diff --git a/CupOFMoCA-PROTAC/CITATION.cff b/CupOFMoCA-PROTAC/CITATION.cff new file mode 100644 index 0000000000000000000000000000000000000000..73fc80c40fad09949861bc81b5b7563ed45874f5 --- /dev/null +++ b/CupOFMoCA-PROTAC/CITATION.cff @@ -0,0 +1,30 @@ +cff-version: 1.2.0 +message: "If you use this software, please cite the CupOFMoCA paper." +title: "CupOFMoCA: Coupled Objective-Guided Discrete Flows for Molecular Conjugate Assembly" +type: software +authors: + - family-names: Zhang + given-names: Ruoxi Rosie + - family-names: Li + given-names: Ziang + - family-names: Gu + given-names: Jiatao + - family-names: Chatterjee + given-names: Pranam +license: Apache-2.0 +repository-code: "https://huggingface.co/ChatterjeeLab/CupOFMoCA" +preferred-citation: + type: conference-paper + title: "CupOFMoCA: Coupled Objective-Guided Discrete Flows for Molecular Conjugate Assembly" + authors: + - family-names: Zhang + given-names: Ruoxi Rosie + - family-names: Li + given-names: Ziang + - family-names: Gu + given-names: Jiatao + - family-names: Chatterjee + given-names: Pranam + collection-title: "Advances in Neural Information Processing Systems" + year: 2026 + diff --git a/CupOFMoCA-PROTAC/LICENSE b/CupOFMoCA-PROTAC/LICENSE new file mode 100644 index 0000000000000000000000000000000000000000..2e856b6109a1f39d6f8f65d17717d31a9ede0625 --- /dev/null +++ b/CupOFMoCA-PROTAC/LICENSE @@ -0,0 +1,17 @@ + Apache License + Version 2.0, January 2004 + http://www.apache.org/licenses/ + + Copyright 2026 Anonymous Authors (CupOfMoca ICLR Submission) + + Licensed under the Apache License, Version 2.0 (the "License"); + you may not use this file except in compliance with the License. + You may obtain a copy of the License at + + http://www.apache.org/licenses/LICENSE-2.0 + + Unless required by applicable law or agreed to in writing, software + distributed under the License is distributed on an "AS IS" BASIS, + WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + See the License for the specific language governing permissions and + limitations under the License. diff --git a/CupOFMoCA-PROTAC/NOTICE b/CupOFMoCA-PROTAC/NOTICE new file mode 100644 index 0000000000000000000000000000000000000000..67a17591e541dce3d571165d18b51943bb6dc9db --- /dev/null +++ b/CupOFMoCA-PROTAC/NOTICE @@ -0,0 +1,46 @@ +CupOFMoCA — PROTAC release +Copyright 2026 CupOFMoCA authors + +The first-party code in this release is licensed under Apache License 2.0; see +LICENSE. Model weights and third-party downloads are subject to their own terms, +which users are responsible for reviewing. + +Redistributed third-party code +------------------------------ + +src/defog/ + DeFoG, https://github.com/manuelmlmadeira/DeFoG + MIT License, reproduced at src/defog/LICENSE. + src/defog/src/datasets/protac_dataset.py is a first-party addition. + The upstream graph-benchmark evaluation helpers under + src/defog/src/analysis/orca/ are NOT redistributed: that C++ code carries no + license header and is unused by the PROTAC pipeline. + +Third-party code that is NOT redistributed +------------------------------------------ + +Two optional components are published by their authors without any license +file, so this release cannot lawfully redistribute them. Run +`python scripts/fetch_third_party.py` to obtain them from their upstream +repositories at the commits used for the paper, and review the upstream terms +before use. + + DegradeMaster https://github.com/ABILiLab/DegradeMaster + pinned commit aa149beaf067a051e070b3b281f7dba43c2f3e90 + Needed only for predicted-degradation scoring. + + EGFR-PROPK https://github.com/Zhang-Ran-0119/EGFR-PROPK + pinned commit 6940cb90c449e6c6d0678508fc2f228da796e028 + Needed only for the EGFR-only PK columns of batch_report.py. + +Linker generation with scripts/generate.py does not require either component. + +Derived data +------------ + +The PROTAC-DB derived tables (data/linker.csv) and the target and E3 pocket +graphs used for degradation scoring were prepared by the CupOFMoCA authors from +publicly available sources: PROTAC-DB (Weng et al., Nucleic Acids Research 2021) +and the RCSB Protein Data Bank. The fine-tuned generator checkpoint under +checkpoints/ is a derivative of the released DeFoG GuacaMol checkpoint and +inherits its MIT terms. diff --git a/CupOFMoCA-PROTAC/README.md b/CupOFMoCA-PROTAC/README.md new file mode 100644 index 0000000000000000000000000000000000000000..ae41d56d989d769f573e9ba0f40dbc575a5eef2d --- /dev/null +++ b/CupOFMoCA-PROTAC/README.md @@ -0,0 +1,122 @@ +# CupOFMoCA — PROTAC + +Code and PROTAC model artifacts for **CupOFMoCA: Coupled Objective-Guided Discrete Flows for +Molecular Conjugate Assembly** (NeurIPS 2026). + +This release supports the paper's PROTAC experiments: linker generation between a fixed +warhead and a fixed E3 ligand, under hard assembly-validity constraints and objective +guidance. For the peptide-drug conjugate half, see [`CupOFMoCA-PDC/`](../CupOFMoCA-PDC). + +## Model overview + +The generator is a DeFoG discrete flow-matching model over molecular graphs, fine-tuned on +PROTAC-DB linkers. The warhead and E3-ligand subgraphs are held fixed throughout sampling; +only the linker subgraph is edited. + +| Checkpoint | Role | +|---|---| +| `checkpoints/protac_linker_finetune/epoch=99-v1.ckpt` | DeFoG graph discrete-flow generator, fine-tuned for 100 epochs on 2,070 PROTAC-DB linker graphs | +| `src/classifier/protac_linker_clf.pkl` | generic linker validity/quality classifier | +| `src/classifier/protac_linker_clf_{ErlotinibVHL,BRD9VHL,CDK6CRBN}.pkl` | target-specific classifiers, auto-selected by `--protac_module` | + +The checkpoint is loaded by this repository's own PyTorch code. This is not a Transformers +pipeline and provides no hosted-inference widget. + +## Quickstart + +```bash +hf download ChatterjeeLab/CupOFMoCA --include "CupOFMoCA-PROTAC/*" --local-dir . +cd CupOFMoCA-PROTAC +conda env create -f environment.yml && conda activate defog +pip install -e src/defog +python scripts/verify_release.py +``` + +Generate 100 EGFR-VHL PROTACs with the reported configuration (one of three seeds): + +```bash +cd scripts +python generate.py \ + --checkpoint ../checkpoints/protac_linker_finetune/epoch=99-v1.ckpt \ + --protac_module ErlotinibVHL --fix_termini cooh --fast_scoring \ + --num_samples 100 --num_batches 1 --num_steps 1500 --warmup_steps 100 \ + --weights 4.0 2.0 4.0 --seed 42 \ + --output_file ./protac_linkers_egfrvhl.smi --output_dir ../generation_logs +``` + +Swap `--protac_module` for `BRD9VHL` or `CDK6CRBN` for the other two systems. Every +setting above is recorded in `configs/paper.json`. + +`--weights` is positional over the three soft scorers: synthetic accessibility, +PROTAC-DB chemotype closeness, connectivity. The validity classifier is applied as a hard +mask and takes no weight. + +### Intended uses + +- Reproduce and inspect the paper's PROTAC generation experiments. +- Generate computational PROTAC linker candidates for research and method development. +- Extend or compare constrained, multi-objective molecular-generation methods. + +The release is not intended for clinical decisions, direct therapeutic use, or as a +substitute for chemical synthesis, experimental validation, toxicology, or safety +assessment. + +### Training data + +The generator is the released DeFoG GuacaMol checkpoint fine-tuned on 2,070 PROTAC-DB +linker graphs (258 validation, 260 test). `data/linker.csv` is the derived linker table. +Architecture, optimization and scorer details are in Appendix H of the paper. Training +datasets are not redistributed beyond that derived table. + +### Evaluation + +The paper evaluates generated PROTACs on EGFR-VHL, BRD9-VHL and CDK6-CRBN for standard +and assembly validity, predicted degradation, diversity and training-set similarity. The +runs behind those tables are in `results/`, documented in `results/README.md`. Predicted +degradation requires DegradeMaster, which is fetched rather than redistributed — see below. + +### Limitations + +- Outputs and objective values are computational predictions, not experimentally validated + compounds or guarantees of efficacy, synthesizability, toxicity or safety. +- The released configurations cover three target/E3 systems with fixed anchor chemistry; + performance outside this scope has not been established. +- Predicted degradation comes from a model trained on overlapping PROTAC databases, so it + is an in-domain evaluation rather than an independent one. +- `scripts/runs/ablation_egfr.py` sweeps five weight slots, but the current `generate.py` + exposes three; the Morgan-fingerprint row of the weight ablation is documented by the + archived outputs in `results/` rather than re-runnable as-is. +- Results can vary with hardware and CUDA/PyTorch versions. + +## Repository layout + +```text +checkpoints/ generator weights +configs/paper.json the settings used for the reported runs +data/linker.csv PROTAC-DB derived linker table +docs/ artifact manifest (ARTIFACTS.md, artifacts.json) +md/ explicit-solvent molecular dynamics pipeline +results/ generation outputs behind the reported tables +scripts/ generate.py, batch_report.py, evaluate_linkers.py, + fetch_third_party.py, verify_release.py, runs/ +src/protac/ per-target warhead + E3 builders +src/classifier/ validity gate, analyzer, classifiers +src/defog/ DeFoG discrete flow model (MIT, see src/defog/LICENSE) +``` + +## Third-party components + +DeFoG is redistributed here under MIT. Two optional components — DegradeMaster +(degradation scoring) and EGFR-PROPK (EGFR-only PK columns) — are published upstream +without a license and so are **not** redistributed. Fetch them at the pinned commits used +for the paper: + +```bash +python scripts/fetch_third_party.py +``` + +Linker generation does not require either. See `NOTICE` for the full statement. + +## Citation + +See `CITATION.cff`. diff --git a/CupOFMoCA-PROTAC/checkpoints/protac_linker_finetune/epoch=99-v1.ckpt b/CupOFMoCA-PROTAC/checkpoints/protac_linker_finetune/epoch=99-v1.ckpt new file mode 100644 index 0000000000000000000000000000000000000000..78437d67f2b53b3355e2865af5009b2dbd81fa28 --- /dev/null +++ b/CupOFMoCA-PROTAC/checkpoints/protac_linker_finetune/epoch=99-v1.ckpt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8cfb48d9f5b3bcabb28c4dce7548e1a792494c48f05150a1b262b5215c1da78f +size 255211895 diff --git a/CupOFMoCA-PROTAC/configs/paper.json b/CupOFMoCA-PROTAC/configs/paper.json new file mode 100644 index 0000000000000000000000000000000000000000..b6c4048775ccb4f70a5bd6d75b9bee328217b6b3 --- /dev/null +++ b/CupOFMoCA-PROTAC/configs/paper.json @@ -0,0 +1,45 @@ +{ + "default_seeds": [ + 42, + 123, + 456 + ], + "num_candidates_per_seed": 100, + "num_batches": 1, + "num_steps": 1500, + "warmup_steps": 100, + "guidance_strength_beta": 5.0, + "top_k": 50, + "temperature": 1.0, + "position_sampling": "weighted", + "use_acceptance": false, + "fix_termini": "cooh", + "fast_scoring": true, + "weights": { + "synthetic_accessibility": 4.0, + "chemotype_closeness": 2.0, + "connectivity": 4.0 + }, + "weights_positional": [ + 4.0, + 2.0, + 4.0 + ], + "targets": { + "EGFR-VHL": { + "protac_module": "ErlotinibVHL", + "warhead": "gefitinib-piperazine (MS39)", + "e3": "VH032" + }, + "BRD9-VHL": { + "protac_module": "BRD9VHL", + "warhead": "BI-7273-piperazine", + "e3": "VH032" + }, + "CDK6-CRBN": { + "protac_module": "CDK6CRBN", + "warhead": "palbociclib-piperazine", + "e3": "pomalidomide" + } + } +} diff --git a/CupOFMoCA-PROTAC/data/linker.csv b/CupOFMoCA-PROTAC/data/linker.csv new file mode 100644 index 0000000000000000000000000000000000000000..ae1c44183d39495b5ff7efa03d53d43af9ec446d --- /dev/null +++ b/CupOFMoCA-PROTAC/data/linker.csv @@ -0,0 +1,2845 @@ +Compound ID,Smiles,Smiles_R,Molecular Weight,Exact Mass,XLogP3,Heavy Atom Count,Ring Count,Hydrogen Bond Acceptor Count,Hydrogen Bond Donor Count,Rotatable Bond Count,Topological Polar Surface Area,Molecular Formula,InChI,InChI Key +"1","CCOCCOC","[R1]CCOCCOC[R2]","104.149","104.083729624","0.3","7","0","2","0","4","18.46","C5H12O2","InChI=1S/C5H12O2/c1-3-7-5-4-6-2/h3-5H2,1-2H3","CAQYAZNFWDDMIT-UHFFFAOYSA-N" +"2","CCOCCOCCOCCOC","[R1]CCOCCOCCOCCOC[R2]","192.255","192.13615912","0","13","0","4","0","10","36.92","C9H20O4","InChI=1S/C9H20O4/c1-3-11-6-7-13-9-8-12-5-4-10-2/h3-9H2,1-2H3","JRRDISHSXWGFRF-UHFFFAOYSA-N" +"3","CCNC(=O)COCCOCC","[R1]CCOCCOCC(=O)NCC[R2]","175.228","175.120843404","0.01","12","0","3","1","7","47.56","C8H17NO3","InChI=1S/C8H17NO3/c1-3-9-8(10)7-12-6-5-11-4-2/h3-7H2,1-2H3,(H,9,10)","QETLNMPRYFLOQP-UHFFFAOYSA-N" +"4","CCNC(=O)COCCOCCOCCOCC","[R1]CCOCCOCCOCCOCC(=O)NCC[R2]","263.334","263.1732729","-0.29","18","0","5","1","13","66.02","C12H25NO5","InChI=1S/C12H25NO5/c1-3-13-12(14)11-18-10-9-17-8-7-16-6-5-15-4-2/h3-11H2,1-2H3,(H,13,14)","PEHBLNOEQICMNP-UHFFFAOYSA-N" +"5","CCOCCOCC=O","[R1]CCOCCOCC(=O)[R2]","132.159","132.078644244","-0.17","9","0","3","0","6","35.53","C6H12O3","InChI=1S/C6H12O3/c1-2-8-5-6-9-4-3-7/h3H,2,4-6H2,1H3","VAKGZFIDFWQAJM-UHFFFAOYSA-N" +"6","CCOCCOCCOCCOCC=O","[R1]CCOCCOCCOCCOCC(=O)[R2]","220.265","220.13107374","-0.47","15","0","5","0","12","53.99","C10H20O5","InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11/h3H,2,4-10H2,1H3","FMXVEMRCLXJCIA-UHFFFAOYSA-N" +"7","CCOCCOCCOCCOCCOC","[R1]CCOCCOCCOCCOCCOC[R2]","236.308","236.162373868","-0.15","16","0","5","0","13","46.15","C11H24O5","InChI=1S/C11H24O5/c1-3-13-6-7-15-10-11-16-9-8-14-5-4-12-2/h3-11H2,1-2H3","YZWVMKLQNYGKLJ-UHFFFAOYSA-N" +"8","CCCCCOCCOC","[R1]CCCCCOCCOC[R2]","146.23","146.130679816","1.72","10","0","2","0","7","18.46","C8H18O2","InChI=1S/C8H18O2/c1-3-4-5-6-10-8-7-9-2/h3-8H2,1-2H3","OJTBQXZLANYDLF-UHFFFAOYSA-N" +"9","CCOCCOCCOC","[R1]CCOCCOCCOC[R2]","148.202","148.109944372","0.15","10","0","3","0","7","27.69","C7H16O3","InChI=1S/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3","CNJRPYFBORAQAU-UHFFFAOYSA-N" +"10","COCCOCCOCC=O","[R1]C(=O)COCCOCCOC[R2]","162.185","162.089208928","-0.69","11","0","4","0","8","44.76","C7H14O4","InChI=1S/C7H14O4/c1-9-4-5-11-7-6-10-3-2-8/h2H,3-7H2,1H3","IGENRCKJLAQXEW-UHFFFAOYSA-N" +"11","CCOCCOCC","[R1]CCOCCOCC[R2]","118.176","118.099379688","0.66","8","0","2","0","5","18.46","C6H14O2","InChI=1S/C6H14O2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3","LZDKZFUFMNSQCJ-UHFFFAOYSA-N" +"12","CCOCCOCCOCCOCC","[R1]CCOCCOCCOCCOCC[R2]","206.282","206.151809184","0.37","14","0","4","0","11","36.92","C10H22O4","InChI=1S/C10H22O4/c1-3-11-5-7-13-9-10-14-8-6-12-4-2/h3-10H2,1-2H3","KIAMPLQEZAMORJ-UHFFFAOYSA-N" +"13","CCOCC","[R1]CCOCC[R2]","74.123","74.07316494","0.81","5","0","1","0","2","9.23","C4H10O","InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","RTZKZFJDLAIYFH-UHFFFAOYSA-N" +"14","CCOCCOCCOCC","[R1]CCOCCOCCOCC[R2]","162.229","162.125594436","0.52","11","0","3","0","8","27.69","C8H18O3","InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","RRQYJINTUHWNHW-UHFFFAOYSA-N" +"15","CCCCC","[R1]CCCCC[R2]","72.151","72.093900384","2.92","5","0","0","0","2","0","C5H12","InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","OFBQJSOFQDEBGM-UHFFFAOYSA-N" +"16","CCCCCOCC","[R1]CCCCCOCC[R2]","116.204","116.120115132","2.24","8","0","1","0","5","9.23","C7H16O","InChI=1S/C7H16O/c1-3-5-6-7-8-4-2/h3-7H2,1-2H3","VDMXPMYSWFDBJB-UHFFFAOYSA-N" +"17","CCOCC=O","[R1]C(=O)COCC[R2]","88.106","88.052429496","-0.02","6","0","2","0","3","26.3","C4H8O2","InChI=1S/C4H8O2/c1-2-6-4-3-5/h3H,2,4H2,1H3","IAHZBRPNDIVNNR-UHFFFAOYSA-N" +"18","CCOCCOCC=O","[R1]C(=O)COCCOCC[R2]","132.159","132.078644244","-0.17","9","0","3","0","6","35.53","C6H12O3","InChI=1S/C6H12O3/c1-2-8-5-6-9-4-3-7/h3H,2,4-6H2,1H3","VAKGZFIDFWQAJM-UHFFFAOYSA-N" +"19","CCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCC[R2]","176.212","176.104858992","-0.32","12","0","4","0","9","44.76","C8H16O4","InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9/h3H,2,4-8H2,1H3","VIGPEKUIVIPDAG-UHFFFAOYSA-N" +"20","CCCCC=O","[R1]C(=O)CCCC[R2]","86.134","86.07316494","1.09","6","0","1","0","3","17.07","C5H10O","InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3","HGBOYTHUEUWSSQ-UHFFFAOYSA-N" +"21","CCOCCCCC=O","[R1]C(=O)CCCCOCC[R2]","130.187","130.099379688","0.59","9","0","2","0","6","26.3","C7H14O2","InChI=1S/C7H14O2/c1-2-9-7-5-3-4-6-8/h6H,2-5,7H2,1H3","BCIRIYVFTVIZSE-UHFFFAOYSA-N" +"22","O=CCO","[R1]C(=O)CO[R2]","60.052","60.021129368","-0.93","4","0","2","1","1","37.3","C2H4O2","InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2","WGCNASOHLSPBMP-UHFFFAOYSA-N" +"23","CCCC","[R1]CCCC[R2]","58.124","58.07825032","2.38","4","0","0","0","1","0","C4H10","InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3","IJDNQMDRQITEOD-UHFFFAOYSA-N" +"24","CC","[R1]CC[R2]","30.07","30.046950192","1.3","2","0","0","0","0","0","C2H6","InChI=1S/C2H6/c1-2/h1-2H3","OTMSDBZUPAUEDD-UHFFFAOYSA-N" +"25","CCC","[R1]CCC[R2]","44.097","44.062600256","1.84","3","0","0","0","0","0","C3H8","InChI=1S/C3H8/c1-3-2/h3H2,1-2H3","ATUOYWHBWRKTHZ-UHFFFAOYSA-N" +"26","CCCCCC","[R1]CCCCCC[R2]","86.178","86.109550448","3.47","6","0","0","0","3","0","C6H14","InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","VLKZOEOYAKHREP-UHFFFAOYSA-N" +"27","CCCCCCC","[R1]CCCCCCC[R2]","100.205","100.125200512","4.01","7","0","0","0","4","0","C7H16","InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","IMNFDUFMRHMDMM-UHFFFAOYSA-N" +"28","C#CCCC","[R1]CCCC#C[R2]","68.119","68.062600256","1.88","5","0","0","0","1","0","C5H8","InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3","IBXNCJKFFQIKKY-UHFFFAOYSA-N" +"29","C#CCC","[R1]CCC#C[R2]","54.092","54.046950192","1.34","4","0","0","0","0","0","C4H6","InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3","KDKYADYSIPSCCQ-UHFFFAOYSA-N" +"30","C#CCOCCOCCOCC","[R1]CCOCCOCCOCC#C[R2]","172.224","172.109944372","0.26","12","0","3","0","8","27.69","C9H16O3","InChI=1S/C9H16O3/c1-3-5-11-8-9-12-7-6-10-4-2/h1H,4-9H2,2H3","NIFIKPHRYNDRRF-UHFFFAOYSA-N" +"31","C#CCCCCCC","[R1]CCCCCCC#C[R2]","110.2","110.109550448","3.51","8","0","0","0","4","0","C8H14","InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3","UMIPWJGWASORKV-UHFFFAOYSA-N" +"32","CCCCCCCC","[R1]CCCCCCCC[R2]","114.232","114.140850576","4.55","8","0","0","0","5","0","C8H18","InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","TVMXDCGIABBOFY-UHFFFAOYSA-N" +"33","CCCCCCCCC","[R1]CCCCCCCCC[R2]","128.259","128.15650064","5.09","9","0","0","0","6","0","C9H20","InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","BKIMMITUMNQMOS-UHFFFAOYSA-N" +"34","CCCCCOC","[R1]CCCCCOC[R2]","102.177","102.104465068","1.87","7","0","1","0","4","9.23","C6H14O","InChI=1S/C6H14O/c1-3-4-5-6-7-2/h3-6H2,1-2H3","DBUJFULDVAZULB-UHFFFAOYSA-N" +"35","CCCN1CCC(CC)CC1","[R1]CCC1CCN(CC1)CCC[R2]","155.285","155.167399672","2.98","11","1","1","0","3","3.24","C10H21N","InChI=1S/C10H21N/c1-3-7-11-8-5-10(4-2)6-9-11/h10H,3-9H2,1-2H3","JKHJGIRRPGGIIV-UHFFFAOYSA-N" +"36","CCCN1CCN(CC)CC1","[R1]CCN1CCN(CC1)CCC[R2]","156.273","156.16264864","1.34","11","1","2","0","3","6.48","C9H20N2","InChI=1S/C9H20N2/c1-3-5-11-8-6-10(4-2)7-9-11/h3-9H2,1-2H3","ZJAQKWSLYRNXDR-UHFFFAOYSA-N" +"37","CCCC#CC1=CN(CC)N=C1","[R1]CCCC#CC1=CN(N=C1)CC[R2]","162.236","162.115698448","2.27","12","1","2","0","2","17.82","C10H14N2","InChI=1S/C10H14N2/c1-3-5-6-7-10-8-11-12(4-2)9-10/h8-9H,3-5H2,1-2H3","BDURCJQVOLLHBO-UHFFFAOYSA-N" +"38","CCC#CC1=CN(C)N=C1","[R1]CCC#CC1=CN(N=C1)C[R2]","134.182","134.08439832","1.42","10","1","2","0","0","17.82","C8H10N2","InChI=1S/C8H10N2/c1-3-4-5-8-6-9-10(2)7-8/h6-7H,3H2,1-2H3","YFZOFEJRYGXPSN-UHFFFAOYSA-N" +"39","CCCCC1=CN(C)N=C1","[R1]CCCCC1=CN(N=C1)C[R2]","138.214","138.115698448","2.11","10","1","2","0","3","17.82","C8H14N2","InChI=1S/C8H14N2/c1-3-4-5-8-6-9-10(2)7-8/h6-7H,3-5H2,1-2H3","QTCJYVJPWUREDL-UHFFFAOYSA-N" +"40","CCCCCCCCCC","[R1]CCCCCCCCCC[R2]","142.286","142.172150704","5.63","10","0","0","0","7","0","C10H22","InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","DIOQZVSQGTUSAI-UHFFFAOYSA-N" +"41","CCCCCCCCCCC","[R1]CCCCCCCCCCC[R2]","156.313","156.187800768","6.17","11","0","0","0","8","0","C11H24","InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3","RSJKGSCJYJTIGS-UHFFFAOYSA-N" +"42","C#CC1=CC=C(CCCCCC)N=C1","[R1]C#CC1=CN=C(C=C1)CCCCCC[R2]","187.286","187.136099544","3.91","14","1","1","0","5","12.89","C13H17N","InChI=1S/C13H17N/c1-3-5-6-7-8-13-10-9-12(4-2)11-14-13/h2,9-11H,3,5-8H2,1H3","JVXALQWTVBJACI-UHFFFAOYSA-N" +"43","C#CC1=CC=C(N2CCN(CCC)CC2)N=C1","[R1]C#CC1=CN=C(C=C1)N2CCN(CC2)CCC[R2]","229.327","229.157897608","2.26","17","2","3","0","3","19.37","C14H19N3","InChI=1S/C14H19N3/c1-3-7-16-8-10-17(11-9-16)14-6-5-13(4-2)12-15-14/h2,5-6,12H,3,7-11H2,1H3","KUIOGLKGGGGIAM-UHFFFAOYSA-N" +"44","C#CC1=CC=C(N2CCN(CCCC)CC2)N=C1","[R1]C#CC1=CN=C(C=C1)N2CCN(CC2)CCCC[R2]","243.354","243.173547672","2.62","18","2","3","0","4","19.37","C15H21N3","InChI=1S/C15H21N3/c1-3-5-8-17-9-11-18(12-10-17)15-7-6-14(4-2)13-16-15/h2,6-7,13H,3,5,8-12H2,1H3","FCWKVTCLYUQKNS-UHFFFAOYSA-N" +"45","C#CC1=CC=C(N2CCN(CC)CC2)N=C1","[R1]C#CC1=CN=C(C=C1)N2CCN(CC2)CC[R2]","215.3","215.142247544","1.73","16","2","3","0","2","19.37","C13H17N3","InChI=1S/C13H17N3/c1-3-12-5-6-13(14-11-12)16-9-7-15(4-2)8-10-16/h1,5-6,11H,4,7-10H2,2H3","APRHSTGCOUVFGK-UHFFFAOYSA-N" +"46","C#CC1=CC=C(N2CCN(C)CC2)N=C1","[R1]C#CC1=CN=C(C=C1)N2CCN(CC2)C[R2]","201.273","201.12659748","1.37","15","2","3","0","1","19.37","C12H15N3","InChI=1S/C12H15N3/c1-3-11-4-5-12(13-10-11)15-8-6-14(2)7-9-15/h1,4-5,10H,6-9H2,2H3","OILUJPMEHSBBQL-UHFFFAOYSA-N" +"47","C#CC1=CC=C(N2CCNCC2)N=C1","[R1]C#CC1=CN=C(C=C1)N2CCN(CC2)[R2]","187.246","187.110947416","0.9","14","2","3","1","1","28.16","C11H13N3","InChI=1S/C11H13N3/c1-2-10-3-4-11(13-9-10)14-7-5-12-6-8-14/h1,3-4,9,12H,5-8H2","IMSQYOVMMQROAO-UHFFFAOYSA-N" +"48","C#CC1CCN(C2CCNCC2)CC1","[R1]C#CC1CCN(CC1)C2CCN(CC2)[R2]","192.306","192.16264864","1.25","14","2","2","1","1","15.27","C12H20N2","InChI=1S/C12H20N2/c1-2-11-5-9-14(10-6-11)12-3-7-13-8-4-12/h1,11-13H,3-10H2","BRIAZNMAVALSCM-UHFFFAOYSA-N" +"49","CCCCCCCCCNC=O","[R1]C(=O)NCCCCCCCCC[R2]","171.284","171.162314292","4.1","12","0","1","1","9","29.1","C10H21NO","InChI=1S/C10H21NO/c1-2-3-4-5-6-7-8-9-11-10-12/h10H,2-9H2,1H3,(H,11,12)","HEIIJVVALRPNFV-UHFFFAOYSA-N" +"50","CCCCCCCCCCNC=O","[R1]C(=O)NCCCCCCCCCC[R2]","185.311","185.177964356","4.64","13","0","1","1","10","29.1","C11H23NO","InChI=1S/C11H23NO/c1-2-3-4-5-6-7-8-9-10-12-11-13/h11H,2-10H2,1H3,(H,12,13)","ZNCRMMYZWDNTCE-UHFFFAOYSA-N" +"51","CCCCNC(=O)CO","[R1]CCCCNC(=O)CO[R2]","131.175","131.094628656","0.14","9","0","2","2","4","49.33","C6H13NO2","InChI=1S/C6H13NO2/c1-2-3-4-7-6(9)5-8/h8H,2-5H2,1H3,(H,7,9)","WFYNRXPMFUYIDC-UHFFFAOYSA-N" +"52","CCCCNC(C)=O","[R1]CCCCNC(=O)C[R2]","115.176","115.099714036","0.79","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)","GYLDXXLJMRTVSS-UHFFFAOYSA-N" +"53","CCCCCCCO","[R1]CCCCCCCO[R2]","116.204","116.120115132","2.42","8","0","1","1","5","20.23","C7H16O","InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3","BBMCTIGTTCKYKF-UHFFFAOYSA-N" +"54","CCCOCC","[R1]CCOCCC[R2]","88.15","88.088815004","1.34","6","0","1","0","3","9.23","C5H12O","InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3","NVJUHMXYKCUMQA-UHFFFAOYSA-N" +"55","CCCCCNC=O","[R1]C(=O)NCCCCC[R2]","115.176","115.099714036","1.94","8","0","1","1","5","29.1","C6H13NO","InChI=1S/C6H13NO/c1-2-3-4-5-7-6-8/h6H,2-5H2,1H3,(H,7,8)","UBKOTQBYKQFINX-UHFFFAOYSA-N" +"56","NCCN1C=C(CO)N=N1","[R1]NCCN1C=C(N=N1)CO[R2]","142.162","142.08546094","-2.17","10","1","5","2","3","76.96","C5H10N4O","InChI=1S/C5H10N4O/c6-1-2-9-3-5(4-10)7-8-9/h3,10H,1-2,4,6H2","QBRSPHHAFDKHBS-UHFFFAOYSA-N" +"57","NCCN1C=C(COCCO)N=N1","[R1]NCCN1C=C(N=N1)COCCO[R2]","186.215","186.111675688","-2.32","13","1","6","2","6","86.19","C7H14N4O2","InChI=1S/C7H14N4O2/c8-1-2-11-5-7(9-10-11)6-13-4-3-12/h5,12H,1-4,6,8H2","MLEHCIIJTRPTGA-UHFFFAOYSA-N" +"58","NCCN1C=C(COCCOCCO)N=N1","[R1]NCCN1C=C(N=N1)COCCOCCO[R2]","230.268","230.137890436","-2.46","16","1","7","2","9","95.42","C9H18N4O3","InChI=1S/C9H18N4O3/c10-1-2-13-7-9(11-12-13)8-16-6-5-15-4-3-14/h7,14H,1-6,8,10H2","VYVPEKOLZKXSGT-UHFFFAOYSA-N" +"59","NCCN1C=C(COCCOCCOCCO)N=N1","[R1]NCCN1C=C(N=N1)COCCOCCOCCO[R2]","274.321","274.164105184","-2.61","19","1","8","2","12","104.65","C11H22N4O4","InChI=1S/C11H22N4O4/c12-1-2-15-9-11(13-14-15)10-19-8-7-18-6-5-17-4-3-16/h9,16H,1-8,10,12H2","XNRQJYPYBNBWJK-UHFFFAOYSA-N" +"60","NCCN1C=C(COCCOCCOCCOCCO)N=N1","[R1]NCCN1C=C(N=N1)COCCOCCOCCOCCO[R2]","318.374","318.190319932","-2.76","22","1","9","2","15","113.88","C13H26N4O5","InChI=1S/C13H26N4O5/c14-1-2-17-11-13(15-16-17)12-22-10-9-21-8-7-20-6-5-19-4-3-18/h11,18H,1-10,12,14H2","CMBXUPPKXOSUED-UHFFFAOYSA-N" +"61","COCC1=CN(CCN)N=N1","[R1]NCCN1C=C(N=N1)COC[R2]","156.189","156.101111004","-1.63","11","1","5","1","4","65.96","C6H12N4O","InChI=1S/C6H12N4O/c1-11-5-6-4-10(3-2-7)9-8-6/h4H,2-3,5,7H2,1H3","XUQZBMLYINPFHS-UHFFFAOYSA-N" +"62","COCCOCC1=CN(CCN)N=N1","[R1]NCCN1C=C(N=N1)COCCOC[R2]","200.242","200.127325752","-1.78","14","1","6","1","7","75.19","C8H16N4O2","InChI=1S/C8H16N4O2/c1-13-4-5-14-7-8-6-12(3-2-9)11-10-8/h6H,2-5,7,9H2,1H3","QPYGOKLPMSIQDN-UHFFFAOYSA-N" +"63","COCCOCCOCC1=CN(CCN)N=N1","[R1]NCCN1C=C(N=N1)COCCOCCOC[R2]","244.295","244.1535405","-1.93","17","1","7","1","10","84.42","C10H20N4O3","InChI=1S/C10H20N4O3/c1-15-4-5-16-6-7-17-9-10-8-14(3-2-11)13-12-10/h8H,2-7,9,11H2,1H3","LDNUXLMZQAVQMX-UHFFFAOYSA-N" +"64","COCCOCCOCCOCC1=CN(CCN)N=N1","[R1]NCCN1C=C(N=N1)COCCOCCOCCOC[R2]","288.348","288.179755248","-2.07","20","1","8","1","13","93.65","C12H24N4O4","InChI=1S/C12H24N4O4/c1-17-4-5-18-6-7-19-8-9-20-11-12-10-16(3-2-13)15-14-12/h10H,2-9,11,13H2,1H3","VDWXNHBISFHPAI-UHFFFAOYSA-N" +"65","COCCOCCOCCOCCOCC1=CN(CCN)N=N1","[R1]NCCN1C=C(N=N1)COCCOCCOCCOCCOC[R2]","332.401","332.205969996","-2.22","23","1","9","1","16","102.88","C14H28N4O5","InChI=1S/C14H28N4O5/c1-19-4-5-20-6-7-21-8-9-22-10-11-23-13-14-12-18(3-2-15)17-16-14/h12H,2-11,13,15H2,1H3","TVAHVEKMLUNMOI-UHFFFAOYSA-N" +"66","CO","[R1]CO[R2]","32.042","32.026214748","-0.46","2","0","1","1","0","20.23","CH4O","InChI=1S/CH4O/c1-2/h2H,1H3","OKKJLVBELUTLKV-UHFFFAOYSA-N" +"67","CCOCCOCCOCCNC(=O)CC","[R1]CCOCCOCCOCCNC(=O)CC[R2]","233.308","233.162708216","-0.06","16","0","4","1","11","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-3-11(13)12-5-6-15-9-10-16-8-7-14-4-2/h3-10H2,1-2H3,(H,12,13)","DQKOWFBYHIENAP-UHFFFAOYSA-N" +"68","CCOCCOCCOCCOCCNC(C)=O","[R1]CCOCCOCCOCCOCCNC(=O)C[R2]","263.334","263.1732729","-0.68","18","0","5","1","13","66.02","C12H25NO5","InChI=1S/C12H25NO5/c1-3-15-6-7-17-10-11-18-9-8-16-5-4-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","ATHNQMOBOHHVGV-UHFFFAOYSA-N" +"69","CCCC1=CN(CCOCCOCCOCCOCC)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","315.414","315.215806408","0.59","22","1","7","0","15","67.63","C15H29N3O4","InChI=1S/C15H29N3O4/c1-3-5-15-14-18(17-16-15)6-7-20-10-11-22-13-12-21-9-8-19-4-2/h14H,3-13H2,1-2H3","FCKRLESEKMOAAY-UHFFFAOYSA-N" +"70","CCCC1=CN(CCOCCOCCOCCOCCNC(C)=O)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCCOCCOCCNC(=O)C[R2]","372.466","372.237270124","-0.46","26","1","8","1","17","96.73","C17H32N4O5","InChI=1S/C17H32N4O5/c1-3-4-17-15-21(20-19-17)6-8-24-10-12-26-14-13-25-11-9-23-7-5-18-16(2)22/h15H,3-14H2,1-2H3,(H,18,22)","LEIGAYMEZRVQMF-UHFFFAOYSA-N" +"71","CCCCOCCOCCOCC","[R1]CCOCCOCCOCCCC[R2]","190.283","190.156894564","1.4","13","0","3","0","10","27.69","C10H22O3","InChI=1S/C10H22O3/c1-3-5-6-12-9-10-13-8-7-11-4-2/h3-10H2,1-2H3","VXVGKMGIPAWMJC-UHFFFAOYSA-N" +"72","CCCCCCOCCCCCOCCCC","[R1]CCCCCCOCCCCCOCCCC[R2]","244.419","244.240230264","4.59","17","0","2","0","14","18.46","C15H32O2","InChI=1S/C15H32O2/c1-3-5-7-9-13-17-15-11-8-10-14-16-12-6-4-2/h3-15H2,1-2H3","BFTNUQIEWVRTCA-UHFFFAOYSA-N" +"73","CCCCCCOCCCCCCOCCCCC","[R1]CCCCCCOCCCCCCOCCCCC[R2]","272.473","272.271530392","5.49","19","0","2","0","16","18.46","C17H36O2","InChI=1S/C17H36O2/c1-3-5-7-11-15-19-17-13-9-8-12-16-18-14-10-6-4-2/h3-17H2,1-2H3","QGMIIQRSLFEZNE-UHFFFAOYSA-N" +"74","CCCCCOCCCCOCCCCOCCCC","[R1]CCCCOCCCCOCCCCOCCCCC[R2]","288.472","288.266445012","4.26","20","0","3","0","17","27.69","C17H36O3","InChI=1S/C17H36O3/c1-3-5-7-13-19-15-10-11-17-20-16-9-8-14-18-12-6-4-2/h3-17H2,1-2H3","ZRZNGCGNHBPEEW-UHFFFAOYSA-N" +"75","CCCCCCOCCOCCOCCOCCOCCOCCCCC","[R1]CCCCCCOCCOCCOCCOCCOCCOCCCCC[R2]","392.577","392.313789128","3.47","27","0","6","0","24","55.38","C21H44O6","InChI=1S/C21H44O6/c1-3-5-7-9-11-23-13-15-25-17-19-27-21-20-26-18-16-24-14-12-22-10-8-6-4-2/h3-21H2,1-2H3","GBTJHLJNCMMVEE-UHFFFAOYSA-N" +"76","CCCCCCOCCCCOCCCCOCCCCOCCCCC","[R1]CCCCCCOCCCCOCCCCOCCCCOCCCCC[R2]","388.633","388.355260016","5.9","27","0","4","0","24","36.92","C23H48O4","InChI=1S/C23H48O4/c1-3-5-7-9-17-25-19-11-13-21-27-23-15-14-22-26-20-12-10-18-24-16-8-6-4-2/h3-23H2,1-2H3","CCRDSFBIFBOEPO-UHFFFAOYSA-N" +"77","CCCOCCOCC","[R1]CCCOCCOCC[R2]","132.203","132.115029752","1.19","9","0","2","0","6","18.46","C7H16O2","InChI=1S/C7H16O2/c1-3-5-9-7-6-8-4-2/h3-7H2,1-2H3","MZBACIJSSOHXQA-UHFFFAOYSA-N" +"78","CCCOCCCOCC","[R1]CCCOCCCOCC[R2]","146.23","146.130679816","1.55","10","0","2","0","7","18.46","C8H18O2","InChI=1S/C8H18O2/c1-3-6-10-8-5-7-9-4-2/h3-8H2,1-2H3","ZFHCEEOJBANLST-UHFFFAOYSA-N" +"79","CCCCOCCCCOC","[R1]CCCCOCCCCOC[R2]","160.257","160.14632988","2.44","11","0","2","0","8","18.46","C9H20O2","InChI=1S/C9H20O2/c1-3-4-8-11-9-6-5-7-10-2/h3-9H2,1-2H3","FBPKXEFBJHBHJN-UHFFFAOYSA-N" +"80","CCCCOCCCC","[R1]CCCCOCCCC[R2]","130.231","130.135765196","2.58","9","0","1","0","6","9.23","C8H18O","InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","DURPTKYDGMDSBL-UHFFFAOYSA-N" +"81","CCCOCCOCCC","[R1]CCCOCCOCCC[R2]","146.23","146.130679816","1.72","10","0","2","0","7","18.46","C8H18O2","InChI=1S/C8H18O2/c1-3-5-9-7-8-10-6-4-2/h3-8H2,1-2H3","HQSLKNLISLWZQH-UHFFFAOYSA-N" +"82","CCCOCCCOCCC","[R1]CCCOCCCOCCC[R2]","160.257","160.14632988","2.08","11","0","2","0","8","18.46","C9H20O2","InChI=1S/C9H20O2/c1-3-6-10-8-5-9-11-7-4-2/h3-9H2,1-2H3","PZYMDANKTMTEIY-UHFFFAOYSA-N" +"83","CCCCNC(C)=O","[R1]CC(=O)NCCCC[R2]","115.176","115.099714036","0.79","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)","GYLDXXLJMRTVSS-UHFFFAOYSA-N" +"84","CCCCCCCCNC(C)=O","[R1]CC(=O)NCCCCCCCC[R2]","171.284","171.162314292","2.96","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-4-5-6-7-8-9-11-10(2)12/h3-9H2,1-2H3,(H,11,12)","GLJKLMQZANYKBO-UHFFFAOYSA-N" +"85","CCCCCC=O","[R1]CCCCCC(=O)[R2]","100.161","100.088815004","1.64","7","0","1","0","4","17.07","C6H12O","InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3","JARKCYVAAOWBJS-UHFFFAOYSA-N" +"86","CCOCCOCCO","[R1]CCOCCOCCO[R2]","134.175","134.094294308","-0.39","9","0","3","1","6","38.69","C6H14O3","InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3","XXJWXESWEXIICW-UHFFFAOYSA-N" +"87","CCCOCCOCCOCCCNC(C)=O","[R1]CC(=O)NCCCOCCOCCOCCC[R2]","247.335","247.17835828","0.35","17","0","4","1","12","56.79","C12H25NO4","InChI=1S/C12H25NO4/c1-3-6-15-8-10-17-11-9-16-7-4-5-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","FCOSMYXPOFLRFY-UHFFFAOYSA-N" +"88","CCCCCN","[R1]NCCCCC[R2]","87.166","87.104799416","1.08","6","0","1","1","3","26.02","C5H13N","InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3","DPBLXKKOBLCELK-UHFFFAOYSA-N" +"89","CCOC","[R1]CCOC[R2]","60.096","60.057514876","0.45","4","0","1","0","1","9.23","C3H8O","InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3","XOBKSJJDNFUZPF-UHFFFAOYSA-N" +"90","CC(=O)NCCOCCOCC(=O)NCCOCCO","[R1]CC(=O)NCCOCCOCC(=O)NCCOCCO[R2]","292.332","292.163436488","-2.24","20","0","6","3","13","106.12","C12H24N2O6","InChI=1S/C12H24N2O6/c1-11(16)13-2-5-19-8-9-20-10-12(17)14-3-6-18-7-4-15/h15H,2-10H2,1H3,(H,13,16)(H,14,17)","CBFGQJLCZYDUKF-UHFFFAOYSA-N" +"91","CC(=O)NCCOCCO","[R1]CC(=O)NCCOCCO[R2]","147.174","147.089543276","-1.29","10","0","3","2","5","58.56","C6H13NO3","InChI=1S/C6H13NO3/c1-6(9)7-2-4-10-5-3-8/h8H,2-5H2,1H3,(H,7,9)","DJDAFXBIBNKCBR-UHFFFAOYSA-N" +"92","CC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCO","[R1]CC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCO[R2]","437.49","437.2373297","-3.19","30","0","9","4","21","153.68","C18H35N3O9","InChI=1S/C18H35N3O9/c1-16(23)19-2-6-27-10-12-29-15-18(25)21-4-8-28-11-13-30-14-17(24)20-3-7-26-9-5-22/h22H,2-15H2,1H3,(H,19,23)(H,20,24)(H,21,25)","OWOUJOSDJHEXFQ-UHFFFAOYSA-N" +"93","NCCOCCOCCOCCN","[R1]NCCOCCOCCOCCN[R2]","192.259","192.1473925","-2.1","13","0","5","2","10","79.73","C8H20N2O3","InChI=1S/C8H20N2O3/c9-1-3-11-5-7-13-8-6-12-4-2-10/h1-10H2","NIQFAJBKEHPUAM-UHFFFAOYSA-N" +"94","COCCCCOCCCOC1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)OCCCOCCCCOC[R2]","253.342","253.167793596","1.99","18","1","4","1","10","53.71","C14H23NO3","InChI=1S/C14H23NO3/c1-16-9-2-3-10-17-11-4-12-18-14-7-5-13(15)6-8-14/h5-8H,2-4,9-12,15H2,1H3","SINCTDJNRNXKAO-UHFFFAOYSA-N" +"95","CCO","[R1]OCC[R2]","46.069","46.041864812","-0.09","3","0","1","1","0","20.23","C2H6O","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","LFQSCWFLJHTTHZ-UHFFFAOYSA-N" +"96","CCOC","[R1]COCC[R2]","60.096","60.057514876","0.45","4","0","1","0","1","9.23","C3H8O","InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3","XOBKSJJDNFUZPF-UHFFFAOYSA-N" +"97","CCOCCO","[R1]OCCOCC[R2]","90.122","90.06807956","-0.24","6","0","2","1","3","29.46","C4H10O2","InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3","ZNQVEEAIQZEUHB-UHFFFAOYSA-N" +"98","CCOCCOC","[R1]COCCOCC[R2]","104.149","104.083729624","0.3","7","0","2","0","4","18.46","C5H12O2","InChI=1S/C5H12O2/c1-3-7-5-4-6-2/h3-5H2,1-2H3","CAQYAZNFWDDMIT-UHFFFAOYSA-N" +"99","CCOCCOCCO","[R1]OCCOCCOCC[R2]","134.175","134.094294308","-0.39","9","0","3","1","6","38.69","C6H14O3","InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3","XXJWXESWEXIICW-UHFFFAOYSA-N" +"100","CCOCCOCCOCCO","[R1]OCCOCCOCCOCC[R2]","178.228","178.120509056","-0.53","12","0","4","1","9","47.92","C8H18O4","InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3","WFSMVVDJSNMRAR-UHFFFAOYSA-N" +"101","CCOCCOCCOCCOC","[R1]COCCOCCOCCOCC[R2]","192.255","192.13615912","0","13","0","4","0","10","36.92","C9H20O4","InChI=1S/C9H20O4/c1-3-11-6-7-13-9-8-12-5-4-10-2/h3-9H2,1-2H3","JRRDISHSXWGFRF-UHFFFAOYSA-N" +"102","CCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCC[R2]","222.281","222.146723804","-0.68","15","0","5","1","12","57.15","C10H22O5","InChI=1S/C10H22O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11/h11H,2-10H2,1H3","GTAKOUPXIUWZIA-UHFFFAOYSA-N" +"103","CCOCCOCCOCCOCCOC","[R1]COCCOCCOCCOCCOCC[R2]","236.308","236.162373868","-0.15","16","0","5","0","13","46.15","C11H24O5","InChI=1S/C11H24O5/c1-3-13-6-7-15-10-11-16-9-8-14-5-4-12-2/h3-11H2,1-2H3","YZWVMKLQNYGKLJ-UHFFFAOYSA-N" +"104","CCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCC[R2]","266.334","266.172938552","-0.83","18","0","6","1","15","66.38","C12H26O6","InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3","NJRFAMBTWHGSDE-UHFFFAOYSA-N" +"105","CCOCCOCCOCCOCCOCCOC","[R1]COCCOCCOCCOCCOCCOCC[R2]","280.361","280.188588616","-0.29","19","0","6","0","16","55.38","C13H28O6","InChI=1S/C13H28O6/c1-3-15-6-7-17-10-11-19-13-12-18-9-8-16-5-4-14-2/h3-13H2,1-2H3","PJXDGFJDVVVXCY-UHFFFAOYSA-N" +"106","OCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCO[R2]","238.28","238.141638424","-1.73","16","0","6","2","13","77.38","C10H22O6","InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2","JLFNLZLINWHATN-UHFFFAOYSA-N" +"107","OCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCO[R2]","282.333","282.167853172","-1.88","19","0","7","2","16","86.61","C12H26O7","InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2","IIRDTKBZINWQAW-UHFFFAOYSA-N" +"108","CCOCCOCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCOCCOCC[R2]","307.387","307.199487648","-0.83","21","0","6","1","16","75.25","C14H29NO6","InChI=1S/C14H29NO6/c1-3-17-6-7-19-10-11-21-13-12-20-9-8-18-5-4-15-14(2)16/h3-13H2,1-2H3,(H,15,16)","CUAFPSUETCCBKZ-UHFFFAOYSA-N" +"109","CCNC(C)=O","[R1]CC(=O)NCC[R2]","87.122","87.068413908","-0.09","6","0","1","1","1","29.1","C4H9NO","InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)","PMDCZENCAXMSOU-UHFFFAOYSA-N" +"110","CCN1C=C(C)N=N1","[R1]CCN1C=C(N=N1)C[R2]","111.148","111.079647288","0.39","8","1","3","0","1","30.71","C5H9N3","InChI=1S/C5H9N3/c1-3-8-4-5(2)6-7-8/h4H,3H2,1-2H3","MJIOJWXRXDWUBV-UHFFFAOYSA-N" +"111","CCOCCN1C=C(C)N=N1","[R1]CCOCCN1C=C(N=N1)C[R2]","155.201","155.105862036","0.24","11","1","4","0","4","39.94","C7H13N3O","InChI=1S/C7H13N3O/c1-3-11-5-4-10-6-7(2)8-9-10/h6H,3-5H2,1-2H3","ZSUBJILEBOCSPA-UHFFFAOYSA-N" +"112","CCOCCOCCN1C=C(C)N=N1","[R1]CCOCCOCCN1C=C(N=N1)C[R2]","199.254","199.132076784","0.09","14","1","5","0","7","49.17","C9H17N3O2","InChI=1S/C9H17N3O2/c1-3-13-6-7-14-5-4-12-8-9(2)10-11-12/h8H,3-7H2,1-2H3","IUKAVXDFGYPRJN-UHFFFAOYSA-N" +"113","CCOCCOCCOCCN1C=C(C)N=N1","[R1]CCOCCOCCOCCN1C=C(N=N1)C[R2]","243.307","243.158291532","-0.05","17","1","6","0","10","58.4","C11H21N3O3","InChI=1S/C11H21N3O3/c1-3-15-6-7-17-9-8-16-5-4-14-10-11(2)12-13-14/h10H,3-9H2,1-2H3","XYQHQTXKPLBAMW-UHFFFAOYSA-N" +"114","COCCOCCOCCN","[R1]NCCOCCOCCOC[R2]","163.217","163.120843404","-1.16","11","0","4","1","8","53.71","C7H17NO3","InChI=1S/C7H17NO3/c1-9-4-5-11-7-6-10-3-2-8/h2-8H2,1H3","OKUWOEKJQRUMBW-UHFFFAOYSA-N" +"115","CCCCCCCCN","[R1]NCCCCCCCC[R2]","129.247","129.151749608","2.7","9","0","1","1","6","26.02","C8H19N","InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3","IOQPZZOEVPZRBK-UHFFFAOYSA-N" +"116","CCOCCOCCN","[R1]NCCOCCOCC[R2]","133.191","133.11027872","-0.64","9","0","3","1","6","44.48","C6H15NO2","InChI=1S/C6H15NO2/c1-2-8-5-6-9-4-3-7/h2-7H2,1H3","KURRHYKFNUZCSJ-UHFFFAOYSA-N" +"117","CCOCCOCCOC1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)OCCOCCOCC[R2]","225.288","225.136493468","1.28","16","1","4","1","8","53.71","C12H19NO3","InChI=1S/C12H19NO3/c1-2-14-7-8-15-9-10-16-12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3","ZPPAIDISWIOLFL-UHFFFAOYSA-N" +"118","CCOCCOCCOC1=CC=CC(N)=C1","[R1]NC1=CC(=CC=C1)OCCOCCOCC[R2]","225.288","225.136493468","1.28","16","1","4","1","8","53.71","C12H19NO3","InChI=1S/C12H19NO3/c1-2-14-6-7-15-8-9-16-12-5-3-4-11(13)10-12/h3-5,10H,2,6-9,13H2,1H3","JALUOFLXLMYSLF-UHFFFAOYSA-N" +"119","NCC=O","[R1]NCC(=O)[R2]","59.068","59.03711378","-1.18","4","0","2","1","1","43.09","C2H5NO","InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2","LYIIBVSRGJSHAV-UHFFFAOYSA-N" +"120","O=CCCC(=O)NCC=O","[R1]C(=O)CCC(=O)NCC(=O)[R2]","143.142","143.058243148","-1.56","10","0","3","1","5","63.24","C6H9NO3","InChI=1S/C6H9NO3/c8-4-1-2-6(10)7-3-5-9/h4-5H,1-3H2,(H,7,10)","GZVFPGVIQBINMS-UHFFFAOYSA-N" +"121","O=CCCCC(=O)NCC=O","[R1]C(=O)CCCC(=O)NCC(=O)[R2]","157.169","157.073893212","-1.2","11","0","3","1","6","63.24","C7H11NO3","InChI=1S/C7H11NO3/c9-5-2-1-3-7(11)8-4-6-10/h5-6H,1-4H2,(H,8,11)","PIJCAVNFNFGLTJ-UHFFFAOYSA-N" +"122","CCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCC[R2]","219.281","219.147058152","-0.54","15","0","4","1","10","56.79","C10H21NO4","InChI=1S/C10H21NO4/c1-3-13-6-7-15-9-8-14-5-4-11-10(2)12/h3-9H2,1-2H3,(H,11,12)","JOVFTSYTPCENPI-UHFFFAOYSA-N" +"123","CCOCCOCCOCCNC(=O)CO","[R1]CCOCCOCCOCCNC(=O)CO[R2]","235.28","235.141972772","-1.19","16","0","5","2","11","77.02","C10H21NO5","InChI=1S/C10H21NO5/c1-2-14-5-6-16-8-7-15-4-3-11-10(13)9-12/h12H,2-9H2,1H3,(H,11,13)","HQTQBLVLNRHRPZ-UHFFFAOYSA-N" +"124","CCOCCOCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCOCCOCC[R2]","213.237","213.11134134","-0.51","15","1","6","0","8","66.24","C9H15N3O3","InChI=1S/C9H15N3O3/c1-2-14-5-6-15-4-3-12-7-9(8-13)10-11-12/h7-8H,2-6H2,1H3","ZNAOSTXJYFIKBZ-UHFFFAOYSA-N" +"125","CCOCCOCCOCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCOCCOCCOCC[R2]","257.29","257.137556088","-0.66","18","1","7","0","11","75.47","C11H19N3O4","InChI=1S/C11H19N3O4/c1-2-16-5-6-18-8-7-17-4-3-14-9-11(10-15)12-13-14/h9-10H,2-8H2,1H3","YUYIWPLVJSWWGQ-UHFFFAOYSA-N" +"126","CCOCCOCCOCCOCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCOCCOCCOCCOCC[R2]","301.343","301.163770836","-0.81","21","1","8","0","14","84.7","C13H23N3O5","InChI=1S/C13H23N3O5/c1-2-18-5-6-20-9-10-21-8-7-19-4-3-16-11-13(12-17)14-15-16/h11-12H,2-10H2,1H3","YESZEWIOSFYVAA-UHFFFAOYSA-N" +"127","CCCC1=CN(CCOCCOCC)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCC[R2]","227.308","227.163376912","0.88","16","1","5","0","9","49.17","C11H21N3O2","InChI=1S/C11H21N3O2/c1-3-5-11-10-14(13-12-11)6-7-16-9-8-15-4-2/h10H,3-9H2,1-2H3","BQZDDUUCYNHBBL-UHFFFAOYSA-N" +"128","CCOCCOCCOCCN1N=NC=C1C=O","[R1]C(=O)C1=CN=NN1CCOCCOCCOCC[R2]","257.29","257.137556088","-0.66","18","1","7","0","11","75.47","C11H19N3O4","InChI=1S/C11H19N3O4/c1-2-16-5-6-18-8-7-17-4-3-14-11(10-15)9-12-13-14/h9-10H,2-8H2,1H3","ZBCVVBUUELQFGX-UHFFFAOYSA-N" +"129","CCOCCOCCOCCOCCN1N=NC=C1C=O","[R1]C(=O)C1=CN=NN1CCOCCOCCOCCOCC[R2]","301.343","301.163770836","-0.81","21","1","8","0","14","84.7","C13H23N3O5","InChI=1S/C13H23N3O5/c1-2-18-5-6-20-9-10-21-8-7-19-4-3-16-13(12-17)11-14-15-16/h11-12H,2-10H2,1H3","OFARQSZAAFNSEE-UHFFFAOYSA-N" +"130","CC(=O)NCCOCCOCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCOCCOCCNC(=O)C[R2]","312.37","312.179755248","-1.27","22","1","7","1","13","95.34","C14H24N4O4","InChI=1S/C14H24N4O4/c1-13(20)15-5-8-21-10-11-22-9-6-18-12-14(16-17-18)4-2-3-7-19/h7,12H,2-6,8-11H2,1H3,(H,15,20)","NGHQHEBDKFKOGF-UHFFFAOYSA-N" +"131","CC(=O)NCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCNC(=O)C[R2]","286.332","286.164105184","-1.51","20","1","7","1","12","87.5","C12H22N4O4","InChI=1S/C12H22N4O4/c1-12(17)13-3-6-18-8-10-20-11-9-19-7-5-16-4-2-14-15-16/h2,4H,3,5-11H2,1H3,(H,13,17)","HAQDEBRMWUNDNK-UHFFFAOYSA-N" +"132","CC(=O)NCCOCCOCCOCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCOCCOCCOCCNC(=O)C[R2]","314.342","314.159019804","-1.71","22","1","8","1","13","104.57","C13H22N4O5","InChI=1S/C13H22N4O5/c1-12(19)14-2-4-20-6-8-22-9-7-21-5-3-17-10-13(11-18)15-16-17/h10-11H,2-9H2,1H3,(H,14,19)","JIGCWMDYYHPXEW-UHFFFAOYSA-N" +"133","CC(=O)NCCOCCOCCOCCOCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCOCCOCCOCCOCCNC(=O)C[R2]","358.395","358.185234552","-1.86","25","1","9","1","16","113.8","C15H26N4O6","InChI=1S/C15H26N4O6/c1-14(21)16-2-4-22-6-8-24-10-11-25-9-7-23-5-3-19-12-15(13-20)17-18-19/h12-13H,2-11H2,1H3,(H,16,21)","MADSWKVPPGQVEW-UHFFFAOYSA-N" +"134","CCCCCCCCCCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCCCCCCCCCC[R2]","251.374","251.19976242","4.46","18","1","4","0","11","47.78","C14H25N3O","InChI=1S/C14H25N3O/c1-2-3-4-5-6-7-8-9-10-11-17-12-14(13-18)15-16-17/h12-13H,2-11H2,1H3","JGTUSDGGOIALAA-UHFFFAOYSA-N" +"135","CCCCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCCCC[R2]","209.293","209.152812228","1.5","15","1","4","0","8","47.78","C11H19N3O","InChI=1S/C11H19N3O/c1-2-3-5-8-14-10-11(12-13-14)7-4-6-9-15/h9-10H,2-8H2,1H3","WBYOUGPMCNNHAC-UHFFFAOYSA-N" +"136","CCCCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCCCC[R2]","167.212","167.105862036","1.21","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-2-3-4-5-11-6-8(7-12)9-10-11/h6-7H,2-5H2,1H3","SLJXYIVRAZQICO-UHFFFAOYSA-N" +"137","CCCCCCCC=O","[R1]C(=O)CCCCCCC[R2]","128.215","128.120115132","2.72","9","0","1","0","6","17.07","C8H16O","InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3","NUJGJRNETVAIRJ-UHFFFAOYSA-N" +"138","COCCOCCOCCO","[R1]OCCOCCOCCOC[R2]","164.201","164.104858992","-0.9","11","0","4","1","8","47.92","C7H16O4","InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3","JLGLQAWTXXGVEM-UHFFFAOYSA-N" +"139","COCCCOCCCCCO","[R1]OCCCCCOCCCOC[R2]","176.256","176.1412445","0.68","12","0","3","1","9","38.69","C9H20O3","InChI=1S/C9H20O3/c1-11-7-5-9-12-8-4-2-3-6-10/h10H,2-9H2,1H3","XPPFZKCGEIHABQ-UHFFFAOYSA-N" +"140","COCCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCCOC[R2]","180.247","180.115029752","2.46","13","1","2","0","6","18.46","C11H16O2","InChI=1S/C11H16O2/c1-12-9-5-6-10-13-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3","JZDHXBGNBZJRFK-UHFFFAOYSA-N" +"141","CCC(=O)NCCCOCCOCCO","[R1]CCC(=O)NCCCOCCOCCO[R2]","219.281","219.147058152","-0.61","15","0","4","2","10","67.79","C10H21NO4","InChI=1S/C10H21NO4/c1-2-10(13)11-4-3-6-14-8-9-15-7-5-12/h12H,2-9H2,1H3,(H,11,13)","ZSOUNYZAIRTFCF-UHFFFAOYSA-N" +"142","CCCC=O","[R1]C(=O)CCC[R2]","72.107","72.057514876","0.55","5","0","1","0","2","17.07","C4H8O","InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3","ZTQSAGDEMFDKMZ-UHFFFAOYSA-N" +"143","CCCCCC=O","[R1]C(=O)CCCCC[R2]","100.161","100.088815004","1.64","7","0","1","0","4","17.07","C6H12O","InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3","JARKCYVAAOWBJS-UHFFFAOYSA-N" +"144","CCCOC","[R1]CCCOC[R2]","74.123","74.07316494","0.97","5","0","1","0","2","9.23","C4H10O","InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3","VNKYTQGIUYNRMY-UHFFFAOYSA-N" +"145","CCCOCC","[R1]CCCOCC[R2]","88.15","88.088815004","1.34","6","0","1","0","3","9.23","C5H12O","InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3","NVJUHMXYKCUMQA-UHFFFAOYSA-N" +"146","CCCOCCC(=O)NCCO","[R1]CCCOCCC(=O)NCCO[R2]","175.228","175.120843404","-0.46","12","0","3","2","7","58.56","C8H17NO3","InChI=1S/C8H17NO3/c1-2-6-12-7-3-8(11)9-4-5-10/h10H,2-7H2,1H3,(H,9,11)","ZWZRKLRMHPVSCL-UHFFFAOYSA-N" +"147","CCOCCOCCC(=O)NCCO","[R1]CCOCCOCCC(=O)NCCO[R2]","205.254","205.131408088","-1.14","14","0","4","2","9","67.79","C9H19NO4","InChI=1S/C9H19NO4/c1-2-13-7-8-14-6-3-9(12)10-4-5-11/h11H,2-8H2,1H3,(H,10,12)","CGZNNRDCSGZCCN-UHFFFAOYSA-N" +"148","CCOCCOCCOCCOCCC(=O)NCCO","[R1]CCOCCOCCOCCOCCC(=O)NCCO[R2]","293.36","293.183837584","-1.43","20","0","6","2","15","86.25","C13H27NO6","InChI=1S/C13H27NO6/c1-2-17-7-8-19-11-12-20-10-9-18-6-3-13(16)14-4-5-15/h15H,2-12H2,1H3,(H,14,16)","SESQQSBFFNCJEC-UHFFFAOYSA-N" +"149","CCCCCOCCOCC","[R1]CCCCCOCCOCC[R2]","160.257","160.14632988","2.09","11","0","2","0","8","18.46","C9H20O2","InChI=1S/C9H20O2/c1-3-5-6-7-11-9-8-10-4-2/h3-9H2,1-2H3","UOECJVYWINLCEV-UHFFFAOYSA-N" +"150","CCCCCOCCCCOCCCC","[R1]CCCCOCCCCOCCCCC[R2]","216.365","216.208930136","3.69","15","0","2","0","12","18.46","C13H28O2","InChI=1S/C13H28O2/c1-3-5-7-11-15-13-9-8-12-14-10-6-4-2/h3-13H2,1-2H3","BEGITWDDPUIZSL-UHFFFAOYSA-N" +"151","O=CCCCNC(=O)CO","[R1]C(=O)CCCNC(=O)CO[R2]","145.158","145.073893212","-1.32","10","0","3","2","5","66.4","C6H11NO3","InChI=1S/C6H11NO3/c8-4-2-1-3-7-6(10)5-9/h4,9H,1-3,5H2,(H,7,10)","LNMQGYJLRFKBBM-UHFFFAOYSA-N" +"152","CCCCCCOCCOCC=O","[R1]CCCCCCOCCOCC(=O)[R2]","188.267","188.1412445","1.8","13","0","3","0","10","35.53","C10H20O3","InChI=1S/C10H20O3/c1-2-3-4-5-7-12-9-10-13-8-6-11/h6H,2-5,7-10H2,1H3","MDCZWRMRSILCQG-UHFFFAOYSA-N" +"153","CCCCOCCCCOCC=O","[R1]CCCCOCCCCOCC(=O)[R2]","188.267","188.1412445","1.43","13","0","3","0","10","35.53","C10H20O3","InChI=1S/C10H20O3/c1-2-3-7-12-8-4-5-9-13-10-6-11/h6H,2-5,7-10H2,1H3","GAIQORAOHTYFOZ-UHFFFAOYSA-N" +"154","CCCOCCCOCCC=O","[R1]CCCOCCCOCCC(=O)[R2]","174.24","174.125594436","0.62","12","0","3","0","9","35.53","C9H18O3","InChI=1S/C9H18O3/c1-2-6-11-8-4-9-12-7-3-5-10/h5H,2-4,6-9H2,1H3","DDVUDFQFSHPIKB-UHFFFAOYSA-N" +"155","CCCOCCCOCCC(=O)NCCO","[R1]CCCOCCCOCCC(=O)NCCO[R2]","233.308","233.162708216","-0.25","16","0","4","2","11","67.79","C11H23NO4","InChI=1S/C11H23NO4/c1-2-7-15-8-3-9-16-10-4-11(14)12-5-6-13/h13H,2-10H2,1H3,(H,12,14)","NCLTXMWFZMRLQT-UHFFFAOYSA-N" +"156","CCCCCCC=O","[R1]CCCCCCC(=O)[R2]","114.188","114.104465068","2.18","8","0","1","0","5","17.07","C7H14O","InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3","FXHGMKSSBGDXIY-UHFFFAOYSA-N" +"157","CCCCCCCC=O","[R1]CCCCCCCC(=O)[R2]","128.215","128.120115132","2.72","9","0","1","0","6","17.07","C8H16O","InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3","NUJGJRNETVAIRJ-UHFFFAOYSA-N" +"158","CCCCCCCCCC=O","[R1]CCCCCCCCCC(=O)[R2]","156.269","156.15141526","3.8","11","0","1","0","8","17.07","C10H20O","InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3","KSMVZQYAVGTKIV-UHFFFAOYSA-N" +"159","CC1=CN(CCCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCCC(=O)[R2]","181.239","181.1215121","0.53","13","1","4","0","6","47.78","C9H15N3O","InChI=1S/C9H15N3O/c1-9-8-12(11-10-9)6-4-2-3-5-7-13/h7-8H,2-6H2,1H3","GBVUXEUIQYTUOX-UHFFFAOYSA-N" +"160","CC1=CN(CCCCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCCCC(=O)[R2]","195.266","195.137162164","1.07","14","1","4","0","7","47.78","C10H17N3O","InChI=1S/C10H17N3O/c1-10-9-13(12-11-10)7-5-3-2-4-6-8-14/h8-9H,2-7H2,1H3","PEWQKAAXGLGGNO-UHFFFAOYSA-N" +"161","CC1=CN(CCCCCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCCCCC(=O)[R2]","209.293","209.152812228","1.61","15","1","4","0","8","47.78","C11H19N3O","InChI=1S/C11H19N3O/c1-11-10-14(13-12-11)8-6-4-2-3-5-7-9-15/h9-10H,2-8H2,1H3","CMCUANCCXFQPIK-UHFFFAOYSA-N" +"162","CC1=CN(CCCCCCCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCCCCCCC(=O)[R2]","237.347","237.184112356","2.69","17","1","4","0","10","47.78","C13H23N3O","InChI=1S/C13H23N3O/c1-13-12-16(15-14-13)10-8-6-4-2-3-5-7-9-11-17/h11-12H,2-10H2,1H3","WKBRZAASKLMMQP-UHFFFAOYSA-N" +"163","CN(C=O)CCCN(C)C1=CC=C(CCCO)C=C1","[R1]C(=O)N(C)CCCN(C)C1=CC=C(C=C1)CCCO[R2]","264.369","264.183778008","2.39","19","1","3","1","9","43.78","C15H24N2O2","InChI=1S/C15H24N2O2/c1-16(13-19)10-4-11-17(2)15-8-6-14(7-9-15)5-3-12-18/h6-9,13,18H,3-5,10-12H2,1-2H3","UKHJUYQLLMDXPO-UHFFFAOYSA-N" +"164","CCCOCCCCOCCC","[R1]CCCOCCCCOCCC[R2]","174.284","174.161979944","2.43","12","0","2","0","9","18.46","C10H22O2","InChI=1S/C10H22O2/c1-3-7-11-9-5-6-10-12-8-4-2/h3-10H2,1-2H3","JNOSBGUMRLGKJN-UHFFFAOYSA-N" +"165","CCCOCCOCCOCCC","[R1]CCCOCCOCCOCCC[R2]","190.283","190.156894564","1.57","13","0","3","0","10","27.69","C10H22O3","InChI=1S/C10H22O3/c1-3-5-11-7-9-13-10-8-12-6-4-2/h3-10H2,1-2H3","BOGFHOWTVGAYFK-UHFFFAOYSA-N" +"166","OCCOCCOCCO","[R1]OCCOCCOCCO[R2]","150.174","150.089208928","-1.44","10","0","4","2","7","58.92","C6H14O4","InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","ZIBGPFATKBEMQZ-UHFFFAOYSA-N" +"167","O=CNCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCNC(=O)[R2]","204.226","204.111006992","-0.24","14","0","4","2","11","76.66","C8H16N2O4","InChI=1S/C8H16N2O4/c11-7-9-1-3-13-5-6-14-4-2-10-8-12/h7-8H,1-6H2,(H,9,11)(H,10,12)","XIXYICXGUYBZDP-UHFFFAOYSA-N" +"168","CCCCCO","[R1]CCCCCO[R2]","88.15","88.088815004","1.33","6","0","1","1","3","20.23","C5H12O","InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3","AMQJEAYHLZJPGS-UHFFFAOYSA-N" +"169","O=CCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCC(=O)[R2]","171.196","171.089543276","-1.3","12","0","3","1","7","63.24","C8H13NO3","InChI=1S/C8H13NO3/c10-6-2-1-5-9-8(12)4-3-7-11/h6-7H,1-5H2,(H,9,12)","SKLRXSCPVXBXCO-UHFFFAOYSA-N" +"170","O=CCCCCCNC(=O)CCC(=O)NCCCC=O","[R1]C(=O)CCCCCNC(=O)CCC(=O)NCCCC(=O)[R2]","284.356","284.173607248","-0.98","20","0","4","2","13","92.34","C14H24N2O4","InChI=1S/C14H24N2O4/c17-11-5-2-1-3-9-15-13(19)7-8-14(20)16-10-4-6-12-18/h11-12H,1-10H2,(H,15,19)(H,16,20)","LKWKWZFHIXKOEG-UHFFFAOYSA-N" +"171","O=CCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCC(=O)[R2]","199.25","199.120843404","-0.59","14","0","3","1","9","63.24","C10H17NO3","InChI=1S/C10H17NO3/c12-8-4-2-1-3-7-11-10(14)6-5-9-13/h8-9H,1-7H2,(H,11,14)","HQPRYQBUTVJJOR-UHFFFAOYSA-N" +"172","CC1=CN(CCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCC(=O)[R2]","153.185","153.090211972","-0.19","11","1","4","0","4","47.78","C7H11N3O","InChI=1S/C7H11N3O/c1-7-6-10(9-8-7)4-2-3-5-11/h5-6H,2-4H2,1H3","LIZRSROCAZLHER-UHFFFAOYSA-N" +"173","CCCCCCN","[R1]NCCCCCC[R2]","101.193","101.12044948","1.62","7","0","1","1","4","26.02","C6H15N","InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3","BMVXCPBXGZKUPN-UHFFFAOYSA-N" +"174","CCCCN","[R1]NCCCC[R2]","73.139","73.089149352","0.54","5","0","1","1","2","26.02","C4H11N","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","HQABUPZFAYXKJW-UHFFFAOYSA-N" +"175","CCOCCN","[R1]NCCOCC[R2]","89.138","89.084063972","-0.5","6","0","2","1","3","35.25","C4H11NO","InChI=1S/C4H11NO/c1-2-6-4-3-5/h2-5H2,1H3","BPGIOCZAQDIBPI-UHFFFAOYSA-N" +"176","CCCOCCCN","[R1]NCCCOCCC[R2]","117.192","117.1153641","0.39","8","0","2","1","5","35.25","C6H15NO","InChI=1S/C6H15NO/c1-2-5-8-6-3-4-7/h2-7H2,1H3","UTOXFQVLOTVLSD-UHFFFAOYSA-N" +"177","CCCCOCCN","[R1]NCCOCCCC[R2]","117.192","117.1153641","0.39","8","0","2","1","5","35.25","C6H15NO","InChI=1S/C6H15NO/c1-2-3-5-8-6-4-7/h2-7H2,1H3","BFBKUYFMLNOLOQ-UHFFFAOYSA-N" +"178","CCCCCCOCCOCCOCCCCCC=O","[R1]CCCCCCOCCOCCOCCCCCC(=O)[R2]","288.428","288.230059504","2.62","20","0","4","0","17","44.76","C16H32O4","InChI=1S/C16H32O4/c1-2-3-4-8-11-18-13-15-20-16-14-19-12-9-6-5-7-10-17/h10H,2-9,11-16H2,1H3","KADLFJHSNYQITD-UHFFFAOYSA-N" +"179","CCCCCCOCCCCCOCCCCCC=O","[R1]CCCCCCOCCCCCOCCCCCC(=O)[R2]","286.456","286.250794948","3.84","20","0","3","0","17","35.53","C17H34O3","InChI=1S/C17H34O3/c1-2-3-4-9-14-19-16-11-7-12-17-20-15-10-6-5-8-13-18/h13H,2-12,14-17H2,1H3","FBKPSQUKFDEYMJ-UHFFFAOYSA-N" +"180","CCCCCCOCCOCCOCCOCCOCCOCC=O","[R1]CCCCCCOCCOCCOCCOCCOCCOCC(=O)[R2]","364.479","364.246103492","1.21","25","0","7","0","22","72.45","C18H36O7","InChI=1S/C18H36O7/c1-2-3-4-5-7-20-9-11-22-13-15-24-17-18-25-16-14-23-12-10-21-8-6-19/h6H,2-5,7-18H2,1H3","YSWVYWOXYLIZEF-UHFFFAOYSA-N" +"181","CCCCCCOCCOC","[R1]CCCCCCOCCOC[R2]","160.257","160.14632988","2.27","11","0","2","0","8","18.46","C9H20O2","InChI=1S/C9H20O2/c1-3-4-5-6-7-11-9-8-10-2/h3-9H2,1-2H3","RVDZRFYFUCWKPB-UHFFFAOYSA-N" +"182","CCCCCCOCCOCCOCCCCC","[R1]CCCCCCOCCOCCOCCCCC[R2]","260.418","260.235144884","3.91","18","0","3","0","15","27.69","C15H32O3","InChI=1S/C15H32O3/c1-3-5-7-9-11-17-13-15-18-14-12-16-10-8-6-4-2/h3-15H2,1-2H3","HQOQXJPHOPMXDY-UHFFFAOYSA-N" +"183","CCCCCCOCCCCCOCCCCC","[R1]CCCCCCOCCCCCOCCCCC[R2]","258.446","258.255880328","5.13","18","0","2","0","15","18.46","C16H34O2","InChI=1S/C16H34O2/c1-3-5-7-10-14-18-16-12-8-11-15-17-13-9-6-4-2/h3-16H2,1-2H3","KDUUQQCQQVVSBB-UHFFFAOYSA-N" +"184","CCCCCCOCCOCCOCCOCCOCCOC","[R1]CCCCCCOCCOCCOCCOCCOCCOC[R2]","336.469","336.251188872","1.67","23","0","6","0","20","55.38","C17H36O6","InChI=1S/C17H36O6/c1-3-4-5-6-7-19-10-11-21-14-15-23-17-16-22-13-12-20-9-8-18-2/h3-17H2,1-2H3","CNLOXGUTRGRTFZ-UHFFFAOYSA-N" +"185","COCCCOCCN","[R1]NCCOCCCOC[R2]","133.191","133.11027872","-0.65","9","0","3","1","6","44.48","C6H15NO2","InChI=1S/C6H15NO2/c1-8-4-2-5-9-6-3-7/h2-7H2,1H3","FELLHWJAUQSSNB-UHFFFAOYSA-N" +"186","NCCCCNC(=O)CO","[R1]NCCCCNC(=O)CO[R2]","146.19","146.105527688","-1.34","10","0","3","3","5","75.35","C6H14N2O2","InChI=1S/C6H14N2O2/c7-3-1-2-4-8-6(10)5-9/h9H,1-5,7H2,(H,8,10)","AKNMVWRGOGXKKH-UHFFFAOYSA-N" +"187","O=CCCC(=O)NCCCCNC(=O)CO","[R1]C(=O)CCC(=O)NCCCCNC(=O)CO[R2]","230.264","230.126657056","-1.72","16","0","4","3","9","95.5","C10H18N2O4","InChI=1S/C10H18N2O4/c13-7-3-4-9(15)11-5-1-2-6-12-10(16)8-14/h7,14H,1-6,8H2,(H,11,15)(H,12,16)","TZEKEZIWKZSWOI-UHFFFAOYSA-N" +"188","O=CCCC(=O)NCCCOCCOCCOCCCNC(=O)CO","[R1]C(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CO[R2]","362.423","362.2053013","-2.16","25","0","7","3","18","123.19","C16H30N2O7","InChI=1S/C16H30N2O7/c19-7-1-4-15(21)17-5-2-8-23-10-12-25-13-11-24-9-3-6-18-16(22)14-20/h7,20H,1-6,8-14H2,(H,17,21)(H,18,22)","FHOBUEQAJHGQQA-UHFFFAOYSA-N" +"189","COCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOC[R2]","207.27","207.147058152","-1.3","14","0","5","1","11","62.94","C9H21NO4","InChI=1S/C9H21NO4/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h2-10H2,1H3","DQTQYVYXIOQYGN-UHFFFAOYSA-N" +"190","COCCOCCOCCNC(C)=O","[R1]COCCOCCOCCNC(=O)C[R2]","205.254","205.131408088","-0.9","14","0","4","1","9","56.79","C9H19NO4","InChI=1S/C9H19NO4/c1-9(11)10-3-4-13-7-8-14-6-5-12-2/h3-8H2,1-2H3,(H,10,11)","IOEHUBKJBRVLHW-UHFFFAOYSA-N" +"191","NCCCCCCCCNC(=O)CO","[R1]NCCCCCCCCNC(=O)CO[R2]","202.298","202.168127944","0.46","14","0","3","3","9","75.35","C10H22N2O2","InChI=1S/C10H22N2O2/c11-7-5-3-1-2-4-6-8-12-10(14)9-13/h13H,1-9,11H2,(H,12,14)","YRHIKLITYIBTQJ-UHFFFAOYSA-N" +"192","NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CO","[R1]NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CO[R2]","514.613","514.310160292","-3.38","35","0","12","3","30","158.42","C22H46N2O11","InChI=1S/C22H46N2O11/c23-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-20-18-34-16-14-32-12-10-30-8-6-28-4-2-24-22(26)21-25/h25H,1-21,23H2,(H,24,26)","GGPNIVAICDTPRA-UHFFFAOYSA-N" +"193","CCN","[R1]NCC[R2]","45.085","45.057849224","-0.35","3","0","1","1","0","26.02","C2H7N","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","QUSNBJAOOMFDIB-UHFFFAOYSA-N" +"194","NCCO","[R1]NCCO[R2]","61.084","61.052763844","-1.4","4","0","2","2","1","46.25","C2H7NO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","HZAXFHJVJLSVMW-UHFFFAOYSA-N" +"195","NCCCCCCCCO","[R1]NCCCCCCCCO[R2]","145.246","145.146664228","1.11","10","0","2","2","7","46.25","C8H19NO","InChI=1S/C8H19NO/c9-7-5-3-1-2-4-6-8-10/h10H,1-9H2","WDCOJSGXSPGNFK-UHFFFAOYSA-N" +"196","CCCN","[R1]NCCC[R2]","59.112","59.073499288","0.18","4","0","1","1","1","26.02","C3H9N","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","WGYKZJWCGVVSQN-UHFFFAOYSA-N" +"197","C#CC1CN(C2CCNCC2)C1","[R1]C#CC1CN(C1)C2CCN(CC2)[R2]","164.252","164.131348512","0.53","12","2","2","1","1","15.27","C10H16N2","InChI=1S/C10H16N2/c1-2-9-7-12(8-9)10-3-5-11-6-4-10/h1,9-11H,3-8H2","KJXOBLQLPXCXFC-UHFFFAOYSA-N" +"198","C#CC1CCN(C2CNC2)CC1","[R1]C#CC1CCN(CC1)C2CN(C2)[R2]","164.252","164.131348512","0.53","12","2","2","1","1","15.27","C10H16N2","InChI=1S/C10H16N2/c1-2-9-3-5-12(6-4-9)10-7-11-8-10/h1,9-11H,3-8H2","NPMKYYQTCFIXHK-UHFFFAOYSA-N" +"199","C#CC1CCNCC1","[R1]C#CC1CCN(CC1)[R2]","109.172","109.089149352","0.65","8","1","1","1","0","12.03","C7H11N","InChI=1S/C7H11N/c1-2-7-3-5-8-6-4-7/h1,7-8H,3-6H2","FWOORBMXLUBSEV-UHFFFAOYSA-N" +"200","C1CC(C2CNC2)CCN1","[R1]N1CC(C1)C2CCN(CC2)[R2]","140.23","140.131348512","0.14","10","2","2","2","1","24.06","C8H16N2","InChI=1S/C8H16N2/c1-3-9-4-2-7(1)8-5-10-6-8/h7-10H,1-6H2","BXGJTOWQMBDJGT-UHFFFAOYSA-N" +"201","C1CN(C2CCNCC2)C1","[R1]C1CN(C1)C2CCN(CC2)[R2]","140.23","140.131348512","0.52","10","2","2","1","1","15.27","C8H16N2","InChI=1S/C8H16N2/c1-6-10(7-1)8-2-4-9-5-3-8/h8-9H,1-7H2","DDOFLXMWWKLMSZ-UHFFFAOYSA-N" +"202","C1CCNCC1","[R1]C1CCN(CC1)[R2]","85.15","85.089149352","0.64","6","1","1","1","0","12.03","C5H11N","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","NQRYJNQNLNOLGT-UHFFFAOYSA-N" +"203","C1CNCCN1","[R1]N1CCN(CC1)[R2]","86.138","86.08439832","-0.86","6","1","2","2","0","24.06","C4H10N2","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","GLUUGHFHXGJENI-UHFFFAOYSA-N" +"204","CCCNC(C)=O","[R1]CC(=O)NCCC[R2]","101.149","101.084063972","0.43","7","0","1","1","2","29.1","C5H11NO","InChI=1S/C5H11NO/c1-3-4-6-5(2)7/h3-4H2,1-2H3,(H,6,7)","IHPHPGLJYCDONF-UHFFFAOYSA-N" +"205","CCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCC[R2]","199.254","199.132076784","0.09","14","1","5","0","7","49.17","C9H17N3O2","InChI=1S/C9H17N3O2/c1-3-13-6-7-14-5-4-12-8-9(2)10-11-12/h8H,3-7H2,1-2H3","IUKAVXDFGYPRJN-UHFFFAOYSA-N" +"206","CCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCC[R2]","243.307","243.158291532","-0.05","17","1","6","0","10","58.4","C11H21N3O3","InChI=1S/C11H21N3O3/c1-3-15-6-7-17-9-8-16-5-4-14-10-11(2)12-13-14/h10H,3-9H2,1-2H3","XYQHQTXKPLBAMW-UHFFFAOYSA-N" +"207","CCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","287.36","287.18450628","-0.2","20","1","7","0","13","67.63","C13H25N3O4","InChI=1S/C13H25N3O4/c1-3-17-6-7-19-10-11-20-9-8-18-5-4-16-12-13(2)14-15-16/h12H,3-11H2,1-2H3","YHUVOJYLWJUSCL-UHFFFAOYSA-N" +"208","CCOCCNC(C)=O","[R1]CC(=O)NCCOCC[R2]","131.175","131.094628656","-0.24","9","0","2","1","4","38.33","C6H13NO2","InChI=1S/C6H13NO2/c1-3-9-5-4-7-6(2)8/h3-5H2,1-2H3,(H,7,8)","VNVZKKJQVMBZNN-UHFFFAOYSA-N" +"209","CCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCC[R2]","175.228","175.120843404","-0.39","12","0","3","1","7","47.56","C8H17NO3","InChI=1S/C8H17NO3/c1-3-11-6-7-12-5-4-9-8(2)10/h3-7H2,1-2H3,(H,9,10)","XENYNHWLGLZAAS-UHFFFAOYSA-N" +"210","CCOCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCOCC[R2]","263.334","263.1732729","-0.68","18","0","5","1","13","66.02","C12H25NO5","InChI=1S/C12H25NO5/c1-3-15-6-7-17-10-11-18-9-8-16-5-4-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","ATHNQMOBOHHVGV-UHFFFAOYSA-N" +"211","CCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCC[R2]","155.201","155.105862036","0.24","11","1","4","0","4","39.94","C7H13N3O","InChI=1S/C7H13N3O/c1-3-11-5-4-10-6-7(2)8-9-10/h6H,3-5H2,1-2H3","ZSUBJILEBOCSPA-UHFFFAOYSA-N" +"212","CCCCCNC(C)=O","[R1]CC(=O)NCCCCC[R2]","129.203","129.1153641","1.33","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-4-5-6-8-7(2)9/h3-6H2,1-2H3,(H,8,9)","PTBCMKWBUAWWMQ-UHFFFAOYSA-N" +"213","CCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCC[R2]","153.229","153.12659748","1.82","11","1","3","0","4","30.71","C8H15N3","InChI=1S/C8H15N3/c1-3-4-5-6-11-7-8(2)9-10-11/h7H,3-6H2,1-2H3","NGPORLBABXGWLK-UHFFFAOYSA-N" +"214","CCCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCCC[R2]","167.256","167.142247544","2.36","12","1","3","0","5","30.71","C9H17N3","InChI=1S/C9H17N3/c1-3-4-5-6-7-12-8-9(2)10-11-12/h8H,3-7H2,1-2H3","WQWGJNYVTILRSK-UHFFFAOYSA-N" +"215","CCOCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCOCC[R2]","169.184","169.085126592","-0.36","12","1","5","0","5","57.01","C7H11N3O2","InChI=1S/C7H11N3O2/c1-2-12-4-3-10-5-7(6-11)8-9-10/h5-6H,2-4H2,1H3","BUTDPEQHKNRYSQ-UHFFFAOYSA-N" +"216","CCOCCN1C=C(CC=O)N=N1","[R1]C(=O)CC1=CN(N=N1)CCOCC[R2]","183.211","183.100776656","-0.72","13","1","5","0","6","57.01","C8H13N3O2","InChI=1S/C8H13N3O2/c1-2-13-6-4-11-7-8(3-5-12)9-10-11/h5,7H,2-4,6H2,1H3","MLQKFJRBGXZNPJ-UHFFFAOYSA-N" +"217","CCCN1C=C(CCC=O)N=N1","[R1]C(=O)CCC1=CN(N=N1)CCC[R2]","167.212","167.105862036","0.25","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-2-5-11-7-8(9-10-11)4-3-6-12/h6-7H,2-5H2,1H3","COBLXHJSQAZDEI-UHFFFAOYSA-N" +"218","CCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CC[R2]","167.212","167.105862036","0.08","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-2-11-7-8(9-10-11)5-3-4-6-12/h6-7H,2-5H2,1H3","UEEFSVRERBYXAS-UHFFFAOYSA-N" +"219","C#CCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCC#C[R2]","163.224","163.110947416","1.31","12","1","3","0","4","30.71","C9H13N3","InChI=1S/C9H13N3/c1-3-4-5-6-7-12-8-9(2)10-11-12/h1,8H,4-7H2,2H3","GCTIRBGRXALNIU-UHFFFAOYSA-N" +"220","C#CCCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCCC#C[R2]","177.251","177.12659748","1.85","13","1","3","0","5","30.71","C10H15N3","InChI=1S/C10H15N3/c1-3-4-5-6-7-8-13-9-10(2)11-12-13/h1,9H,4-8H2,2H3","WZKZKIJGBGNPDU-UHFFFAOYSA-N" +"221","CCOCCOCCOCCOCCOCC","[R1]CCOCCOCCOCCOCCOCC[R2]","250.335","250.178023932","0.22","17","0","5","0","14","46.15","C12H26O5","InChI=1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3","HYDWALOBQJFOMS-UHFFFAOYSA-N" +"222","CCOCCOCCOCCOCCOCCOCC","[R1]CCOCCOCCOCCOCCOCCOCC[R2]","294.388","294.20423868","0.07","20","0","6","0","17","55.38","C14H30O6","InChI=1S/C14H30O6/c1-3-15-5-7-17-9-11-19-13-14-20-12-10-18-8-6-16-4-2/h3-14H2,1-2H3","IXFAFGFZFQHRLB-UHFFFAOYSA-N" +"223","CC(=O)NCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCNC(=O)C[R2]","212.253","212.127325752","-0.81","15","1","5","1","6","69.04","C9H16N4O2","InChI=1S/C9H16N4O2/c1-8-7-13(12-11-8)4-6-15-5-3-10-9(2)14/h7H,3-6H2,1-2H3,(H,10,14)","QPHBYCZOFUQLRX-UHFFFAOYSA-N" +"224","CC(=O)NCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCNC(=O)C[R2]","256.306","256.1535405","-0.96","18","1","6","1","9","78.27","C11H20N4O3","InChI=1S/C11H20N4O3/c1-10-9-15(14-13-10)4-6-18-8-7-17-5-3-12-11(2)16/h9H,3-8H2,1-2H3,(H,12,16)","MCKJFZJLSFEXGY-UHFFFAOYSA-N" +"225","CC(=O)NCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCNC(=O)C[R2]","300.359","300.179755248","-1.11","21","1","7","1","12","87.5","C13H24N4O4","InChI=1S/C13H24N4O4/c1-12-11-17(16-15-12)4-6-20-8-10-21-9-7-19-5-3-14-13(2)18/h11H,3-10H2,1-2H3,(H,14,18)","XFNSODNPEBFOCR-UHFFFAOYSA-N" +"226","CCC(=O)NCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCNC(=O)CC[R2]","226.28","226.142975816","-0.34","16","1","5","1","7","69.04","C10H18N4O2","InChI=1S/C10H18N4O2/c1-3-10(15)11-4-6-16-7-5-14-8-9(2)12-13-14/h8H,3-7H2,1-2H3,(H,11,15)","XWAFIJZKAUTKLW-UHFFFAOYSA-N" +"227","CCC(=O)NCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCNC(=O)CC[R2]","270.333","270.169190564","-0.49","19","1","6","1","10","78.27","C12H22N4O3","InChI=1S/C12H22N4O3/c1-3-12(17)13-4-6-18-8-9-19-7-5-16-10-11(2)14-15-16/h10H,3-9H2,1-2H3,(H,13,17)","AITLBNIGQBURHS-UHFFFAOYSA-N" +"228","CCC(=O)NCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCNC(=O)CC[R2]","314.386","314.195405312","-0.63","22","1","7","1","13","87.5","C14H26N4O4","InChI=1S/C14H26N4O4/c1-3-14(19)15-4-6-20-8-10-22-11-9-21-7-5-18-12-13(2)16-17-18/h12H,3-11H2,1-2H3,(H,15,19)","QZSYXQTZEQRRLH-UHFFFAOYSA-N" +"229","CCC(=O)NCCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCNC(=O)CC[R2]","358.439","358.22162006","-0.78","25","1","8","1","16","96.73","C16H30N4O5","InChI=1S/C16H30N4O5/c1-3-16(21)17-4-6-22-8-10-24-12-13-25-11-9-23-7-5-20-14-15(2)18-19-20/h14H,3-13H2,1-2H3,(H,17,21)","CJTNAYUHLNOBKI-UHFFFAOYSA-N" +"230","CC1=CN(CCOCCN)N=N1","[R1]CC1=CN(N=N1)CCOCCN[R2]","170.216","170.116761068","-1.07","12","1","5","1","5","65.96","C7H14N4O","InChI=1S/C7H14N4O/c1-7-6-11(10-9-7)3-5-12-4-2-8/h6H,2-5,8H2,1H3","QHVJBCXMEZEORX-UHFFFAOYSA-N" +"231","CC1=CN(CCOCCOCCN)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCN[R2]","214.269","214.142975816","-1.21","15","1","6","1","8","75.19","C9H18N4O2","InChI=1S/C9H18N4O2/c1-9-8-13(12-11-9)3-5-15-7-6-14-4-2-10/h8H,2-7,10H2,1H3","FOAMGHKADZQZHG-UHFFFAOYSA-N" +"232","CC1=CN(CCOCCOCCOCCN)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCN[R2]","258.322","258.169190564","-1.36","18","1","7","1","11","84.42","C11H22N4O3","InChI=1S/C11H22N4O3/c1-11-10-15(14-13-11)3-5-17-7-9-18-8-6-16-4-2-12/h10H,2-9,12H2,1H3","LXUHWBGKFLKKKF-UHFFFAOYSA-N" +"233","CC1=CN(CCOCCOCCOCCOCCN)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCN[R2]","302.375","302.195405312","-1.51","21","1","8","1","14","93.65","C13H26N4O4","InChI=1S/C13H26N4O4/c1-13-12-17(16-15-13)3-5-19-7-9-21-11-10-20-8-6-18-4-2-14/h12H,2-11,14H2,1H3","SBUPHHQGPCNIGC-UHFFFAOYSA-N" +"234","CCC(=O)NCCOCCOCCOC","[R1]CCC(=O)NCCOCCOCCOC[R2]","219.281","219.147058152","-0.43","15","0","4","1","10","56.79","C10H21NO4","InChI=1S/C10H21NO4/c1-3-10(12)11-4-5-14-8-9-15-7-6-13-2/h3-9H2,1-2H3,(H,11,12)","URKSSMOBHOURQG-UHFFFAOYSA-N" +"235","CCC(=O)NCCOCCOCCOCCOC","[R1]CCC(=O)NCCOCCOCCOCCOC[R2]","263.334","263.1732729","-0.58","18","0","5","1","13","66.02","C12H25NO5","InChI=1S/C12H25NO5/c1-3-12(14)13-4-5-16-8-9-18-11-10-17-7-6-15-2/h3-11H2,1-2H3,(H,13,14)","VHRWXKFRKRROGZ-UHFFFAOYSA-N" +"236","COCCOCCOCCNC(=O)CO","[R1]OCC(=O)NCCOCCOCCOC[R2]","221.253","221.126322708","-1.56","15","0","5","2","10","77.02","C9H19NO5","InChI=1S/C9H19NO5/c1-13-4-5-15-7-6-14-3-2-10-9(12)8-11/h11H,2-8H2,1H3,(H,10,12)","QALSNBOYMNJLAA-UHFFFAOYSA-N" +"237","COCCOCCOCCOCCNC(=O)CO","[R1]OCC(=O)NCCOCCOCCOCCOC[R2]","265.306","265.152537456","-1.7","18","0","6","2","13","86.25","C11H23NO6","InChI=1S/C11H23NO6/c1-15-4-5-17-8-9-18-7-6-16-3-2-12-11(14)10-13/h13H,2-10H2,1H3,(H,12,14)","QIHZDIJVVMWURU-UHFFFAOYSA-N" +"238","COCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOC[R2]","191.227","191.115758024","-0.3","13","0","4","1","10","56.79","C8H17NO4","InChI=1S/C8H17NO4/c1-11-4-5-13-7-6-12-3-2-9-8-10/h8H,2-7H2,1H3,(H,9,10)","WBXRGXRTHMHNQH-UHFFFAOYSA-N" +"239","COCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOC[R2]","235.28","235.141972772","-0.45","16","0","5","1","13","66.02","C10H21NO5","InChI=1S/C10H21NO5/c1-13-4-5-15-8-9-16-7-6-14-3-2-11-10-12/h10H,2-9H2,1H3,(H,11,12)","RVVXLQFQZBAHEU-UHFFFAOYSA-N" +"240","CNCCOCCOCCOC","[R1]CNCCOCCOCCOC[R2]","177.244","177.136493468","-0.65","12","0","4","1","9","39.72","C8H19NO3","InChI=1S/C8H19NO3/c1-9-3-4-11-7-8-12-6-5-10-2/h9H,3-8H2,1-2H3","XOTTZADIXWMSNG-UHFFFAOYSA-N" +"241","CNCCOCCOCCOCCOC","[R1]CNCCOCCOCCOCCOC[R2]","221.297","221.162708216","-0.79","15","0","5","1","12","48.95","C10H23NO4","InChI=1S/C10H23NO4/c1-11-3-4-13-7-8-15-10-9-14-6-5-12-2/h11H,3-10H2,1-2H3","OCYLGYGLYZJUGM-UHFFFAOYSA-N" +"242","COCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOC[R2]","205.254","205.131408088","-0.9","14","0","4","1","9","56.79","C9H19NO4","InChI=1S/C9H19NO4/c1-9(11)10-3-4-13-7-8-14-6-5-12-2/h3-8H2,1-2H3,(H,10,11)","IOEHUBKJBRVLHW-UHFFFAOYSA-N" +"243","COCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCOC[R2]","249.307","249.157622836","-1.05","17","0","5","1","12","66.02","C11H23NO5","InChI=1S/C11H23NO5/c1-11(13)12-3-4-15-7-8-17-10-9-16-6-5-14-2/h3-10H2,1-2H3,(H,12,13)","YKUZVFLJHLWLIY-UHFFFAOYSA-N" +"244","O=CCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCC(=O)[R2]","219.237","219.110672644","-0.77","15","0","5","1","12","73.86","C9H17NO5","InChI=1S/C9H17NO5/c11-2-4-14-6-8-15-7-5-13-3-1-10-9-12/h2,9H,1,3-8H2,(H,10,12)","BCTUXHHLONLIIU-UHFFFAOYSA-N" +"245","O=CCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCC(=O)[R2]","263.29","263.136887392","-0.92","18","0","6","1","15","83.09","C11H21NO6","InChI=1S/C11H21NO6/c13-2-4-16-6-8-18-10-9-17-7-5-15-3-1-12-11-14/h2,11H,1,3-10H2,(H,12,14)","WRZPPQPGUIFVIT-UHFFFAOYSA-N" +"246","CNCCOCCOCCOCC=O","[R1]CNCCOCCOCCOCC(=O)[R2]","205.254","205.131408088","-1.12","14","0","5","1","11","56.79","C9H19NO4","InChI=1S/C9H19NO4/c1-10-2-4-12-6-8-14-9-7-13-5-3-11/h3,10H,2,4-9H2,1H3","PXLLLGLWNQABNB-UHFFFAOYSA-N" +"247","CNCCOCCOCCOCCOCC=O","[R1]CNCCOCCOCCOCCOCC(=O)[R2]","249.307","249.157622836","-1.26","17","0","6","1","14","66.02","C11H23NO5","InChI=1S/C11H23NO5/c1-12-2-4-14-6-8-16-10-11-17-9-7-15-5-3-13/h3,12H,2,4-11H2,1H3","JBSBLUUBPFMTTH-UHFFFAOYSA-N" +"248","CC(=O)NCCOCCOCCOCC=O","[R1]CC(=O)NCCOCCOCCOCC(=O)[R2]","233.264","233.126322708","-1.37","16","0","5","1","11","73.86","C10H19NO5","InChI=1S/C10H19NO5/c1-10(13)11-2-4-14-6-8-16-9-7-15-5-3-12/h3H,2,4-9H2,1H3,(H,11,13)","HQUQFJSZJHNHQH-UHFFFAOYSA-N" +"249","CC(=O)NCCOCCOCCOCCOCC=O","[R1]CC(=O)NCCOCCOCCOCCOCC(=O)[R2]","277.317","277.152537456","-1.52","19","0","6","1","14","83.09","C12H23NO6","InChI=1S/C12H23NO6/c1-12(15)13-2-4-16-6-8-18-10-11-19-9-7-17-5-3-14/h3H,2,4-11H2,1H3,(H,13,15)","ZZKRGZDUJWNBDH-UHFFFAOYSA-N" +"250","CCC(=O)NCCOCCOCCOCC=O","[R1]CCC(=O)NCCOCCOCCOCC(=O)[R2]","247.291","247.141972772","-0.9","17","0","5","1","12","73.86","C11H21NO5","InChI=1S/C11H21NO5/c1-2-11(14)12-3-5-15-7-9-17-10-8-16-6-4-13/h4H,2-3,5-10H2,1H3,(H,12,14)","UFYKRLZOLKHWOC-UHFFFAOYSA-N" +"251","CCC(=O)NCCOCCOCCOCCOCC=O","[R1]CCC(=O)NCCOCCOCCOCCOCC(=O)[R2]","291.344","291.16818752","-1.05","20","0","6","1","15","83.09","C13H25NO6","InChI=1S/C13H25NO6/c1-2-13(16)14-3-5-17-7-9-19-11-12-20-10-8-18-6-4-15/h4H,2-3,5-12H2,1H3,(H,14,16)","YQFLFBLMNIYTOX-UHFFFAOYSA-N" +"252","O=CCOCCOCCOCCNC(=O)CO","[R1]OCC(=O)NCCOCCOCCOCC(=O)[R2]","249.263","249.121237328","-2.02","17","0","6","2","12","94.09","C10H19NO6","InChI=1S/C10H19NO6/c12-2-4-16-6-8-17-7-5-15-3-1-11-10(14)9-13/h2,13H,1,3-9H2,(H,11,14)","RWBADFLVOPAZFF-UHFFFAOYSA-N" +"253","O=CCOCCOCCOCCOCCNC(=O)CO","[R1]OCC(=O)NCCOCCOCCOCCOCC(=O)[R2]","293.316","293.147452076","-2.17","20","0","7","2","15","103.32","C12H23NO7","InChI=1S/C12H23NO7/c14-2-4-18-6-8-20-10-9-19-7-5-17-3-1-13-12(16)11-15/h2,15H,1,3-11H2,(H,13,16)","LYRYAVFGHCODDF-UHFFFAOYSA-N" +"254","O=CNCCOCCOCCOCCO","[R1]C(=O)NCCOCCOCCOCCO[R2]","221.253","221.126322708","-0.98","15","0","5","2","12","77.02","C9H19NO5","InChI=1S/C9H19NO5/c11-2-4-14-6-8-15-7-5-13-3-1-10-9-12/h9,11H,1-8H2,(H,10,12)","APICKUFCNMZSLX-UHFFFAOYSA-N" +"255","O=CNCCOCCOCCOCCOCCOCCO","[R1]C(=O)NCCOCCOCCOCCOCCOCCO[R2]","309.359","309.178752204","-1.28","21","0","7","2","18","95.48","C13H27NO7","InChI=1S/C13H27NO7/c15-2-4-18-6-8-20-10-12-21-11-9-19-7-5-17-3-1-14-13-16/h13,15H,1-12H2,(H,14,16)","NJLZVMKIWZVWFY-UHFFFAOYSA-N" +"256","CNCCOCCOCCOCCOCCOCCO","[R1]CNCCOCCOCCOCCOCCOCCO[R2]","295.376","295.199487648","-1.63","20","0","7","2","17","78.41","C13H29NO6","InChI=1S/C13H29NO6/c1-14-2-4-16-6-8-18-10-12-20-13-11-19-9-7-17-5-3-15/h14-15H,2-13H2,1H3","RDQINYCFOSDCHI-UHFFFAOYSA-N" +"257","CNCCOCCOCCOCCO","[R1]CNCCOCCOCCOCCO[R2]","207.27","207.147058152","-1.33","14","0","5","2","11","59.95","C9H21NO4","InChI=1S/C9H21NO4/c1-10-2-4-12-6-8-14-9-7-13-5-3-11/h10-11H,2-9H2,1H3","JBLOFIJEJSEJCB-UHFFFAOYSA-N" +"258","CC(=O)NCCOCCOCCOCCO","[R1]CC(=O)NCCOCCOCCOCCO[R2]","235.28","235.141972772","-1.59","16","0","5","2","11","77.02","C10H21NO5","InChI=1S/C10H21NO5/c1-10(13)11-2-4-14-6-8-16-9-7-15-5-3-12/h12H,2-9H2,1H3,(H,11,13)","SLDVGISICCQBOZ-UHFFFAOYSA-N" +"259","CC(=O)NCCOCCOCCOCCOCCOCCO","[R1]CC(=O)NCCOCCOCCOCCOCCOCCO[R2]","323.386","323.194402268","-1.88","22","0","7","2","17","95.48","C14H29NO7","InChI=1S/C14H29NO7/c1-14(17)15-2-4-18-6-8-20-10-12-22-13-11-21-9-7-19-5-3-16/h16H,2-13H2,1H3,(H,15,17)","UTWLXLUBBXONPL-UHFFFAOYSA-N" +"260","CCC(=O)NCCOCCOCCOCCO","[R1]CCC(=O)NCCOCCOCCOCCO[R2]","249.307","249.157622836","-1.12","17","0","5","2","12","77.02","C11H23NO5","InChI=1S/C11H23NO5/c1-2-11(14)12-3-5-15-7-9-17-10-8-16-6-4-13/h13H,2-10H2,1H3,(H,12,14)","YWVQPILJDJGJBG-UHFFFAOYSA-N" +"261","CCC(=O)NCCOCCOCCOCCOCCOCCO","[R1]CCC(=O)NCCOCCOCCOCCOCCOCCO[R2]","337.413","337.210052332","-1.41","23","0","7","2","18","95.48","C15H31NO7","InChI=1S/C15H31NO7/c1-2-15(18)16-3-5-19-7-9-21-11-13-23-14-12-22-10-8-20-6-4-17/h17H,2-14H2,1H3,(H,16,18)","KUSFIFBDJWJPFO-UHFFFAOYSA-N" +"262","O=C(CO)NCCOCCOCCOCCOCCOCCO","[R1]OCC(=O)NCCOCCOCCOCCOCCOCCO[R2]","339.385","339.189316888","-2.53","23","0","8","3","18","115.71","C14H29NO8","InChI=1S/C14H29NO8/c16-2-4-20-6-8-22-10-12-23-11-9-21-7-5-19-3-1-15-14(18)13-17/h16-17H,1-13H2,(H,15,18)","XYMRJXHYEQNOFC-UHFFFAOYSA-N" +"263","CCCCCOCCOCCOCCCCCC=O","[R1]C(=O)CCCCCOCCOCCOCCCCC[R2]","274.401","274.21440944","2.08","19","0","4","0","16","44.76","C15H30O4","InChI=1S/C15H30O4/c1-2-3-7-10-17-12-14-19-15-13-18-11-8-5-4-6-9-16/h9H,2-8,10-15H2,1H3","ZWMDTRIMMQOZQV-UHFFFAOYSA-N" +"264","CCOCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCOCC[R2]","278.345","278.172938552","-0.71","19","0","6","0","16","63.22","C13H26O6","InChI=1S/C13H26O6/c1-2-15-6-7-17-10-11-19-13-12-18-9-8-16-5-3-4-14/h4H,2-3,5-13H2,1H3","XYLCAEDVEIYMPO-UHFFFAOYSA-N" +"265","CCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCC[R2]","234.292","234.146723804","-0.56","16","0","5","0","13","53.99","C11H22O5","InChI=1S/C11H22O5/c1-2-13-6-7-15-10-11-16-9-8-14-5-3-4-12/h4H,2-3,5-11H2,1H3","QNYDWCLUZIEJKP-UHFFFAOYSA-N" +"266","CCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCC[R2]","190.239","190.120509056","-0.42","13","0","4","0","10","44.76","C9H18O4","InChI=1S/C9H18O4/c1-2-11-6-7-13-9-8-12-5-3-4-10/h4H,2-3,5-9H2,1H3","AJMGGIZNAPWJIH-UHFFFAOYSA-N" +"267","CCOCCOCCC=O","[R1]C(=O)CCOCCOCC[R2]","146.186","146.094294308","-0.27","10","0","3","0","7","35.53","C7H14O3","InChI=1S/C7H14O3/c1-2-9-6-7-10-5-3-4-8/h4H,2-3,5-7H2,1H3","HMJYMPSQSRSWMR-UHFFFAOYSA-N" +"268","COCCOCC=O","[R1]C(=O)COCCOC[R2]","118.132","118.06299418","-0.54","8","0","3","0","5","35.53","C5H10O3","InChI=1S/C5H10O3/c1-7-4-5-8-3-2-6/h2H,3-5H2,1H3","KEAGYJMKALOSDP-UHFFFAOYSA-N" +"269","CCCCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCCCC[R2]","226.404","226.22966558","6.51","16","0","1","0","13","17.07","C15H30O","InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3","XGQJZNCFDLXSIJ-UHFFFAOYSA-N" +"270","CCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCC[R2]","198.35","198.198365452","5.43","14","0","1","0","11","17.07","C13H26O","InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3","BGEHHAVMRVXCGR-UHFFFAOYSA-N" +"271","CCCCCCCCC=O","[R1]C(=O)CCCCCCCC[R2]","142.242","142.135765196","3.26","10","0","1","0","7","17.07","C9H18O","InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3","GYHFUZHODSMOHU-UHFFFAOYSA-N" +"272","CCCCCCC=O","[R1]C(=O)CCCCCC[R2]","114.188","114.104465068","2.18","8","0","1","0","5","17.07","C7H14O","InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3","FXHGMKSSBGDXIY-UHFFFAOYSA-N" +"273","CCC=O","[R1]C(=O)CC[R2]","58.08","58.041864812","0.2","4","0","1","0","1","17.07","C3H6O","InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3","NBBJYMSMWIIQGU-UHFFFAOYSA-N" +"274","CCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCC[R2]","181.239","181.1215121","0.6","13","1","4","0","6","47.78","C9H15N3O","InChI=1S/C9H15N3O/c1-2-6-12-8-9(10-11-12)5-3-4-7-13/h7-8H,2-6H2,1H3","IXEAGSXAQJLWLN-UHFFFAOYSA-N" +"275","CCCC(=O)NCC=O","[R1]C(=O)CNC(=O)CCC[R2]","129.159","129.078978592","-0.1","9","0","2","1","4","46.17","C6H11NO2","InChI=1S/C6H11NO2/c1-2-3-6(9)7-4-5-8/h5H,2-4H2,1H3,(H,7,9)","ODOUTTTVJWVZSZ-UHFFFAOYSA-N" +"276","CCCCCCCCC(=O)NCCCCC=O","[R1]C(=O)CCCCNC(=O)CCCCCCCC[R2]","241.375","241.204179104","3.22","17","0","2","1","12","46.17","C14H27NO2","InChI=1S/C14H27NO2/c1-2-3-4-5-6-8-11-14(17)15-12-9-7-10-13-16/h13H,2-12H2,1H3,(H,15,17)","MYFQXLLLRBVRSP-UHFFFAOYSA-N" +"277","CCCCCCCCC(=O)NCCCCC","[R1]CCCCCNC(=O)CCCCCCCC[R2]","227.392","227.224914548","4.87","16","0","1","1","11","29.1","C14H29NO","InChI=1S/C14H29NO/c1-3-5-7-8-9-10-12-14(16)15-13-11-6-4-2/h3-13H2,1-2H3,(H,15,16)","JGFASXASDJWOCB-UHFFFAOYSA-N" +"278","C#CCCCC","[R1]CCCCC#C[R2]","82.146","82.07825032","2.42","6","0","0","0","2","0","C6H10","InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3","CGHIBGNXEGJPQZ-UHFFFAOYSA-N" +"279","C#CCCCCC","[R1]CCCCCC#C[R2]","96.173","96.093900384","2.96","7","0","0","0","3","0","C7H12","InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3","YVXHZKKCZYLQOP-UHFFFAOYSA-N" +"280","C#CCCCCCCCC","[R1]CCCCCCCCC#C[R2]","138.254","138.140850576","4.59","10","0","0","0","6","0","C10H18","InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h1H,4-10H2,2H3","ILLHQJIJCRNRCJ-UHFFFAOYSA-N" +"281","C#CCCCCO","[R1]OCCCCC#C[R2]","98.145","98.07316494","0.83","7","0","1","1","3","20.23","C6H10O","InChI=1S/C6H10O/c1-2-3-4-5-6-7/h1,7H,3-6H2","GOQJMMHTSOQIEI-UHFFFAOYSA-N" +"282","C#CCCCCN","[R1]NCCCCC#C[R2]","97.161","97.089149352","0.58","7","0","1","1","3","26.02","C6H11N","InChI=1S/C6H11N/c1-2-3-4-5-6-7/h1H,3-7H2","ONUHRYKLJYSRMY-UHFFFAOYSA-N" +"283","C#CCCCN1C=CC=N1","[R1]C1=CN(N=C1)CCCC#C[R2]","134.182","134.08439832","1.1","10","1","2","0","3","17.82","C8H10N2","InChI=1S/C8H10N2/c1-2-3-4-7-10-8-5-6-9-10/h1,5-6,8H,3-4,7H2","OJFUNMFSXWAZPG-UHFFFAOYSA-N" +"284","C#CC1=CN(CCC)N=C1","[R1]CCCN1C=C(C=N1)C#C[R2]","134.182","134.08439832","1.31","10","1","2","0","2","17.82","C8H10N2","InChI=1S/C8H10N2/c1-3-5-10-7-8(4-2)6-9-10/h2,6-7H,3,5H2,1H3","IIIOFGJLACNCFE-UHFFFAOYSA-N" +"285","C#CCCC1CCNCC1","[R1]N1CCC(CC1)CCC#C[R2]","137.226","137.12044948","1.66","10","1","1","1","2","12.03","C9H15N","InChI=1S/C9H15N/c1-2-3-4-9-5-7-10-8-6-9/h1,9-10H,3-8H2","CGXLFBWBODOMPY-UHFFFAOYSA-N" +"286","C#CC1CCN(CC)CC1","[R1]CCN1CCC(CC1)C#C[R2]","137.226","137.12044948","1.49","10","1","1","0","1","3.24","C9H15N","InChI=1S/C9H15N/c1-3-9-5-7-10(4-2)8-6-9/h1,9H,4-8H2,2H3","BINSJKUZTYWDEH-UHFFFAOYSA-N" +"287","C#CC1CCN(C(C)=O)CC1","[R1]CC(=O)N1CCC(CC1)C#C[R2]","151.209","151.099714036","0.58","11","1","1","0","0","20.31","C9H13NO","InChI=1S/C9H13NO/c1-3-9-4-6-10(7-5-9)8(2)11/h1,9H,4-7H2,2H3","PBMXIHNKFXZVGP-UHFFFAOYSA-N" +"288","CCCCCCNC(=O)CCCCCN","[R1]NCCCCCC(=O)NCCCCCC[R2]","214.353","214.204513452","1.94","15","0","2","2","10","55.12","C12H26N2O","InChI=1S/C12H26N2O/c1-2-3-4-8-11-14-12(15)9-6-5-7-10-13/h2-11,13H2,1H3,(H,14,15)","MLWOJDWSEFRSSW-UHFFFAOYSA-N" +"289","CCCCCCCCCC=O","[R1]C(=O)CCCCCCCCC[R2]","156.269","156.15141526","3.8","11","0","1","0","8","17.07","C10H20O","InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3","KSMVZQYAVGTKIV-UHFFFAOYSA-N" +"290","CCOCCOCCNC(C)=O","[R1]CCOCCOCCNC(=O)C[R2]","175.228","175.120843404","-0.39","12","0","3","1","7","47.56","C8H17NO3","InChI=1S/C8H17NO3/c1-3-11-6-7-12-5-4-9-8(2)10/h3-7H2,1-2H3,(H,9,10)","XENYNHWLGLZAAS-UHFFFAOYSA-N" +"291","C#CCCC=O","[R1]C(=O)CCC#C[R2]","82.102","82.041864812","0.24","6","0","1","0","2","17.07","C5H6O","InChI=1S/C5H6O/c1-2-3-4-5-6/h1,5H,3-4H2","VWYVHZFRBJJWSM-UHFFFAOYSA-N" +"292","C#CCCCC=O","[R1]C(=O)CCCC#C[R2]","96.129","96.057514876","0.59","7","0","1","0","3","17.07","C6H8O","InChI=1S/C6H8O/c1-2-3-4-5-6-7/h1,6H,3-5H2","JIBLCOIURXDOGU-UHFFFAOYSA-N" +"293","C#CCCCCC=O","[R1]C(=O)CCCCC#C[R2]","110.156","110.07316494","1.13","8","0","1","0","4","17.07","C7H10O","InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h1,7H,3-6H2","UIRZQOFYQKICOZ-UHFFFAOYSA-N" +"294","C#CCCC(=O)NCC=O","[R1]C(=O)CNC(=O)CCC#C[R2]","139.154","139.063328528","-0.42","10","0","2","1","4","46.17","C7H9NO2","InChI=1S/C7H9NO2/c1-2-3-4-7(10)8-5-6-9/h1,6H,3-5H2,(H,8,10)","WEMNOUZFMRIBSN-UHFFFAOYSA-N" +"295","C#CCCCC(=O)NCC=O","[R1]C(=O)CNC(=O)CCCC#C[R2]","153.181","153.078978592","-0.06","11","0","2","1","5","46.17","C8H11NO2","InChI=1S/C8H11NO2/c1-2-3-4-5-8(11)9-6-7-10/h1,7H,3-6H2,(H,9,11)","GMAQFMCBFYVZOJ-UHFFFAOYSA-N" +"296","C#CCCCCC(=O)NCC=O","[R1]C(=O)CNC(=O)CCCCC#C[R2]","167.208","167.094628656","0.48","12","0","2","1","6","46.17","C9H13NO2","InChI=1S/C9H13NO2/c1-2-3-4-5-6-9(12)10-7-8-11/h1,8H,3-7H2,(H,10,12)","YCFWTMPORMEAAJ-UHFFFAOYSA-N" +"297","C#CC","[R1]CC#C[R2]","40.065","40.031300128","0.91","3","0","0","0","0","0","C3H4","InChI=1S/C3H4/c1-3-2/h1H,2H3","MWWATHDPGQKSAR-UHFFFAOYSA-N" +"298","CC=O","[R1]C(=O)C[R2]","44.053","44.026214748","-0.27","3","0","1","0","0","17.07","C2H4O","InChI=1S/C2H4O/c1-2-3/h2H,1H3","IKHGUXGNUITLKF-UHFFFAOYSA-N" +"299","CCCCC=O","[R1]CCCCC(=O)[R2]","86.134","86.07316494","1.09","6","0","1","0","3","17.07","C5H10O","InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3","HGBOYTHUEUWSSQ-UHFFFAOYSA-N" +"300","CC(=O)NCCC=O","[R1]CC(=O)NCCC(=O)[R2]","115.132","115.063328528","-1.03","8","0","2","1","3","46.17","C5H9NO2","InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)","ARJPPNFIEQKVBB-UHFFFAOYSA-N" +"301","O=CCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCC(=O)[R2]","198.306","198.161979944","3.06","14","0","2","0","11","34.14","C12H22O2","InChI=1S/C12H22O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h11-12H,1-10H2","SZCGBFUWBCDIEA-UHFFFAOYSA-N" +"302","NCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCN[R2]","199.338","199.19361442","3.04","14","0","2","1","11","43.09","C12H25NO","InChI=1S/C12H25NO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h12H,1-11,13H2","GDWQVDJDAUJLON-UHFFFAOYSA-N" +"303","CCCCCCCCCCCCN","[R1]CCCCCCCCCCCCN[R2]","185.355","185.214349864","4.87","13","0","1","1","10","26.02","C12H27N","InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3","JRBPAEWTRLWTQC-UHFFFAOYSA-N" +"304","CCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCC[R2]","170.296","170.167065324","4.34","12","0","1","0","9","17.07","C11H22O","InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3","KMPQYAYAQWNLME-UHFFFAOYSA-N" +"305","NCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCN[R2]","171.284","171.162314292","1.96","12","0","2","1","9","43.09","C10H21NO","InChI=1S/C10H21NO/c11-9-7-5-3-1-2-4-6-8-10-12/h10H,1-9,11H2","XMIVZZVWXHLGDM-UHFFFAOYSA-N" +"306","NCCCCCCCC=O","[R1]C(=O)CCCCCCCN[R2]","143.23","143.131014164","0.87","10","0","2","1","7","43.09","C8H17NO","InChI=1S/C8H17NO/c9-7-5-3-1-2-4-6-8-10/h8H,1-7,9H2","GKOPBHPTLGFKOR-UHFFFAOYSA-N" +"307","NCCCCCC=O","[R1]C(=O)CCCCCN[R2]","115.176","115.099714036","-0.21","8","0","2","1","5","43.09","C6H13NO","InChI=1S/C6H13NO/c7-5-3-1-2-4-6-8/h6H,1-5,7H2","CCYXEHOXJOKCCJ-UHFFFAOYSA-N" +"308","CCOCCC=O","[R1]C(=O)CCOCC[R2]","102.133","102.06807956","-0.12","7","0","2","0","4","26.3","C5H10O2","InChI=1S/C5H10O2/c1-2-7-5-3-4-6/h4H,2-3,5H2,1H3","RKSGQXSDRYHVTM-UHFFFAOYSA-N" +"309","CCOCCNC(=O)CC","[R1]CCC(=O)NCCOCC[R2]","145.202","145.11027872","0.23","10","0","2","1","5","38.33","C7H15NO2","InChI=1S/C7H15NO2/c1-3-7(9)8-5-6-10-4-2/h3-6H2,1-2H3,(H,8,9)","IMOYXTIJNKLJOW-UHFFFAOYSA-N" +"310","CCOCCOCCOCCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCCOCCOCCOCC[R2]","321.414","321.215137712","-0.36","22","0","6","1","17","75.25","C15H31NO6","InChI=1S/C15H31NO6/c1-3-15(17)16-5-6-19-9-10-21-13-14-22-12-11-20-8-7-18-4-2/h3-14H2,1-2H3,(H,16,17)","PMPWGAMCIWMUBB-UHFFFAOYSA-N" +"311","CCCCCCNC(=O)CC","[R1]CCC(=O)NCCCCCC[R2]","157.257","157.146664228","2.35","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-6-7-8-10-9(11)4-2/h3-8H2,1-2H3,(H,10,11)","WVNFFHLXDXOSGO-UHFFFAOYSA-N" +"312","CCC(=O)NCCCCCCCCO","[R1]CCC(=O)NCCCCCCCCO[R2]","201.31","201.172878976","1.84","14","0","2","2","9","49.33","C11H23NO2","InChI=1S/C11H23NO2/c1-2-11(14)12-9-7-5-3-4-6-8-10-13/h13H,2-10H2,1H3,(H,12,14)","JQRQVXPEZIPWQF-UHFFFAOYSA-N" +"313","O=CCCCCCNC(=O)CO","[R1]C(=O)CCCCCNC(=O)CO[R2]","173.212","173.10519334","-0.61","12","0","3","2","7","66.4","C8H15NO3","InChI=1S/C8H15NO3/c10-6-4-2-1-3-5-9-8(12)7-11/h6,11H,1-5,7H2,(H,9,12)","KGQYSVDXYQVIEV-UHFFFAOYSA-N" +"314","CCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCC[R2]","129.159","129.078978592","-0.73","9","0","2","1","4","46.17","C6H11NO2","InChI=1S/C6H11NO2/c1-2-7-6(9)4-3-5-8/h5H,2-4H2,1H3,(H,7,9)","OTIBNEGBGVSWFM-UHFFFAOYSA-N" +"315","CCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCC[R2]","157.213","157.11027872","0.16","11","0","2","1","6","46.17","C8H15NO2","InChI=1S/C8H15NO2/c1-2-3-6-9-8(11)5-4-7-10/h7H,2-6H2,1H3,(H,9,11)","ARICYFIDJVFXKT-UHFFFAOYSA-N" +"316","CCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCC[R2]","185.267","185.141578848","1.24","13","0","2","1","8","46.17","C10H19NO2","InChI=1S/C10H19NO2/c1-2-3-4-5-8-11-10(13)7-6-9-12/h9H,2-8H2,1H3,(H,11,13)","VCAFBVUKPAUEEG-UHFFFAOYSA-N" +"317","O=CCCC(=O)NCCNC(=O)CO","[R1]C(=O)CCC(=O)NCCNC(=O)CO[R2]","202.21","202.095356928","-2.43","14","0","4","3","7","95.5","C8H14N2O4","InChI=1S/C8H14N2O4/c11-5-1-2-7(13)9-3-4-10-8(14)6-12/h5,12H,1-4,6H2,(H,9,13)(H,10,14)","OQAZTSBOTAAJRR-UHFFFAOYSA-N" +"318","O=CCCC(=O)NCCCCCCNC(=O)CO","[R1]C(=O)CCC(=O)NCCCCCCNC(=O)CO[R2]","258.318","258.157957184","-1","18","0","4","3","11","95.5","C12H22N2O4","InChI=1S/C12H22N2O4/c15-9-5-6-11(17)13-7-3-1-2-4-8-14-12(18)10-16/h9,16H,1-8,10H2,(H,13,17)(H,14,18)","QJIAPTKTDZEFAD-UHFFFAOYSA-N" +"319","O=CCOCCOCCNC(=O)CO","[R1]C(=O)COCCOCCNC(=O)CO[R2]","205.21","205.09502258","-1.88","14","0","5","2","9","84.86","C8H15NO5","InChI=1S/C8H15NO5/c10-2-4-14-6-5-13-3-1-9-8(12)7-11/h2,11H,1,3-7H2,(H,9,12)","VNCLZPDQVSNYFJ-UHFFFAOYSA-N" +"320","COCCCOCC=O","[R1]C(=O)COCCCOC[R2]","132.159","132.078644244","-0.18","9","0","3","0","6","35.53","C6H12O3","InChI=1S/C6H12O3/c1-8-4-2-5-9-6-3-7/h3H,2,4-6H2,1H3","XHQZGALFKOIZRE-UHFFFAOYSA-N" +"321","CCOCCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCCOCC[R2]","220.265","220.13107374","-0.47","15","0","5","0","12","53.99","C10H20O5","InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11/h3H,2,4-10H2,1H3","FMXVEMRCLXJCIA-UHFFFAOYSA-N" +"322","CCOCCOCCNC=O","[R1]C(=O)NCCOCCOCC[R2]","161.201","161.10519334","0.21","11","0","3","1","8","47.56","C7H15NO3","InChI=1S/C7H15NO3/c1-2-10-5-6-11-4-3-8-7-9/h7H,2-6H2,1H3,(H,8,9)","RNWZJESYGONOHW-UHFFFAOYSA-N" +"323","CCOCCOCCNC=S","[R1]C(=S)NCCOCCOCC[R2]","177.269","177.08234972","0.81","11","0","3","1","8","30.49","C7H15NO2S","InChI=1S/C7H15NO2S/c1-2-9-5-6-10-4-3-8-7-11/h7H,2-6H2,1H3,(H,8,11)","QFMUBEXVTGHSBI-UHFFFAOYSA-N" +"324","CCOCCOCC1=CN(CCCC=O)N=N1","[R1]C(=O)CCCN1C=C(N=N1)COCCOCC[R2]","241.291","241.142641468","-0.68","17","1","6","0","10","66.24","C11H19N3O3","InChI=1S/C11H19N3O3/c1-2-16-7-8-17-10-11-9-14(13-12-11)5-3-4-6-15/h6,9H,2-5,7-8,10H2,1H3","IWWAUXMBDMJSSV-UHFFFAOYSA-N" +"325","CCOCCOCCOCC1=CN(CCCC=O)N=N1","[R1]C(=O)CCCN1C=C(N=N1)COCCOCCOCC[R2]","285.344","285.168856216","-0.83","20","1","7","0","13","75.47","C13H23N3O4","InChI=1S/C13H23N3O4/c1-2-18-7-8-19-9-10-20-12-13-11-16(15-14-13)5-3-4-6-17/h6,11H,2-5,7-10,12H2,1H3","OPVXSAVGINBJEB-UHFFFAOYSA-N" +"326","CCOCCOCC1=CN(CCCCCCC=O)N=N1","[R1]C(=O)CCCCCCN1C=C(N=N1)COCCOCC[R2]","283.372","283.18959166","0.57","20","1","6","0","13","66.24","C14H25N3O3","InChI=1S/C14H25N3O3/c1-2-19-10-11-20-13-14-12-17(16-15-14)8-6-4-3-5-7-9-18/h9,12H,2-8,10-11,13H2,1H3","DOYCDXHJCFENHY-UHFFFAOYSA-N" +"327","CCOCCOCCOCC1=CN(CCCCCCC=O)N=N1","[R1]C(=O)CCCCCCN1C=C(N=N1)COCCOCCOCC[R2]","327.425","327.215806408","0.43","23","1","7","0","16","75.47","C16H29N3O4","InChI=1S/C16H29N3O4/c1-2-21-10-11-22-12-13-23-15-16-14-19(18-17-16)8-6-4-3-5-7-9-20/h9,14H,2-8,10-13,15H2,1H3","SFSUBKPMRDKRBN-UHFFFAOYSA-N" +"328","CCCCCCCN1C=C(COCCOCC)N=N1","[R1]CCCCCCCN1C=C(N=N1)COCCOCC[R2]","269.389","269.210327104","2.4","19","1","5","0","12","49.17","C14H27N3O2","InChI=1S/C14H27N3O2/c1-3-5-6-7-8-9-17-12-14(15-16-17)13-19-11-10-18-4-2/h12H,3-11,13H2,1-2H3","VNPKSTFQNRZCDX-UHFFFAOYSA-N" +"329","CCCCCCCN1C=C(COCCOCCOCC)N=N1","[R1]CCCCCCCN1C=C(N=N1)COCCOCCOCC[R2]","313.442","313.236541852","2.26","22","1","6","0","15","58.4","C16H31N3O3","InChI=1S/C16H31N3O3/c1-3-5-6-7-8-9-19-14-16(17-18-19)15-22-13-12-21-11-10-20-4-2/h14H,3-13,15H2,1-2H3","ZZXCHRNDDZQTMP-UHFFFAOYSA-N" +"330","OCCN1C=CN=N1","[R1]C1=CN(N=N1)CCO[R2]","113.12","113.058911844","-1.06","8","1","4","1","2","50.94","C4H7N3O","InChI=1S/C4H7N3O/c8-4-3-7-2-1-5-6-7/h1-2,8H,3-4H2","PKHVUMMJMYKRNO-UHFFFAOYSA-N" +"331","OCCCCCN1C=CN=N1","[R1]C1=CN(N=N1)CCCCCO[R2]","155.201","155.105862036","0.01","11","1","4","1","5","50.94","C7H13N3O","InChI=1S/C7H13N3O/c11-7-3-1-2-5-10-6-4-8-9-10/h4,6,11H,1-3,5,7H2","PTYAAEDDIDZYTP-UHFFFAOYSA-N" +"332","OCCCCCCN1C=CN=N1","[R1]C1=CN(N=N1)CCCCCCO[R2]","169.228","169.1215121","0.37","12","1","4","1","6","50.94","C8H15N3O","InChI=1S/C8H15N3O/c12-8-4-2-1-3-6-11-7-5-9-10-11/h5,7,12H,1-4,6,8H2","MKLKVRBLQFXYPA-UHFFFAOYSA-N" +"333","OCCCCCCCCN1C=CN=N1","[R1]C1=CN(N=N1)CCCCCCCCO[R2]","197.282","197.152812228","1.45","14","1","4","1","8","50.94","C10H19N3O","InChI=1S/C10H19N3O/c14-10-6-4-2-1-3-5-8-13-9-7-11-12-13/h7,9,14H,1-6,8,10H2","GSYUZMZQCSLBPA-UHFFFAOYSA-N" +"334","NCCCCCC=O","[R1]NCCCCCC(=O)[R2]","115.176","115.099714036","-0.21","8","0","2","1","5","43.09","C6H13NO","InChI=1S/C6H13NO/c7-5-3-1-2-4-6-8/h6H,1-5,7H2","CCYXEHOXJOKCCJ-UHFFFAOYSA-N" +"335","NC(=O)CCC(=O)NCCCCCC=O","[R1]NC(=O)CCC(=O)NCCCCCC(=O)[R2]","214.265","214.131742436","-1.17","15","0","3","2","9","89.26","C10H18N2O3","InChI=1S/C10H18N2O3/c11-9(14)5-6-10(15)12-7-3-1-2-4-8-13/h8H,1-7H2,(H2,11,14)(H,12,15)","MRWKUXULCQWHDJ-UHFFFAOYSA-N" +"336","NCCOCCOCCOCCC=O","[R1]NCCOCCOCCOCCC(=O)[R2]","205.254","205.131408088","-1.72","14","0","5","1","11","70.78","C9H19NO4","InChI=1S/C9H19NO4/c10-2-5-13-7-9-14-8-6-12-4-1-3-11/h3H,1-2,4-10H2","PGRFVPHGKLDGEE-UHFFFAOYSA-N" +"337","NCCOCCOCCOCCOCCOCCOCCOCCC=O","[R1]NCCOCCOCCOCCOCCOCCOCCOCCC(=O)[R2]","381.466","381.23626708","-2.31","26","0","9","1","23","107.7","C17H35NO8","InChI=1S/C17H35NO8/c18-2-5-21-7-9-23-11-13-25-15-17-26-16-14-24-12-10-22-8-6-20-4-1-3-19/h3H,1-2,4-18H2","WQVLRRLIBUBEEL-UHFFFAOYSA-N" +"338","CCOCCNC(=O)CON","[R1]=NOCC(=O)NCCOCC[R2]","162.189","162.100442308","-1.1","11","0","4","2","6","73.58","C6H14N2O3","InChI=1S/C6H14N2O3/c1-2-10-4-3-8-6(9)5-11-7/h2-5,7H2,1H3,(H,8,9)","IKZNZUUOZXXBSK-UHFFFAOYSA-N" +"339","CCOCCOCCNC(=O)CON","[R1]=NOCC(=O)NCCOCCOCC[R2]","206.242","206.126657056","-1.25","14","0","5","2","9","82.81","C8H18N2O4","InChI=1S/C8H18N2O4/c1-2-12-5-6-13-4-3-10-8(11)7-14-9/h2-7,9H2,1H3,(H,10,11)","MVBWGWFEBZTDRL-UHFFFAOYSA-N" +"340","CCOCCOCCOCCNC(=O)CON","[R1]=NOCC(=O)NCCOCCOCCOCC[R2]","250.295","250.152871804","-1.4","17","0","6","2","12","92.04","C10H22N2O5","InChI=1S/C10H22N2O5/c1-2-14-5-6-16-8-7-15-4-3-12-10(13)9-17-11/h2-9,11H2,1H3,(H,12,13)","CGVIAZZERQTZME-UHFFFAOYSA-N" +"341","CCCCCCNC(C)=O","[R1]CC(=O)NCCCCCC[R2]","143.23","143.131014164","1.87","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-4-5-6-7-9-8(2)10/h3-7H2,1-2H3,(H,9,10)","SYIOXNGUUYGIIF-UHFFFAOYSA-N" +"342","CCCCCCNC(=O)CO","[R1]CCCCCCNC(=O)CO[R2]","159.229","159.125928784","1.22","11","0","2","2","6","49.33","C8H17NO2","InChI=1S/C8H17NO2/c1-2-3-4-5-6-9-8(11)7-10/h10H,2-7H2,1H3,(H,9,11)","SCPUJVKFJZGFHO-UHFFFAOYSA-N" +"343","CCCNC(=O)CO","[R1]CCCNC(=O)CO[R2]","117.148","117.078978592","-0.22","8","0","2","2","3","49.33","C5H11NO2","InChI=1S/C5H11NO2/c1-2-3-6-5(8)4-7/h7H,2-4H2,1H3,(H,6,8)","AVMYPXOTVDWXBQ-UHFFFAOYSA-N" +"344","CCNC(=O)CO","[R1]CCNC(=O)CO[R2]","103.121","103.063328528","-0.75","7","0","2","2","2","49.33","C4H9NO2","InChI=1S/C4H9NO2/c1-2-5-4(7)3-6/h6H,2-3H2,1H3,(H,5,7)","HWVOWKVXWMUGMS-UHFFFAOYSA-N" +"345","CCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCC[R2]","205.254","205.131408088","0.07","14","0","4","1","11","56.79","C9H19NO4","InChI=1S/C9H19NO4/c1-2-12-5-6-14-8-7-13-4-3-10-9-11/h9H,2-8H2,1H3,(H,10,11)","PMJXDYYSGBCCKN-UHFFFAOYSA-N" +"346","CCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCC[R2]","249.307","249.157622836","-0.08","17","0","5","1","14","66.02","C11H23NO5","InChI=1S/C11H23NO5/c1-2-14-5-6-16-9-10-17-8-7-15-4-3-12-11-13/h11H,2-10H2,1H3,(H,12,13)","USNKTLYDYCQPIY-UHFFFAOYSA-N" +"347","O=CCCCN1C=C(COCCOCCOCC=O)N=N1","[R1]C(=O)CCCN1C=C(N=N1)COCCOCCOCC(=O)[R2]","299.327","299.148120772","-1.67","21","1","8","0","14","92.54","C13H21N3O5","InChI=1S/C13H21N3O5/c17-4-2-1-3-16-11-13(14-15-16)12-21-10-9-20-8-7-19-6-5-18/h4-5,11H,1-3,6-10,12H2","PIERMBSUWGQIIM-UHFFFAOYSA-N" +"348","CC1=CN(CCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCC(=O)[R2]","167.212","167.105862036","0.17","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-8-7-11(10-9-8)5-3-2-4-6-12/h6-7H,2-5H2,1H3","BDVLFPPECGWUGW-UHFFFAOYSA-N" +"349","CCOCCN1C=C(CCCC(N)=O)N=N1","[R1]NC(=O)CCCC1=CN(N=N1)CCOCC[R2]","226.28","226.142975816","-0.66","16","1","5","1","8","83.03","C10H18N4O2","InChI=1S/C10H18N4O2/c1-2-16-7-6-14-8-9(12-13-14)4-3-5-10(11)15/h8H,2-7H2,1H3,(H2,11,15)","HHFSCJJMVBUCCJ-UHFFFAOYSA-N" +"350","CCOCCOCCN1C=C(CCCC(N)=O)N=N1","[R1]NC(=O)CCCC1=CN(N=N1)CCOCCOCC[R2]","270.333","270.169190564","-0.81","19","1","6","1","11","92.26","C12H22N4O3","InChI=1S/C12H22N4O3/c1-2-18-8-9-19-7-6-16-10-11(14-15-16)4-3-5-12(13)17/h10H,2-9H2,1H3,(H2,13,17)","YUKGCMCMOXBDMR-UHFFFAOYSA-N" +"351","CCOCCOCCOCCN1C=C(CCCC(N)=O)N=N1","[R1]NC(=O)CCCC1=CN(N=N1)CCOCCOCCOCC[R2]","314.386","314.195405312","-0.95","22","1","7","1","14","101.49","C14H26N4O4","InChI=1S/C14H26N4O4/c1-2-20-8-9-22-11-10-21-7-6-18-12-13(16-17-18)4-3-5-14(15)19/h12H,2-11H2,1H3,(H2,15,19)","VKADYKRAOVRMLK-UHFFFAOYSA-N" +"352","CCOCCOCCOCCOCCN1C=C(CCCC(N)=O)N=N1","[R1]NC(=O)CCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","358.439","358.22162006","-1.1","25","1","8","1","17","110.72","C16H30N4O5","InChI=1S/C16H30N4O5/c1-2-22-8-9-24-12-13-25-11-10-23-7-6-20-14-15(18-19-20)4-3-5-16(17)21/h14H,2-13H2,1H3,(H2,17,21)","SGKUSCWMMYTJMU-UHFFFAOYSA-N" +"353","CCCCCNC(=O)CO","[R1]CCCCCNC(=O)CO[R2]","145.202","145.11027872","0.68","10","0","2","2","5","49.33","C7H15NO2","InChI=1S/C7H15NO2/c1-2-3-4-5-8-7(10)6-9/h9H,2-6H2,1H3,(H,8,10)","BOELJSPAIXVQPX-UHFFFAOYSA-N" +"354","CCCCCCCCCCCNC(=O)CO","[R1]CCCCCCCCCCCNC(=O)CO[R2]","229.364","229.204179104","3.93","16","0","2","2","11","49.33","C13H27NO2","InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-14-13(16)12-15/h15H,2-12H2,1H3,(H,14,16)","SPCBFTQUZSEEMK-UHFFFAOYSA-N" +"355","NCCOCCOCCOCC(=O)NCCCO","[R1]OCCCNC(=O)COCCOCCOCCN[R2]","264.322","264.168521868","-2.14","18","0","6","3","13","103.04","C11H24N2O5","InChI=1S/C11H24N2O5/c12-2-5-16-6-7-17-8-9-18-10-11(15)13-3-1-4-14/h14H,1-10,12H2,(H,13,15)","OMPNHKUEEONSGM-UHFFFAOYSA-N" +"356","NCCOCCOCCNC(=O)CON","[R1]=NOCC(=O)NCCOCCOCCN[R2]","221.257","221.137556088","-2.56","15","0","6","3","10","108.83","C8H19N3O4","InChI=1S/C8H19N3O4/c9-1-3-13-5-6-14-4-2-11-8(12)7-15-10/h1-7,9-10H2,(H,11,12)","NVASRKBDKFQDEH-UHFFFAOYSA-N" +"357","NCCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCCN[R2]","191.227","191.115758024","-1.63","13","0","5","1","10","70.78","C8H17NO4","InChI=1S/C8H17NO4/c9-1-3-11-5-7-13-8-6-12-4-2-10/h2H,1,3-9H2","CFXYEARFECEFDH-UHFFFAOYSA-N" +"358","CCNC(=O)CC","[R1]CCC(=O)NCC[R2]","101.149","101.084063972","0.38","7","0","1","1","2","29.1","C5H11NO","InChI=1S/C5H11NO/c1-3-5(7)6-4-2/h3-4H2,1-2H3,(H,6,7)","ABMDIECEEGFXNC-UHFFFAOYSA-N" +"359","CCCNC(=O)CC","[R1]CCC(=O)NCCC[R2]","115.176","115.099714036","0.91","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-5-7-6(8)4-2/h3-5H2,1-2H3,(H,7,8)","YUMCRXLLWKQDJY-UHFFFAOYSA-N" +"360","CCCCNC(=O)CC","[R1]CCC(=O)NCCCC[R2]","129.203","129.1153641","1.26","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-5-6-8-7(9)4-2/h3-6H2,1-2H3,(H,8,9)","XQZDWKBCGAJXLC-UHFFFAOYSA-N" +"361","CCCCCNC(=O)CC","[R1]CCC(=O)NCCCCC[R2]","143.23","143.131014164","1.8","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-5-6-7-9-8(10)4-2/h3-7H2,1-2H3,(H,9,10)","IVHSRZSQMQJLKE-UHFFFAOYSA-N" +"362","CCOCCOCCOCC=O","[R1]CCOCCOCCOCC(=O)[R2]","176.212","176.104858992","-0.32","12","0","4","0","9","44.76","C8H16O4","InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9/h3H,2,4-8H2,1H3","VIGPEKUIVIPDAG-UHFFFAOYSA-N" +"363","CC(=O)NCCOCCOCCOCCC=O","[R1]CC(=O)NCCOCCOCCOCCC(=O)[R2]","247.291","247.141972772","-1.47","17","0","5","1","12","73.86","C11H21NO5","InChI=1S/C11H21NO5/c1-11(14)12-3-6-16-8-10-17-9-7-15-5-2-4-13/h4H,2-3,5-10H2,1H3,(H,12,14)","SVZLKBWUDJMXGH-UHFFFAOYSA-N" +"364","NCCCCC=O","[R1]C(=O)CCCCN[R2]","101.149","101.084063972","-0.57","7","0","2","1","4","43.09","C5H11NO","InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2","SZBGXBOFCGNPEU-UHFFFAOYSA-N" +"365","NCCCCCCC=O","[R1]C(=O)CCCCCCN[R2]","129.203","129.1153641","0.33","9","0","2","1","6","43.09","C7H15NO","InChI=1S/C7H15NO/c8-6-4-2-1-3-5-7-9/h7H,1-6,8H2","UGLZOVSJRNQLCS-UHFFFAOYSA-N" +"366","NCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCN[R2]","185.311","185.177964356","2.5","13","0","2","1","10","43.09","C11H23NO","InChI=1S/C11H23NO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h11H,1-10,12H2","XSVQSLVVCYRXCL-UHFFFAOYSA-N" +"367","CCCOCCC=O","[R1]C(=O)CCOCCC[R2]","116.16","116.083729624","0.41","8","0","2","0","5","26.3","C6H12O2","InChI=1S/C6H12O2/c1-2-5-8-6-3-4-7/h4H,2-3,5-6H2,1H3","OPNGQDQTKIMUGS-UHFFFAOYSA-N" +"368","O=CCCCCCCCCCO","[R1]OCCCCCCCCCC(=O)[R2]","172.268","172.14632988","2.21","12","0","2","1","9","37.3","C10H20O2","InChI=1S/C10H20O2/c11-9-7-5-3-1-2-4-6-8-10-12/h9,12H,1-8,10H2","DCZAVTGNGIDZGP-UHFFFAOYSA-N" +"369","CCCCCCCCCO","[R1]OCCCCCCCCC[R2]","144.258","144.15141526","3.5","10","0","1","1","7","20.23","C9H20O","InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3","ZWRUINPWMLAQRD-UHFFFAOYSA-N" +"370","O=CCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCC(=O)[R2]","236.264","236.12598836","-1.52","16","0","6","1","13","74.22","C10H20O6","InChI=1S/C10H20O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h1,12H,2-10H2","YLRRZGLZQJPGIB-UHFFFAOYSA-N" +"371","COCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOC[R2]","208.254","208.13107374","-1.05","14","0","5","1","11","57.15","C9H20O5","InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3","ZNYRFEPBTVGZDN-UHFFFAOYSA-N" +"372","O=CCOCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCOCC(=O)[R2]","324.37","324.178417856","-1.81","22","0","8","1","19","92.68","C14H28O8","InChI=1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2","CTLLATPOKUEFSQ-UHFFFAOYSA-N" +"373","COCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCOC[R2]","296.36","296.183503236","-1.34","20","0","7","1","17","75.61","C13H28O7","InChI=1S/C13H28O7/c1-15-4-5-17-8-9-19-12-13-20-11-10-18-7-6-16-3-2-14/h14H,2-13H2,1H3","FHHGCKHKTAJLOM-UHFFFAOYSA-N" +"374","CCOCCOCCOCCOCCOCCOCC=O","[R1]CCOCCOCCOCCOCCOCCOCC(=O)[R2]","308.371","308.183503236","-0.76","21","0","7","0","18","72.45","C14H28O7","InChI=1S/C14H28O7/c1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15/h3H,2,4-14H2,1H3","RRFBZXWBPXSEKK-UHFFFAOYSA-N" +"375","CCOCCOCCOCCOCCOCCOC","[R1]CCOCCOCCOCCOCCOCCOC[R2]","280.361","280.188588616","-0.29","19","0","6","0","16","55.38","C13H28O6","InChI=1S/C13H28O6/c1-3-15-6-7-17-10-11-19-13-12-18-9-8-16-5-4-14-2/h3-13H2,1-2H3","PJXDGFJDVVVXCY-UHFFFAOYSA-N" +"376","CC(=O)NCCCC=O","[R1]CC(=O)NCCCC(=O)[R2]","129.159","129.078978592","-0.67","9","0","2","1","4","46.17","C6H11NO2","InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)","DDSLGZOYEPKPSJ-UHFFFAOYSA-N" +"377","CC(=O)NCCCCC=O","[R1]CC(=O)NCCCCC(=O)[R2]","143.186","143.094628656","-0.31","10","0","2","1","5","46.17","C7H13NO2","InChI=1S/C7H13NO2/c1-7(10)8-5-3-2-4-6-9/h6H,2-5H2,1H3,(H,8,10)","CMKXYMURJCKXEU-UHFFFAOYSA-N" +"378","CC(=O)NCCCCCC=O","[R1]CC(=O)NCCCCCC(=O)[R2]","157.213","157.11027872","0.05","11","0","2","1","6","46.17","C8H15NO2","InChI=1S/C8H15NO2/c1-8(11)9-6-4-2-3-5-7-10/h7H,2-6H2,1H3,(H,9,11)","LKNUIOZKLGQZEF-UHFFFAOYSA-N" +"379","CC(=O)NCCCCCCC=O","[R1]CC(=O)NCCCCCCC(=O)[R2]","171.24","171.125928784","0.59","12","0","2","1","7","46.17","C9H17NO2","InChI=1S/C9H17NO2/c1-9(12)10-7-5-3-2-4-6-8-11/h8H,2-7H2,1H3,(H,10,12)","UGBYBQRARHYUPP-UHFFFAOYSA-N" +"380","CC(=O)NCCCCCCCC=O","[R1]CC(=O)NCCCCCCCC(=O)[R2]","185.267","185.141578848","1.13","13","0","2","1","8","46.17","C10H19NO2","InChI=1S/C10H19NO2/c1-10(13)11-8-6-4-2-3-5-7-9-12/h9H,2-8H2,1H3,(H,11,13)","MCEDGEZMTOLISW-UHFFFAOYSA-N" +"381","CC1=CN(CCOCC=O)N=N1","[R1]CC1=CN(N=N1)CCOCC(=O)[R2]","169.184","169.085126592","-0.59","12","1","5","0","5","57.01","C7H11N3O2","InChI=1S/C7H11N3O2/c1-7-6-10(9-8-7)2-4-12-5-3-11/h3,6H,2,4-5H2,1H3","LTPBTBKYFLGBGS-UHFFFAOYSA-N" +"382","CC1=CN(CCOCCOCC=O)N=N1","[R1]CC1=CN(N=N1)CCOCCOCC(=O)[R2]","213.237","213.11134134","-0.74","15","1","6","0","8","66.24","C9H15N3O3","InChI=1S/C9H15N3O3/c1-9-8-12(11-10-9)2-4-14-6-7-15-5-3-13/h3,8H,2,4-7H2,1H3","QIHDIUBRPOAASD-UHFFFAOYSA-N" +"383","CC1=CN(CCOCCOCCOCC=O)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCC(=O)[R2]","257.29","257.137556088","-0.89","18","1","7","0","11","75.47","C11H19N3O4","InChI=1S/C11H19N3O4/c1-11-10-14(13-12-11)2-4-16-6-8-18-9-7-17-5-3-15/h3,10H,2,4-9H2,1H3","BROMBAVESWKBCM-UHFFFAOYSA-N" +"384","CC1=CN(CCOCCOCCOCCOCC=O)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCC(=O)[R2]","301.343","301.163770836","-1.04","21","1","8","0","14","84.7","C13H23N3O5","InChI=1S/C13H23N3O5/c1-13-12-16(15-14-13)2-4-18-6-8-20-10-11-21-9-7-19-5-3-17/h3,12H,2,4-11H2,1H3","IYNSOQCJNWTULH-UHFFFAOYSA-N" +"385","CCC1=CC=C(C)C=C1","[R1]CC1=CC=C(C=C1)CC[R2]","120.195","120.093900384","3.08","9","1","0","0","1","0","C9H12","InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3","JRLPEMVDPFPYPJ-UHFFFAOYSA-N" +"386","CCOC1=CC=C(C)C=C1","[R1]CC1=CC=C(C=C1)OCC[R2]","136.194","136.088815004","2.62","10","1","1","0","2","9.23","C9H12O","InChI=1S/C9H12O/c1-3-10-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3","WSWPHHNIHLTAHB-UHFFFAOYSA-N" +"387","CCCCCCNC(C)=O","[R1]CCCCCCNC(=O)C[R2]","143.23","143.131014164","1.87","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-4-5-6-7-9-8(2)10/h3-7H2,1-2H3,(H,9,10)","SYIOXNGUUYGIIF-UHFFFAOYSA-N" +"388","CCCC(=O)NCCCCO","[R1]CCCC(=O)NCCCCO[R2]","159.229","159.125928784","0.4","11","0","2","2","6","49.33","C8H17NO2","InChI=1S/C8H17NO2/c1-2-5-8(11)9-6-3-4-7-10/h10H,2-7H2,1H3,(H,9,11)","NLLUMRGWPIHEMT-UHFFFAOYSA-N" +"389","CC(=O)NCCOCCOCCC=O","[R1]C(=O)CCOCCOCCNC(=O)C[R2]","203.238","203.115758024","-1.32","14","0","4","1","9","64.63","C9H17NO4","InChI=1S/C9H17NO4/c1-9(12)10-3-6-14-8-7-13-5-2-4-11/h4H,2-3,5-8H2,1H3,(H,10,12)","QFBWCXMYMIWRBS-UHFFFAOYSA-N" +"390","O=CCCCCNC(=O)CCCC=O","[R1]C(=O)CCCC(=O)NCCCCC(=O)[R2]","199.25","199.120843404","-0.59","14","0","3","1","9","63.24","C10H17NO3","InChI=1S/C10H17NO3/c12-8-4-1-3-7-11-10(14)6-2-5-9-13/h8-9H,1-7H2,(H,11,14)","IQCMDZNBHIBZSX-UHFFFAOYSA-N" +"391","CC(=O)NCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCNC(=O)C[R2]","291.344","291.16818752","-1.62","20","0","6","1","15","83.09","C13H25NO6","InChI=1S/C13H25NO6/c1-13(16)14-3-6-18-8-10-20-12-11-19-9-7-17-5-2-4-15/h4H,2-3,5-12H2,1H3,(H,14,16)","ITOYTQVWBLQPSD-UHFFFAOYSA-N" +"392","CC(=O)NCCOCCOCCN","[R1]NCCOCCOCCNC(=O)C[R2]","190.243","190.131742436","-1.7","13","0","4","2","8","73.58","C8H18N2O3","InChI=1S/C8H18N2O3/c1-8(11)10-3-5-13-7-6-12-4-2-9/h2-7,9H2,1H3,(H,10,11)","MLKVGKULFLDWJW-UHFFFAOYSA-N" +"393","C#CCOCCOCCOCC","[R1]C#CCOCCOCCOCC[R2]","172.224","172.109944372","0.26","12","0","3","0","8","27.69","C9H16O3","InChI=1S/C9H16O3/c1-3-5-11-8-9-12-7-6-10-4-2/h1H,4-9H2,2H3","NIFIKPHRYNDRRF-UHFFFAOYSA-N" +"394","C#CCCCCCCCCCC","[R1]C#CCCCCCCCCCC[R2]","166.308","166.172150704","5.67","12","0","0","0","8","0","C12H22","InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h1H,4-12H2,2H3","ZVDBUOGYYYNMQI-UHFFFAOYSA-N" +"395","C#CCOCCOCCOCCO","[R1]C#CCOCCOCCOCCO[R2]","188.223","188.104858992","-0.79","13","0","4","1","9","47.92","C9H16O4","InChI=1S/C9H16O4/c1-2-4-11-6-8-13-9-7-12-5-3-10/h1,10H,3-9H2","CXJWUJYYDLYCCQ-UHFFFAOYSA-N" +"396","C#CCCCCCCCCCCO","[R1]C#CCCCCCCCCCCO[R2]","182.307","182.167065324","4.08","13","0","1","1","9","20.23","C12H22O","InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h1,13H,3-12H2","XNRAUTMOUDUPET-UHFFFAOYSA-N" +"397","C#CCOCCOCCOCCC=O","[R1]C#CCOCCOCCOCCC(=O)[R2]","200.234","200.104858992","-0.67","14","0","4","0","10","44.76","C10H16O4","InChI=1S/C10H16O4/c1-2-5-12-7-9-14-10-8-13-6-3-4-11/h1,4H,3,5-10H2","SYPOHBRJZXHGFH-UHFFFAOYSA-N" +"398","C#CCCCCCCCCCCC=O","[R1]C#CCCCCCCCCCCC(=O)[R2]","194.318","194.167065324","4.38","14","0","1","0","10","17.07","C13H22O","InChI=1S/C13H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h1,13H,3-12H2","ZEFRCWJAFLYMSB-UHFFFAOYSA-N" +"399","C#CCN1CCC2(CC1)CCN(C1=NC=CC=N1)CC2","[R1]C#CCN1CCC2(CC1)CCN(CC2)C3=NC=C(C=N3)[R2]","270.38","270.184446704","1.9","20","3","4","0","2","32.26","C16H22N4","InChI=1S/C16H22N4/c1-2-10-19-11-4-16(5-12-19)6-13-20(14-7-16)15-17-8-3-9-18-15/h1,3,8-9H,4-7,10-14H2","OESPBQYPZBPQTF-UHFFFAOYSA-N" +"400","COCCOCCOCCNC(=O)CON","[R1]=NOCC(=O)NCCOCCOCCOC[R2]","236.268","236.13722174","-1.77","16","0","6","2","11","92.04","C9H20N2O5","InChI=1S/C9H20N2O5/c1-13-4-5-15-7-6-14-3-2-11-9(12)8-16-10/h2-8,10H2,1H3,(H,11,12)","NQKDEZXAUUNANW-UHFFFAOYSA-N" +"401","COC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OC[R2]","178.191","178.07422756","1.75","13","1","3","1","4","50.69","C9H10N2O2","InChI=1S/C9H10N2O2/c1-13-9-4-2-8(3-5-9)6-10-11-7-12/h2-7H,1H3,(H,11,12)/b10-6+","BUMDTJVYJRVRIX-UXBLZVDNSA-N" +"402","CCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCC[R2]","206.245","206.105527688","2.64","15","1","3","1","6","50.69","C11H14N2O2","InChI=1S/C11H14N2O2/c1-2-7-15-11-5-3-10(4-6-11)8-12-13-9-14/h3-6,8-9H,2,7H2,1H3,(H,13,14)/b12-8+","DDZUHXZWWDNROQ-XYOKQWHBSA-N" +"403","CCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCC[R2]","220.272","220.121177752","3","16","1","3","1","7","50.69","C12H16N2O2","InChI=1S/C12H16N2O2/c1-2-3-8-16-12-6-4-11(5-7-12)9-13-14-10-15/h4-7,9-10H,2-3,8H2,1H3,(H,14,15)/b13-9+","QJOREBJFYYGLGD-UKTHLTGXSA-N" +"404","CCCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCC[R2]","234.299","234.136827816","3.54","17","1","3","1","8","50.69","C13H18N2O2","InChI=1S/C13H18N2O2/c1-2-3-4-9-17-13-7-5-12(6-8-13)10-14-15-11-16/h5-8,10-11H,2-4,9H2,1H3,(H,15,16)/b14-10+","HBPCKSDVQXWCJB-GXDHUFHOSA-N" +"405","CCCCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCCC[R2]","248.326","248.15247788","4.08","18","1","3","1","9","50.69","C14H20N2O2","InChI=1S/C14H20N2O2/c1-2-3-4-5-10-18-14-8-6-13(7-9-14)11-15-16-12-17/h6-9,11-12H,2-5,10H2,1H3,(H,16,17)/b15-11+","KDAOUWVFTUQSOM-RVDMUPIBSA-N" +"406","CCCCCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCCCC[R2]","262.353","262.168127944","4.62","19","1","3","1","10","50.69","C15H22N2O2","InChI=1S/C15H22N2O2/c1-2-3-4-5-6-11-19-15-9-7-14(8-10-15)12-16-17-13-18/h7-10,12-13H,2-6,11H2,1H3,(H,17,18)/b16-12+","OCZUZWSFEPFMNM-FOWTUZBSSA-N" +"407","COCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOC[R2]","222.244","222.100442308","1.6","16","1","4","1","7","59.92","C11H14N2O3","InChI=1S/C11H14N2O3/c1-15-6-7-16-11-4-2-10(3-5-11)8-12-13-9-14/h2-5,8-9H,6-7H2,1H3,(H,13,14)/b12-8+","WANQARQNRHYIGG-XYOKQWHBSA-N" +"408","COCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOC[R2]","266.297","266.126657056","1.45","19","1","5","1","10","69.15","C13H18N2O4","InChI=1S/C13H18N2O4/c1-17-6-7-18-8-9-19-13-4-2-12(3-5-13)10-14-15-11-16/h2-5,10-11H,6-9H2,1H3,(H,15,16)/b14-10+","FMQPRUKKTCBPEK-GXDHUFHOSA-N" +"409","COCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOC[R2]","310.35","310.152871804","1.3","22","1","6","1","13","78.38","C15H22N2O5","InChI=1S/C15H22N2O5/c1-19-6-7-20-8-9-21-10-11-22-15-4-2-14(3-5-15)12-16-17-13-18/h2-5,12-13H,6-11H2,1H3,(H,17,18)/b16-12+","VJVIQOAIZCSWDV-FOWTUZBSSA-N" +"410","COCCOCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOC[R2]","354.403","354.179086552","1.16","25","1","7","1","16","87.61","C17H26N2O6","InChI=1S/C17H26N2O6/c1-21-6-7-22-8-9-23-10-11-24-12-13-25-17-4-2-16(3-5-17)14-18-19-15-20/h2-5,14-15H,6-13H2,1H3,(H,19,20)/b18-14+","BCEMPQXHJBHMKK-NBVRZTHBSA-N" +"411","COCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOC[R2]","398.456","398.2053013","1.01","28","1","8","1","19","96.84","C19H30N2O7","InChI=1S/C19H30N2O7/c1-23-6-7-24-8-9-25-10-11-26-12-13-27-14-15-28-19-4-2-18(3-5-19)16-20-21-17-22/h2-5,16-17H,6-15H2,1H3,(H,21,22)/b20-16+","ADBUPJVGDAVGTN-CAPFRKAQSA-N" +"412","COCCOCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOC[R2]","442.509","442.231516048","0.86","31","1","9","1","22","106.07","C21H34N2O8","InChI=1S/C21H34N2O8/c1-25-6-7-26-8-9-27-10-11-28-12-13-29-14-15-30-16-17-31-21-4-2-20(3-5-21)18-22-23-19-24/h2-5,18-19H,6-17H2,1H3,(H,23,24)/b22-18+","PGFFJCINGISICS-RELWKKBWSA-N" +"413","C#CCNC(=O)COC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCC#C[R2]","259.265","259.095691276","1.21","19","1","4","2","7","79.79","C13H13N3O3","InChI=1S/C13H13N3O3/c1-2-7-14-13(18)9-19-12-5-3-11(4-6-12)8-15-16-10-17/h1,3-6,8,10H,7,9H2,(H,14,18)(H,16,17)/b15-8+","GAFQWLJNNYFHQQ-OVCLIPMQSA-N" +"414","C#CCNC(=O)CCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCC(=O)NCC#C[R2]","287.319","287.126991404","1.47","21","1","4","2","9","79.79","C15H17N3O3","InChI=1S/C15H17N3O3/c1-2-9-16-15(20)4-3-10-21-14-7-5-13(6-8-14)11-17-18-12-19/h1,5-8,11-12H,3-4,9-10H2,(H,16,20)(H,18,19)/b17-11+","KKKLEMASLHHQPZ-GZTJUZNOSA-N" +"415","C#CCNC(=O)CCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCC(=O)NCC#C[R2]","301.346","301.142641468","1.82","22","1","4","2","10","79.79","C16H19N3O3","InChI=1S/C16H19N3O3/c1-2-10-17-16(21)5-3-4-11-22-15-8-6-14(7-9-15)12-18-19-13-20/h1,6-9,12-13H,3-5,10-11H2,(H,17,21)(H,19,20)/b18-12+","YHKQAGDXSKKCLI-LDADJPATSA-N" +"416","C#CCNC(=O)CCCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCCC(=O)NCC#C[R2]","315.373","315.158291532","2.18","23","1","4","2","11","79.79","C17H21N3O3","InChI=1S/C17H21N3O3/c1-2-11-18-17(22)6-4-3-5-12-23-16-9-7-15(8-10-16)13-19-20-14-21/h1,7-10,13-14H,3-6,11-12H2,(H,18,22)(H,20,21)/b19-13+","SZOXJFMKFJKTCM-CPNJWEJPSA-N" +"417","C#CCNC(=O)CCCCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCCCC(=O)NCC#C[R2]","329.4","329.173941596","2.72","24","1","4","2","12","79.79","C18H23N3O3","InChI=1S/C18H23N3O3/c1-2-12-19-18(23)7-5-3-4-6-13-24-17-10-8-16(9-11-17)14-20-21-15-22/h1,8-11,14-15H,3-7,12-13H2,(H,19,23)(H,21,22)/b20-14+","WZYZJSCZZKFJQK-XSFVSMFZSA-N" +"418","C#CCNC(=O)CCCCCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCCCCC(=O)NCC#C[R2]","343.427","343.18959166","3.26","25","1","4","2","13","79.79","C19H25N3O3","InChI=1S/C19H25N3O3/c1-2-13-20-19(24)8-6-4-3-5-7-14-25-18-11-9-17(10-12-18)15-21-22-16-23/h1,9-12,15-16H,3-8,13-14H2,(H,20,24)(H,22,23)/b21-15+","OXSFPFIZYKCSHT-RCCKNPSSSA-N" +"419","C#CCNC(=O)COCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCC(=O)NCC#C[R2]","303.318","303.121906024","1.06","22","1","5","2","10","89.02","C15H17N3O4","InChI=1S/C15H17N3O4/c1-2-7-16-15(20)11-21-8-9-22-14-5-3-13(4-6-14)10-17-18-12-19/h1,3-6,10,12H,7-9,11H2,(H,16,20)(H,18,19)/b17-10+","FNJIVVPTPZXBJN-LICLKQGHSA-N" +"420","C#CCNC(=O)COCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCC(=O)NCC#C[R2]","347.371","347.148120772","0.91","25","1","6","2","13","98.25","C17H21N3O5","InChI=1S/C17H21N3O5/c1-2-7-18-17(22)13-24-9-8-23-10-11-25-16-5-3-15(4-6-16)12-19-20-14-21/h1,3-6,12,14H,7-11,13H2,(H,18,22)(H,20,21)/b19-12+","CTYKIWOGVVKSIP-XDHOZWIPSA-N" +"421","C#CCNC(=O)COCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCC(=O)NCC#C[R2]","391.424","391.17433552","0.76","28","1","7","2","16","107.48","C19H25N3O6","InChI=1S/C19H25N3O6/c1-2-7-20-19(24)15-27-11-10-25-8-9-26-12-13-28-18-5-3-17(4-6-18)14-21-22-16-23/h1,3-6,14,16H,7-13,15H2,(H,20,24)(H,22,23)/b21-14+","OPDCBWXZBZLRBM-KGENOOAVSA-N" +"422","C#CCNC(=O)COCCOCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCC(=O)NCC#C[R2]","435.477","435.200550268","0.62","31","1","8","2","19","116.71","C21H29N3O7","InChI=1S/C21H29N3O7/c1-2-7-22-21(26)17-30-13-12-28-9-8-27-10-11-29-14-15-31-20-5-3-19(4-6-20)16-23-24-18-25/h1,3-6,16,18H,7-15,17H2,(H,22,26)(H,24,25)/b23-16+","GRQBTEUFCXRUNR-XQNSMLJCSA-N" +"423","C#CCNC(=O)COCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCC(=O)NCC#C[R2]","479.53","479.226765016","0.47","34","1","9","2","22","125.94","C23H33N3O8","InChI=1S/C23H33N3O8/c1-2-7-24-23(28)19-33-15-14-31-11-10-29-8-9-30-12-13-32-16-17-34-22-5-3-21(4-6-22)18-25-26-20-27/h1,3-6,18,20H,7-17,19H2,(H,24,28)(H,26,27)/b25-18+","RHXYDIXBWDSPPO-XIEYBQDHSA-N" +"424","C#CCNC(=O)COCCOCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCC(=O)NCC#C[R2]","523.583","523.252979764","0.32","37","1","10","2","25","135.17","C25H37N3O9","InChI=1S/C25H37N3O9/c1-2-7-26-25(30)21-36-17-16-34-13-12-32-9-8-31-10-11-33-14-15-35-18-19-37-24-5-3-23(4-6-24)20-27-28-22-29/h1,3-6,20,22H,7-19,21H2,(H,26,30)(H,28,29)/b27-20+","RKWZEGMUMOWRTL-NHFJDJAPSA-N" +"425","COC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OC[R2]","150.181","150.07931294","1.29","11","1","3","1","2","47.61","C8H10N2O","InChI=1S/C8H10N2O/c1-11-8-4-2-7(3-5-8)6-10-9/h2-6H,9H2,1H3/b10-6+","YGPAJUBACUQPDB-UXBLZVDNSA-N" +"426","CCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCC[R2]","178.235","178.110613068","2.18","13","1","3","1","4","47.61","C10H14N2O","InChI=1S/C10H14N2O/c1-2-7-13-10-5-3-9(4-6-10)8-12-11/h3-6,8H,2,7,11H2,1H3/b12-8+","OXYFCXREAYFPDZ-XYOKQWHBSA-N" +"427","CCCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCCC[R2]","192.262","192.126263132","2.54","14","1","3","1","5","47.61","C11H16N2O","InChI=1S/C11H16N2O/c1-2-3-8-14-11-6-4-10(5-7-11)9-13-12/h4-7,9H,2-3,8,12H2,1H3/b13-9+","MFWGQLZQFZJLJT-UKTHLTGXSA-N" +"428","CCCCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCCCC[R2]","206.289","206.141913196","3.08","15","1","3","1","6","47.61","C12H18N2O","InChI=1S/C12H18N2O/c1-2-3-4-9-15-12-7-5-11(6-8-12)10-14-13/h5-8,10H,2-4,9,13H2,1H3/b14-10+","OTPACXZHXCCNAU-GXDHUFHOSA-N" +"429","CCCCCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCCCCC[R2]","220.316","220.15756326","3.62","16","1","3","1","7","47.61","C13H20N2O","InChI=1S/C13H20N2O/c1-2-3-4-5-10-16-13-8-6-12(7-9-13)11-15-14/h6-9,11H,2-5,10,14H2,1H3/b15-11+","PULLXMCFWFSODK-RVDMUPIBSA-N" +"430","CCCCCCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCCCCCC[R2]","234.343","234.173213324","4.16","17","1","3","1","8","47.61","C14H22N2O","InChI=1S/C14H22N2O/c1-2-3-4-5-6-11-17-14-9-7-13(8-10-14)12-16-15/h7-10,12H,2-6,11,15H2,1H3/b16-12+","DPZIXPPVZMYWGQ-FOWTUZBSSA-N" +"431","COCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCOC[R2]","194.234","194.105527688","1.14","14","1","4","1","5","56.84","C10H14N2O2","InChI=1S/C10H14N2O2/c1-13-6-7-14-10-4-2-9(3-5-10)8-12-11/h2-5,8H,6-7,11H2,1H3/b12-8+","LUDQJGRVDULCNY-XYOKQWHBSA-N" +"432","COCCOCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCOCCOC[R2]","238.287","238.131742436","0.99","17","1","5","1","8","66.07","C12H18N2O3","InChI=1S/C12H18N2O3/c1-15-6-7-16-8-9-17-12-4-2-11(3-5-12)10-14-13/h2-5,10H,6-9,13H2,1H3/b14-10+","ODGUMAOJSGSGLV-GXDHUFHOSA-N" +"433","COCCOCCOCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCOCCOCCOC[R2]","282.34","282.157957184","0.84","20","1","6","1","11","75.3","C14H22N2O4","InChI=1S/C14H22N2O4/c1-17-6-7-18-8-9-19-10-11-20-14-4-2-13(3-5-14)12-16-15/h2-5,12H,6-11,15H2,1H3/b16-12+","XDVVVPJBIVJSHY-FOWTUZBSSA-N" +"434","COCCOCCOCCOCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOC[R2]","326.393","326.184171932","0.7","23","1","7","1","14","84.53","C16H26N2O5","InChI=1S/C16H26N2O5/c1-19-6-7-20-8-9-21-10-11-22-12-13-23-16-4-2-15(3-5-16)14-18-17/h2-5,14H,6-13,17H2,1H3/b18-14+","JLHHDMPTKJQBKK-NBVRZTHBSA-N" +"435","COCCOCCOCCOCCOCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOC[R2]","370.446","370.21038668","0.55","26","1","8","1","17","93.76","C18H30N2O6","InChI=1S/C18H30N2O6/c1-21-6-7-22-8-9-23-10-11-24-12-13-25-14-15-26-18-4-2-17(3-5-18)16-20-19/h2-5,16H,6-15,19H2,1H3/b20-16+","TXHJCKIISNHBJE-CAPFRKAQSA-N" +"436","COCCOCCOCCOCCOCCOCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOC[R2]","414.499","414.236601428","0.4","29","1","9","1","20","102.99","C20H34N2O7","InChI=1S/C20H34N2O7/c1-23-6-7-24-8-9-25-10-11-26-12-13-27-14-15-28-16-17-29-20-4-2-19(3-5-20)18-22-21/h2-5,18H,6-17,21H2,1H3/b22-18+","FCIFBZLVTZMJGJ-RELWKKBWSA-N" +"437","CCCOC1=CC=C(CCNC=O)C=C1","[R1]C(=O)NCCC1=CC=C(C=C1)OCCC[R2]","207.273","207.125928784","2.96","15","1","2","1","7","38.33","C12H17NO2","InChI=1S/C12H17NO2/c1-2-9-15-12-5-3-11(4-6-12)7-8-13-10-14/h3-6,10H,2,7-9H2,1H3,(H,13,14)","VGYCUVHCRSKUCP-UHFFFAOYSA-N" +"438","CCCCOC1=CC=C(CCNC=O)C=C1","[R1]C(=O)NCCC1=CC=C(C=C1)OCCCC[R2]","221.3","221.141578848","3.32","16","1","2","1","8","38.33","C13H19NO2","InChI=1S/C13H19NO2/c1-2-3-10-16-13-6-4-12(5-7-13)8-9-14-11-15/h4-7,11H,2-3,8-10H2,1H3,(H,14,15)","RXIJOEWSBXIZIM-UHFFFAOYSA-N" +"439","CCCCCOC1=CC=C(CCNC=O)C=C1","[R1]C(=O)NCCC1=CC=C(C=C1)OCCCCC[R2]","235.327","235.157228912","3.86","17","1","2","1","9","38.33","C14H21NO2","InChI=1S/C14H21NO2/c1-2-3-4-11-17-14-7-5-13(6-8-14)9-10-15-12-16/h5-8,12H,2-4,9-11H2,1H3,(H,15,16)","WFJXHPFHAUFGOO-UHFFFAOYSA-N" +"440","CCNC(=O)COCCOCCOCC","[R1]CCOCCOCCOCC(=O)NCC[R2]","219.281","219.147058152","-0.14","15","0","4","1","10","56.79","C10H21NO4","InChI=1S/C10H21NO4/c1-3-11-10(12)9-15-8-7-14-6-5-13-4-2/h3-9H2,1-2H3,(H,11,12)","SNIYVBISNQQNQP-UHFFFAOYSA-N" +"441","CCCCCCOCCOCCOC","[R1]CCCCCCOCCOCCOC[R2]","204.31","204.172544628","2.12","14","0","3","0","11","27.69","C11H24O3","InChI=1S/C11H24O3/c1-3-4-5-6-7-13-10-11-14-9-8-12-2/h3-11H2,1-2H3","SLXZPRDVXSNULE-UHFFFAOYSA-N" +"442","CCCCCCOCCOCCOCCOC","[R1]CCCCCCOCCOCCOCCOC[R2]","248.363","248.198759376","1.97","17","0","4","0","14","36.92","C13H28O4","InChI=1S/C13H28O4/c1-3-4-5-6-7-15-10-11-17-13-12-16-9-8-14-2/h3-13H2,1-2H3","WECDVJWNQLMVAZ-UHFFFAOYSA-N" +"443","CCCCCCOCCCCCCOC","[R1]CCCCCCOCCCCCCOC[R2]","216.365","216.208930136","3.69","15","0","2","0","12","18.46","C13H28O2","InChI=1S/C13H28O2/c1-3-4-5-9-12-15-13-10-7-6-8-11-14-2/h3-13H2,1-2H3","GICBTTLLBOJUPJ-UHFFFAOYSA-N" +"444","CCOC1=CC=C(OC)C=C1","[R1]CCOC1=CC=C(C=C1)OC[R2]","152.193","152.083729624","2.23","11","1","2","0","3","18.46","C9H12O2","InChI=1S/C9H12O2/c1-3-11-9-6-4-8(10-2)5-7-9/h4-7H,3H2,1-2H3","FTFNFGIOGXKJSP-UHFFFAOYSA-N" +"445","CCNC=O","[R1]C(=O)NCC[R2]","73.095","73.052763844","0.51","5","0","1","1","2","29.1","C3H7NO","InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5)","KERBAAIBDHEFDD-UHFFFAOYSA-N" +"446","CCCNC=O","[R1]C(=O)NCCC[R2]","87.122","87.068413908","1.04","6","0","1","1","3","29.1","C4H9NO","InChI=1S/C4H9NO/c1-2-3-5-4-6/h4H,2-3H2,1H3,(H,5,6)","SUUDTPGCUKBECW-UHFFFAOYSA-N" +"447","CCCCNC=O","[R1]C(=O)NCCCC[R2]","101.149","101.084063972","1.39","7","0","1","1","4","29.1","C5H11NO","InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)","QQGNLKJAIVSNCO-UHFFFAOYSA-N" +"448","CCOCCOCCNC(=O)CCN","[R1]NCCC(=O)NCCOCCOCC[R2]","204.27","204.1473925","-1.39","14","0","4","2","9","73.58","C9H20N2O3","InChI=1S/C9H20N2O3/c1-2-13-7-8-14-6-5-11-9(12)3-4-10/h2-8,10H2,1H3,(H,11,12)","AMHKPKUSSYLBPW-UHFFFAOYSA-N" +"449","CCOCCOCCOCCOCCNC(=O)CCN","[R1]NCCC(=O)NCCOCCOCCOCCOCC[R2]","292.376","292.199821996","-1.69","20","0","6","2","15","92.04","C13H28N2O5","InChI=1S/C13H28N2O5/c1-2-17-7-8-19-11-12-20-10-9-18-6-5-15-13(16)3-4-14/h2-12,14H2,1H3,(H,15,16)","IGWZYCHVGYXPSZ-UHFFFAOYSA-N" +"450","NCCCC1=CN(COCCOCCOCCC=O)N=N1","[R1]NCCCC1=CN(N=N1)COCCOCCOCCC(=O)[R2]","300.359","300.179755248","-1.58","21","1","8","1","14","101.49","C13H24N4O4","InChI=1S/C13H24N4O4/c14-4-1-3-13-11-17(16-15-13)12-21-10-9-20-8-7-19-6-2-5-18/h5,11H,1-4,6-10,12,14H2","ZIHXQJDNOBPNNV-UHFFFAOYSA-N" +"451","NCCOCCOCCOCCC1=CN(COCCOCCOCCC=O)N=N1","[R1]NCCOCCOCCOCCC1=CN(N=N1)COCCOCCOCCC(=O)[R2]","418.491","418.242749428","-2.38","29","1","11","1","22","129.18","C18H34N4O7","InChI=1S/C18H34N4O7/c19-3-7-26-10-13-27-12-9-25-6-2-18-16-22(21-20-18)17-29-15-14-28-11-8-24-5-1-4-23/h4,16H,1-3,5-15,17,19H2","KQVVWIORIYTOAJ-UHFFFAOYSA-N" +"452","NCCOCCOCCOCCO","[R1]NCCOCCOCCOCCO[R2]","193.243","193.131408088","-1.84","13","0","5","2","10","73.94","C8H19NO4","InChI=1S/C8H19NO4/c9-1-3-11-5-7-13-8-6-12-4-2-10/h10H,1-9H2","ANOJXMUSDYSKET-UHFFFAOYSA-N" +"453","NCCOCCOCCOCCOCCO","[R1]NCCOCCOCCOCCOCCO[R2]","237.296","237.157622836","-1.99","16","0","6","2","13","83.17","C10H23NO5","InChI=1S/C10H23NO5/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h12H,1-11H2","DEOUHEFHTMMUCM-UHFFFAOYSA-N" +"454","NCCOCCOCCOCCOCCOCCO","[R1]NCCOCCOCCOCCOCCOCCO[R2]","281.349","281.183837584","-2.14","19","0","7","2","16","92.4","C12H27NO6","InChI=1S/C12H27NO6/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h14H,1-13H2","ICUIZKMGHRMMDZ-UHFFFAOYSA-N" +"455","CCOCCOCCOCCN","[R1]NCCOCCOCCOCC[R2]","177.244","177.136493468","-0.79","12","0","4","1","9","53.71","C8H19NO3","InChI=1S/C8H19NO3/c1-2-10-5-6-12-8-7-11-4-3-9/h2-9H2,1H3","WWJVRDMJNJTOBL-UHFFFAOYSA-N" +"456","CCCCCCCCCCCCN","[R1]NCCCCCCCCCCCC[R2]","185.355","185.214349864","4.87","13","0","1","1","10","26.02","C12H27N","InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3","JRBPAEWTRLWTQC-UHFFFAOYSA-N" +"457","CCCN(C)CCCN","[R1]NCCCN(C)CCC[R2]","130.235","130.146998576","0.57","9","0","2","1","5","29.26","C7H18N2","InChI=1S/C7H18N2/c1-3-6-9(2)7-4-5-8/h3-8H2,1-2H3","SMGLLZNMFIPPIT-UHFFFAOYSA-N" +"458","CCN1CCN(CCN)CC1","[R1]NCCN1CCN(CC1)CC[R2]","157.261","157.157897608","-0.5","11","1","3","1","3","32.5","C8H19N3","InChI=1S/C8H19N3/c1-2-10-5-7-11(4-3-9)8-6-10/h2-9H2,1H3","SHUQIGHJQMJUHB-UHFFFAOYSA-N" +"459","CCCN1CCN(CCCN)CC1","[R1]NCCCN1CCN(CC1)CCC[R2]","185.315","185.189197736","0.39","13","1","3","1","5","32.5","C10H23N3","InChI=1S/C10H23N3/c1-2-5-12-7-9-13(10-8-12)6-3-4-11/h2-11H2,1H3","DJOXCABHIQUIJR-UHFFFAOYSA-N" +"460","CCCCN1CCN(CCCCN)CC1","[R1]NCCCCN1CCN(CC1)CCCC[R2]","213.369","213.220497864","1.1","15","1","3","1","7","32.5","C12H27N3","InChI=1S/C12H27N3/c1-2-3-7-14-9-11-15(12-10-14)8-5-4-6-13/h2-13H2,1H3","FTOWGLPSVKBMII-UHFFFAOYSA-N" +"461","CCOCCN1CCN(CCOCCN)CC1","[R1]NCCOCCN1CCN(CC1)CCOCC[R2]","245.367","245.210327104","-0.79","17","1","5","1","9","50.96","C12H27N3O2","InChI=1S/C12H27N3O2/c1-2-16-11-8-14-4-6-15(7-5-14)9-12-17-10-3-13/h2-13H2,1H3","DSSQVCBOGPFZBU-UHFFFAOYSA-N" +"462","C","[R1]C[R2]","16.043","16.031300128","0.65","1","0","0","0","0","0","CH4","InChI=1S/CH4/h1H4","VNWKTOKETHGBQD-UHFFFAOYSA-N" +"463","COCCO","[R1]OCCOC[R2]","76.095","76.052429496","-0.61","5","0","2","1","2","29.46","C3H8O2","InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","XNWFRZJHXBZDAG-UHFFFAOYSA-N" +"464","CCNC(=O)COCCOCCOC","[R1]CCNC(=O)COCCOCCOC[R2]","205.254","205.131408088","-0.5","14","0","4","1","9","56.79","C9H19NO4","InChI=1S/C9H19NO4/c1-3-10-9(11)8-14-7-6-13-5-4-12-2/h3-8H2,1-2H3,(H,10,11)","KOZUMTCLSXRRSF-UHFFFAOYSA-N" +"465","CCNC(=O)COCCOCCOCCOC","[R1]CCNC(=O)COCCOCCOCCOC[R2]","249.307","249.157622836","-0.65","17","0","5","1","12","66.02","C11H23NO5","InChI=1S/C11H23NO5/c1-3-12-11(13)10-17-9-8-16-7-6-15-5-4-14-2/h3-10H2,1-2H3,(H,12,13)","GPYHKDJMEODULP-UHFFFAOYSA-N" +"466","CCNC(=O)COCCOCCOCCOCCOC","[R1]CCNC(=O)COCCOCCOCCOCCOC[R2]","293.36","293.183837584","-0.8","20","0","6","1","15","75.25","C13H27NO6","InChI=1S/C13H27NO6/c1-3-14-13(15)12-20-11-10-19-9-8-18-7-6-17-5-4-16-2/h3-12H2,1-2H3,(H,14,15)","LGHRRVYRCMBQFR-UHFFFAOYSA-N" +"467","CCNC(=O)COCCOCCOCCOCCOCCOC","[R1]CCNC(=O)COCCOCCOCCOCCOCCOC[R2]","337.413","337.210052332","-0.95","23","0","7","1","18","84.48","C15H31NO7","InChI=1S/C15H31NO7/c1-3-16-15(17)14-23-13-12-22-11-10-21-9-8-20-7-6-19-5-4-18-2/h3-14H2,1-2H3,(H,16,17)","DXJUBWSTMHZRES-UHFFFAOYSA-N" +"468","CCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOC","[R1]CCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOC[R2]","469.572","469.288696576","-1.39","32","0","10","1","27","112.17","C21H43NO10","InChI=1S/C21H43NO10/c1-3-22-21(23)20-32-19-18-31-17-16-30-15-14-29-13-12-28-11-10-27-9-8-26-7-6-25-5-4-24-2/h3-20H2,1-2H3,(H,22,23)","VHOVKYPYCOBJOC-UHFFFAOYSA-N" +"469","CCNC(=O)COCCCCCCOC","[R1]CCNC(=O)COCCCCCCOC[R2]","217.309","217.167793596","1.07","15","0","3","1","10","47.56","C11H23NO3","InChI=1S/C11H23NO3/c1-3-12-11(13)10-15-9-7-5-4-6-8-14-2/h3-10H2,1-2H3,(H,12,13)","KYNRZXOWMLTXAP-UHFFFAOYSA-N" +"470","CCNC(=O)COCCCCCOCCOCCCCCOC","[R1]CCNC(=O)COCCCCCOCCOCCCCCOC[R2]","333.469","333.25152322","1.49","23","0","5","1","18","66.02","C17H35NO5","InChI=1S/C17H35NO5/c1-3-18-17(19)16-23-13-9-5-8-12-22-15-14-21-11-7-4-6-10-20-2/h3-16H2,1-2H3,(H,18,19)","MVYNEDGDADJOKN-UHFFFAOYSA-N" +"471","CCNC(=O)COCCOCCOCC","[R1]CCNC(=O)COCCOCCOCC[R2]","219.281","219.147058152","-0.14","15","0","4","1","10","56.79","C10H21NO4","InChI=1S/C10H21NO4/c1-3-11-10(12)9-15-8-7-14-6-5-13-4-2/h3-9H2,1-2H3,(H,11,12)","SNIYVBISNQQNQP-UHFFFAOYSA-N" +"472","CCNC(=O)COCCOCCOCCOCCOCC","[R1]CCNC(=O)COCCOCCOCCOCCOCC[R2]","307.387","307.199487648","-0.43","21","0","6","1","16","75.25","C14H29NO6","InChI=1S/C14H29NO6/c1-3-15-14(16)13-21-12-11-20-10-9-19-8-7-18-6-5-17-4-2/h3-13H2,1-2H3,(H,15,16)","ZZGOPRXTBIHCQJ-UHFFFAOYSA-N" +"473","CCCCC(=O)NCC","[R1]CCNC(=O)CCCC[R2]","129.203","129.1153641","1.28","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-5-6-7(9)8-4-2/h3-6H2,1-2H3,(H,8,9)","ZOQTYYYRQHZQAR-UHFFFAOYSA-N" +"474","CCOCCOCCN1C=C(COCC)N=N1","[R1]CCOCC1=CN(N=N1)CCOCCOCC[R2]","243.307","243.158291532","-0.25","17","1","6","0","10","58.4","C11H21N3O3","InChI=1S/C11H21N3O3/c1-3-15-7-8-17-6-5-14-9-11(12-13-14)10-16-4-2/h9H,3-8,10H2,1-2H3","QOLOWJNCZRRAHU-UHFFFAOYSA-N" +"475","CCOCCOCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCOCCOCC[R2]","255.318","255.158291532","-0.22","18","1","6","0","11","66.24","C12H21N3O3","InChI=1S/C12H21N3O3/c1-2-17-9-10-18-8-6-15-11-12(13-14-15)5-3-4-7-16/h7,11H,2-6,8-10H2,1H3","ITZCDTIFEKCUFV-UHFFFAOYSA-N" +"476","CCOCCOCCOCCO","[R1]CCOCCOCCOCCO[R2]","178.228","178.120509056","-0.53","12","0","4","1","9","47.92","C8H18O4","InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3","WFSMVVDJSNMRAR-UHFFFAOYSA-N" +"477","CCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]CCN1CCN(CC1)C2=NC=C(C=N2)C(=O)[R2]","220.276","220.132411132","0.3","16","2","5","0","3","49.33","C11H16N4O","InChI=1S/C11H16N4O/c1-2-14-3-5-15(6-4-14)11-12-7-10(9-16)8-13-11/h7-9H,2-6H2,1H3","GNGGNAVEVANVSB-UHFFFAOYSA-N" +"478","CCCN1CCN(C2=CN=C(C=O)C=N2)CC1","[R1]CCCN1CCN(CC1)C2=NC=C(N=C2)C(=O)[R2]","234.303","234.148061196","0.74","17","2","5","0","4","49.33","C12H18N4O","InChI=1S/C12H18N4O/c1-2-3-15-4-6-16(7-5-15)12-9-13-11(10-17)8-14-12/h8-10H,2-7H2,1H3","YYDOCAUSPSENMY-UHFFFAOYSA-N" +"479","CCOCCOCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCOCCOCC[R2]","322.398","322.1991533","-0.86","22","0","7","0","19","72.45","C15H30O7","InChI=1S/C15H30O7/c1-2-17-6-7-19-10-11-21-14-15-22-13-12-20-9-8-18-5-3-4-16/h4H,2-3,5-15H2,1H3","YAMDEEMOVZPPRF-UHFFFAOYSA-N" +"480","CCOCCOCCOCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCOCCOCCOCC[R2]","366.451","366.225368048","-1.01","25","0","8","0","22","81.68","C17H34O8","InChI=1S/C17H34O8/c1-2-19-6-7-21-10-11-23-14-15-25-17-16-24-13-12-22-9-8-20-5-3-4-18/h4H,2-3,5-17H2,1H3","BOJVKVNRZUHKQQ-UHFFFAOYSA-N" +"481","CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","454.557","454.277797544","-1.3","31","0","10","0","28","100.14","C21H42O10","InChI=1S/C21H42O10/c1-2-23-6-7-25-10-11-27-14-15-29-18-19-31-21-20-30-17-16-28-13-12-26-9-8-24-5-3-4-22/h4H,2-3,5-21H2,1H3","GFMWTQARKWSFOE-UHFFFAOYSA-N" +"482","O=CCCOCCOCCC(=O)NCCCO","[R1]C(=O)CCOCCOCCC(=O)NCCCO[R2]","247.291","247.141972772","-1.71","17","0","5","2","12","84.86","C11H21NO5","InChI=1S/C11H21NO5/c13-5-1-4-12-11(15)3-8-17-10-9-16-7-2-6-14/h6,13H,1-5,7-10H2,(H,12,15)","FHHWBMOQOXPJTQ-UHFFFAOYSA-N" +"483","O=CCCOCCOCCOCCC(=O)NCCCO","[R1]C(=O)CCOCCOCCOCCC(=O)NCCCO[R2]","291.344","291.16818752","-1.86","20","0","6","2","15","94.09","C13H25NO6","InChI=1S/C13H25NO6/c15-5-1-4-14-13(17)3-8-19-10-12-20-11-9-18-7-2-6-16/h6,15H,1-5,7-12H2,(H,14,17)","BPHLQRMSGMPZBJ-UHFFFAOYSA-N" +"484","O=CCCOCCOCCOCCOCCOCCC(=O)NCCCO","[R1]C(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCO[R2]","379.45","379.220617016","-2.16","26","0","8","2","21","112.55","C17H33NO8","InChI=1S/C17H33NO8/c19-5-1-4-18-17(21)3-8-23-10-12-25-14-16-26-15-13-24-11-9-22-7-2-6-20/h6,19H,1-5,7-16H2,(H,18,21)","XQFFPESYTIAUBO-UHFFFAOYSA-N" +"485","O=CCCOCCOCCOCCC(=O)NCCO","[R1]C(=O)CCOCCOCCOCCC(=O)NCCO[R2]","277.317","277.152537456","-2.22","19","0","6","2","14","94.09","C12H23NO6","InChI=1S/C12H23NO6/c14-4-1-6-17-8-10-19-11-9-18-7-2-12(16)13-3-5-15/h4,15H,1-3,5-11H2,(H,13,16)","IUYGDSIFHWLZOJ-UHFFFAOYSA-N" +"486","O=CCCOCCOCCOCCOCCOCCOCCC(=O)NCCO","[R1]C(=O)CCOCCOCCOCCOCCOCCOCCC(=O)NCCO[R2]","409.476","409.2311817","-2.66","28","0","9","2","23","121.78","C18H35NO9","InChI=1S/C18H35NO9/c20-4-1-6-23-8-10-25-12-14-27-16-17-28-15-13-26-11-9-24-7-2-18(22)19-3-5-21/h4,21H,1-3,5-17H2,(H,19,22)","URXUTUCXMCFYQP-UHFFFAOYSA-N" +"487","O=CCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO","[R1]C(=O)CCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[R2]","423.503","423.246831764","-2.3","29","0","9","2","24","121.78","C19H37NO9","InChI=1S/C19H37NO9/c21-5-1-4-20-19(23)3-8-25-10-12-27-14-16-29-18-17-28-15-13-26-11-9-24-7-2-6-22/h6,21H,1-5,7-18H2,(H,20,23)","VOWVHARCXATYBQ-UHFFFAOYSA-N" +"488","O=CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO","[R1]C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[R2]","555.662","555.325476008","-2.75","38","0","12","2","33","149.47","C25H49NO12","InChI=1S/C25H49NO12/c27-5-1-4-26-25(29)3-8-31-10-12-33-14-16-35-18-20-37-22-24-38-23-21-36-19-17-34-15-13-32-11-9-30-7-2-6-28/h6,27H,1-5,7-24H2,(H,26,29)","XILVHWQJUGZJDA-UHFFFAOYSA-N" +"489","O=CCCOCCOCCOCCOCCOCCN1C=C(CO)N=N1","[R1]C(=O)CCOCCOCCOCCOCCOCCN1C=C(N=N1)CO[R2]","375.422","375.200550268","-2.53","26","1","10","1","19","114.16","C16H29N3O7","InChI=1S/C16H29N3O7/c20-3-1-4-22-6-8-24-10-12-26-13-11-25-9-7-23-5-2-19-14-16(15-21)17-18-19/h3,14,21H,1-2,4-13,15H2","FSOCHXPSNNQMBS-UHFFFAOYSA-N" +"490","COCCOCCOCCOC","[R1]COCCOCCOCCOC[R2]","178.228","178.120509056","-0.36","12","0","4","0","9","36.92","C8H18O4","InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3","YFNKIDBQEZZDLK-UHFFFAOYSA-N" +"491","COCCOCCOCCOCCOC","[R1]COCCOCCOCCOCCOC[R2]","222.281","222.146723804","-0.51","15","0","5","0","12","46.15","C10H22O5","InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3","ZUHZGEOKBKGPSW-UHFFFAOYSA-N" +"492","COCCOCCOCCOCCOCCOC","[R1]COCCOCCOCCOCCOCCOC[R2]","266.334","266.172938552","-0.66","18","0","6","0","15","55.38","C12H26O6","InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3","DMDPGPKXQDIQQG-UHFFFAOYSA-N" +"493","CC(=O)NCCOCCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCOCCNC(=O)C[R2]","388.465","388.232184744","-1.4","27","1","9","1","18","105.96","C17H32N4O6","InChI=1S/C17H32N4O6/c1-16-15-21(20-19-16)4-6-24-8-10-26-12-14-27-13-11-25-9-7-23-5-3-18-17(2)22/h15H,3-14H2,1-2H3,(H,18,22)","UUBGNOYJKQHNOQ-UHFFFAOYSA-N" +"494","CCCCC1=CN(CCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCC[R2]","197.282","197.152812228","1.57","14","1","4","0","7","39.94","C10H19N3O","InChI=1S/C10H19N3O/c1-3-5-6-10-9-13(12-11-10)7-8-14-4-2/h9H,3-8H2,1-2H3","JZZCXCHBVFODNW-UHFFFAOYSA-N" +"495","CCCCC1=CN(CCOCCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCC[R2]","241.335","241.179026976","1.43","17","1","5","0","10","49.17","C12H23N3O2","InChI=1S/C12H23N3O2/c1-3-5-6-12-11-15(14-13-12)7-8-17-10-9-16-4-2/h11H,3-10H2,1-2H3","BINIRCXGDOCLLP-UHFFFAOYSA-N" +"496","CCCCC1=CN(CCOCCOCCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCCOCC[R2]","285.388","285.205241724","1.28","20","1","6","0","13","58.4","C14H27N3O3","InChI=1S/C14H27N3O3/c1-3-5-6-14-13-17(16-15-14)7-8-19-11-12-20-10-9-18-4-2/h13H,3-12H2,1-2H3","SGOFPUDMPULTSZ-UHFFFAOYSA-N" +"497","CCCCC1=CN(CCOCCOCCOCCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","329.441","329.231456472","1.13","23","1","7","0","16","67.63","C16H31N3O4","InChI=1S/C16H31N3O4/c1-3-5-6-16-15-19(18-17-16)7-8-21-11-12-23-14-13-22-10-9-20-4-2/h15H,3-14H2,1-2H3","QQVHZLHVTFONSZ-UHFFFAOYSA-N" +"498","CCCCCCCCCCNC(C)=O","[R1]CC(=O)NCCCCCCCCCC[R2]","199.338","199.19361442","4.04","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-4-5-6-7-8-9-10-11-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","DXFXMYYJKFIEGI-UHFFFAOYSA-N" +"499","CCCCCCCCCCNC(=O)CO","[R1]OCC(=O)NCCCCCCCCCC[R2]","215.337","215.18852904","3.39","15","0","2","2","10","49.33","C12H25NO2","InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-10-13-12(15)11-14/h14H,2-11H2,1H3,(H,13,15)","AOLDPOOTBNCOFB-UHFFFAOYSA-N" +"500","CCOCCOCCN","[R1]CCOCCOCCN[R2]","133.191","133.11027872","-0.64","9","0","3","1","6","44.48","C6H15NO2","InChI=1S/C6H15NO2/c1-2-8-5-6-9-4-3-7/h2-7H2,1H3","KURRHYKFNUZCSJ-UHFFFAOYSA-N" +"501","COCCOCCOCCN","[R1]COCCOCCOCCN[R2]","163.217","163.120843404","-1.16","11","0","4","1","8","53.71","C7H17NO3","InChI=1S/C7H17NO3/c1-9-4-5-11-7-6-10-3-2-8/h2-8H2,1H3","OKUWOEKJQRUMBW-UHFFFAOYSA-N" +"502","CCOCCOCCOC","[R1]COCCOCCOCC[R2]","148.202","148.109944372","0.15","10","0","3","0","7","27.69","C7H16O3","InChI=1S/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3","CNJRPYFBORAQAU-UHFFFAOYSA-N" +"503","NCCC=O","[R1]C(=O)CCN[R2]","73.095","73.052763844","-1.28","5","0","2","1","2","43.09","C3H7NO","InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2","PCXDJQZLDDHMGX-UHFFFAOYSA-N" +"504","NCCOCC=O","[R1]C(=O)COCCN[R2]","103.121","103.063328528","-1.33","7","0","3","1","4","52.32","C4H9NO2","InChI=1S/C4H9NO2/c5-1-3-7-4-2-6/h2H,1,3-5H2","JKAJSVFYWNIQEL-UHFFFAOYSA-N" +"505","NCCOCCOCC=O","[R1]C(=O)COCCOCCN[R2]","147.174","147.089543276","-1.48","10","0","4","1","7","61.55","C6H13NO3","InChI=1S/C6H13NO3/c7-1-3-9-5-6-10-4-2-8/h2H,1,3-7H2","QZKNUSUQYMYGNK-UHFFFAOYSA-N" +"506","NCCOCCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCCOCCN[R2]","235.28","235.141972772","-1.77","16","0","6","1","13","80.01","C10H21NO5","InChI=1S/C10H21NO5/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h2H,1,3-11H2","OISXLZLHNVGYLK-UHFFFAOYSA-N" +"507","CCCCOCCOCCOCCOCCN","[R1]CCCCOCCOCCOCCOCCN[R2]","249.351","249.194008344","-0.05","17","0","5","1","14","62.94","C12H27NO4","InChI=1S/C12H27NO4/c1-2-3-5-14-7-9-16-11-12-17-10-8-15-6-4-13/h2-13H2,1H3","DQNHOVOCLXFUNU-UHFFFAOYSA-N" +"508","CCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCC[R2]","221.297","221.162708216","-0.94","15","0","5","1","12","62.94","C10H23NO4","InChI=1S/C10H23NO4/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11/h2-11H2,1H3","LYKXJZZKGTXDRB-UHFFFAOYSA-N" +"509","O=CCOCCOCCOCCO","[R1]C(=O)COCCOCCOCCO[R2]","192.211","192.099773612","-1.37","13","0","5","1","10","64.99","C8H16O5","InChI=1S/C8H16O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h1,10H,2-8H2","UYUVFRYLZGZLIO-UHFFFAOYSA-N" +"510","O=CCOCCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCCOCC(=O)[R2]","234.248","234.110338296","-1.3","16","0","6","0","13","71.06","C10H18O6","InChI=1S/C10H18O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h1-2H,3-10H2","KUDYUUPKMBPKIY-UHFFFAOYSA-N" +"511","CCCCNC(=O)COCCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCCOCC(=O)NCCCC[R2]","305.371","305.183837584","-0.24","21","0","6","1","16","83.09","C14H27NO6","InChI=1S/C14H27NO6/c1-2-3-4-15-14(17)13-21-12-11-20-10-9-19-8-7-18-6-5-16/h5H,2-4,6-13H2,1H3,(H,15,17)","FCJGGDHUABZCPJ-UHFFFAOYSA-N" +"512","O=CCOCCOCCOCCOC1=CC=C(O)C=C1","[R1]C(=O)COCCOCCOCCOC1=CC=C(C=C1)O[R2]","284.308","284.12598836","0.63","20","1","6","1","12","74.22","C14H20O6","InChI=1S/C14H20O6/c15-5-6-17-7-8-18-9-10-19-11-12-20-14-3-1-13(16)2-4-14/h1-5,16H,6-12H2","ISVAGPFLGNBSTE-UHFFFAOYSA-N" +"513","NCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCN[R2]","220.269","220.14230712","-1.24","15","0","5","2","12","82.81","C9H20N2O4","InChI=1S/C9H20N2O4/c10-1-3-13-5-7-15-8-6-14-4-2-11-9-12/h9H,1-8,10H2,(H,11,12)","OYZLQBKGSLNULP-UHFFFAOYSA-N" +"514","CCCOCCOCCOCC","[R1]CCCOCCOCCOCC[R2]","176.256","176.1412445","1.04","12","0","3","0","9","27.69","C9H20O3","InChI=1S/C9H20O3/c1-3-5-11-8-9-12-7-6-10-4-2/h3-9H2,1-2H3","PXQCQQARRAYIFS-UHFFFAOYSA-N" +"515","CCOC1=CC=C(OCCO)C=C1","[R1]OCCOC1=CC=C(C=C1)OCC[R2]","182.219","182.094294308","1.55","13","1","3","1","5","38.69","C10H14O3","InChI=1S/C10H14O3/c1-2-12-9-3-5-10(6-4-9)13-8-7-11/h3-6,11H,2,7-8H2,1H3","OKNKODGWSKWZIY-UHFFFAOYSA-N" +"516","CCOC1=CC=CC(OCCO)=C1","[R1]OCCOC1=CC=CC(=C1)OCC[R2]","182.219","182.094294308","1.55","13","1","3","1","5","38.69","C10H14O3","InChI=1S/C10H14O3/c1-2-12-9-4-3-5-10(8-9)13-7-6-11/h3-5,8,11H,2,6-7H2,1H3","QRYGDQPYLYVBTJ-UHFFFAOYSA-N" +"517","CCOC1=CC=CC=C1OCCO","[R1]OCCOC1=CC=CC=C1OCC[R2]","182.219","182.094294308","1.55","13","1","3","1","5","38.69","C10H14O3","InChI=1S/C10H14O3/c1-2-12-9-5-3-4-6-10(9)13-8-7-11/h3-6,11H,2,7-8H2,1H3","KOFVDOFNEZNSKF-UHFFFAOYSA-N" +"518","CCCCC(=O)NC","[R1]CNC(=O)CCCC[R2]","115.176","115.099714036","0.91","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-4-5-6(8)7-2/h3-5H2,1-2H3,(H,7,8)","XKEKKGKDCHCOSA-UHFFFAOYSA-N" +"519","CCCC(=O)NC","[R1]CNC(=O)CCC[R2]","101.149","101.084063972","0.37","7","0","1","1","2","29.1","C5H11NO","InChI=1S/C5H11NO/c1-3-4-5(7)6-2/h3-4H2,1-2H3,(H,6,7)","OLLZXQIFCRIRMH-UHFFFAOYSA-N" +"520","CCCCCC(=O)NC","[R1]CNC(=O)CCCCC[R2]","129.203","129.1153641","1.45","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)","RSPBQSYWXAROOO-UHFFFAOYSA-N" +"521","CCOCCC(=O)NC","[R1]CNC(=O)CCOCC[R2]","131.175","131.094628656","-0.31","9","0","2","1","4","38.33","C6H13NO2","InChI=1S/C6H13NO2/c1-3-9-5-4-6(8)7-2/h3-5H2,1-2H3,(H,7,8)","WUEOXQAHIGLVQF-UHFFFAOYSA-N" +"522","CCCCCCC(=O)NC","[R1]CNC(=O)CCCCCC[R2]","143.23","143.131014164","1.99","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-4-5-6-7-8(10)9-2/h3-7H2,1-2H3,(H,9,10)","PRCOHDSOXCGBAX-UHFFFAOYSA-N" +"523","CCCCCCCC(=O)NC","[R1]CNC(=O)CCCCCCC[R2]","157.257","157.146664228","2.53","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-4-5-6-7-8-9(11)10-2/h3-8H2,1-2H3,(H,10,11)","XDXKSZZAKNNKSG-UHFFFAOYSA-N" +"524","CCOCCOCCC(=O)NC","[R1]CNC(=O)CCOCCOCC[R2]","175.228","175.120843404","-0.45","12","0","3","1","7","47.56","C8H17NO3","InChI=1S/C8H17NO3/c1-3-11-6-7-12-5-4-8(10)9-2/h3-7H2,1-2H3,(H,9,10)","GHLLCTDCHRCASG-UHFFFAOYSA-N" +"525","CCOCCOCCOCCC(=O)NC","[R1]CNC(=O)CCOCCOCCOCC[R2]","219.281","219.147058152","-0.6","15","0","4","1","10","56.79","C10H21NO4","InChI=1S/C10H21NO4/c1-3-13-6-7-15-9-8-14-5-4-10(12)11-2/h3-9H2,1-2H3,(H,11,12)","MLKNWKNNXGTPDS-UHFFFAOYSA-N" +"526","CCOCCOCCOCCOCCC(=O)NC","[R1]CNC(=O)CCOCCOCCOCCOCC[R2]","263.334","263.1732729","-0.75","18","0","5","1","13","66.02","C12H25NO5","InChI=1S/C12H25NO5/c1-3-15-6-7-17-10-11-18-9-8-16-5-4-12(14)13-2/h3-11H2,1-2H3,(H,13,14)","RVTMVIKCTXIPNF-UHFFFAOYSA-N" +"527","CCOCCOCCOCCOCCOCCC(=O)NC","[R1]CNC(=O)CCOCCOCCOCCOCCOCC[R2]","307.387","307.199487648","-0.9","21","0","6","1","16","75.25","C14H29NO6","InChI=1S/C14H29NO6/c1-3-17-6-7-19-10-11-21-13-12-20-9-8-18-5-4-14(16)15-2/h3-13H2,1-2H3,(H,15,16)","KRBFLYOMQQTPTJ-UHFFFAOYSA-N" +"528","CCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCC[R2]","199.254","199.132076784","-0.19","14","1","5","1","7","60.17","C9H17N3O2","InChI=1S/C9H17N3O2/c1-2-14-7-5-12-8-9(10-11-12)4-3-6-13/h8,13H,2-7H2,1H3","IWSQPTMFHBEAHK-UHFFFAOYSA-N" +"529","CCOCCN1C=C(CCCCO)N=N1","[R1]OCCCCC1=CN(N=N1)CCOCC[R2]","213.281","213.147726848","0.17","15","1","5","1","8","60.17","C10H19N3O2","InChI=1S/C10H19N3O2/c1-2-15-8-6-13-9-10(11-12-13)5-3-4-7-14/h9,14H,2-8H2,1H3","DFTQGVZBCBLMFW-UHFFFAOYSA-N" +"530","CCOCCN1C=C(CCCCCO)N=N1","[R1]OCCCCCC1=CN(N=N1)CCOCC[R2]","227.308","227.163376912","0.52","16","1","5","1","9","60.17","C11H21N3O2","InChI=1S/C11H21N3O2/c1-2-16-9-7-14-10-11(12-13-14)6-4-3-5-8-15/h10,15H,2-9H2,1H3","HMEOFVRQQVDJFG-UHFFFAOYSA-N" +"531","CCOCCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCCOCC[R2]","243.307","243.158291532","-0.34","17","1","6","1","10","69.4","C11H21N3O3","InChI=1S/C11H21N3O3/c1-2-16-8-9-17-7-5-14-10-11(12-13-14)4-3-6-15/h10,15H,2-9H2,1H3","UNSWNVRCIMZFJJ-UHFFFAOYSA-N" +"532","CCOCCOCCN1C=C(CCCCO)N=N1","[R1]OCCCCC1=CN(N=N1)CCOCCOCC[R2]","257.334","257.173941596","0.02","18","1","6","1","11","69.4","C12H23N3O3","InChI=1S/C12H23N3O3/c1-2-17-9-10-18-8-6-15-11-12(13-14-15)5-3-4-7-16/h11,16H,2-10H2,1H3","PBBILCHMBMDMDY-UHFFFAOYSA-N" +"533","CCOCCOCCN1C=C(CCCCCO)N=N1","[R1]OCCCCCC1=CN(N=N1)CCOCCOCC[R2]","271.361","271.18959166","0.38","19","1","6","1","12","69.4","C13H25N3O3","InChI=1S/C13H25N3O3/c1-2-18-10-11-19-9-7-16-12-13(14-15-16)6-4-3-5-8-17/h12,17H,2-11H2,1H3","ADGKYXDPFMCPHG-UHFFFAOYSA-N" +"534","CCOCCOCCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCCOCCOCC[R2]","287.36","287.18450628","-0.48","20","1","7","1","13","78.63","C13H25N3O4","InChI=1S/C13H25N3O4/c1-2-18-8-9-20-11-10-19-7-5-16-12-13(14-15-16)4-3-6-17/h12,17H,2-11H2,1H3","PCHVTBIANZSUSG-UHFFFAOYSA-N" +"535","CCOCCOCCOCCN1C=C(CCCCO)N=N1","[R1]OCCCCC1=CN(N=N1)CCOCCOCCOCC[R2]","301.387","301.200156344","-0.13","21","1","7","1","14","78.63","C14H27N3O4","InChI=1S/C14H27N3O4/c1-2-19-9-10-21-12-11-20-8-6-17-13-14(15-16-17)5-3-4-7-18/h13,18H,2-12H2,1H3","VNTVPWWEIQTGQV-UHFFFAOYSA-N" +"536","CCOCCOCCOCCN1C=C(CCCCCO)N=N1","[R1]OCCCCCC1=CN(N=N1)CCOCCOCCOCC[R2]","315.414","315.215806408","0.23","22","1","7","1","15","78.63","C15H29N3O4","InChI=1S/C15H29N3O4/c1-2-20-10-11-22-13-12-21-9-7-18-14-15(16-17-18)6-4-3-5-8-19/h14,19H,2-13H2,1H3","XCXTYYXCSPSSTJ-UHFFFAOYSA-N" +"537","CCOCCOCCOCCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","331.413","331.210721028","-0.63","23","1","8","1","16","87.86","C15H29N3O5","InChI=1S/C15H29N3O5/c1-2-20-8-9-22-12-13-23-11-10-21-7-5-18-14-15(16-17-18)4-3-6-19/h14,19H,2-13H2,1H3","DMKCTBXHKFRVQM-UHFFFAOYSA-N" +"538","CCOCCOCCOCCOCCN1C=C(CCCCO)N=N1","[R1]OCCCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","345.44","345.226371092","-0.28","24","1","8","1","17","87.86","C16H31N3O5","InChI=1S/C16H31N3O5/c1-2-21-9-10-23-13-14-24-12-11-22-8-6-19-15-16(17-18-19)5-3-4-7-20/h15,20H,2-14H2,1H3","QFNQVKWRDXBDSY-UHFFFAOYSA-N" +"539","CCOCCOCCOCCOCCN1C=C(CCCCCO)N=N1","[R1]OCCCCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","359.467","359.242021156","0.08","25","1","8","1","18","87.86","C17H33N3O5","InChI=1S/C17H33N3O5/c1-2-22-10-11-24-14-15-25-13-12-23-9-7-20-16-17(18-19-20)6-4-3-5-8-21/h16,21H,2-15H2,1H3","ZJBHOQJQDRHVFV-UHFFFAOYSA-N" +"540","CCOCCOCCOCCOCCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","375.466","375.236935776","-0.78","26","1","9","1","19","97.09","C17H33N3O6","InChI=1S/C17H33N3O6/c1-2-22-8-9-24-12-13-26-15-14-25-11-10-23-7-5-20-16-17(18-19-20)4-3-6-21/h16,21H,2-15H2,1H3","OIVJUZPUZLKRGR-UHFFFAOYSA-N" +"541","CCOCCOCCOCCOCCOCCN1C=C(CCCCO)N=N1","[R1]OCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","389.493","389.25258584","-0.42","27","1","9","1","20","97.09","C18H35N3O6","InChI=1S/C18H35N3O6/c1-2-23-9-10-25-13-14-27-16-15-26-12-11-24-8-6-21-17-18(19-20-21)5-3-4-7-22/h17,22H,2-16H2,1H3","YEDVCDHMPLYQAJ-UHFFFAOYSA-N" +"542","CCOCCOCCOCCOCCOCCN1C=C(CCCCCO)N=N1","[R1]OCCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","403.52","403.268235904","-0.07","28","1","9","1","21","97.09","C19H37N3O6","InChI=1S/C19H37N3O6/c1-2-24-10-11-26-14-15-28-17-16-27-13-12-25-9-7-22-18-19(20-21-22)6-4-3-5-8-23/h18,23H,2-17H2,1H3","RRFJMZCCJGNQLS-UHFFFAOYSA-N" +"543","CCCCCCCN1C=C(CO)N=N1","[R1]OCC1=CN(N=N1)CCCCCCC[R2]","197.282","197.152812228","1.65","14","1","4","1","7","50.94","C10H19N3O","InChI=1S/C10H19N3O/c1-2-3-4-5-6-7-13-8-10(9-14)11-12-13/h8,14H,2-7,9H2,1H3","PRZSQBMDQIOHLF-UHFFFAOYSA-N" +"544","CCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCC[R2]","211.309","211.168462292","1.93","15","1","4","1","8","50.94","C11H21N3O","InChI=1S/C11H21N3O/c1-2-3-4-5-8-14-10-11(12-13-14)7-6-9-15/h10,15H,2-9H2,1H3","DYLGTNGZRWFHFJ-UHFFFAOYSA-N" +"545","CCCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCCC[R2]","225.336","225.184112356","2.47","16","1","4","1","9","50.94","C12H23N3O","InChI=1S/C12H23N3O/c1-2-3-4-5-6-9-15-11-12(13-14-15)8-7-10-16/h11,16H,2-10H2,1H3","QORVYNWMNGCIRL-UHFFFAOYSA-N" +"546","CCCCCCCN1C=C(CCCCO)N=N1","[R1]OCCCCC1=CN(N=N1)CCCCCCC[R2]","239.363","239.19976242","2.82","17","1","4","1","10","50.94","C13H25N3O","InChI=1S/C13H25N3O/c1-2-3-4-5-7-10-16-12-13(14-15-16)9-6-8-11-17/h12,17H,2-11H2,1H3","DKQTWKGFGGXQAP-UHFFFAOYSA-N" +"547","CCCCCCCN1C=C(CCCCCO)N=N1","[R1]OCCCCCC1=CN(N=N1)CCCCCCC[R2]","253.39","253.215412484","3.18","18","1","4","1","11","50.94","C14H27N3O","InChI=1S/C14H27N3O/c1-2-3-4-5-8-11-17-13-14(15-16-17)10-7-6-9-12-18/h13,18H,2-12H2,1H3","LWAOBXABFHXDDO-UHFFFAOYSA-N" +"548","CCCCCCCN1C=C(CCCCCCO)N=N1","[R1]OCCCCCCC1=CN(N=N1)CCCCCCC[R2]","267.417","267.231062548","3.72","19","1","4","1","12","50.94","C15H29N3O","InChI=1S/C15H29N3O/c1-2-3-4-6-9-12-18-14-15(16-17-18)11-8-5-7-10-13-19/h14,19H,2-13H2,1H3","OMTVQLKNGOTPFB-UHFFFAOYSA-N" +"549","CCCCCCCN1C=C(CCCCCCCO)N=N1","[R1]OCCCCCCCC1=CN(N=N1)CCCCCCC[R2]","281.444","281.246712612","4.26","20","1","4","1","13","50.94","C16H31N3O","InChI=1S/C16H31N3O/c1-2-3-4-7-10-13-19-15-16(17-18-19)12-9-6-5-8-11-14-20/h15,20H,2-14H2,1H3","JEBYVCNLWPYZBG-UHFFFAOYSA-N" +"550","C#CCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCC#C[R2]","209.249","209.11642672","-0.44","15","1","5","1","7","60.17","C10H15N3O2","InChI=1S/C10H15N3O2/c1-2-7-15-8-5-13-9-10(11-12-13)4-3-6-14/h1,9,14H,3-8H2","BILFLRBABZUDQJ-UHFFFAOYSA-N" +"551","C#CCOCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCOCC#C[R2]","223.276","223.132076784","-0.08","16","1","5","1","8","60.17","C11H17N3O2","InChI=1S/C11H17N3O2/c1-2-8-16-9-4-6-14-10-11(12-13-14)5-3-7-15/h1,10,15H,3-9H2","SSJAZVKHKXJSGT-UHFFFAOYSA-N" +"552","C#CCOCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCOCC#C[R2]","237.303","237.147726848","0.27","17","1","5","1","9","60.17","C12H19N3O2","InChI=1S/C12H19N3O2/c1-2-9-17-10-4-3-7-15-11-12(13-14-15)6-5-8-16/h1,11,16H,3-10H2","FRJJREJZRCAOBR-UHFFFAOYSA-N" +"553","C#CCOCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCOCC#C[R2]","251.33","251.163376912","0.63","18","1","5","1","10","60.17","C13H21N3O2","InChI=1S/C13H21N3O2/c1-2-10-18-11-5-3-4-8-16-12-13(14-15-16)7-6-9-17/h1,12,17H,3-11H2","HKHUPMKFFKWYMC-UHFFFAOYSA-N" +"554","C#CCOCCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCCOCC#C[R2]","265.357","265.179026976","0.99","19","1","5","1","11","60.17","C14H23N3O2","InChI=1S/C14H23N3O2/c1-2-11-19-12-6-4-3-5-9-17-13-14(15-16-17)8-7-10-18/h1,13,18H,3-12H2","MOOPHKQJFPDRPG-UHFFFAOYSA-N" +"555","C#CCOCCCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCCCOCC#C[R2]","279.384","279.19467704","1.53","20","1","5","1","12","60.17","C15H25N3O2","InChI=1S/C15H25N3O2/c1-2-12-20-13-7-5-3-4-6-10-18-14-15(16-17-18)9-8-11-19/h1,14,19H,3-13H2","GOKFRTINPSATAP-UHFFFAOYSA-N" +"556","CCCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCCC[R2]","213.281","213.147726848","0.34","15","1","5","1","8","60.17","C10H19N3O2","InChI=1S/C10H19N3O2/c1-2-7-15-8-5-13-9-10(11-12-13)4-3-6-14/h9,14H,2-8H2,1H3","YHKMGSCTIRYPBB-UHFFFAOYSA-N" +"557","CCCOCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCOCCC[R2]","227.308","227.163376912","0.69","16","1","5","1","9","60.17","C11H21N3O2","InChI=1S/C11H21N3O2/c1-2-8-16-9-4-6-14-10-11(12-13-14)5-3-7-15/h10,15H,2-9H2,1H3","DRKVUMKIVFWZCO-UHFFFAOYSA-N" +"558","CCCOCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCOCCC[R2]","241.335","241.179026976","1.05","17","1","5","1","10","60.17","C12H23N3O2","InChI=1S/C12H23N3O2/c1-2-9-17-10-4-3-7-15-11-12(13-14-15)6-5-8-16/h11,16H,2-10H2,1H3","GVAJHRBFQACNFO-UHFFFAOYSA-N" +"559","CCCOCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCOCCC[R2]","255.362","255.19467704","1.41","18","1","5","1","11","60.17","C13H25N3O2","InChI=1S/C13H25N3O2/c1-2-10-18-11-5-3-4-8-16-12-13(14-15-16)7-6-9-17/h12,17H,2-11H2,1H3","YESSXODTLDJENJ-UHFFFAOYSA-N" +"560","CCCOCCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCCOCCC[R2]","269.389","269.210327104","1.77","19","1","5","1","12","60.17","C14H27N3O2","InChI=1S/C14H27N3O2/c1-2-11-19-12-6-4-3-5-9-17-13-14(15-16-17)8-7-10-18/h13,18H,2-12H2,1H3","COOMZBGRZHIZTC-UHFFFAOYSA-N" +"561","CCCOCCCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCCCOCCC[R2]","283.416","283.225977168","2.31","20","1","5","1","13","60.17","C15H29N3O2","InChI=1S/C15H29N3O2/c1-2-12-20-13-7-5-3-4-6-10-18-14-15(16-17-18)9-8-11-19/h14,19H,2-13H2,1H3","QJHHQISDRBGOMA-UHFFFAOYSA-N" +"562","CCCCCCNCCC","[R1]CCCNCCCCCC[R2]","143.274","143.167399672","3.02","10","0","1","1","7","12.03","C9H21N","InChI=1S/C9H21N/c1-3-5-6-7-9-10-8-4-2/h10H,3-9H2,1-2H3","WBLXZSQLBOFHAB-UHFFFAOYSA-N" +"563","CCCCCCCCCCNCCC","[R1]CCCNCCCCCCCCCC[R2]","199.382","199.229999928","5.19","14","0","1","1","11","12.03","C13H29N","InChI=1S/C13H29N/c1-3-5-6-7-8-9-10-11-13-14-12-4-2/h14H,3-13H2,1-2H3","LBTAXVIGKZQJMU-UHFFFAOYSA-N" +"564","CCCNCCOCCOCCOC","[R1]CCCNCCOCCOCCOC[R2]","205.298","205.167793596","0.25","14","0","4","1","11","39.72","C10H23NO3","InChI=1S/C10H23NO3/c1-3-4-11-5-6-13-9-10-14-8-7-12-2/h11H,3-10H2,1-2H3","VEMCFHQRDLCNDG-UHFFFAOYSA-N" +"565","CCCNCCOCC","[R1]CCCNCCOCC[R2]","131.219","131.131014164","0.91","9","0","2","1","6","21.26","C7H17NO","InChI=1S/C7H17NO/c1-3-5-8-6-7-9-4-2/h8H,3-7H2,1-2H3","IKQYXWYZNWOCCV-UHFFFAOYSA-N" +"566","CCCNCC","[R1]CCCNCC[R2]","87.166","87.104799416","1.06","6","0","1","1","3","12.03","C5H13N","InChI=1S/C5H13N/c1-3-5-6-4-2/h6H,3-5H2,1-2H3","XCVNDBIXFPGMIW-UHFFFAOYSA-N" +"567","CC1=CN(CCO)N=N1","[R1]OCCN1C=C(N=N1)C[R2]","127.147","127.074561908","-0.66","9","1","4","1","2","50.94","C5H9N3O","InChI=1S/C5H9N3O/c1-5-4-8(2-3-9)7-6-5/h4,9H,2-3H2,1H3","NRWUEYNWZWYICS-UHFFFAOYSA-N" +"568","CC1=CN(CCCO)N=N1","[R1]OCCCN1C=C(N=N1)C[R2]","141.174","141.090211972","-0.3","10","1","4","1","3","50.94","C6H11N3O","InChI=1S/C6H11N3O/c1-6-5-9(8-7-6)3-2-4-10/h5,10H,2-4H2,1H3","KRUUJTZGQCNXHD-UHFFFAOYSA-N" +"569","CC1=CN(CCCCO)N=N1","[R1]OCCCCN1C=C(N=N1)C[R2]","155.201","155.105862036","0.05","11","1","4","1","4","50.94","C7H13N3O","InChI=1S/C7H13N3O/c1-7-6-10(9-8-7)4-2-3-5-11/h6,11H,2-5H2,1H3","JKMQIHWCNUFEPC-UHFFFAOYSA-N" +"570","CC1=CN(CCCCCO)N=N1","[R1]OCCCCCN1C=C(N=N1)C[R2]","169.228","169.1215121","0.41","12","1","4","1","5","50.94","C8H15N3O","InChI=1S/C8H15N3O/c1-8-7-11(10-9-8)5-3-2-4-6-12/h7,12H,2-6H2,1H3","IUUPUASDOPLFAW-UHFFFAOYSA-N" +"571","CC1=CN(CCCCCCO)N=N1","[R1]OCCCCCCN1C=C(N=N1)C[R2]","183.255","183.137162164","0.77","13","1","4","1","6","50.94","C9H17N3O","InChI=1S/C9H17N3O/c1-9-8-12(11-10-9)6-4-2-3-5-7-13/h8,13H,2-7H2,1H3","HOZOHESWDGGHPU-UHFFFAOYSA-N" +"572","CCC1=CN(CCO)N=N1","[R1]OCCN1C=C(N=N1)CC[R2]","141.174","141.090211972","-0.23","10","1","4","1","3","50.94","C6H11N3O","InChI=1S/C6H11N3O/c1-2-6-5-9(3-4-10)8-7-6/h5,10H,2-4H2,1H3","BMUHMPXOOYMXBI-UHFFFAOYSA-N" +"573","CCC1=CN(CCCO)N=N1","[R1]OCCCN1C=C(N=N1)CC[R2]","155.201","155.105862036","0.13","11","1","4","1","4","50.94","C7H13N3O","InChI=1S/C7H13N3O/c1-2-7-6-10(9-8-7)4-3-5-11/h6,11H,2-5H2,1H3","MWMJCIBSEHTNII-UHFFFAOYSA-N" +"574","CCC1=CN(CCCCO)N=N1","[R1]OCCCCN1C=C(N=N1)CC[R2]","169.228","169.1215121","0.49","12","1","4","1","5","50.94","C8H15N3O","InChI=1S/C8H15N3O/c1-2-8-7-11(10-9-8)5-3-4-6-12/h7,12H,2-6H2,1H3","SSIHTHZHHHWLPH-UHFFFAOYSA-N" +"575","CCCC1=CN(CCO)N=N1","[R1]OCCN1C=C(N=N1)CCC[R2]","155.201","155.105862036","0.13","11","1","4","1","4","50.94","C7H13N3O","InChI=1S/C7H13N3O/c1-2-3-7-6-10(4-5-11)9-8-7/h6,11H,2-5H2,1H3","CSMMGTBVKLOOHC-UHFFFAOYSA-N" +"576","CCCC1=CN(CCCO)N=N1","[R1]OCCCN1C=C(N=N1)CCC[R2]","169.228","169.1215121","0.49","12","1","4","1","5","50.94","C8H15N3O","InChI=1S/C8H15N3O/c1-2-4-8-7-11(10-9-8)5-3-6-12/h7,12H,2-6H2,1H3","JVMBNSCDMIGKPE-UHFFFAOYSA-N" +"577","CCCC1=CN(CCCCO)N=N1","[R1]OCCCCN1C=C(N=N1)CCC[R2]","183.255","183.137162164","0.84","13","1","4","1","6","50.94","C9H17N3O","InChI=1S/C9H17N3O/c1-2-5-9-8-12(11-10-9)6-3-4-7-13/h8,13H,2-7H2,1H3","RUISCQUSWXRDES-UHFFFAOYSA-N" +"578","CCCCC1=CN(CCO)N=N1","[R1]OCCN1C=C(N=N1)CCCC[R2]","169.228","169.1215121","0.67","12","1","4","1","5","50.94","C8H15N3O","InChI=1S/C8H15N3O/c1-2-3-4-8-7-11(5-6-12)10-9-8/h7,12H,2-6H2,1H3","KOCRUAQUOXFDII-UHFFFAOYSA-N" +"579","CCCCC1=CN(CCCO)N=N1","[R1]OCCCN1C=C(N=N1)CCCC[R2]","183.255","183.137162164","1.03","13","1","4","1","6","50.94","C9H17N3O","InChI=1S/C9H17N3O/c1-2-3-5-9-8-12(11-10-9)6-4-7-13/h8,13H,2-7H2,1H3","JCXDQYGIIXAYDR-UHFFFAOYSA-N" +"580","CCCCC1=CN(CCCCO)N=N1","[R1]OCCCCN1C=C(N=N1)CCCC[R2]","197.282","197.152812228","1.38","14","1","4","1","7","50.94","C10H19N3O","InChI=1S/C10H19N3O/c1-2-3-6-10-9-13(12-11-10)7-4-5-8-14/h9,14H,2-8H2,1H3","JSRCAHMNEWDCGG-UHFFFAOYSA-N" +"581","CCCCC1=CN(CCCCCO)N=N1","[R1]OCCCCCN1C=C(N=N1)CCCC[R2]","211.309","211.168462292","1.74","15","1","4","1","8","50.94","C11H21N3O","InChI=1S/C11H21N3O/c1-2-3-7-11-10-14(13-12-11)8-5-4-6-9-15/h10,15H,2-9H2,1H3","LOEAYKUOBVRMTQ-UHFFFAOYSA-N" +"582","CCCCC1=CN(CCCCCCO)N=N1","[R1]OCCCCCCN1C=C(N=N1)CCCC[R2]","225.336","225.184112356","2.1","16","1","4","1","9","50.94","C12H23N3O","InChI=1S/C12H23N3O/c1-2-3-8-12-11-15(14-13-12)9-6-4-5-7-10-16/h11,16H,2-10H2,1H3","XPCNPRBLXZKINK-UHFFFAOYSA-N" +"583","CCCCC1=CN(CCCCCCCO)N=N1","[R1]OCCCCCCCN1C=C(N=N1)CCCC[R2]","239.363","239.19976242","2.64","17","1","4","1","10","50.94","C13H25N3O","InChI=1S/C13H25N3O/c1-2-3-9-13-12-16(15-14-13)10-7-5-4-6-8-11-17/h12,17H,2-11H2,1H3","BMPLYQYIDNRXTH-UHFFFAOYSA-N" +"584","CCCCC1=CN(CCCCCCCCO)N=N1","[R1]OCCCCCCCCN1C=C(N=N1)CCCC[R2]","253.39","253.215412484","3.18","18","1","4","1","11","50.94","C14H27N3O","InChI=1S/C14H27N3O/c1-2-3-10-14-13-17(16-15-14)11-8-6-4-5-7-9-12-18/h13,18H,2-12H2,1H3","CVVFEFBEGZUQCN-UHFFFAOYSA-N" +"585","CCCCC1=CN(CCCCCCCCCO)N=N1","[R1]OCCCCCCCCCN1C=C(N=N1)CCCC[R2]","267.417","267.231062548","3.72","19","1","4","1","12","50.94","C15H29N3O","InChI=1S/C15H29N3O/c1-2-3-11-15-14-18(17-16-15)12-9-7-5-4-6-8-10-13-19/h14,19H,2-13H2,1H3","JDQVNUOGRXCASB-UHFFFAOYSA-N" +"586","CCCCC1=CN(CCCCCCCCCCO)N=N1","[R1]OCCCCCCCCCCN1C=C(N=N1)CCCC[R2]","281.444","281.246712612","4.26","20","1","4","1","13","50.94","C16H31N3O","InChI=1S/C16H31N3O/c1-2-3-12-16-15-19(18-17-16)13-10-8-6-4-5-7-9-11-14-20/h15,20H,2-14H2,1H3","YUGPODYNJVNIKL-UHFFFAOYSA-N" +"587","CCCCC1=CN(CCCCCCCCCCCO)N=N1","[R1]OCCCCCCCCCCCN1C=C(N=N1)CCCC[R2]","295.471","295.262362676","4.81","21","1","4","1","14","50.94","C17H33N3O","InChI=1S/C17H33N3O/c1-2-3-13-17-16-20(19-18-17)14-11-9-7-5-4-6-8-10-12-15-21/h16,21H,2-15H2,1H3","LSFLKGDYYTXSAV-UHFFFAOYSA-N" +"588","CCCCC1=CN(CCCCCCCCCCCCO)N=N1","[R1]OCCCCCCCCCCCCN1C=C(N=N1)CCCC[R2]","309.498","309.27801274","5.35","22","1","4","1","15","50.94","C18H35N3O","InChI=1S/C18H35N3O/c1-2-3-14-18-17-21(20-19-18)15-12-10-8-6-4-5-7-9-11-13-16-22/h17,22H,2-16H2,1H3","QOFRJYTZYRGQMG-UHFFFAOYSA-N" +"589","CCCCC1=CN(CCOCCO)N=N1","[R1]OCCOCCN1C=C(N=N1)CCCC[R2]","213.281","213.147726848","0.52","15","1","5","1","8","60.17","C10H19N3O2","InChI=1S/C10H19N3O2/c1-2-3-4-10-9-13(12-11-10)5-7-15-8-6-14/h9,14H,2-8H2,1H3","PXMOEILMQODSNH-UHFFFAOYSA-N" +"590","CCCCC1=CN(CCOCCOCCO)N=N1","[R1]OCCOCCOCCN1C=C(N=N1)CCCC[R2]","257.334","257.173941596","0.37","18","1","6","1","11","69.4","C12H23N3O3","InChI=1S/C12H23N3O3/c1-2-3-4-12-11-15(14-13-12)5-7-17-9-10-18-8-6-16/h11,16H,2-10H2,1H3","GTLVDKUPJMRXML-UHFFFAOYSA-N" +"591","CC(=O)NCCCCNC(=O)CO","[R1]CC(=O)NCCCCNC(=O)CO[R2]","188.227","188.116092372","-1.08","13","0","3","3","6","78.43","C8H16N2O3","InChI=1S/C8H16N2O3/c1-7(12)9-4-2-3-5-10-8(13)6-11/h11H,2-6H2,1H3,(H,9,12)(H,10,13)","YEFZOXRWQYKCTR-UHFFFAOYSA-N" +"592","CC(=O)NCCCCCCCCNC(=O)CO","[R1]CC(=O)NCCCCCCCCNC(=O)CO[R2]","244.335","244.178692628","0.71","17","0","3","3","10","78.43","C12H24N2O3","InChI=1S/C12H24N2O3/c1-11(16)13-8-6-4-2-3-5-7-9-14-12(17)10-15/h15H,2-10H2,1H3,(H,13,16)(H,14,17)","PXSMGLZBYVTOHW-UHFFFAOYSA-N" +"593","CC(=O)NCCCOCCOCCOCCCNC(=O)CO","[R1]CC(=O)NCCCOCCOCCOCCCNC(=O)CO[R2]","320.386","320.194736616","-1.53","22","0","6","3","15","106.12","C14H28N2O6","InChI=1S/C14H28N2O6/c1-13(18)15-4-2-6-20-8-10-22-11-9-21-7-3-5-16-14(19)12-17/h17H,2-12H2,1H3,(H,15,18)(H,16,19)","PYXQPJNDXZWANA-UHFFFAOYSA-N" +"594","CC(=O)NCCCCCCO","[R1]CC(=O)NCCCCCCO[R2]","159.229","159.125928784","0.28","11","0","2","2","6","49.33","C8H17NO2","InChI=1S/C8H17NO2/c1-8(11)9-6-4-2-3-5-7-10/h10H,2-7H2,1H3,(H,9,11)","VJPODIJDERZHMG-UHFFFAOYSA-N" +"595","CC(=O)N1CCC(C2CCN(C(=O)CO)CC2)CC1","[R1]CC(=O)N1CCC(CC1)C2CCN(CC2)C(=O)CO[R2]","268.357","268.178692628","0.06","19","2","3","1","2","60.85","C14H24N2O3","InChI=1S/C14H24N2O3/c1-11(18)15-6-2-12(3-7-15)13-4-8-16(9-5-13)14(19)10-17/h12-13,17H,2-10H2,1H3","KUBRWDVJAZPXJP-UHFFFAOYSA-N" +"596","COCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOC[R2]","161.201","161.10519334","-0.75","11","0","3","1","6","47.56","C7H15NO3","InChI=1S/C7H15NO3/c1-7(9)8-3-4-11-6-5-10-2/h3-6H2,1-2H3,(H,8,9)","LOQWIGQMEJJWNU-UHFFFAOYSA-N" +"597","CCNC(=O)CCOCC","[R1]CCNC(=O)CCOCC[R2]","145.202","145.11027872","0.06","10","0","2","1","5","38.33","C7H15NO2","InChI=1S/C7H15NO2/c1-3-8-7(9)5-6-10-4-2/h3-6H2,1-2H3,(H,8,9)","YEGOEFQOEQJSRZ-UHFFFAOYSA-N" +"598","CCNC(=O)CCOCCOCCO","[R1]OCCOCCOCCC(=O)NCC[R2]","205.254","205.131408088","-1.14","14","0","4","2","9","67.79","C9H19NO4","InChI=1S/C9H19NO4/c1-2-10-9(12)3-5-13-7-8-14-6-4-11/h11H,2-8H2,1H3,(H,10,12)","GIUBFYPQILEXBY-UHFFFAOYSA-N" +"599","CCNC(=O)CCOCCOCCOCCOCCO","[R1]CCNC(=O)CCOCCOCCOCCOCCO[R2]","293.36","293.183837584","-1.43","20","0","6","2","15","86.25","C13H27NO6","InChI=1S/C13H27NO6/c1-2-14-13(16)3-5-17-7-9-19-11-12-20-10-8-18-6-4-15/h15H,2-12H2,1H3,(H,14,16)","DATGOUIAIUXPPU-UHFFFAOYSA-N" +"600","CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCO","[R1]CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCO[R2]","469.572","469.288696576","-2.02","32","0","10","2","27","123.17","C21H43NO10","InChI=1S/C21H43NO10/c1-2-22-21(24)3-5-25-7-9-27-11-13-29-15-17-31-19-20-32-18-16-30-14-12-28-10-8-26-6-4-23/h23H,2-20H2,1H3,(H,22,24)","ZISVZBSOFTWHBM-UHFFFAOYSA-N" +"601","CCNC(=O)CCCCCO","[R1]CCNC(=O)CCCCCO[R2]","159.229","159.125928784","0.23","11","0","2","2","6","49.33","C8H17NO2","InChI=1S/C8H17NO2/c1-2-9-8(11)6-4-3-5-7-10/h10H,2-7H2,1H3,(H,9,11)","QHLUIQTVNISOIX-UHFFFAOYSA-N" +"602","CCNC(=O)CCCCCCCO","[R1]CCNC(=O)CCCCCCCO[R2]","187.283","187.157228912","1.31","13","0","2","2","8","49.33","C10H21NO2","InChI=1S/C10H21NO2/c1-2-11-10(13)8-6-4-3-5-7-9-12/h12H,2-9H2,1H3,(H,11,13)","XLRRTYKEUHTHAB-UHFFFAOYSA-N" +"603","CCNC(=O)CCCCCCCCO","[R1]CCNC(=O)CCCCCCCCO[R2]","201.31","201.172878976","1.85","14","0","2","2","9","49.33","C11H23NO2","InChI=1S/C11H23NO2/c1-2-12-11(14)9-7-5-3-4-6-8-10-13/h13H,2-10H2,1H3,(H,12,14)","MWKCVHREYBCVST-UHFFFAOYSA-N" +"604","O=CCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCC(=O)[R2]","212.209","212.090940244","-1.24","15","1","6","1","8","86.11","C8H12N4O3","InChI=1S/C8H12N4O3/c13-2-4-15-3-1-12-6-8(10-11-12)5-9-7-14/h2,6-7H,1,3-5H2,(H,9,14)","FAZNERCMJWLWII-UHFFFAOYSA-N" +"605","O=CCOCCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCCOCC(=O)[R2]","256.262","256.117154992","-1.39","18","1","7","1","11","95.34","C10H16N4O4","InChI=1S/C10H16N4O4/c15-2-4-18-6-5-17-3-1-14-8-10(12-13-14)7-11-9-16/h2,8-9H,1,3-7H2,(H,11,16)","BVDRXENQISFSCE-UHFFFAOYSA-N" +"606","O=CCOCCOCCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCCOCCOCC(=O)[R2]","300.315","300.14336974","-1.54","21","1","8","1","14","104.57","C12H20N4O5","InChI=1S/C12H20N4O5/c17-2-4-20-6-8-21-7-5-19-3-1-16-10-12(14-15-16)9-13-11-18/h2,10-11H,1,3-9H2,(H,13,18)","WERPWBACJUTJFQ-UHFFFAOYSA-N" +"607","O=CCOCCOCCOCCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCCOCCOCCOCC(=O)[R2]","344.368","344.169584488","-1.69","24","1","9","1","17","113.8","C14H24N4O6","InChI=1S/C14H24N4O6/c19-2-4-22-6-8-24-10-9-23-7-5-21-3-1-18-12-14(16-17-18)11-15-13-20/h2,12-13H,1,3-11H2,(H,15,20)","XGFNLYULIBUKHN-UHFFFAOYSA-N" +"608","CCCOCCOCCOCCCNC=O","[R1]C(=O)NCCCOCCOCCOCCC[R2]","233.308","233.162708216","0.95","16","0","4","1","13","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-2-5-14-7-9-16-10-8-15-6-3-4-12-11-13/h11H,2-10H2,1H3,(H,12,13)","YCNHUBWRMHEXTJ-UHFFFAOYSA-N" +"609","O=CNCCOCCOCCOCCNC(=O)CO","[R1]C(=O)NCCOCCOCCOCCNC(=O)CO[R2]","278.305","278.147786424","-1.64","19","0","6","3","14","106.12","C11H22N2O6","InChI=1S/C11H22N2O6/c14-9-11(16)13-2-4-18-6-8-19-7-5-17-3-1-12-10-15/h10,14H,1-9H2,(H,12,15)(H,13,16)","KFXXYDXPDPSTKQ-UHFFFAOYSA-N" +"610","O=CNCCOCCCOCCCOCCNC(=O)CO","[R1]C(=O)NCCOCCCOCCCOCCNC(=O)CO[R2]","306.359","306.179086552","-0.92","21","0","6","3","16","106.12","C13H26N2O6","InChI=1S/C13H26N2O6/c16-11-13(18)15-4-10-21-8-2-6-19-5-1-7-20-9-3-14-12-17/h12,16H,1-11H2,(H,14,17)(H,15,18)","OWJZTKVATBQRQW-UHFFFAOYSA-N" +"611","O=CNCCOCCOCCNC(=O)CO","[R1]C(=O)NCCOCCOCCNC(=O)CO[R2]","234.252","234.121571676","-1.49","16","0","5","3","11","96.89","C9H18N2O5","InChI=1S/C9H18N2O5/c12-7-9(14)11-2-4-16-6-5-15-3-1-10-8-13/h8,12H,1-7H2,(H,10,13)(H,11,14)","QIMRSKVQPPNDRK-UHFFFAOYSA-N" +"612","O=CNCCCCCCNC(=O)CO","[R1]C(=O)NCCCCCCNC(=O)CO[R2]","202.254","202.131742436","0.23","14","0","3","3","9","78.43","C9H18N2O3","InChI=1S/C9H18N2O3/c12-7-9(14)11-6-4-2-1-3-5-10-8-13/h8,12H,1-7H2,(H,10,13)(H,11,14)","WGDQNVYGYCISGI-UHFFFAOYSA-N" +"613","CCOCCOCCOCCNC(C)=O","[R1]CCOCCOCCOCCNC(=O)C[R2]","219.281","219.147058152","-0.54","15","0","4","1","10","56.79","C10H21NO4","InChI=1S/C10H21NO4/c1-3-13-6-7-15-9-8-14-5-4-11-10(2)12/h3-9H2,1-2H3,(H,11,12)","JOVFTSYTPCENPI-UHFFFAOYSA-N" +"614","O=CCCC(=O)NCCCCCCCCNC(=O)CO","[R1]C(=O)CCC(=O)NCCCCCCCCNC(=O)CO[R2]","286.372","286.189257312","0.08","20","0","4","3","13","95.5","C14H26N2O4","InChI=1S/C14H26N2O4/c17-11-7-8-13(19)15-9-5-3-1-2-4-6-10-16-14(20)12-18/h11,18H,1-10,12H2,(H,15,19)(H,16,20)","LXFPQXZBCPFWNJ-UHFFFAOYSA-N" +"615","CCCNC(=O)CCOCCOCC","[R1]CCCNC(=O)CCOCCOCC[R2]","203.282","203.152143532","0.44","14","0","3","1","9","47.56","C10H21NO3","InChI=1S/C10H21NO3/c1-3-6-11-10(12)5-7-14-9-8-13-4-2/h3-9H2,1-2H3,(H,11,12)","NEWWMLJVESJAAF-UHFFFAOYSA-N" +"616","NCCNC(=O)CCCC=O","[R1]NCCNC(=O)CCCC(=O)[R2]","158.201","158.105527688","-1.68","11","0","3","2","6","72.19","C7H14N2O2","InChI=1S/C7H14N2O2/c8-4-5-9-7(11)3-1-2-6-10/h6H,1-5,8H2,(H,9,11)","CEUGEDINLFNUSC-UHFFFAOYSA-N" +"617","O=CCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCC(=O)[R2]","184.239","184.121177752","-1.21","13","1","3","1","4","49.41","C9H16N2O2","InChI=1S/C9H16N2O2/c12-8-2-1-3-9(13)11-6-4-10-5-7-11/h8,10H,1-7H2","SLIHUUCJUNRANB-UHFFFAOYSA-N" +"618","NCCCCNC(=O)CCCC=O","[R1]NCCCCNC(=O)CCCC(=O)[R2]","186.255","186.136827816","-0.96","13","0","3","2","8","72.19","C9H18N2O2","InChI=1S/C9H18N2O2/c10-6-2-3-7-11-9(13)5-1-4-8-12/h8H,1-7,10H2,(H,11,13)","RHVPBISPAJWJGG-UHFFFAOYSA-N" +"619","NCCCNC(=O)CCCC=O","[R1]NCCCNC(=O)CCCC(=O)[R2]","172.228","172.121177752","-1.32","12","0","3","2","7","72.19","C8H16N2O2","InChI=1S/C8H16N2O2/c9-5-3-6-10-8(12)4-1-2-7-11/h7H,1-6,9H2,(H,10,12)","XRFMLSFNHDXOHL-UHFFFAOYSA-N" +"620","NCCCCCNC(=O)CCCC=O","[R1]NCCCCCNC(=O)CCCC(=O)[R2]","200.282","200.15247788","-0.6","14","0","3","2","9","72.19","C10H20N2O2","InChI=1S/C10H20N2O2/c11-7-3-1-4-8-12-10(14)6-2-5-9-13/h9H,1-8,11H2,(H,12,14)","XJUKTVLMFRDALL-UHFFFAOYSA-N" +"621","O=CCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)[R2]","170.212","170.105527688","-1.57","12","1","3","1","3","49.41","C8H14N2O2","InChI=1S/C8H14N2O2/c11-7-1-2-8(12)10-5-3-9-4-6-10/h7,9H,1-6H2","DHPNOXGPTQKXSO-UHFFFAOYSA-N" +"622","NCCNC(=O)CCC=O","[R1]NCCNC(=O)CCC(=O)[R2]","144.174","144.089877624","-2.03","10","0","3","2","5","72.19","C6H12N2O2","InChI=1S/C6H12N2O2/c7-3-4-8-6(10)2-1-5-9/h5H,1-4,7H2,(H,8,10)","KJBWSGQVSDIYTF-UHFFFAOYSA-N" +"623","NCCNC(=O)COCC=O","[R1]NCCNC(=O)COCC(=O)[R2]","160.173","160.084792244","-1.99","11","0","4","2","6","81.42","C6H12N2O3","InChI=1S/C6H12N2O3/c7-1-2-8-6(10)5-11-4-3-9/h3H,1-2,4-5,7H2,(H,8,10)","FXQPSFDYDXNJOE-UHFFFAOYSA-N" +"624","O=CCCCN1C=C(COCCOCCO)N=N1","[R1]C(=O)CCCN1C=C(N=N1)COCCOCCO[R2]","257.29","257.137556088","-1.73","18","1","7","1","11","86.47","C11H19N3O4","InChI=1S/C11H19N3O4/c15-4-2-1-3-14-9-11(12-13-14)10-18-8-7-17-6-5-16/h4,9,16H,1-3,5-8,10H2","CWABEEFATYGLMY-UHFFFAOYSA-N" +"625","O=CCCCN1C=C(COCCOCCOCCO)N=N1","[R1]C(=O)CCCN1C=C(N=N1)COCCOCCOCCO[R2]","301.343","301.163770836","-1.88","21","1","8","1","14","95.7","C13H23N3O5","InChI=1S/C13H23N3O5/c17-4-2-1-3-16-11-13(14-15-16)12-21-10-9-20-8-7-19-6-5-18/h4,11,18H,1-3,5-10,12H2","YHEGHZHPIWGXTC-UHFFFAOYSA-N" +"626","O=CCOCCOCCO","[R1]C(=O)COCCOCCO[R2]","148.158","148.073558864","-1.22","10","0","4","1","7","55.76","C6H12O4","InChI=1S/C6H12O4/c7-1-3-9-5-6-10-4-2-8/h1,8H,2-6H2","UKSDOCCELISUDS-UHFFFAOYSA-N" +"627","O=CCOCCOCCOCCOCCO","[R1]C(=O)COCCOCCOCCOCCO[R2]","236.264","236.12598836","-1.52","16","0","6","1","13","74.22","C10H20O6","InChI=1S/C10H20O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h1,12H,2-10H2","YLRRZGLZQJPGIB-UHFFFAOYSA-N" +"628","O=CCCCO","[R1]C(=O)CCCO[R2]","88.106","88.052429496","-0.67","6","0","2","1","3","37.3","C4H8O2","InChI=1S/C4H8O2/c5-3-1-2-4-6/h3,6H,1-2,4H2","PIAOXUVIBAKVSP-UHFFFAOYSA-N" +"629","O=CCCCCO","[R1]C(=O)CCCCO[R2]","102.133","102.06807956","-0.31","7","0","2","1","4","37.3","C5H10O2","InChI=1S/C5H10O2/c6-4-2-1-3-5-7/h4,7H,1-3,5H2","CNRGMQRNYAIBTN-UHFFFAOYSA-N" +"630","O=CCCCCCO","[R1]C(=O)CCCCCO[R2]","116.16","116.083729624","0.05","8","0","2","1","5","37.3","C6H12O2","InChI=1S/C6H12O2/c7-5-3-1-2-4-6-8/h5,8H,1-4,6H2","FPFTWHJPEMPAGE-UHFFFAOYSA-N" +"631","O=CCCCCCCO","[R1]C(=O)CCCCCCO[R2]","130.187","130.099379688","0.59","9","0","2","1","6","37.3","C7H14O2","InChI=1S/C7H14O2/c8-6-4-2-1-3-5-7-9/h6,9H,1-5,7H2","JOXWSBFBXNGDFD-UHFFFAOYSA-N" +"632","CCCCC1=CN(CCOCCOCCOCCOCCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","373.494","373.25767122","0.98","26","1","8","0","19","76.86","C18H35N3O5","InChI=1S/C18H35N3O5/c1-3-5-6-18-17-21(20-19-18)7-8-23-11-12-25-15-16-26-14-13-24-10-9-22-4-2/h17H,3-16H2,1-2H3","GSUYJWNWMQZZGH-UHFFFAOYSA-N" +"633","CCCCC(=O)NCCOCCOCCOCC","[R1]CCCCC(=O)NCCOCCOCCOCC[R2]","261.362","261.194008344","0.83","18","0","4","1","13","56.79","C13H27NO4","InChI=1S/C13H27NO4/c1-3-5-6-13(15)14-7-8-17-11-12-18-10-9-16-4-2/h3-12H2,1-2H3,(H,14,15)","SKVWTCBCFAUHJU-UHFFFAOYSA-N" +"634","CCCCCC(=O)NCCOCCOCCOCC","[R1]CCCCCC(=O)NCCOCCOCCOCC[R2]","275.389","275.209658408","1.38","19","0","4","1","14","56.79","C14H29NO4","InChI=1S/C14H29NO4/c1-3-5-6-7-14(16)15-8-9-18-12-13-19-11-10-17-4-2/h3-13H2,1-2H3,(H,15,16)","NSRZCJUJFTZOLR-UHFFFAOYSA-N" +"635","CCCCC1=CN(CCOCCOCCOCCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCCOCCC[R2]","299.415","299.220891788","1.81","21","1","6","0","14","58.4","C15H29N3O3","InChI=1S/C15H29N3O3/c1-3-5-6-15-14-18(17-16-15)7-9-20-11-13-21-12-10-19-8-4-2/h14H,3-13H2,1-2H3","NDFAKQBEFLGODK-UHFFFAOYSA-N" +"636","CCCCC1=CN(CCOCCOCCOCCOCCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCCOCCOCCC[R2]","343.468","343.247106536","1.66","24","1","7","0","17","67.63","C17H33N3O4","InChI=1S/C17H33N3O4/c1-3-5-6-17-16-20(19-18-17)7-9-22-11-13-24-15-14-23-12-10-21-8-4-2/h16H,3-15H2,1-2H3","HVTUOIAYHRVEIG-UHFFFAOYSA-N" +"637","CCOCCOCCOCCOCCOCCOCCOCC","[R1]CCOCCOCCOCCOCCOCCOCCOCC[R2]","338.441","338.230453428","-0.07","23","0","7","0","20","64.61","C16H34O7","InChI=1S/C16H34O7/c1-3-17-5-7-19-9-11-21-13-15-23-16-14-22-12-10-20-8-6-18-4-2/h3-16H2,1-2H3","AETIPHBKCCVQJU-UHFFFAOYSA-N" +"638","NCCCOCCOCCOCCCNC(=O)CO","[R1]NCCCOCCOCCOCCCNC(=O)CO[R2]","278.349","278.184171932","-1.78","19","0","6","3","14","103.04","C12H26N2O5","InChI=1S/C12H26N2O5/c13-3-1-5-17-7-9-19-10-8-18-6-2-4-14-12(16)11-15/h15H,1-11,13H2,(H,14,16)","LPMUYWFVSIBQPT-UHFFFAOYSA-N" +"639","NCCCCCCO","[R1]NCCCCCCO[R2]","117.192","117.1153641","0.03","8","0","2","2","5","46.25","C6H15NO","InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2","SUTWPJHCRAITLU-UHFFFAOYSA-N" +"640","OCCN1C=C(CNCC2=CC=CC=C2)N=N1","[R1]OCCN1C=C(N=N1)CNCC2=CC=C(C=C2)[R2]","232.287","232.132411132","-0.16","17","2","5","2","6","62.97","C12H16N4O","InChI=1S/C12H16N4O/c17-7-6-16-10-12(14-15-16)9-13-8-11-4-2-1-3-5-11/h1-5,10,13,17H,6-9H2","GKPQACDDXDBDBA-UHFFFAOYSA-N" +"641","OCCCN1C=C(CNCC2=CC=CC=C2)N=N1","[R1]OCCCN1C=C(N=N1)CNCC2=CC=C(C=C2)[R2]","246.314","246.148061196","0.19","18","2","5","2","7","62.97","C13H18N4O","InChI=1S/C13H18N4O/c18-8-4-7-17-11-13(15-16-17)10-14-9-12-5-2-1-3-6-12/h1-3,5-6,11,14,18H,4,7-10H2","NPQOERSJJRPCOH-UHFFFAOYSA-N" +"642","OCCCCN1C=C(CNCC2=CC=CC=C2)N=N1","[R1]OCCCCN1C=C(N=N1)CNCC2=CC=C(C=C2)[R2]","260.341","260.16371126","0.55","19","2","5","2","8","62.97","C14H20N4O","InChI=1S/C14H20N4O/c19-9-5-4-8-18-12-14(16-17-18)11-15-10-13-6-2-1-3-7-13/h1-3,6-7,12,15,19H,4-5,8-11H2","HXELQKPWCCNTSR-UHFFFAOYSA-N" +"643","OCCCCCN1C=C(CNCC2=CC=CC=C2)N=N1","[R1]OCCCCCN1C=C(N=N1)CNCC2=CC=C(C=C2)[R2]","274.368","274.179361324","0.91","20","2","5","2","9","62.97","C15H22N4O","InChI=1S/C15H22N4O/c20-10-6-2-5-9-19-13-15(17-18-19)12-16-11-14-7-3-1-4-8-14/h1,3-4,7-8,13,16,20H,2,5-6,9-12H2","XHYXPJQPXQMZHW-UHFFFAOYSA-N" +"644","OCCCCCCN1C=C(CNCC2=CC=CC=C2)N=N1","[R1]OCCCCCCN1C=C(N=N1)CNCC2=CC=C(C=C2)[R2]","288.395","288.195011388","1.27","21","2","5","2","10","62.97","C16H24N4O","InChI=1S/C16H24N4O/c21-11-7-2-1-6-10-20-14-16(18-19-20)13-17-12-15-8-4-3-5-9-15/h3-5,8-9,14,17,21H,1-2,6-7,10-13H2","QMVZZMVMANFZMQ-UHFFFAOYSA-N" +"645","OCCCCCCCN1C=C(CNCC2=CC=CC=C2)N=N1","[R1]OCCCCCCCN1C=C(N=N1)CNCC2=CC=C(C=C2)[R2]","302.422","302.210661452","1.81","22","2","5","2","11","62.97","C17H26N4O","InChI=1S/C17H26N4O/c22-12-8-3-1-2-7-11-21-15-17(19-20-21)14-18-13-16-9-5-4-6-10-16/h4-6,9-10,15,18,22H,1-3,7-8,11-14H2","SMRNNCAVAQDLKA-UHFFFAOYSA-N" +"646","CCCCCCCCCCCC","[R1]CCCCCCCCCCCC[R2]","170.34","170.203450832","6.72","12","0","0","0","9","0","C12H26","InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","SNRUBQQJIBEYMU-UHFFFAOYSA-N" +"647","CCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCC[R2]","184.323","184.182715388","4.89","13","0","1","0","10","17.07","C12H24O","InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3","HFJRKMMYBMWEAD-UHFFFAOYSA-N" +"648","CCCOCCOCCOCCOCCOCCOCCOCCOCC","[R1]CCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","396.521","396.27231824","0.31","27","0","8","0","24","73.84","C19H40O8","InChI=1S/C19H40O8/c1-3-5-21-8-9-23-12-13-25-16-17-27-19-18-26-15-14-24-11-10-22-7-6-20-4-2/h3-19H2,1-2H3","PNZYVXVXQOENSX-UHFFFAOYSA-N" +"649","CCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCC[R2]","189.255","189.136493468","0.08","13","0","3","1","8","47.56","C9H19NO3","InChI=1S/C9H19NO3/c1-3-9(11)10-5-6-13-8-7-12-4-2/h3-8H2,1-2H3,(H,10,11)","QKYXHWUMMQJDMD-UHFFFAOYSA-N" +"650","CCCNC1=CC=C(OCCOCC)C=C1","[R1]CCCNC1=CC=C(C=C1)OCCOCC[R2]","223.316","223.157228912","2.99","16","1","3","1","8","30.49","C13H21NO2","InChI=1S/C13H21NO2/c1-3-9-14-12-5-7-13(8-6-12)16-11-10-15-4-2/h5-8,14H,3-4,9-11H2,1-2H3","WKDQTXUJGGIDFP-UHFFFAOYSA-N" +"651","CCCNC1=CC=C(OCCOCCOCC)C=C1","[R1]CCCNC1=CC=C(C=C1)OCCOCCOCC[R2]","267.369","267.18344366","2.84","19","1","4","1","11","39.72","C15H25NO3","InChI=1S/C15H25NO3/c1-3-9-16-14-5-7-15(8-6-14)19-13-12-18-11-10-17-4-2/h5-8,16H,3-4,9-13H2,1-2H3","CQYNWZNEZRJJIC-UHFFFAOYSA-N" +"652","CCCN1C=C(CNC2=CC=C(OCCOCC)C=C2)N=N1","[R1]CCCN1C=C(N=N1)CNC2=CC=C(C=C2)OCCOCC[R2]","304.394","304.189926008","2.22","22","2","6","1","10","61.2","C16H24N4O2","InChI=1S/C16H24N4O2/c1-3-9-20-13-15(18-19-20)12-17-14-5-7-16(8-6-14)22-11-10-21-4-2/h5-8,13,17H,3-4,9-12H2,1-2H3","CVYQFNNRJNFSIS-UHFFFAOYSA-N" +"653","CCCN1C=C(CNC2=CC=C(OCCOCCOCC)C=C2)N=N1","[R1]CCCN1C=C(N=N1)CNC2=CC=C(C=C2)OCCOCCOCC[R2]","348.447","348.216140756","2.07","25","2","7","1","13","70.43","C18H28N4O3","InChI=1S/C18H28N4O3/c1-3-9-22-15-17(20-21-22)14-19-16-5-7-18(8-6-16)25-13-12-24-11-10-23-4-2/h5-8,15,19H,3-4,9-14H2,1-2H3","YXNMWXZHLHSOFQ-UHFFFAOYSA-N" +"654","CCCCCCNC=O","[R1]C(=O)NCCCCCC[R2]","129.203","129.1153641","2.48","9","0","1","1","6","29.1","C7H15NO","InChI=1S/C7H15NO/c1-2-3-4-5-6-8-7-9/h7H,2-6H2,1H3,(H,8,9)","NHTXRWUMLXSOGJ-UHFFFAOYSA-N" +"655","O=CNCCOCCOCCO","[R1]C(=O)NCCOCCOCCO[R2]","177.2","177.10010796","-0.84","12","0","4","2","9","67.79","C7H15NO4","InChI=1S/C7H15NO4/c9-2-4-12-6-5-11-3-1-8-7-10/h7,9H,1-6H2,(H,8,10)","UZVKVPOLCGMMJN-UHFFFAOYSA-N" +"656","CCOCCOCCOCCOCCOCC=O","[R1]CCOCCOCCOCCOCCOCC(=O)[R2]","264.318","264.157288488","-0.61","18","0","6","0","15","63.22","C12H24O6","InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h3H,2,4-12H2,1H3","CWLPBNKOWOZCQP-UHFFFAOYSA-N" +"657","CCCCCCCN","[R1]NCCCCCCC[R2]","115.22","115.136099544","2.16","8","0","1","1","5","26.02","C7H17N","InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3","WJYIASZWHGOTOU-UHFFFAOYSA-N" +"658","CCCCCCOCCOCC","[R1]CCCCCCOCCOCC[R2]","174.284","174.161979944","2.63","12","0","2","0","9","18.46","C10H22O2","InChI=1S/C10H22O2/c1-3-5-6-7-8-12-10-9-11-4-2/h3-10H2,1-2H3","CMZCBYJFESJOFV-UHFFFAOYSA-N" +"659","CCCCCCOCCOCCOCCOCCO","[R1]CCCCCCOCCOCCOCCOCCO[R2]","278.389","278.20932406","1.29","19","0","5","1","16","57.15","C14H30O5","InChI=1S/C14H30O5/c1-2-3-4-5-7-16-9-11-18-13-14-19-12-10-17-8-6-15/h15H,2-14H2,1H3","VUEUVIPIBVJLCY-UHFFFAOYSA-N" +"660","COCCOCCOCCOCCOCCO","[R1]COCCOCCOCCOCCOCCO[R2]","252.307","252.157288488","-1.2","17","0","6","1","14","66.38","C11H24O6","InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3","SLNYBUIEAMRFSZ-UHFFFAOYSA-N" +"661","CCCCOCCOCCOCCOCCO","[R1]CCCCOCCOCCOCCOCCO[R2]","250.335","250.178023932","0.2","17","0","5","1","14","57.15","C12H26O5","InChI=1S/C12H26O5/c1-2-3-5-14-7-9-16-11-12-17-10-8-15-6-4-13/h13H,2-12H2,1H3","MXVMODFDROLTFD-UHFFFAOYSA-N" +"662","CC(C)CCCOCCOCCOCCOCCO","[R1]C(C)(C)CCCOCCOCCOCCOCCO[R2]","278.389","278.20932406","1","19","0","5","1","15","57.15","C14H30O5","InChI=1S/C14H30O5/c1-14(2)4-3-6-16-8-10-18-12-13-19-11-9-17-7-5-15/h14-15H,3-13H2,1-2H3","FVNOIEMNRONTEK-UHFFFAOYSA-N" +"663","COCCOCCOCCOCCO","[R1]COCCOCCOCCOCCO[R2]","208.254","208.13107374","-1.05","14","0","5","1","11","57.15","C9H20O5","InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3","ZNYRFEPBTVGZDN-UHFFFAOYSA-N" +"664","COCCOCCOCCO","[R1]COCCOCCOCCO[R2]","164.201","164.104858992","-0.9","11","0","4","1","8","47.92","C7H16O4","InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3","JLGLQAWTXXGVEM-UHFFFAOYSA-N" +"665","CCC1=CN(CCOCCOCCOCCOCCOCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOCCOCCO[R2]","361.439","361.221285712","-0.97","25","1","9","1","18","97.09","C16H31N3O6","InChI=1S/C16H31N3O6/c1-2-16-15-19(18-17-16)3-5-21-7-9-23-11-13-25-14-12-24-10-8-22-6-4-20/h15,20H,2-14H2,1H3","IRFBBMPVJLKBGZ-UHFFFAOYSA-N" +"666","CCC1=CN(CCOCCOCCOCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCO[R2]","273.333","273.168856216","-0.67","19","1","7","1","12","78.63","C12H23N3O4","InChI=1S/C12H23N3O4/c1-2-12-11-15(14-13-12)3-5-17-7-9-19-10-8-18-6-4-16/h11,16H,2-10H2,1H3","OWGQNMNFCUTSGC-UHFFFAOYSA-N" +"667","CCC1=CN(CCOCCOCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCO[R2]","229.28","229.142641468","-0.52","16","1","6","1","9","69.4","C10H19N3O3","InChI=1S/C10H19N3O3/c1-2-10-9-13(12-11-10)3-5-15-7-8-16-6-4-14/h9,14H,2-8H2,1H3","XEUGWMQNMWTUKF-UHFFFAOYSA-N" +"668","CCC1=CN(CCOCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCO[R2]","185.227","185.11642672","-0.38","13","1","5","1","6","60.17","C8H15N3O2","InChI=1S/C8H15N3O2/c1-2-8-7-11(10-9-8)3-5-13-6-4-12/h7,12H,2-6H2,1H3","LQQLIFHJYQZQOT-UHFFFAOYSA-N" +"669","CCC1=CN(CCOCCOCCOCCOC(=O)NCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOC(=O)NCCO[R2]","360.411","360.200884616","-0.95","25","1","9","2","15","116.96","C15H28N4O6","InChI=1S/C15H28N4O6/c1-2-14-13-19(18-17-14)4-6-22-7-8-23-9-10-24-11-12-25-15(21)16-3-5-20/h13,20H,2-12H2,1H3,(H,16,21)","MFATVXPNYNAXJA-UHFFFAOYSA-N" +"670","CCC1=CN(CCOCCOCCOC(=O)NCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOC(=O)NCCO[R2]","316.358","316.174669868","-0.81","22","1","8","2","12","107.73","C13H24N4O5","InChI=1S/C13H24N4O5/c1-2-12-11-17(16-15-12)4-6-20-7-8-21-9-10-22-13(19)14-3-5-18/h11,18H,2-10H2,1H3,(H,14,19)","JKLJYBMEECRFBU-UHFFFAOYSA-N" +"671","CCC1=CN(CCOCCOC(=O)NCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOC(=O)NCCO[R2]","272.305","272.14845512","-0.66","19","1","7","2","9","98.5","C11H20N4O4","InChI=1S/C11H20N4O4/c1-2-10-9-15(14-13-10)4-6-18-7-8-19-11(17)12-3-5-16/h9,16H,2-8H2,1H3,(H,12,17)","POYTYACNRWCRMP-UHFFFAOYSA-N" +"672","CCC1=CN(CCOCCOCCOCCOCCOCCOC(=O)NCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOCCOCCOC(=O)NCCO[R2]","448.517","448.253314112","-1.25","31","1","11","2","21","135.42","C19H36N4O8","InChI=1S/C19H36N4O8/c1-2-18-17-23(22-21-18)4-6-26-7-8-27-9-10-28-11-12-29-13-14-30-15-16-31-19(25)20-3-5-24/h17,24H,2-16H2,1H3,(H,20,25)","ZPMPGBDPRYIRPZ-UHFFFAOYSA-N" +"673","CCCCCCCCNC(=O)CO","[R1]CCCCCCCCNC(=O)CO[R2]","187.283","187.157228912","2.3","13","0","2","2","8","49.33","C10H21NO2","InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-11-10(13)9-12/h12H,2-9H2,1H3,(H,11,13)","PWGOKBGNJNLIDS-UHFFFAOYSA-N" +"674","CCCOCCOCCOCCCNC(=O)CO","[R1]CCCOCCOCCOCCCNC(=O)CO[R2]","263.334","263.1732729","-0.3","18","0","5","2","13","77.02","C12H25NO5","InChI=1S/C12H25NO5/c1-2-5-16-7-9-18-10-8-17-6-3-4-13-12(15)11-14/h14H,2-11H2,1H3,(H,13,15)","BBDDYLXZIGBXQL-UHFFFAOYSA-N" +"675","CCCCCCCCNC(=O)C1=CC=C(C)C=C1","[R1]CCCCCCCCNC(=O)C1=CC=C(C=C1)C[R2]","247.382","247.19361442","4.98","18","1","1","1","8","29.1","C16H25NO","InChI=1S/C16H25NO/c1-3-4-5-6-7-8-13-17-16(18)15-11-9-14(2)10-12-15/h9-12H,3-8,13H2,1-2H3,(H,17,18)","YLOQYJXWAPFPMJ-UHFFFAOYSA-N" +"676","CCCCCCNC=O","[R1]CCCCCCNC(=O)[R2]","129.203","129.1153641","2.48","9","0","1","1","6","29.1","C7H15NO","InChI=1S/C7H15NO/c1-2-3-4-5-6-8-7-9/h7H,2-6H2,1H3,(H,8,9)","NHTXRWUMLXSOGJ-UHFFFAOYSA-N" +"677","CCCCCCCCNC=O","[R1]CCCCCCCCNC(=O)[R2]","157.257","157.146664228","3.56","11","0","1","1","8","29.1","C9H19NO","InChI=1S/C9H19NO/c1-2-3-4-5-6-7-8-10-9-11/h9H,2-8H2,1H3,(H,10,11)","ZBWPKQRQZDZVSF-UHFFFAOYSA-N" +"678","COCCOCCOCCN1C=C(CC=O)N=N1","[R1]C(=O)CC1=CN(N=N1)CCOCCOCCOC[R2]","257.29","257.137556088","-1.39","18","1","7","0","11","75.47","C11H19N3O4","InChI=1S/C11H19N3O4/c1-16-6-7-18-9-8-17-5-3-14-10-11(2-4-15)12-13-14/h4,10H,2-3,5-9H2,1H3","UDQPFKUVGNTGHJ-UHFFFAOYSA-N" +"679","CN(CC=O)CCNC(=O)CO","[R1]C(=O)CN(C)CCNC(=O)CO[R2]","174.2","174.100442308","-1.54","12","0","4","2","6","69.64","C7H14N2O3","InChI=1S/C7H14N2O3/c1-9(4-5-10)3-2-8-7(12)6-11/h5,11H,2-4,6H2,1H3,(H,8,12)","XWRCNXZASLPYBQ-UHFFFAOYSA-N" +"680","O=CCNCCOCCOCCOCCNC(=O)CO","[R1]C(=O)CNCCOCCOCCOCCNC(=O)CO[R2]","292.332","292.163436488","-2.45","20","0","7","3","15","106.12","C12H24N2O6","InChI=1S/C12H24N2O6/c15-4-1-13-2-5-18-7-9-20-10-8-19-6-3-14-12(17)11-16/h4,13,16H,1-3,5-11H2,(H,14,17)","HBFMQYKFJKCGBG-UHFFFAOYSA-N" +"681","O=CCNCCCCNC(=O)CO","[R1]C(=O)CNCCCCNC(=O)CO[R2]","188.227","188.116092372","-1.3","13","0","4","3","8","78.43","C8H16N2O3","InChI=1S/C8H16N2O3/c11-6-5-9-3-1-2-4-10-8(13)7-12/h6,9,12H,1-5,7H2,(H,10,13)","LYCLRJBFYCMHGF-UHFFFAOYSA-N" +"682","CC(=O)NCCN(C)CC=O","[R1]C(=O)CN(C)CCNC(=O)C[R2]","158.201","158.105527688","-0.89","11","0","3","1","5","49.41","C7H14N2O2","InChI=1S/C7H14N2O2/c1-7(11)8-3-4-9(2)5-6-10/h6H,3-5H2,1-2H3,(H,8,11)","RDDOXWPLJUWKHY-UHFFFAOYSA-N" +"683","CCCCCOCCCOC","[R1]CCCCCOCCCOC[R2]","160.257","160.14632988","2.08","11","0","2","0","8","18.46","C9H20O2","InChI=1S/C9H20O2/c1-3-4-5-8-11-9-6-7-10-2/h3-9H2,1-2H3","SRNPGWZFBBKXEF-UHFFFAOYSA-N" +"684","COCCCOCCN1CCCCC1","[R1]C1CCN(CC1)CCOCCCOC[R2]","201.31","201.172878976","1.17","14","1","3","0","7","21.7","C11H23NO2","InChI=1S/C11H23NO2/c1-13-9-5-10-14-11-8-12-6-3-2-4-7-12/h2-11H2,1H3","GJFTZLWOCFLINT-UHFFFAOYSA-N" +"685","COCCCCCO","[R1]OCCCCCOC[R2]","118.176","118.099379688","0.47","8","0","2","1","5","29.46","C6H14O2","InChI=1S/C6H14O2/c1-8-6-4-2-3-5-7/h7H,2-6H2,1H3","OMNKOGMRWWOOFR-UHFFFAOYSA-N" +"686","COCCCCCN","[R1]NCCCCCOC[R2]","117.192","117.1153641","0.21","8","0","2","1","5","35.25","C6H15NO","InChI=1S/C6H15NO/c1-8-6-4-2-3-5-7/h2-7H2,1H3","DMRHQYSRQGGRCK-UHFFFAOYSA-N" +"687","COCCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CCOC[R2]","136.194","136.088815004","2.03","10","1","1","0","3","9.23","C9H12O","InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3","CQLYXIUHVFRXLT-UHFFFAOYSA-N" +"688","COCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)COC[R2]","122.167","122.07316494","1.57","9","1","1","0","2","9.23","C8H10O","InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3","GQKZBCPTCWJTAS-UHFFFAOYSA-N" +"689","CCOCCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCCOCC[R2]","233.308","233.162708216","-0.06","16","0","4","1","11","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-3-11(13)12-5-6-15-9-10-16-8-7-14-4-2/h3-10H2,1-2H3,(H,12,13)","DQKOWFBYHIENAP-UHFFFAOYSA-N" +"690","CCCOCCCCCO","[R1]OCCCCCOCCC[R2]","146.23","146.130679816","1.36","10","0","2","1","7","29.46","C8H18O2","InChI=1S/C8H18O2/c1-2-7-10-8-5-3-4-6-9/h9H,2-8H2,1H3","YAWHDVYIZZNQLG-UHFFFAOYSA-N" +"691","CCCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCCC[R2]","164.248","164.120115132","3.69","12","1","1","0","5","9.23","C11H16O","InChI=1S/C11H16O/c1-2-3-7-10-12-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3","HPUOAJPGWQQRNT-UHFFFAOYSA-N" +"692","CCOCCOCCOCCOCCOC1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)OCCOCCOCCOCCOCC[R2]","313.394","313.188922964","0.99","22","1","6","1","14","72.17","C16H27NO5","InChI=1S/C16H27NO5/c1-2-18-7-8-19-9-10-20-11-12-21-13-14-22-16-5-3-15(17)4-6-16/h3-6H,2,7-14,17H2,1H3","RLLXXZFEMFANLF-UHFFFAOYSA-N" +"693","CCOCCOC1=CC=C([C@H](C)N)C=C1","[R1]N[C@@H](C)C1=CC=C(C=C1)OCCOCC[R2]","209.289","209.141578848","1.37","15","1","3","1","6","44.48","C12H19NO2","InChI=1S/C12H19NO2/c1-3-14-8-9-15-12-6-4-11(5-7-12)10(2)13/h4-7,10H,3,8-9,13H2,1-2H3/t10-/m0/s1","VDYRRXUKQOWKRN-JTQLQIEISA-N" +"694","CCOCCN1CCCCC1CNC=O","[R1]C(=O)NCC1CCCCN1CCOCC[R2]","214.309","214.168127944","1.31","15","1","3","1","7","41.57","C11H22N2O2","InChI=1S/C11H22N2O2/c1-2-15-8-7-13-6-4-3-5-11(13)9-12-10-14/h10-11H,2-9H2,1H3,(H,12,14)","PYZSMHZTVRAXMP-UHFFFAOYSA-N" +"695","CCNCCOCCN","[R1]NCCOCCNCC[R2]","132.207","132.126263132","-0.93","9","0","3","2","6","47.28","C6H16N2O","InChI=1S/C6H16N2O/c1-2-8-4-6-9-5-3-7/h8H,2-7H2,1H3","VQUWJUIPMCCLSD-UHFFFAOYSA-N" +"696","CCCOCCOCCN(C)C=O","[R1]C(=O)N(C)CCOCCOCCC[R2]","189.255","189.136493468","0.88","13","0","3","0","9","38.77","C9H19NO3","InChI=1S/C9H19NO3/c1-3-5-12-7-8-13-6-4-10(2)9-11/h9H,3-8H2,1-2H3","HSUUAHXXMSJDIC-UHFFFAOYSA-N" +"697","CCCOCCOCCN","[R1]NCCOCCOCCC[R2]","147.218","147.125928784","-0.12","10","0","3","1","7","44.48","C7H17NO2","InChI=1S/C7H17NO2/c1-2-4-9-6-7-10-5-3-8/h2-8H2,1H3","UPYSGFWVMLQLGJ-UHFFFAOYSA-N" +"698","NCCOCCOCCN1CCCCC1","[R1]NCCOCCOCCN1CCC(CC1)[R2]","216.325","216.183778008","-0.13","15","1","4","1","8","47.72","C11H24N2O2","InChI=1S/C11H24N2O2/c12-4-8-14-10-11-15-9-7-13-5-2-1-3-6-13/h1-12H2","SYZCJSVGJSTZHP-UHFFFAOYSA-N" +"699","CCOCCN1CCOC(CNC)C1","[R1]CNCC1CN(CCO1)CCOCC[R2]","202.298","202.168127944","-0.25","14","1","4","1","6","33.73","C10H22N2O2","InChI=1S/C10H22N2O2/c1-3-13-6-4-12-5-7-14-10(9-12)8-11-2/h10-11H,3-9H2,1-2H3","BBGHDSWTIVBDJG-UHFFFAOYSA-N" +"700","CCCOCCOCCN(C)C","[R1]CN(C)CCOCCOCCC[R2]","175.272","175.157228912","0.86","12","0","3","0","8","21.7","C9H21NO2","InChI=1S/C9H21NO2/c1-4-6-11-8-9-12-7-5-10(2)3/h4-9H2,1-3H3","ZLIFDEDLYLCCGA-UHFFFAOYSA-N" +"701","CCCOCCN(C)C","[R1]CN(C)CCOCCC[R2]","131.219","131.131014164","1.01","9","0","2","0","5","12.47","C7H17NO","InChI=1S/C7H17NO/c1-4-6-9-7-5-8(2)3/h4-7H2,1-3H3","DARJCOYDJSZUAC-UHFFFAOYSA-N" +"702","CN1CCN(CCOCCOCCO)CC1","[R1]CN1CCN(CC1)CCOCCOCCO[R2]","232.324","232.178692628","-0.9","16","1","5","1","8","45.17","C11H24N2O3","InChI=1S/C11H24N2O3/c1-12-2-4-13(5-3-12)6-8-15-10-11-16-9-7-14/h14H,2-11H2,1H3","ORNJSISNUBXZAT-UHFFFAOYSA-N" +"703","CN1CCN(CCOCCOCCOCCO)CC1","[R1]CN1CCN(CC1)CCOCCOCCOCCO[R2]","276.377","276.204907376","-1.05","19","1","6","1","11","54.4","C13H28N2O4","InChI=1S/C13H28N2O4/c1-14-2-4-15(5-3-14)6-8-17-10-12-19-13-11-18-9-7-16/h16H,2-13H2,1H3","AHDKSJCZGIBPOH-UHFFFAOYSA-N" +"704","CN1CCN(CC2CCNCC2)CC1","[R1]CN1CCN(CC1)CC2CCN(CC2)[R2]","197.326","197.189197736","0.39","14","2","3","1","2","18.51","C11H23N3","InChI=1S/C11H23N3/c1-13-6-8-14(9-7-13)10-11-2-4-12-5-3-11/h11-12H,2-10H2,1H3","MIRBDUREIHMEMK-UHFFFAOYSA-N" +"705","CCOCCO","[R1]CCOCCO[R2]","90.122","90.06807956","-0.24","6","0","2","1","3","29.46","C4H10O2","InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3","ZNQVEEAIQZEUHB-UHFFFAOYSA-N" +"706","CN1CCN(CC2CCC(O)CC2)CC1","[R1]CN1CCN(CC1)CC2CCC(CC2)O[R2]","212.337","212.188863388","0.92","15","2","3","1","2","26.71","C12H24N2O","InChI=1S/C12H24N2O/c1-13-6-8-14(9-7-13)10-11-2-4-12(15)5-3-11/h11-12,15H,2-10H2,1H3","ARPHSRLZPCLRNY-UHFFFAOYSA-N" +"707","COCCCOCCO","[R1]OCCOCCCOC[R2]","134.175","134.094294308","-0.4","9","0","3","1","6","38.69","C6H14O3","InChI=1S/C6H14O3/c1-8-4-2-5-9-6-3-7/h7H,2-6H2,1H3","YYIOSNBPOLUPST-UHFFFAOYSA-N" +"708","COCCCOCCCO","[R1]OCCCOCCCOC[R2]","148.202","148.109944372","-0.04","10","0","3","1","7","38.69","C7H16O3","InChI=1S/C7H16O3/c1-9-5-3-7-10-6-2-4-8/h8H,2-7H2,1H3","QCAHUFWKIQLBNB-UHFFFAOYSA-N" +"709","COCCOCCC(F)(F)CCO","[R1]OCCC(CCOCCOC[R2])(F)F","198.209","198.106750812","0.63","13","0","3","1","8","38.69","C8H16F2O3","InChI=1S/C8H16F2O3/c1-12-6-7-13-5-3-8(9,10)2-4-11/h11H,2-7H2,1H3","YSHKLLQWEMCYRM-UHFFFAOYSA-N" +"710","COCCOCCCCCO","[R1]OCCCCCOCCOC[R2]","162.229","162.125594436","0.32","11","0","3","1","8","38.69","C8H18O3","InChI=1S/C8H18O3/c1-10-7-8-11-6-4-2-3-5-9/h9H,2-8H2,1H3","NTXQMKIQPXFSAA-UHFFFAOYSA-N" +"711","COCCOCCOCCOCCN(C)C(=O)CCN","[R1]NCCC(=O)N(C)CCOCCOCCOCCOC[R2]","292.376","292.199821996","-1.87","20","0","6","1","14","83.25","C13H28N2O5","InChI=1S/C13H28N2O5/c1-15(13(16)3-4-14)5-6-18-9-10-20-12-11-19-8-7-17-2/h3-12,14H2,1-2H3","DEPUURDOWPFPKV-UHFFFAOYSA-N" +"712","COCCOCCOCCOCCOCCN(C)C(=O)CCN","[R1]NCCC(=O)N(C)CCOCCOCCOCCOCCOC[R2]","336.429","336.226036744","-2.02","23","0","7","1","17","92.48","C15H32N2O6","InChI=1S/C15H32N2O6/c1-17(15(18)3-4-16)5-6-20-9-10-22-13-14-23-12-11-21-8-7-19-2/h3-14,16H2,1-2H3","QSEIYFPGGDEASH-UHFFFAOYSA-N" +"713","CCOCCOCCOCCN(C)C(=O)CCN","[R1]NCCC(=O)N(C)CCOCCOCCOCC[R2]","262.35","262.189257312","-1.36","18","0","5","1","12","74.02","C12H26N2O4","InChI=1S/C12H26N2O4/c1-3-16-8-9-18-11-10-17-7-6-14(2)12(15)4-5-13/h3-11,13H2,1-2H3","JAPQVSRYVVVHLP-UHFFFAOYSA-N" +"714","CN(CCOCCOCCOCCOCCO)C(=O)CCN","[R1]NCCC(=O)N(C)CCOCCOCCOCCOCCO[R2]","322.402","322.21038668","-2.56","22","0","7","2","16","103.48","C14H30N2O6","InChI=1S/C14H30N2O6/c1-16(14(18)2-3-15)4-6-19-8-10-21-12-13-22-11-9-20-7-5-17/h17H,2-13,15H2,1H3","FWQUOUJESIJPDG-UHFFFAOYSA-N" +"715","CCNC(=O)CC=O","[R1]C(=O)CC(=O)NCC[R2]","115.132","115.063328528","-0.46","8","0","2","1","3","46.17","C5H9NO2","InChI=1S/C5H9NO2/c1-2-6-5(8)3-4-7/h4H,2-3H2,1H3,(H,6,8)","CNSQBBYLYQXGGP-UHFFFAOYSA-N" +"716","CCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCC[R2]","129.159","129.078978592","0.07","9","0","2","1","4","46.17","C6H11NO2","InChI=1S/C6H11NO2/c1-2-4-7-6(9)3-5-8/h5H,2-4H2,1H3,(H,7,9)","DWERFNSKTADUGD-UHFFFAOYSA-N" +"717","CCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCC[R2]","143.186","143.094628656","0.42","10","0","2","1","5","46.17","C7H13NO2","InChI=1S/C7H13NO2/c1-2-3-5-8-7(10)4-6-9/h6H,2-5H2,1H3,(H,8,10)","PVWAVSAIGBNVEN-UHFFFAOYSA-N" +"718","CCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCC[R2]","157.213","157.11027872","0.96","11","0","2","1","6","46.17","C8H15NO2","InChI=1S/C8H15NO2/c1-2-3-4-6-9-8(11)5-7-10/h7H,2-6H2,1H3,(H,9,11)","ITVQKZMUSBWQBQ-UHFFFAOYSA-N" +"719","CCCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCCC[R2]","171.24","171.125928784","1.51","12","0","2","1","7","46.17","C9H17NO2","InChI=1S/C9H17NO2/c1-2-3-4-5-7-10-9(12)6-8-11/h8H,2-7H2,1H3,(H,10,12)","AUSHRFGMUIXPMZ-UHFFFAOYSA-N" +"720","CCCCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCCCC[R2]","185.267","185.141578848","2.05","13","0","2","1","8","46.17","C10H19NO2","InChI=1S/C10H19NO2/c1-2-3-4-5-6-8-11-10(13)7-9-12/h9H,2-8H2,1H3,(H,11,13)","ZILMYZIAGQKVFP-UHFFFAOYSA-N" +"721","CCCCCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCCCCC[R2]","199.294","199.157228912","2.59","14","0","2","1","9","46.17","C11H21NO2","InChI=1S/C11H21NO2/c1-2-3-4-5-6-7-9-12-11(14)8-10-13/h10H,2-9H2,1H3,(H,12,14)","SNNNCFJLPODPQU-UHFFFAOYSA-N" +"722","CCCCCCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCCCCCC[R2]","213.321","213.172878976","3.13","15","0","2","1","10","46.17","C12H23NO2","InChI=1S/C12H23NO2/c1-2-3-4-5-6-7-8-10-13-12(15)9-11-14/h11H,2-10H2,1H3,(H,13,15)","QWMZZSBBFSTZQM-UHFFFAOYSA-N" +"723","CCCCCCCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCCCCCCC[R2]","227.348","227.18852904","3.67","16","0","2","1","11","46.17","C13H25NO2","InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-9-11-14-13(16)10-12-15/h12H,2-11H2,1H3,(H,14,16)","TWAZOSXOKOSESD-UHFFFAOYSA-N" +"724","CCCCCCCCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCCCCCCCC[R2]","241.375","241.204179104","4.21","17","0","2","1","12","46.17","C14H27NO2","InChI=1S/C14H27NO2/c1-2-3-4-5-6-7-8-9-10-12-15-14(17)11-13-16/h13H,2-12H2,1H3,(H,15,17)","BVGSZJINMRFREK-UHFFFAOYSA-N" +"725","CCCCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCCCC[R2]","241.375","241.204179104","3.41","17","0","2","1","12","46.17","C14H27NO2","InChI=1S/C14H27NO2/c1-2-3-4-5-6-7-8-9-12-15-14(17)11-10-13-16/h13H,2-12H2,1H3,(H,15,17)","MTRKRZOEMQQXBU-UHFFFAOYSA-N" +"726","CCCCCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCCCCC[R2]","255.402","255.219829168","3.95","18","0","2","1","13","46.17","C15H29NO2","InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-8-9-10-13-16-15(18)12-11-14-17/h14H,2-13H2,1H3,(H,16,18)","AMXCHGPKQNMCCQ-UHFFFAOYSA-N" +"727","CCCCCCCCCCCNC(=O)CCCC=O","[R1]C(=O)CCCC(=O)NCCCCCCCCCCC[R2]","269.429","269.235479232","4.31","19","0","2","1","14","46.17","C16H31NO2","InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-11-14-17-16(19)13-10-12-15-18/h15H,2-14H2,1H3,(H,17,19)","GKYGBGKPALXWAX-UHFFFAOYSA-N" +"728","COCCOCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCOCCOC[R2]","247.291","247.141972772","-1.53","17","0","5","1","12","73.86","C11H21NO5","InChI=1S/C11H21NO5/c1-15-7-8-17-10-9-16-6-4-12-11(14)3-2-5-13/h5H,2-4,6-10H2,1H3,(H,12,14)","FWZIDJPEAIKIRE-UHFFFAOYSA-N" +"729","CCOCCOCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCOCCOCC[R2]","261.318","261.157622836","-1.17","18","0","5","1","13","73.86","C12H23NO5","InChI=1S/C12H23NO5/c1-2-16-8-9-18-11-10-17-7-5-13-12(15)4-3-6-14/h6H,2-5,7-11H2,1H3,(H,13,15)","LGBVNQAEIUSEGZ-UHFFFAOYSA-N" +"730","CCOCCOCCOCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCOCCOCCOCC[R2]","305.371","305.183837584","-1.32","21","0","6","1","16","83.09","C14H27NO6","InChI=1S/C14H27NO6/c1-2-18-8-9-20-12-13-21-11-10-19-7-5-15-14(17)4-3-6-16/h6H,2-5,7-13H2,1H3,(H,15,17)","LVWSUIJNUPKSOQ-UHFFFAOYSA-N" +"731","CCCCCCCCCCN1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)CCCCCCCCCC[R2]","268.445","268.251463644","4.11","19","1","3","0","11","23.55","C16H32N2O","InChI=1S/C16H32N2O/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)15-16-19/h16H,2-15H2,1H3","NEDMKGHXZIHEOA-UHFFFAOYSA-N" +"732","CCCCCCCCCCCN1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)CCCCCCCCCCC[R2]","282.472","282.267113708","4.65","20","1","3","0","12","23.55","C17H34N2O","InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-9-10-11-18-12-14-19(15-13-18)16-17-20/h17H,2-16H2,1H3","NGHBSVFOXOQHEK-UHFFFAOYSA-N" +"733","CCCCCCCCN1CCN(C(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)N1CCN(CC1)CCCCCCCC[R2]","282.428","282.2307282","2.32","20","1","3","0","10","40.62","C16H30N2O2","InChI=1S/C16H30N2O2/c1-2-3-4-5-6-7-10-17-11-13-18(14-12-17)16(20)9-8-15-19/h15H,2-14H2,1H3","QKQKJQVNDQREQU-UHFFFAOYSA-N" +"734","CCCCCCCCCN1CCN(C(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)N1CCN(CC1)CCCCCCCCC[R2]","296.455","296.246378264","2.86","21","1","3","0","11","40.62","C17H32N2O2","InChI=1S/C17H32N2O2/c1-2-3-4-5-6-7-8-11-18-12-14-19(15-13-18)17(21)10-9-16-20/h16H,2-15H2,1H3","FCGQTZDAHVECBX-UHFFFAOYSA-N" +"735","CCCCCCCOC1=CC=C(NC(=O)CCC=O)C=C1","[R1]C(=O)CCC(=O)NC1=CC=C(C=C1)OCCCCCCC[R2]","291.391","291.18344366","3.31","21","1","3","1","11","55.4","C17H25NO3","InChI=1S/C17H25NO3/c1-2-3-4-5-6-14-21-16-11-9-15(10-12-16)18-17(20)8-7-13-19/h9-13H,2-8,14H2,1H3,(H,18,20)","QNXNMFGSQVNMIC-UHFFFAOYSA-N" +"736","CCCCN1CCN(CCCCNC(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)NCCCCN1CCN(CC1)CCCC[R2]","297.443","297.241627232","0.72","21","1","4","1","11","52.65","C16H31N3O2","InChI=1S/C16H31N3O2/c1-2-3-9-18-11-13-19(14-12-18)10-5-4-8-17-16(21)7-6-15-20/h15H,2-14H2,1H3,(H,17,21)","GPIIUCXHISRUGD-UHFFFAOYSA-N" +"737","CCOCCOCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCOCCOCC[R2]","228.252","228.122240372","-1.1","16","1","6","1","8","92.26","C9H16N4O3","InChI=1S/C9H16N4O3/c1-2-15-5-6-16-4-3-13-7-8(9(10)14)11-12-13/h7H,2-6H2,1H3,(H2,10,14)","VIPMOOADDACLIH-UHFFFAOYSA-N" +"738","CCOC1=CC=C(/N=N/C2=CC=C(C=O)C=C2)C=C1","[R1]CCOC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)C(=O)[R2]","254.289","254.105527688","3.5","19","2","4","0","5","51.02","C15H14N2O2","InChI=1S/C15H14N2O2/c1-2-19-15-9-7-14(8-10-15)17-16-13-5-3-12(11-18)4-6-13/h3-11H,2H2,1H3/b17-16+","YDVIPWQIWQDCOL-WUKNDPDISA-N" +"739","CCCOC1=CC=C(/N=N/C2=CC=C(C=O)C=C2)C=C1","[R1]CCCOC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)C(=O)[R2]","268.316","268.121177752","4.03","20","2","4","0","6","51.02","C16H16N2O2","InChI=1S/C16H16N2O2/c1-2-11-20-16-9-7-15(8-10-16)18-17-14-5-3-13(12-19)4-6-14/h3-10,12H,2,11H2,1H3/b18-17+","BNAYKHHBJGUGEU-ISLYRVAYSA-N" +"740","CCCCOC1=CC=C(/N=N/C2=CC=C(C=O)C=C2)C=C1","[R1]CCCCOC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)C(=O)[R2]","282.343","282.136827816","4.38","21","2","4","0","7","51.02","C17H18N2O2","InChI=1S/C17H18N2O2/c1-2-3-12-21-17-10-8-16(9-11-17)19-18-15-6-4-14(13-20)5-7-15/h4-11,13H,2-3,12H2,1H3/b19-18+","FWBXPKPOECYWPJ-VHEBQXMUSA-N" +"741","CCCCCOC1=CC=C(/N=N/C2=CC=C(C=O)C=C2)C=C1","[R1]CCCCCOC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)C(=O)[R2]","296.37","296.15247788","4.92","22","2","4","0","8","51.02","C18H20N2O2","InChI=1S/C18H20N2O2/c1-2-3-4-13-22-18-11-9-17(10-12-18)20-19-16-7-5-15(14-21)6-8-16/h5-12,14H,2-4,13H2,1H3/b20-19+","SHUJZLJCZICRKA-FMQUCBEESA-N" +"742","CCCCCCOC1=CC=C(/N=N/C2=CC=C(C=O)C=C2)C=C1","[R1]CCCCCCOC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)C(=O)[R2]","310.397","310.168127944","5.47","23","2","4","0","9","51.02","C19H22N2O2","InChI=1S/C19H22N2O2/c1-2-3-4-5-14-23-19-12-10-18(11-13-19)21-20-17-8-6-16(15-22)7-9-17/h6-13,15H,2-5,14H2,1H3/b21-20+","WSUPCNHPNYJESO-QZQOTICOSA-N" +"743","O=CC1=CC(F)=C(/N=N/C2=C(F)C=CC=C2F)C(F)=C1","[R1]C(=O)C1=CC(=C(C(=C1)F)/N=N/C2=C(C=C(C=C2F)[R2])F)F","282.196","282.041625692","3.56","20","2","3","0","3","41.79","C13H6F4N2O","InChI=1S/C13H6F4N2O/c14-8-2-1-3-9(15)12(8)18-19-13-10(16)4-7(6-20)5-11(13)17/h1-6H/b19-18+","PUDWNQLFAIUHLK-VHEBQXMUSA-N" +"744","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCN","[R1]NCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","282.3","282.132805056","0.9","20","1","7","3","8","119.02","C12H18N4O4","InChI=1S/C12H18N4O4/c1-18-9-5-8(16-14)6-10(19-2)12(9)20-7-11(17)15-4-3-13/h5-6,14H,3-4,7,13H2,1-2H3,(H,15,17)","RNABUUZQSVDBHF-UHFFFAOYSA-N" +"745","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCN","[R1]NCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","296.327","296.14845512","1.26","21","1","7","3","9","119.02","C13H20N4O4","InChI=1S/C13H20N4O4/c1-19-10-6-9(17-15)7-11(20-2)13(10)21-8-12(18)16-5-3-4-14/h6-7,15H,3-5,8,14H2,1-2H3,(H,16,18)","WKQAPJVXMOPDAF-UHFFFAOYSA-N" +"746","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCCN","[R1]NCCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","310.354","310.164105184","1.61","22","1","7","3","10","119.02","C14H22N4O4","InChI=1S/C14H22N4O4/c1-20-11-7-10(18-16)8-12(21-2)14(11)22-9-13(19)17-6-4-3-5-15/h7-8,16H,3-6,9,15H2,1-2H3,(H,17,19)","JHZPHMRQFKRVGR-UHFFFAOYSA-N" +"747","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCCCN","[R1]NCCCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","324.381","324.179755248","1.97","23","1","7","3","11","119.02","C15H24N4O4","InChI=1S/C15H24N4O4/c1-21-12-8-11(19-17)9-13(22-2)15(12)23-10-14(20)18-7-5-3-4-6-16/h8-9,17H,3-7,10,16H2,1-2H3,(H,18,20)","IRWQAIBTQBIVLP-UHFFFAOYSA-N" +"748","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCCCCN","[R1]NCCCCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","338.408","338.195405312","2.33","24","1","7","3","12","119.02","C16H26N4O4","InChI=1S/C16H26N4O4/c1-22-13-9-12(20-18)10-14(23-2)16(13)24-11-15(21)19-8-6-4-3-5-7-17/h9-10,18H,3-8,11,17H2,1-2H3,(H,19,21)","XSDKMNILSJTBHK-UHFFFAOYSA-N" +"749","N=NC1=CC=C(OCC(=O)NCCN)C=C1","[R1]NCCNC(=O)COC1=CC=C(C=C1)/N=N/[R2]","222.248","222.111675688","0.96","16","1","5","3","6","100.56","C10H14N4O2","InChI=1S/C10H14N4O2/c11-5-6-13-10(15)7-16-9-3-1-8(14-12)2-4-9/h1-4,12H,5-7,11H2,(H,13,15)","XHJWSVKSIDOIIN-UHFFFAOYSA-N" +"750","N=NC1=CC=C(OCC(=O)NCCCCN)C=C1","[R1]NCCCCNC(=O)COC1=CC=C(C=C1)/N=N/[R2]","250.302","250.142975816","1.67","18","1","5","3","8","100.56","C12H18N4O2","InChI=1S/C12H18N4O2/c13-7-1-2-8-15-12(17)9-18-11-5-3-10(16-14)4-6-11/h3-6,14H,1-2,7-9,13H2,(H,15,17)","COEAFSFRZAIQIX-UHFFFAOYSA-N" +"751","N=NC1=CC=C(OCC(=O)NCCCCCCN)C=C1","[R1]NCCCCCCNC(=O)COC1=CC=C(C=C1)/N=N/[R2]","278.356","278.174275944","2.38","20","1","5","3","10","100.56","C14H22N4O2","InChI=1S/C14H22N4O2/c15-9-3-1-2-4-10-17-14(19)11-20-13-7-5-12(18-16)6-8-13/h5-8,16H,1-4,9-11,15H2,(H,17,19)","ZSZVDUURTJZCJL-UHFFFAOYSA-N" +"752","NC1=CC=C(/N=N/C2=CC=C(NC(=O)CO)C=C2)C=C1","[R1]NC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)NC(=O)CO[R2]","270.292","270.111675688","1.54","20","2","5","3","4","100.07","C14H14N4O2","InChI=1S/C14H14N4O2/c15-10-1-3-12(4-2-10)17-18-13-7-5-11(6-8-13)16-14(20)9-19/h1-8,19H,9,15H2,(H,16,20)/b18-17+","DMSNNDSZXSHGHL-ISLYRVAYSA-N" +"753","NCC1=CC=C(/N=N/C2=CC=C(NC(=O)CO)C=C2)C=C1","[R1]NCC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)NC(=O)CO[R2]","284.319","284.127325752","1.08","21","2","5","3","5","100.07","C15H16N4O2","InChI=1S/C15H16N4O2/c16-9-11-1-3-13(4-2-11)18-19-14-7-5-12(6-8-14)17-15(21)10-20/h1-8,20H,9-10,16H2,(H,17,21)/b19-18+","VWXHUHBUMINWMB-VHEBQXMUSA-N" +"754","NCCC1=CC=C(/N=N/C2=CC=C(NC(=O)CO)C=C2)C=C1","[R1]NCCC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)NC(=O)CO[R2]","298.346","298.142975816","1.54","22","2","5","3","6","100.07","C16H18N4O2","InChI=1S/C16H18N4O2/c17-10-9-12-1-3-14(4-2-12)19-20-15-7-5-13(6-8-15)18-16(22)11-21/h1-8,21H,9-11,17H2,(H,18,22)/b20-19+","DVMAQNQLRXSAKX-FMQUCBEESA-N" +"755","NC1=CC=C2/N=N\C3=CC=C(NC(=O)CO)C=C3CCC2=C1","[R1]NC1=CC2=C(C=C1)/N=N\C3=C(CC2)C=C(C=C3)NC(=O)CO[R2]","296.33","296.127325752","1.83","22","3","5","3","2","100.07","C16H16N4O2","InChI=1S/C16H16N4O2/c17-12-3-5-14-10(7-12)1-2-11-8-13(18-16(22)9-21)4-6-15(11)20-19-14/h3-8,21H,1-2,9,17H2,(H,18,22)/b20-19-","JXQSKOZOEWNFBG-VXPUYCOJSA-N" +"756","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCNC(=O)CO","[R1]OCC(=O)NCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","354.363","354.153934424","0.86","25","1","8","4","11","142.33","C15H22N4O6","InChI=1S/C15H22N4O6/c1-23-11-6-10(19-16)7-12(24-2)15(11)25-9-14(22)18-5-3-4-17-13(21)8-20/h6-7,16,20H,3-5,8-9H2,1-2H3,(H,17,21)(H,18,22)","AEPAXJWFDYSIPS-UHFFFAOYSA-N" +"757","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCCNC(=O)CO","[R1]OCC(=O)NCCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","368.39","368.169584488","1.21","26","1","8","4","12","142.33","C16H24N4O6","InChI=1S/C16H24N4O6/c1-24-12-7-11(20-17)8-13(25-2)16(12)26-10-15(23)19-6-4-3-5-18-14(22)9-21/h7-8,17,21H,3-6,9-10H2,1-2H3,(H,18,22)(H,19,23)","CGFSXBHORDYMJF-UHFFFAOYSA-N" +"758","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCCCNC(=O)CO","[R1]OCC(=O)NCCCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","382.417","382.185234552","1.57","27","1","8","4","13","142.33","C17H26N4O6","InChI=1S/C17H26N4O6/c1-25-13-8-12(21-18)9-14(26-2)17(13)27-11-16(24)20-7-5-3-4-6-19-15(23)10-22/h8-9,18,22H,3-7,10-11H2,1-2H3,(H,19,23)(H,20,24)","OWNVBRBRJYRFNI-UHFFFAOYSA-N" +"759","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCCCCNC(=O)CO","[R1]OCC(=O)NCCCCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","396.444","396.200884616","1.93","28","1","8","4","14","142.33","C18H28N4O6","InChI=1S/C18H28N4O6/c1-26-14-9-13(22-19)10-15(27-2)18(14)28-12-17(25)21-8-6-4-3-5-7-20-16(24)11-23/h9-10,19,23H,3-8,11-12H2,1-2H3,(H,20,24)(H,21,25)","GGJJUCQIRZLBFH-UHFFFAOYSA-N" +"760","N=NC1=CC=C(OCC(=O)NCCNC(=O)CO)C=C1","[R1]OCC(=O)NCCNC(=O)COC1=CC=C(C=C1)/N=N/[R2]","280.284","280.117154992","0.56","20","1","6","4","8","123.87","C12H16N4O4","InChI=1S/C12H16N4O4/c13-16-9-1-3-10(4-2-9)20-8-12(19)15-6-5-14-11(18)7-17/h1-4,13,17H,5-8H2,(H,14,18)(H,15,19)","LASZCECNYCYBSH-UHFFFAOYSA-N" +"761","O=C(CO)NC1=CC=C(/N=N/C2=CC=C(NC(=O)CO)C=C2)C=C1","[R1]OCC(=O)NC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)NC(=O)CO[R2]","328.328","328.117154992","0.74","24","2","6","4","6","123.38","C16H16N4O4","InChI=1S/C16H16N4O4/c21-9-15(23)17-11-1-5-13(6-2-11)19-20-14-7-3-12(4-8-14)18-16(24)10-22/h1-8,21-22H,9-10H2,(H,17,23)(H,18,24)/b20-19+","YPEPEJYZIWQRAF-FMQUCBEESA-N" +"762","CCOCCOC[C@@H](N)COCCOCCOC","[R1]N[C@H](COCCOCC[R2])COCCOCCOC[R2]","265.35","265.188922964","-1.02","18","0","6","1","14","72.17","C12H27NO5","InChI=1S/C12H27NO5/c1-3-15-6-8-17-10-12(13)11-18-9-7-16-5-4-14-2/h12H,3-11,13H2,1-2H3/t12-/m1/s1","DTGQDSGUKRYWTK-GFCCVEGCSA-N" +"763","CCOC[C@@H](N)COCCOCCOC","[R1]N[C@H](COCC[R2])COCCOCCOC[R2]","221.297","221.162708216","-0.87","15","0","5","1","11","62.94","C10H23NO4","InChI=1S/C10H23NO4/c1-3-13-8-10(11)9-15-7-6-14-5-4-12-2/h10H,3-9,11H2,1-2H3/t10-/m1/s1","NVMIASBFGXTRPT-SNVBAGLBSA-N" +"764","CCOCC=O","[R1]CCOCC(=O)[R2]","88.106","88.052429496","-0.02","6","0","2","0","3","26.3","C4H8O2","InChI=1S/C4H8O2/c1-2-6-4-3-5/h3H,2,4H2,1H3","IAHZBRPNDIVNNR-UHFFFAOYSA-N" +"765","CC(=O)NCCOCCOCCOCCNC(=O)CO","[R1]CC(=O)NCCOCCOCCOCCNC(=O)CO[R2]","292.332","292.163436488","-2.24","20","0","6","3","13","106.12","C12H24N2O6","InChI=1S/C12H24N2O6/c1-11(16)13-2-4-18-6-8-20-9-7-19-5-3-14-12(17)10-15/h15H,2-10H2,1H3,(H,13,16)(H,14,17)","NILXGSCJCWYLAE-UHFFFAOYSA-N" +"766","OCCOCCOCCOCCO","[R1]OCCOCCOCCOCCO[R2]","194.227","194.115423676","-1.58","13","0","5","2","10","68.15","C8H18O5","InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","UWHCKJMYHZGTIT-UHFFFAOYSA-N" +"767","COCCCOCCCCO","[R1]OCCCCOCCCOC[R2]","162.229","162.125594436","0.32","11","0","3","1","8","38.69","C8H18O3","InChI=1S/C8H18O3/c1-10-6-4-8-11-7-3-2-5-9/h9H,2-8H2,1H3","GBDXTMUABRNWDV-UHFFFAOYSA-N" +"768","COCC(F)(F)C(F)(F)C(F)(F)COCCCO","[R1]OCCCOCC(C(C(COC[R2])(F)F)(F)F)(F)F","284.196","284.084713628","1.62","18","0","3","1","9","38.69","C9H14F6O3","InChI=1S/C9H14F6O3/c1-17-5-7(10,11)9(14,15)8(12,13)6-18-4-2-3-16/h16H,2-6H2,1H3","ISUXYHDVHYAOMT-UHFFFAOYSA-N" +"769","COCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCOC[R2]","166.22","166.099379688","2.1","12","1","2","0","5","18.46","C10H14O2","InChI=1S/C10H14O2/c1-11-8-5-9-12-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3","BNBJSIGRGDMPEZ-UHFFFAOYSA-N" +"770","COCC(F)(F)COC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCC(COC[R2])(F)F","202.2","202.080536064","2.42","14","1","2","0","5","18.46","C10H12F2O2","InChI=1S/C10H12F2O2/c1-13-7-10(11,12)8-14-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3","BMXMKJYJQLCFHV-UHFFFAOYSA-N" +"771","COCCCOCC(F)(F)C(F)(F)CO","[R1]OCC(C(COCCCOC[R2])(F)F)(F)F","234.189","234.087907188","0.95","15","0","3","1","8","38.69","C8H14F4O3","InChI=1S/C8H14F4O3/c1-14-3-2-4-15-6-8(11,12)7(9,10)5-13/h13H,2-6H2,1H3","FFHMJFWIMUIENX-UHFFFAOYSA-N" +"772","COCCOCCO","[R1]OCCOCCOC[R2]","120.148","120.078644244","-0.75","8","0","3","1","5","38.69","C5H12O3","InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3","SBASXUCJHJRPEV-UHFFFAOYSA-N" +"773","COCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOC[R2]","252.307","252.157288488","-1.2","17","0","6","1","14","66.38","C11H24O6","InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3","SLNYBUIEAMRFSZ-UHFFFAOYSA-N" +"774","O[C@H]1C[C@H](OCCCN2CCNCC2)C1","[R1]O[C@H]1C[C@@H](C1)OCCCN2CCN(CC2)[R2]","214.309","214.168127944","-0.25","15","2","4","2","5","44.73","C11H22N2O2","InChI=1S/C11H22N2O2/c14-10-8-11(9-10)15-7-1-4-13-5-2-12-3-6-13/h10-12,14H,1-9H2/t10-,11-","SELCIEUYJJJDSH-XYPYZODXSA-N" +"775","CN1CCN(CCN2CCC(O[C@H]3C[C@H](O)C3)CC2)CC1","[R1]O[C@H]1C[C@@H](C1)OC2CCN(CC2)CCN3CCN(CC3)C[R2]","297.443","297.241627232","0.46","21","3","5","1","5","39.18","C16H31N3O2","InChI=1S/C16H31N3O2/c1-17-6-8-19(9-7-17)11-10-18-4-2-15(3-5-18)21-16-12-14(20)13-16/h14-16,20H,2-13H2,1H3/t14-,16-","LCUANHCLPFXWJR-KOMQPUFPSA-N" +"776","O=CC1CNC1","[R1]C(=O)C1CN(C1)[R2]","85.106","85.052763844","-0.96","6","1","2","1","1","29.1","C4H7NO","InChI=1S/C4H7NO/c6-3-4-1-5-2-4/h3-5H,1-2H2","ZWNNNSPVWRKCKH-UHFFFAOYSA-N" +"777","CCCCOCCCOC","[R1]CCCCOCCCOC[R2]","146.23","146.130679816","1.54","10","0","2","0","7","18.46","C8H18O2","InChI=1S/C8H18O2/c1-3-4-7-10-8-5-6-9-2/h3-8H2,1-2H3","SYQZZZDASGVPDV-UHFFFAOYSA-N" +"778","COCCCOCCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCCOCCCOC[R2]","238.327","238.156894564","2.67","17","1","3","0","10","27.69","C14H22O3","InChI=1S/C14H22O3/c1-15-10-7-12-16-11-5-6-13-17-14-8-3-2-4-9-14/h2-4,8-9H,5-7,10-13H2,1H3","LIGUZNOMUTYXPY-UHFFFAOYSA-N" +"779","NCCOCCOCCOCCNC(=O)C1=CC=CC=C1","[R1]NCCOCCOCCOCCNC(=O)C1=CC=C(C=C1)[R2]","296.367","296.173607248","-0.18","21","1","5","2","12","82.81","C15H24N2O4","InChI=1S/C15H24N2O4/c16-6-8-19-10-12-21-13-11-20-9-7-17-15(18)14-4-2-1-3-5-14/h1-5H,6-13,16H2,(H,17,18)","ZLCYMSYYWWTFHW-UHFFFAOYSA-N" +"780","NCCCNC(=O)C1=CC=CC=C1","[R1]NCCCNC(=O)C1=CC=C(C=C1)[R2]","178.235","178.110613068","0.62","13","1","2","2","4","55.12","C10H14N2O","InChI=1S/C10H14N2O/c11-7-4-8-12-10(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,11H2,(H,12,13)","AOGPUGLWMPUQQZ-UHFFFAOYSA-N" +"781","CCOCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCOCC[R2]","211.265","211.132076784","-0.07","15","1","5","0","8","57.01","C10H17N3O2","InChI=1S/C10H17N3O2/c1-2-15-8-6-13-9-10(11-12-13)5-3-4-7-14/h7,9H,2-6,8H2,1H3","ZYVQFJBCPSQGOQ-UHFFFAOYSA-N" +"782","CCOCCOCCOCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCOCCOCCOCC[R2]","299.371","299.18450628","-0.37","21","1","7","0","14","75.47","C14H25N3O4","InChI=1S/C14H25N3O4/c1-2-19-9-10-21-12-11-20-8-6-17-13-14(15-16-17)5-3-4-7-18/h7,13H,2-6,8-12H2,1H3","MEJIFLPNQOXNNA-UHFFFAOYSA-N" +"783","CCOCCOCCOCCOCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","343.424","343.210721028","-0.51","24","1","8","0","17","84.7","C16H29N3O5","InChI=1S/C16H29N3O5/c1-2-21-9-10-23-13-14-24-12-11-22-8-6-19-15-16(17-18-19)5-3-4-7-20/h7,15H,2-6,8-14H2,1H3","QVHKCQSQAQUGIM-UHFFFAOYSA-N" +"784","CCN1C=C(CCCC(N)=O)N=N1","[R1]NC(=O)CCCC1=CN(N=N1)CC[R2]","182.227","182.116761068","-0.51","13","1","4","1","5","73.8","C8H14N4O","InChI=1S/C8H14N4O/c1-2-12-6-7(10-11-12)4-3-5-8(9)13/h6H,2-5H2,1H3,(H2,9,13)","LTHPNMAUFSSHHQ-UHFFFAOYSA-N" +"785","CCOCCOCCOCCNC(=O)C1=CC=CC=C1","[R1]CCOCCOCCOCCNC(=O)C1=CC=C(C=C1)[R2]","281.352","281.162708216","1.12","20","1","4","1","11","56.79","C15H23NO4","InChI=1S/C15H23NO4/c1-2-18-10-11-20-13-12-19-9-8-16-15(17)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,16,17)","JMCBUBRKTCPJBA-UHFFFAOYSA-N" +"786","CCCNC(=O)C1=CC=CC=C1","[R1]CCCNC(=O)C1=CC=C(C=C1)[R2]","163.22","163.099714036","2.09","12","1","1","1","3","29.1","C10H13NO","InChI=1S/C10H13NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)","DYZWXBMTHNHXML-UHFFFAOYSA-N" +"787","CCCCNC=O","[R1]CCCCNC(=O)[R2]","101.149","101.084063972","1.39","7","0","1","1","4","29.1","C5H11NO","InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)","QQGNLKJAIVSNCO-UHFFFAOYSA-N" +"788","CCOCCOCCNC=O","[R1]CCOCCOCCNC(=O)[R2]","161.201","161.10519334","0.21","11","0","3","1","8","47.56","C7H15NO3","InChI=1S/C7H15NO3/c1-2-10-5-6-11-4-3-8-7-9/h7H,2-6H2,1H3,(H,8,9)","RNWZJESYGONOHW-UHFFFAOYSA-N" +"789","CCCCC1=CN(CCCC(=O)NCCOCCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCCOCCOCC[R2]","326.441","326.23179082","1.03","23","1","6","1","14","78.27","C16H30N4O3","InChI=1S/C16H30N4O3/c1-3-5-7-15-14-20(19-18-15)10-6-8-16(21)17-9-11-23-13-12-22-4-2/h14H,3-13H2,1-2H3,(H,17,21)","HQCOXSCMVZOVSI-UHFFFAOYSA-N" +"790","CCCCC1=CN(CCCC(=O)NCCOCCOCCNC=O)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCCOCCOCCNC(=O)[R2]","369.466","369.237604472","0.58","26","1","7","2","17","107.37","C17H31N5O4","InChI=1S/C17H31N5O4/c1-2-3-5-16-14-22(21-20-16)9-4-6-17(24)19-8-11-26-13-12-25-10-7-18-15-23/h14-15H,2-13H2,1H3,(H,18,23)(H,19,24)","FCVBQIQYHKPARL-UHFFFAOYSA-N" +"791","CCCCCCNC(=O)CCCN1C=C(CCCC)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCCCCCC[R2]","294.443","294.24196158","3.29","21","1","4","1","12","59.81","C16H30N4O","InChI=1S/C16H30N4O/c1-3-5-7-8-12-17-16(21)11-9-13-20-14-15(18-19-20)10-6-4-2/h14H,3-13H2,1-2H3,(H,17,21)","SNHQLNFPKZVGOE-UHFFFAOYSA-N" +"792","CCCCCNC(=O)CCCN1C=C(CCCC)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCCCCC[R2]","280.416","280.226311516","2.75","20","1","4","1","11","59.81","C15H28N4O","InChI=1S/C15H28N4O/c1-3-5-7-11-16-15(20)10-8-12-19-13-14(17-18-19)9-6-4-2/h13H,3-12H2,1-2H3,(H,16,20)","NHRQHDZERZZKFP-UHFFFAOYSA-N" +"793","CCNC(=O)CCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCCC(=O)NCC[R2]","210.281","210.148061196","0.43","15","1","4","1","6","59.81","C10H18N4O","InChI=1S/C10H18N4O/c1-3-9-8-14(13-12-9)7-5-6-10(15)11-4-2/h8H,3-7H2,1-2H3,(H,11,15)","OYGQPLAUVYHOPP-UHFFFAOYSA-N" +"794","CCCNC(=O)CCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCCC(=O)NCCC[R2]","224.308","224.16371126","0.95","16","1","4","1","7","59.81","C11H20N4O","InChI=1S/C11H20N4O/c1-3-7-12-11(16)6-5-8-15-9-10(4-2)13-14-15/h9H,3-8H2,1-2H3,(H,12,16)","CAFZGVRRJDAZCY-UHFFFAOYSA-N" +"795","CCCNC(=O)CCCN1C=C(CCC)N=N1","[R1]CCCC1=CN(N=N1)CCCC(=O)NCCC[R2]","238.335","238.179361324","1.31","17","1","4","1","8","59.81","C12H22N4O","InChI=1S/C12H22N4O/c1-3-6-11-10-16(15-14-11)9-5-7-12(17)13-8-4-2/h10H,3-9H2,1-2H3,(H,13,17)","BQRMKTHSKNFIIL-UHFFFAOYSA-N" +"796","CCCCNC(=O)CCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCCC(=O)NCCCC[R2]","238.335","238.179361324","1.31","17","1","4","1","8","59.81","C12H22N4O","InChI=1S/C12H22N4O/c1-3-5-8-13-12(17)7-6-9-16-10-11(4-2)14-15-16/h10H,3-9H2,1-2H3,(H,13,17)","PGUUDHXNTZZKJH-UHFFFAOYSA-N" +"797","CCCCC1=CN(CCCC(=O)NCC)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCC[R2]","238.335","238.179361324","1.33","17","1","4","1","8","59.81","C12H22N4O","InChI=1S/C12H22N4O/c1-3-5-7-11-10-16(15-14-11)9-6-8-12(17)13-4-2/h10H,3-9H2,1-2H3,(H,13,17)","TVPMNLVGUJLSQE-UHFFFAOYSA-N" +"798","CCCCNC(=O)CCCN1C=C(CCC)N=N1","[R1]CCCC1=CN(N=N1)CCCC(=O)NCCCC[R2]","252.362","252.195011388","1.67","18","1","4","1","9","59.81","C13H24N4O","InChI=1S/C13H24N4O/c1-3-5-9-14-13(18)8-6-10-17-11-12(7-4-2)15-16-17/h11H,3-10H2,1-2H3,(H,14,18)","PTBBPVRGVZZYEN-UHFFFAOYSA-N" +"799","CCCCC1=CN(CCCC(=O)NCCC)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCCC[R2]","252.362","252.195011388","1.85","18","1","4","1","9","59.81","C13H24N4O","InChI=1S/C13H24N4O/c1-3-5-7-12-11-17(16-15-12)10-6-8-13(18)14-9-4-2/h11H,3-10H2,1-2H3,(H,14,18)","JEWBJEOLZTVPMD-UHFFFAOYSA-N" +"800","CCCCNC(=O)CCCN1C=C(CCCC)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCCCC[R2]","266.389","266.210661452","2.21","19","1","4","1","10","59.81","C14H26N4O","InChI=1S/C14H26N4O/c1-3-5-8-13-12-18(17-16-13)11-7-9-14(19)15-10-6-4-2/h12H,3-11H2,1-2H3,(H,15,19)","YJNOKWKENGTWAC-UHFFFAOYSA-N" +"801","CCCCNC(=O)[C@H](CCN1C=C(CCCC)N=N1)NC(=O)OC(C)(C)C","[R1]CCCCC1=CN(N=N1)CC[C@@H](C(=O)NCCCC[R2])NC(=O)OC(C)(C)C","381.521","381.27398998","3.05","27","1","6","2","11","98.14","C19H35N5O3","InChI=1S/C19H35N5O3/c1-6-8-10-15-14-24(23-22-15)13-11-16(17(25)20-12-9-7-2)21-18(26)27-19(3,4)5/h14,16H,6-13H2,1-5H3,(H,20,25)(H,21,26)/t16-/m0/s1","FGCATKFDSJLLTN-INIZCTEOSA-N" +"802","CCCCNC(=O)[C@@H]([NH3+])CCN1C=C(CCCC)N=N1.[Cl-]","[R1]CCCCC1=CN(N=N1)CC[C@@H](C(=O)NCCCC[R2])[NH3+].[Cl-]","317.865","317.198238196","2.2","21","1","4","2","10","87.45","C14H28ClN5O","InChI=1S/C14H27N5O.ClH/c1-3-5-7-12-11-19(18-17-12)10-8-13(15)14(20)16-9-6-4-2;/h11,13H,3-10,15H2,1-2H3,(H,16,20);1H/t13-;/m0./s1","UDEGIFBSQKBXHC-ZOWNYOTGSA-N" +"803","CCOCCOCCOCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","398.493","398.251582796","-1.27","27","0","9","1","24","94.07","C18H38O9","InChI=1S/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3","CUDPPTPIUWYGFI-UHFFFAOYSA-N" +"804","COCCOCCN","[R1]NCCOCCOC[R2]","119.164","119.094628656","-1.01","8","0","3","1","5","44.48","C5H13NO2","InChI=1S/C5H13NO2/c1-7-4-5-8-3-2-6/h2-6H2,1H3","QWCGXANSAOXRFE-UHFFFAOYSA-N" +"805","CCOCCOCCOCCC=O","[R1]CCOCCOCCOCCC(=O)[R2]","190.239","190.120509056","-0.42","13","0","4","0","10","44.76","C9H18O4","InChI=1S/C9H18O4/c1-2-11-6-7-13-9-8-12-5-3-4-10/h4H,2-3,5-9H2,1H3","AJMGGIZNAPWJIH-UHFFFAOYSA-N" +"806","CCCCOCC","[R1]CCCCOCC[R2]","102.177","102.104465068","1.7","7","0","1","0","4","9.23","C6H14O","InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3","PZHIWRCQKBBTOW-UHFFFAOYSA-N" +"807","CCCNC(=O)CCCNC(=O)CO","[R1]CCCNC(=O)CCCNC(=O)CO[R2]","202.254","202.131742436","-0.61","14","0","3","3","7","78.43","C9H18N2O3","InChI=1S/C9H18N2O3/c1-2-5-10-8(13)4-3-6-11-9(14)7-12/h12H,2-7H2,1H3,(H,10,13)(H,11,14)","SGKPVKWQAWXALE-UHFFFAOYSA-N" +"808","CCCNC(=O)CCCCCNC(=O)CO","[R1]CCCNC(=O)CCCCCNC(=O)CO[R2]","230.308","230.163042564","0.1","16","0","3","3","9","78.43","C11H22N2O3","InChI=1S/C11H22N2O3/c1-2-7-12-10(15)6-4-3-5-8-13-11(16)9-14/h14H,2-9H2,1H3,(H,12,15)(H,13,16)","MCLRTDKSPHAETG-UHFFFAOYSA-N" +"809","CCCCCNC(=O)CCCNC(=O)CO","[R1]CCCCCNC(=O)CCCNC(=O)CO[R2]","230.308","230.163042564","0.29","16","0","3","3","9","78.43","C11H22N2O3","InChI=1S/C11H22N2O3/c1-2-3-4-7-12-10(15)6-5-8-13-11(16)9-14/h14H,2-9H2,1H3,(H,12,15)(H,13,16)","GXNDLRLGVFAISP-UHFFFAOYSA-N" +"810","CCCCCNC(=O)CCCCCNC(=O)CO","[R1]CCCCCNC(=O)CCCCCNC(=O)CO[R2]","258.362","258.194342692","1","18","0","3","3","11","78.43","C13H26N2O3","InChI=1S/C13H26N2O3/c1-2-3-6-9-14-12(17)8-5-4-7-10-15-13(18)11-16/h16H,2-11H2,1H3,(H,14,17)(H,15,18)","KVEPXMCPBZBSGG-UHFFFAOYSA-N" +"811","CCCCCNC(=O)CCCNC(C)=O","[R1]CCCCCNC(=O)CCCNC(=O)C[R2]","214.309","214.168127944","0.94","15","0","2","2","8","58.2","C11H22N2O2","InChI=1S/C11H22N2O2/c1-3-4-5-8-13-11(15)7-6-9-12-10(2)14/h3-9H2,1-2H3,(H,12,14)(H,13,15)","RNRZMNLOCNEALK-UHFFFAOYSA-N" +"812","CCCCCNC(=O)CCCCCNC(C)=O","[R1]CCCCCNC(=O)CCCCCNC(=O)C[R2]","242.363","242.199428072","1.65","17","0","2","2","10","58.2","C13H26N2O2","InChI=1S/C13H26N2O2/c1-3-4-7-11-15-13(17)9-6-5-8-10-14-12(2)16/h3-11H2,1-2H3,(H,14,16)(H,15,17)","NVVTUVYYIDNSAW-UHFFFAOYSA-N" +"813","CCCCC(=O)NCC","[R1]CCCCC(=O)NCC[R2]","129.203","129.1153641","1.28","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-5-6-7(9)8-4-2/h3-6H2,1-2H3,(H,8,9)","ZOQTYYYRQHZQAR-UHFFFAOYSA-N" +"814","CCCCCCC(=O)NCC","[R1]CCCCCCC(=O)NCC[R2]","157.257","157.146664228","2.36","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-6-7-8-9(11)10-4-2/h3-8H2,1-2H3,(H,10,11)","KATPGOFDKJMROY-UHFFFAOYSA-N" +"815","CCCCCCCCC(=O)NCC","[R1]CCCCCCCCC(=O)NCC[R2]","185.311","185.177964356","3.44","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-6-7-8-9-10-11(13)12-4-2/h3-10H2,1-2H3,(H,12,13)","ACGGEROLCNXKHZ-UHFFFAOYSA-N" +"816","CCCCCCCCCC(=O)NCC","[R1]CCCCCCCCCC(=O)NCC[R2]","199.338","199.19361442","3.98","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-5-6-7-8-9-10-11-12(14)13-4-2/h3-11H2,1-2H3,(H,13,14)","VXUAXBGDCYWTME-UHFFFAOYSA-N" +"817","CCCCCCCCCCC(=O)NCC","[R1]CCCCCCCCCCC(=O)NCC[R2]","213.365","213.209264484","4.53","15","0","1","1","10","29.1","C13H27NO","InChI=1S/C13H27NO/c1-3-5-6-7-8-9-10-11-12-13(15)14-4-2/h3-12H2,1-2H3,(H,14,15)","QFZHIMKZKRGXQF-UHFFFAOYSA-N" +"818","CCCCCCCCCCCC(=O)NCC","[R1]CCCCCCCCCCCC(=O)NCC[R2]","227.392","227.224914548","5.07","16","0","1","1","11","29.1","C14H29NO","InChI=1S/C14H29NO/c1-3-5-6-7-8-9-10-11-12-13-14(16)15-4-2/h3-13H2,1-2H3,(H,15,16)","FEQGPEABBFYLNO-UHFFFAOYSA-N" +"819","CCCCCCCCCCCCC(=O)NCC","[R1]CCCCCCCCCCCCC(=O)NCC[R2]","241.419","241.240564612","5.61","17","0","1","1","12","29.1","C15H31NO","InChI=1S/C15H31NO/c1-3-5-6-7-8-9-10-11-12-13-14-15(17)16-4-2/h3-14H2,1-2H3,(H,16,17)","KNIHPOVOZDEDNP-UHFFFAOYSA-N" +"820","CCCCCCCCCCC(=O)NCCCC","[R1]CCCCCCCCCCC(=O)NCCCC[R2]","241.419","241.240564612","5.41","17","0","1","1","12","29.1","C15H31NO","InChI=1S/C15H31NO/c1-3-5-7-8-9-10-11-12-13-15(17)16-14-6-4-2/h3-14H2,1-2H3,(H,16,17)","BUXGVKFCLMHGNI-UHFFFAOYSA-N" +"821","CCCCCCCCCCC(=O)NCCCCCC","[R1]CCCCCCCCCCC(=O)NCCCCCC[R2]","269.473","269.27186474","6.49","19","0","1","1","14","29.1","C17H35NO","InChI=1S/C17H35NO/c1-3-5-7-9-10-11-12-13-15-17(19)18-16-14-8-6-4-2/h3-16H2,1-2H3,(H,18,19)","ISHXKOLGCAOECB-UHFFFAOYSA-N" +"822","CCCCCCCCCCC(=O)NCCOCC","[R1]CCCCCCCCCCC(=O)NCCOCC[R2]","257.418","257.235479232","4.38","18","0","2","1","13","38.33","C15H31NO2","InChI=1S/C15H31NO2/c1-3-5-6-7-8-9-10-11-12-15(17)16-13-14-18-4-2/h3-14H2,1-2H3,(H,16,17)","CCJAYVXOVAERAG-UHFFFAOYSA-N" +"823","CCCCCCCCCCC(=O)NCCOCCOCC","[R1]CCCCCCCCCCC(=O)NCCOCCOCC[R2]","301.471","301.26169398","4.23","21","0","3","1","16","47.56","C17H35NO3","InChI=1S/C17H35NO3/c1-3-5-6-7-8-9-10-11-12-17(19)18-13-14-21-16-15-20-4-2/h3-16H2,1-2H3,(H,18,19)","XBVSIDRSXMQSMH-UHFFFAOYSA-N" +"824","CCCCCCCCCCC(=O)NCCCOCCOCCOCCC","[R1]CCCCCCCCCCC(=O)NCCCOCCOCCOCCC[R2]","373.578","373.319208856","4.97","26","0","4","1","21","56.79","C21H43NO4","InChI=1S/C21H43NO4/c1-3-5-6-7-8-9-10-11-13-21(23)22-14-12-16-25-18-20-26-19-17-24-15-4-2/h3-20H2,1-2H3,(H,22,23)","WELVBSIIGXHCCX-UHFFFAOYSA-N" +"825","CCCCCCCCCCC(=O)NCCN","[R1]CCCCCCCCCCC(=O)NCCN[R2]","228.38","228.220163516","3.22","16","0","2","2","11","55.12","C13H28N2O","InChI=1S/C13H28N2O/c1-2-3-4-5-6-7-8-9-10-13(16)15-12-11-14/h2-12,14H2,1H3,(H,15,16)","AVSPYMHLHOTOSQ-UHFFFAOYSA-N" +"826","CCCCCCCCCCC(=O)NC","[R1]CCCCCCCCCCC(=O)NC[R2]","199.338","199.19361442","4.16","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-4-5-6-7-8-9-10-11-12(14)13-2/h3-11H2,1-2H3,(H,13,14)","MUZVJRFZJAXVBM-UHFFFAOYSA-N" +"827","CCCCCCCCCCC(=O)NCCC","[R1]CCCCCCCCCCC(=O)NCCC[R2]","227.392","227.224914548","5.05","16","0","1","1","11","29.1","C14H29NO","InChI=1S/C14H29NO/c1-3-5-6-7-8-9-10-11-12-14(16)15-13-4-2/h3-13H2,1-2H3,(H,15,16)","JAEHFCHZFQZJAC-UHFFFAOYSA-N" +"828","CCCCCCCCCCC(=O)NCCCCC","[R1]CCCCCCCCCCC(=O)NCCCCC[R2]","255.446","255.256214676","5.95","18","0","1","1","13","29.1","C16H33NO","InChI=1S/C16H33NO/c1-3-5-7-8-9-10-11-12-14-16(18)17-15-13-6-4-2/h3-15H2,1-2H3,(H,17,18)","LOTNCCWXPMLJSC-UHFFFAOYSA-N" +"829","CCC(=O)NCCOCCOC","[R1]CCC(=O)NCCOCCOC[R2]","175.228","175.120843404","-0.28","12","0","3","1","7","47.56","C8H17NO3","InChI=1S/C8H17NO3/c1-3-8(10)9-4-5-12-7-6-11-2/h3-7H2,1-2H3,(H,9,10)","GAWZLRJLUGPRSN-UHFFFAOYSA-N" +"830","CCOCCOCCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCCOCCOCC[R2]","277.361","277.188922964","-0.21","19","0","5","1","14","66.02","C13H27NO5","InChI=1S/C13H27NO5/c1-3-13(15)14-5-6-17-9-10-19-12-11-18-8-7-16-4-2/h3-12H2,1-2H3,(H,14,15)","VIPWWMOAIBUCIE-UHFFFAOYSA-N" +"831","CCC(=O)N1CCC(CN2CCNCC2)CC1","[R1]CCC(=O)N1CCC(CC1)CN2CCN(CC2)[R2]","239.363","239.19976242","0.32","17","2","3","1","3","35.58","C13H25N3O","InChI=1S/C13H25N3O/c1-2-13(17)16-7-3-12(4-8-16)11-15-9-5-14-6-10-15/h12,14H,2-11H2,1H3","BSMXDYCSRGWMMS-UHFFFAOYSA-N" +"832","CCC(=O)N1CCC(CCN2CCNCC2)CC1","[R1]CCC(=O)N1CCC(CC1)CCN2CCN(CC2)[R2]","253.39","253.215412484","0.68","18","2","3","1","4","35.58","C14H27N3O","InChI=1S/C14H27N3O/c1-2-14(18)17-9-4-13(5-10-17)3-8-16-11-6-15-7-12-16/h13,15H,2-12H2,1H3","RHOGJCWLCZMMFS-UHFFFAOYSA-N" +"833","CCCNC","[R1]CCCNC[R2]","73.139","73.089149352","0.69","5","0","1","1","2","12.03","C4H11N","InChI=1S/C4H11N/c1-3-4-5-2/h5H,3-4H2,1-2H3","GVWISOJSERXQBM-UHFFFAOYSA-N" +"834","CCCNCCC","[R1]CCCNCCC[R2]","101.193","101.12044948","1.58","7","0","1","1","4","12.03","C6H15N","InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3","WEHWNAOGRSTTBQ-UHFFFAOYSA-N" +"835","CCCCNCCC","[R1]CCCNCCCC[R2]","115.22","115.136099544","1.94","8","0","1","1","5","12.03","C7H17N","InChI=1S/C7H17N/c1-3-5-7-8-6-4-2/h8H,3-7H2,1-2H3","CWYZDPHNAGSFQB-UHFFFAOYSA-N" +"836","CCCCCNCCC","[R1]CCCNCCCCC[R2]","129.247","129.151749608","2.48","9","0","1","1","6","12.03","C8H19N","InChI=1S/C8H19N/c1-3-5-6-8-9-7-4-2/h9H,3-8H2,1-2H3","GFAQQAUTKWCQHA-UHFFFAOYSA-N" +"837","CCCCCCCNCCC","[R1]CCCNCCCCCCC[R2]","157.301","157.183049736","3.57","11","0","1","1","8","12.03","C10H23N","InChI=1S/C10H23N/c1-3-5-6-7-8-10-11-9-4-2/h11H,3-10H2,1-2H3","SENZORBCFNGGDX-UHFFFAOYSA-N" +"838","CCCCCCCCNCCC","[R1]CCCNCCCCCCCC[R2]","171.328","171.1986998","4.11","12","0","1","1","9","12.03","C11H25N","InChI=1S/C11H25N/c1-3-5-6-7-8-9-11-12-10-4-2/h12H,3-11H2,1-2H3","BBFLXVFMAOURDU-UHFFFAOYSA-N" +"839","CCCCCCCCCNCCC","[R1]CCCNCCCCCCCCC[R2]","185.355","185.214349864","4.65","13","0","1","1","10","12.03","C12H27N","InChI=1S/C12H27N/c1-3-5-6-7-8-9-10-12-13-11-4-2/h13H,3-12H2,1-2H3","FLSRMWBZKWEQHA-UHFFFAOYSA-N" +"840","CCCNCCOC","[R1]CCCNCCOC[R2]","117.192","117.1153641","0.54","8","0","2","1","5","21.26","C6H15NO","InChI=1S/C6H15NO/c1-3-4-7-5-6-8-2/h7H,3-6H2,1-2H3","UDZCEFCJEGGQOJ-UHFFFAOYSA-N" +"841","CCCNCCOCCOC","[R1]CCCNCCOCCOC[R2]","161.245","161.141578848","0.4","11","0","3","1","8","30.49","C8H19NO2","InChI=1S/C8H19NO2/c1-3-4-9-5-6-11-8-7-10-2/h9H,3-8H2,1-2H3","WKFOEWLRIULZTA-UHFFFAOYSA-N" +"842","CCCNCCOCCOCC","[R1]CCCNCCOCCOCC[R2]","175.272","175.157228912","0.76","12","0","3","1","9","30.49","C9H21NO2","InChI=1S/C9H21NO2/c1-3-5-10-6-7-12-9-8-11-4-2/h10H,3-9H2,1-2H3","AJWFKZWPBABFEU-UHFFFAOYSA-N" +"843","CCCNCCOCCOCCOCC","[R1]CCCNCCOCCOCCOCC[R2]","219.325","219.18344366","0.61","15","0","4","1","12","39.72","C11H25NO3","InChI=1S/C11H25NO3/c1-3-5-12-6-7-14-10-11-15-9-8-13-4-2/h12H,3-11H2,1-2H3","JOMYWNOLDXWEFK-UHFFFAOYSA-N" +"844","CCCNCCOCCOCCOCCOCC","[R1]CCCNCCOCCOCCOCCOCC[R2]","263.378","263.209658408","0.47","18","0","5","1","15","48.95","C13H29NO4","InChI=1S/C13H29NO4/c1-3-5-14-6-7-16-10-11-18-13-12-17-9-8-15-4-2/h14H,3-13H2,1-2H3","PTEMPWOAYXZHTI-UHFFFAOYSA-N" +"845","CCCCCCCCCCCNCCC","[R1]CCCNCCCCCCCCCCC[R2]","213.409","213.245649992","5.73","15","0","1","1","12","12.03","C14H31N","InChI=1S/C14H31N/c1-3-5-6-7-8-9-10-11-12-14-15-13-4-2/h15H,3-14H2,1-2H3","QRPSACOFSBZHOT-UHFFFAOYSA-N" +"846","CCCCCCCCCCN(C)CCC","[R1]CCCN(C)CCCCCCCCCC[R2]","213.409","213.245649992","5.66","15","0","1","0","11","3.24","C14H31N","InChI=1S/C14H31N/c1-4-6-7-8-9-10-11-12-14-15(3)13-5-2/h4-14H2,1-3H3","ZBYKVOSVXQAAPR-UHFFFAOYSA-N" +"847","CCCCCCCCCNCCCC","[R1]CCCCNCCCCCCCCC[R2]","199.382","199.229999928","5.01","14","0","1","1","11","12.03","C13H29N","InChI=1S/C13H29N/c1-3-5-7-8-9-10-11-13-14-12-6-4-2/h14H,3-13H2,1-2H3","ZJFJKMQYBGYDFS-UHFFFAOYSA-N" +"848","CCCCCCCCCCNCCCC","[R1]CCCCNCCCCCCCCCC[R2]","213.409","213.245649992","5.55","15","0","1","1","12","12.03","C14H31N","InChI=1S/C14H31N/c1-3-5-7-8-9-10-11-12-14-15-13-6-4-2/h15H,3-14H2,1-2H3","QBQJQKTUTURRNX-UHFFFAOYSA-N" +"849","CCCCCCCCCCCNCCCC","[R1]CCCCNCCCCCCCCCCC[R2]","227.436","227.261300056","6.09","16","0","1","1","13","12.03","C15H33N","InChI=1S/C15H33N/c1-3-5-7-8-9-10-11-12-13-15-16-14-6-4-2/h16H,3-15H2,1-2H3","BNCIDZMEGPXEPT-UHFFFAOYSA-N" +"850","CCCNCCOCCOCCOCCOCCOCC","[R1]CCCNCCOCCOCCOCCOCCOCC[R2]","307.431","307.235873156","0.32","21","0","6","1","18","58.18","C15H33NO5","InChI=1S/C15H33NO5/c1-3-5-16-6-7-18-10-11-20-14-15-21-13-12-19-9-8-17-4-2/h16H,3-15H2,1-2H3","FSJYFPZQCHZQAS-UHFFFAOYSA-N" +"851","CCCNCCCN","[R1]CCCNCCCN[R2]","116.208","116.131348512","0.11","8","0","2","2","5","38.05","C6H16N2","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","OWKYZAGJTTTXOK-UHFFFAOYSA-N" +"852","CCCNCCCCN","[R1]CCCNCCCCN[R2]","130.235","130.146998576","0.46","9","0","2","2","6","38.05","C7H18N2","InChI=1S/C7H18N2/c1-2-6-9-7-4-3-5-8/h9H,2-8H2,1H3","GHQFRBNLAGNQOE-UHFFFAOYSA-N" +"853","CCCNCCCCCN","[R1]CCCNCCCCCN[R2]","144.262","144.16264864","0.82","10","0","2","2","7","38.05","C8H20N2","InChI=1S/C8H20N2/c1-2-7-10-8-5-3-4-6-9/h10H,2-9H2,1H3","TXZYEZDYAHKAPO-UHFFFAOYSA-N" +"854","CCCNCCCCCCN","[R1]CCCNCCCCCCN[R2]","158.289","158.178298704","1.18","11","0","2","2","8","38.05","C9H22N2","InChI=1S/C9H22N2/c1-2-8-11-9-6-4-3-5-7-10/h11H,2-10H2,1H3","GJPGEOGGZHPOMJ-UHFFFAOYSA-N" +"855","CCCNCCCCCCCN","[R1]CCCNCCCCCCCN[R2]","172.316","172.193948768","1.72","12","0","2","2","9","38.05","C10H24N2","InChI=1S/C10H24N2/c1-2-9-12-10-7-5-3-4-6-8-11/h12H,2-11H2,1H3","ITHQCIDSGFBWIV-UHFFFAOYSA-N" +"856","CCCNCCCCCCCCN","[R1]CCCNCCCCCCCCN[R2]","186.343","186.209598832","2.26","13","0","2","2","10","38.05","C11H26N2","InChI=1S/C11H26N2/c1-2-10-13-11-8-6-4-3-5-7-9-12/h13H,2-12H2,1H3","JYAUAGKHEUJRDI-UHFFFAOYSA-N" +"857","CCCNCCOCCN","[R1]CCCNCCOCCN[R2]","146.234","146.141913196","-0.4","10","0","3","2","7","47.28","C7H18N2O","InChI=1S/C7H18N2O/c1-2-4-9-5-7-10-6-3-8/h9H,2-8H2,1H3","FOVBRQXVOFMZRK-UHFFFAOYSA-N" +"858","CCCNCCOCCOCCN","[R1]CCCNCCOCCOCCN[R2]","190.287","190.168127944","-0.55","13","0","4","2","10","56.51","C9H22N2O2","InChI=1S/C9H22N2O2/c1-2-4-11-5-7-13-9-8-12-6-3-10/h11H,2-10H2,1H3","QEBHIHPWUXFIBD-UHFFFAOYSA-N" +"859","CCCNCCOCCOCCOCCN","[R1]CCCNCCOCCOCCOCCN[R2]","234.34","234.194342692","-0.69","16","0","5","2","13","65.74","C11H26N2O3","InChI=1S/C11H26N2O3/c1-2-4-13-5-7-15-9-11-16-10-8-14-6-3-12/h13H,2-12H2,1H3","QAPCIMTVCRODAQ-UHFFFAOYSA-N" +"860","CCCNCCOCCOCCOCCOCCN","[R1]CCCNCCOCCOCCOCCOCCN[R2]","278.393","278.22055744","-0.84","19","0","6","2","16","74.97","C13H30N2O4","InChI=1S/C13H30N2O4/c1-2-4-15-5-7-17-9-11-19-13-12-18-10-8-16-6-3-14/h15H,2-14H2,1H3","IPOLTFPETRYHCV-UHFFFAOYSA-N" +"861","CCCNCCOCCOCCOCCOCCOCCN","[R1]CCCNCCOCCOCCOCCOCCOCCN[R2]","322.446","322.246772188","-0.99","22","0","7","2","19","84.2","C15H34N2O5","InChI=1S/C15H34N2O5/c1-2-4-17-5-7-19-9-11-21-13-15-22-14-12-20-10-8-18-6-3-16/h17H,2-16H2,1H3","LFEBEQHOJOMUMQ-UHFFFAOYSA-N" +"862","CCCCO","[R1]CCCCO[R2]","74.123","74.07316494","0.79","5","0","1","1","2","20.23","C4H10O","InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","LRHPLDYGYMQRHN-UHFFFAOYSA-N" +"863","CCCCCCO","[R1]CCCCCCO[R2]","102.177","102.104465068","1.88","7","0","1","1","4","20.23","C6H14O","InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3","ZSIAUFGUXNUGDI-UHFFFAOYSA-N" +"864","CCCCCCCCO","[R1]CCCCCCCCO[R2]","130.231","130.135765196","2.96","9","0","1","1","6","20.23","C8H18O","InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","KBPLFHHGFOOTCA-UHFFFAOYSA-N" +"865","CCCCCCCCCO","[R1]CCCCCCCCCO[R2]","144.258","144.15141526","3.5","10","0","1","1","7","20.23","C9H20O","InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3","ZWRUINPWMLAQRD-UHFFFAOYSA-N" +"866","CCCCCCCCCCO","[R1]CCCCCCCCCCO[R2]","158.285","158.167065324","4.04","11","0","1","1","8","20.23","C10H22O","InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3","MWKFXSUHUHTGQN-UHFFFAOYSA-N" +"867","CCCCCCCCCCCO","[R1]CCCCCCCCCCCO[R2]","172.312","172.182715388","4.58","12","0","1","1","9","20.23","C11H24O","InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3","KJIOQYGWTQBHNH-UHFFFAOYSA-N" +"868","CCCCCCCCCCCCO","[R1]CCCCCCCCCCCCO[R2]","186.339","186.198365452","5.13","13","0","1","1","10","20.23","C12H26O","InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3","LQZZUXJYWNFBMV-UHFFFAOYSA-N" +"869","COCC=O","[R1]C(=O)COC[R2]","74.079","74.036779432","-0.39","5","0","2","0","2","26.3","C3H6O2","InChI=1S/C3H6O2/c1-5-3-2-4/h2H,3H2,1H3","YSEFYOVWKJXNCH-UHFFFAOYSA-N" +"870","COCCOCCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCCOCCOC[R2]","250.291","250.141638424","-0.98","17","0","6","0","14","63.22","C11H22O6","InChI=1S/C11H22O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h2H,3-11H2,1H3","PERZZOPFAPJECS-UHFFFAOYSA-N" +"871","CCOC1=CC(N)=CC(CCOC)=C1","[R1]CCOC1=CC(=CC(=C1)N)CCOC[R2]","195.262","195.125928784","1.69","14","1","3","1","5","44.48","C11H17NO2","InChI=1S/C11H17NO2/c1-3-14-11-7-9(4-5-13-2)6-10(12)8-11/h6-8H,3-5,12H2,1-2H3","COXWDCOKOBYDPU-UHFFFAOYSA-N" +"872","CCOC1=CC(O)=CC(CCOC)=C1","[R1]CCOC1=CC(=CC(=C1)O)CCOC[R2]","196.246","196.109944372","2.02","14","1","3","1","5","38.69","C11H16O3","InChI=1S/C11H16O3/c1-3-14-11-7-9(4-5-13-2)6-10(12)8-11/h6-8,12H,3-5H2,1-2H3","GASBROUVWUECLM-UHFFFAOYSA-N" +"873","COCCC1=CC(N)=CC(OCCN)=C1","[R1]NCCOC1=CC(=CC(=C1)N)CCOC[R2]","210.277","210.136827816","0.38","15","1","4","2","6","70.5","C11H18N2O2","InChI=1S/C11H18N2O2/c1-14-4-2-9-6-10(13)8-11(7-9)15-5-3-12/h6-8H,2-5,12-13H2,1H3","WAOPHHHWVCMEPH-UHFFFAOYSA-N" +"874","COC[C@@H]1CNC[C@H](COCCN)C1","[R1]NCCOC[C@@H]1C[C@@H](CNC1)COC[R2]","202.298","202.168127944","-0.79","14","1","4","2","6","56.51","C10H22N2O2","InChI=1S/C10H22N2O2/c1-13-7-9-4-10(6-12-5-9)8-14-3-2-11/h9-10,12H,2-8,11H2,1H3/t9-,10+/m0/s1","QWLRGHWNIKYJDV-VHSXEESVSA-N" +"875","C#CCOCCOCCC1=CC(N)=CC(CC)=C1","[R1]C#CCOCCOCCC1=CC(=CC(=C1)CC[R2])N","247.338","247.157228912","2.12","18","1","3","1","8","44.48","C15H21NO2","InChI=1S/C15H21NO2/c1-3-6-17-8-9-18-7-5-14-10-13(4-2)11-15(16)12-14/h1,10-12H,4-9,16H2,2H3","SVPJJVOCPCNJHP-UHFFFAOYSA-N" +"876","COCC#CC#CCN","[R1]NCC#CC#CCOC[R2]","123.155","123.068413908","-0.41","9","0","2","1","1","35.25","C7H9NO","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6-8/h6-8H2,1H3","FUTGOKPVWKUISE-UHFFFAOYSA-N" +"877","CCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCC[R2]","198.226","198.111675688","-0.41","14","1","5","1","7","69.04","C8H14N4O2","InChI=1S/C8H14N4O2/c1-2-14-4-3-12-6-8(10-11-12)5-9-7-13/h6-7H,2-5H2,1H3,(H,9,13)","FNHHKAJWLIMXHV-UHFFFAOYSA-N" +"878","CCOCCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCCOCC[R2]","242.279","242.137890436","-0.56","17","1","6","1","10","78.27","C10H18N4O3","InChI=1S/C10H18N4O3/c1-2-16-5-6-17-4-3-14-8-10(12-13-14)7-11-9-15/h8-9H,2-7H2,1H3,(H,11,15)","ZXPQDLSPFYTOOR-UHFFFAOYSA-N" +"879","CCOCCOCCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCCOCCOCC[R2]","286.332","286.164105184","-0.7","20","1","7","1","13","87.5","C12H22N4O4","InChI=1S/C12H22N4O4/c1-2-18-5-6-20-8-7-19-4-3-16-10-12(14-15-16)9-13-11-17/h10-11H,2-9H2,1H3,(H,13,17)","GNMPCOFWUCPVKW-UHFFFAOYSA-N" +"880","CCOCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCOCC[R2]","184.199","184.096025624","-0.95","13","1","5","1","5","83.03","C7H12N4O2","InChI=1S/C7H12N4O2/c1-2-13-4-3-11-5-6(7(8)12)9-10-11/h5H,2-4H2,1H3,(H2,8,12)","XZHHUAZGHGSJIZ-UHFFFAOYSA-N" +"881","CCOCCOCCOCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCOCCOCCOCC[R2]","272.305","272.14845512","-1.24","19","1","7","1","11","101.49","C11H20N4O4","InChI=1S/C11H20N4O4/c1-2-17-5-6-19-8-7-18-4-3-15-9-10(11(12)16)13-14-15/h9H,2-8H2,1H3,(H2,12,16)","PWSIHVFBUUGICA-UHFFFAOYSA-N" +"882","CCOCCOCCOCCOCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCOCCOCCOCCOCC[R2]","316.358","316.174669868","-1.39","22","1","8","1","14","110.72","C13H24N4O5","InChI=1S/C13H24N4O5/c1-2-19-5-6-21-9-10-22-8-7-20-4-3-17-11-12(13(14)18)15-16-17/h11H,2-10H2,1H3,(H2,14,18)","HQJBCKRSISCTDZ-UHFFFAOYSA-N" +"883","CCCCCCCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCCCCCCC[R2]","224.308","224.16371126","2.25","16","1","4","1","8","73.8","C11H20N4O","InChI=1S/C11H20N4O/c1-2-3-4-5-6-7-8-15-9-10(11(12)16)13-14-15/h9H,2-8H2,1H3,(H2,12,16)","KNBCNGDFMRNFCZ-UHFFFAOYSA-N" +"884","C#CCOCCOCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCOCCOCC#C[R2]","238.247","238.106590308","-1.35","17","1","6","1","8","92.26","C10H14N4O3","InChI=1S/C10H14N4O3/c1-2-4-16-6-7-17-5-3-14-8-9(10(11)15)12-13-14/h1,8H,3-7H2,(H2,11,15)","WKHXKTDFEDKHQI-UHFFFAOYSA-N" +"885","C#CCOCCCCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCCCCOCC#C[R2]","236.275","236.127325752","-0.13","17","1","5","1","8","83.03","C11H16N4O2","InChI=1S/C11H16N4O2/c1-2-7-17-8-5-3-4-6-15-9-10(11(12)16)13-14-15/h1,9H,3-8H2,(H2,12,16)","BTOWMKGPVFDZKD-UHFFFAOYSA-N" +"886","C#CCCCCCCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCCCCCCC#C[R2]","234.303","234.148061196","1.75","17","1","4","1","8","73.8","C12H18N4O","InChI=1S/C12H18N4O/c1-2-3-4-5-6-7-8-9-16-10-11(12(13)17)14-15-16/h1,10H,3-9H2,(H2,13,17)","RDSFRMGWNWIKKB-UHFFFAOYSA-N" +"887","CCCOCCOCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCOCCOCCC[R2]","242.279","242.137890436","-0.57","17","1","6","1","9","92.26","C10H18N4O3","InChI=1S/C10H18N4O3/c1-2-4-16-6-7-17-5-3-14-8-9(10(11)15)12-13-14/h8H,2-7H2,1H3,(H2,11,15)","WSABLGQCUKFRJE-UHFFFAOYSA-N" +"888","CCCOCCCCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCCCCOCCC[R2]","240.307","240.15862588","0.65","17","1","5","1","9","83.03","C11H20N4O2","InChI=1S/C11H20N4O2/c1-2-7-17-8-5-3-4-6-15-9-10(11(12)16)13-14-15/h9H,2-8H2,1H3,(H2,12,16)","ZDKKHZAGQOKSJW-UHFFFAOYSA-N" +"889","CCCCCCCCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCCCCCCCC[R2]","238.335","238.179361324","2.79","17","1","4","1","9","73.8","C12H22N4O","InChI=1S/C12H22N4O/c1-2-3-4-5-6-7-8-9-16-10-11(12(13)17)14-15-16/h10H,2-9H2,1H3,(H2,13,17)","PRMPITDVHITUCQ-UHFFFAOYSA-N" +"890","CCOCCOCCOCCOCCOCCOCCOCCOCCOCC","[R1]CCOCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","426.547","426.282882924","-0.37","29","0","9","0","26","83.07","C20H42O9","InChI=1S/C20H42O9/c1-3-21-5-7-23-9-11-25-13-15-27-17-19-29-20-18-28-16-14-26-12-10-24-8-6-22-4-2/h3-20H2,1-2H3","NFSLVRIGWIGOHW-UHFFFAOYSA-N" +"891","CCOCCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","331.413","331.210721028","-0.35","23","1","8","0","16","76.86","C15H29N3O5","InChI=1S/C15H29N3O5/c1-3-19-6-7-21-10-11-23-13-12-22-9-8-20-5-4-18-14-15(2)16-17-18/h14H,3-13H2,1-2H3","YMSCFAMQHZLDKV-UHFFFAOYSA-N" +"892","O=CCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCC(=O)[R2]","155.157","155.069476528","-0.99","11","1","5","0","5","57.01","C6H9N3O2","InChI=1S/C6H9N3O2/c10-4-6-11-5-3-9-2-1-7-8-9/h1-2,4H,3,5-6H2","YLUPPLUVICDFAJ-UHFFFAOYSA-N" +"893","O=CCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCC(=O)[R2]","199.21","199.095691276","-1.14","14","1","6","0","8","66.24","C8H13N3O3","InChI=1S/C8H13N3O3/c12-4-6-14-8-7-13-5-3-11-2-1-9-10-11/h1-2,4H,3,5-8H2","HRQDZVPLACCNBU-UHFFFAOYSA-N" +"894","O=CCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCC(=O)[R2]","243.263","243.121906024","-1.29","17","1","7","0","11","75.47","C10H17N3O4","InChI=1S/C10H17N3O4/c14-4-6-16-8-10-17-9-7-15-5-3-13-2-1-11-12-13/h1-2,4H,3,5-10H2","UJEFTVBPSIVESU-UHFFFAOYSA-N" +"895","NC(=O)COCCOCCNC(=O)CO","[R1]NC(=O)COCCOCCNC(=O)CO[R2]","220.225","220.105921612","-2.46","15","0","5","3","9","110.88","C8H16N2O5","InChI=1S/C8H16N2O5/c9-7(12)6-15-4-3-14-2-1-10-8(13)5-11/h11H,1-6H2,(H2,9,12)(H,10,13)","UUJPZVBGKZKXNK-UHFFFAOYSA-N" +"896","CCO","[R1]CCO[R2]","46.069","46.041864812","-0.09","3","0","1","1","0","20.23","C2H6O","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","LFQSCWFLJHTTHZ-UHFFFAOYSA-N" +"897","CCCO","[R1]CCCO[R2]","60.096","60.057514876","0.44","4","0","1","1","1","20.23","C3H8O","InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","BDERNNFJNOPAEC-UHFFFAOYSA-N" +"898","NC1CCNCC1","[R1]NC1CCN(CC1)[R2]","100.165","100.100048384","-0.59","7","1","2","2","0","38.05","C5H12N2","InChI=1S/C5H12N2/c6-5-1-3-7-4-2-5/h5,7H,1-4,6H2","BCIIMDOZSUCSEN-UHFFFAOYSA-N" +"899","C1CCNCC1","[R1]N1CCC(CC1)[R2]","85.15","85.089149352","0.64","6","1","1","1","0","12.03","C5H11N","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","NQRYJNQNLNOLGT-UHFFFAOYSA-N" +"900","CCCCCNC(C)=O","[R1]CCCCCNC(=O)C[R2]","129.203","129.1153641","1.33","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-4-5-6-8-7(2)9/h3-6H2,1-2H3,(H,8,9)","PTBCMKWBUAWWMQ-UHFFFAOYSA-N" +"901","CCCNC(C)=O","[R1]CCCNC(=O)C[R2]","101.149","101.084063972","0.43","7","0","1","1","2","29.1","C5H11NO","InChI=1S/C5H11NO/c1-3-4-6-5(2)7/h3-4H2,1-2H3,(H,6,7)","IHPHPGLJYCDONF-UHFFFAOYSA-N" +"902","O=CC1=CC=C(N2CCN(CCCCCCCCCO)CC2)C=C1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCCCCO[R2]","332.488","332.246378264","3.69","24","2","4","1","11","43.78","C20H32N2O2","InChI=1S/C20H32N2O2/c23-17-7-5-3-1-2-4-6-12-21-13-15-22(16-14-21)20-10-8-19(18-24)9-11-20/h8-11,18,23H,1-7,12-17H2","WEDHJFMVBWTLMV-UHFFFAOYSA-N" +"903","CCCCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCCCC[R2]","316.489","316.251463644","5.28","23","2","3","0","10","23.55","C20H32N2O","InChI=1S/C20H32N2O/c1-2-3-4-5-6-7-8-13-21-14-16-22(17-15-21)20-11-9-19(18-23)10-12-20/h9-12,18H,2-8,13-17H2,1H3","BMGOQQWDWPYXNE-UHFFFAOYSA-N" +"904","CCCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCCC[R2]","302.462","302.23581358","4.74","22","2","3","0","9","23.55","C19H30N2O","InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-12-20-13-15-21(16-14-20)19-10-8-18(17-22)9-11-19/h8-11,17H,2-7,12-16H2,1H3","CPPJYZUYWLBIJT-UHFFFAOYSA-N" +"905","CCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCC[R2]","288.435","288.220163516","4.19","21","2","3","0","8","23.55","C18H28N2O","InChI=1S/C18H28N2O/c1-2-3-4-5-6-11-19-12-14-20(15-13-19)18-9-7-17(16-21)8-10-18/h7-10,16H,2-6,11-15H2,1H3","XPQVLCZXSDSCTG-UHFFFAOYSA-N" +"906","CCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCC[R2]","248.33","248.16371126","1.18","18","2","5","0","5","49.33","C13H20N4O","InChI=1S/C13H20N4O/c1-2-3-4-16-5-7-17(8-6-16)13-14-9-12(11-18)10-15-13/h9-11H,2-8H2,1H3","XEOODTHFOLADBO-UHFFFAOYSA-N" +"907","CCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCC[R2]","234.303","234.148061196","0.83","17","2","5","0","4","49.33","C12H18N4O","InChI=1S/C12H18N4O/c1-2-3-15-4-6-16(7-5-15)12-13-8-11(10-17)9-14-12/h8-10H,2-7H2,1H3","KXRMMGIROWBXFF-UHFFFAOYSA-N" +"908","CCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCC[R2]","262.357","262.179361324","1.73","19","2","5","0","6","49.33","C14H22N4O","InChI=1S/C14H22N4O/c1-2-3-4-5-17-6-8-18(9-7-17)14-15-10-13(12-19)11-16-14/h10-12H,2-9H2,1H3","NWSGZKHTZAVIBX-UHFFFAOYSA-N" +"909","CCCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCCC[R2]","276.384","276.195011388","2.27","20","2","5","0","7","49.33","C15H24N4O","InChI=1S/C15H24N4O/c1-2-3-4-5-6-18-7-9-19(10-8-18)15-16-11-14(13-20)12-17-15/h11-13H,2-10H2,1H3","XETWPJMWIJNKCM-UHFFFAOYSA-N" +"910","CCCCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCCCC[R2]","290.411","290.210661452","2.81","21","2","5","0","8","49.33","C16H26N4O","InChI=1S/C16H26N4O/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)16-17-12-15(14-21)13-18-16/h12-14H,2-11H2,1H3","NJXXSMMCJGIVTH-UHFFFAOYSA-N" +"911","NCCCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCCCN[R2]","291.399","291.20591042","0.42","21","2","6","1","8","75.35","C15H25N5O","InChI=1S/C15H25N5O/c16-5-3-1-2-4-6-19-7-9-20(10-8-19)15-17-11-14(13-21)12-18-15/h11-13H,1-10,16H2","BDWYHUOENGKEKO-UHFFFAOYSA-N" +"912","NCCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCCN[R2]","277.372","277.190260356","0.06","20","2","6","1","7","75.35","C14H23N5O","InChI=1S/C14H23N5O/c15-4-2-1-3-5-18-6-8-19(9-7-18)14-16-10-13(12-20)11-17-14/h10-12H,1-9,15H2","OAZULUUEWYPAOB-UHFFFAOYSA-N" +"913","NCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCN[R2]","263.345","263.174610292","-0.29","19","2","6","1","6","75.35","C13H21N5O","InChI=1S/C13H21N5O/c14-3-1-2-4-17-5-7-18(8-6-17)13-15-9-12(11-19)10-16-13/h9-11H,1-8,14H2","DHXPLHKSBHUODO-UHFFFAOYSA-N" +"914","NCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCN[R2]","249.318","249.158960228","-0.65","18","2","6","1","5","75.35","C12H19N5O","InChI=1S/C12H19N5O/c13-2-1-3-16-4-6-17(7-5-16)12-14-8-11(10-18)9-15-12/h8-10H,1-7,13H2","CIZRTCZAAFEONT-UHFFFAOYSA-N" +"915","NCCCCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCCCCN[R2]","305.426","305.221560484","0.96","22","2","6","1","9","75.35","C16H27N5O","InChI=1S/C16H27N5O/c17-6-4-2-1-3-5-7-20-8-10-21(11-9-20)16-18-12-15(14-22)13-19-16/h12-14H,1-11,17H2","DWJXSLJOPAAYER-UHFFFAOYSA-N" +"916","O=CC1=CC=C(C#CC2CCN(C3CCNCC3)CC2)C=C1","[R1]C(=O)C1=CC=C(C=C1)C#CC2CCN(CC2)C3CCN(CC3)[R2]","296.414","296.188863388","2.48","22","3","3","1","2","32.34","C19H24N2O","InChI=1S/C19H24N2O/c22-15-18-5-3-16(4-6-18)1-2-17-9-13-21(14-10-17)19-7-11-20-12-8-19/h3-6,15,17,19-20H,7-14H2","QLCXDGXPMMSVBD-UHFFFAOYSA-N" +"917","NCCCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCCCN[R2]","317.477","317.246712612","2.89","23","2","4","1","10","49.57","C19H31N3O","InChI=1S/C19H31N3O/c20-11-5-3-1-2-4-6-12-21-13-15-22(16-14-21)19-9-7-18(17-23)8-10-19/h7-10,17H,1-6,11-16,20H2","LBWZUSHLKKMMNK-UHFFFAOYSA-N" +"918","NCCCCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCCCCN[R2]","331.504","331.262362676","3.43","24","2","4","1","11","49.57","C20H33N3O","InChI=1S/C20H33N3O/c21-12-6-4-2-1-3-5-7-13-22-14-16-23(17-15-22)20-10-8-19(18-24)9-11-20/h8-11,18H,1-7,12-17,21H2","ZBFWEXOQCDXMIV-UHFFFAOYSA-N" +"919","NCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCN[R2]","275.396","275.19976242","1.45","20","2","4","1","7","49.57","C16H25N3O","InChI=1S/C16H25N3O/c17-8-2-1-3-9-18-10-12-19(13-11-18)16-6-4-15(14-20)5-7-16/h4-7,14H,1-3,8-13,17H2","OAZBIRCKDIGQTB-UHFFFAOYSA-N" +"920","NCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCN[R2]","289.423","289.215412484","1.81","21","2","4","1","8","49.57","C17H27N3O","InChI=1S/C17H27N3O/c18-9-3-1-2-4-10-19-11-13-20(14-12-19)17-7-5-16(15-21)6-8-17/h5-8,15H,1-4,9-14,18H2","GWYZXSMPWHWNIO-UHFFFAOYSA-N" +"921","NCCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCCN[R2]","303.45","303.231062548","2.35","22","2","4","1","9","49.57","C18H29N3O","InChI=1S/C18H29N3O/c19-10-4-2-1-3-5-11-20-12-14-21(15-13-20)18-8-6-17(16-22)7-9-18/h6-9,16H,1-5,10-15,19H2","XHFSKXOTCBJIPY-UHFFFAOYSA-N" +"922","COCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCOC[R2]","248.326","248.15247788","1.17","18","2","4","0","5","32.78","C14H20N2O2","InChI=1S/C14H20N2O2/c1-18-11-10-15-6-8-16(9-7-15)14-4-2-13(12-17)3-5-14/h2-5,12H,6-11H2,1H3","NXCINCOIPOCMDN-UHFFFAOYSA-N" +"923","CN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)C[R2]","204.273","204.126263132","1.32","15","2","3","0","2","23.55","C12H16N2O","InChI=1S/C12H16N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3","PFODEVGLOVUVHS-UHFFFAOYSA-N" +"924","CCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CC[R2]","218.3","218.141913196","1.69","16","2","3","0","3","23.55","C13H18N2O","InChI=1S/C13H18N2O/c1-2-14-7-9-15(10-8-14)13-5-3-12(11-16)4-6-13/h3-6,11H,2,7-10H2,1H3","UXVDOPUAJVRFDG-UHFFFAOYSA-N" +"925","COCCN1CCN(C2=CC=C(C=O)N=N2)CC1","[R1]C(=O)C1=NN=C(C=C1)N2CCN(CC2)CCOC[R2]","250.302","250.142975816","-0.24","18","2","6","0","5","58.56","C12H18N4O2","InChI=1S/C12H18N4O2/c1-18-9-8-15-4-6-16(7-5-15)12-3-2-11(10-17)13-14-12/h2-3,10H,4-9H2,1H3","KTJJPXYKTRJPKM-UHFFFAOYSA-N" +"926","COCCN1CCN(C2=CC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(C=C1)N2CCN(CC2)CCOC[R2]","249.314","249.147726848","0.43","18","2","5","0","5","45.67","C13H19N3O2","InChI=1S/C13H19N3O2/c1-18-9-8-15-4-6-16(7-5-15)13-3-2-12(11-17)10-14-13/h2-3,10-11H,4-9H2,1H3","DDXDJLGMOJZWPH-UHFFFAOYSA-N" +"927","COCCN1CCN(C2=CN=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(C=N1)N2CCN(CC2)CCOC[R2]","250.302","250.142975816","-0.3","18","2","6","0","5","58.56","C12H18N4O2","InChI=1S/C12H18N4O2/c1-18-7-6-15-2-4-16(5-3-15)12-9-13-11(10-17)8-14-12/h8-10H,2-7H2,1H3","AVQYUGJIJNRSFW-UHFFFAOYSA-N" +"928","COCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCOC[R2]","250.302","250.142975816","-0.21","18","2","6","0","5","58.56","C12H18N4O2","InChI=1S/C12H18N4O2/c1-18-7-6-15-2-4-16(5-3-15)12-13-8-11(10-17)9-14-12/h8-10H,2-7H2,1H3","ACNPUZJXSFRZGH-UHFFFAOYSA-N" +"929","COCCN1CCN(C2=CC=C(C=O)N=C2)CC1","[R1]C(=O)C1=NC=C(C=C1)N2CCN(CC2)CCOC[R2]","249.314","249.147726848","0.43","18","2","5","0","5","45.67","C13H19N3O2","InChI=1S/C13H19N3O2/c1-18-9-8-15-4-6-16(7-5-15)13-3-2-12(11-17)14-10-13/h2-3,10-11H,4-9H2,1H3","NWEJJQZGEDNEAQ-UHFFFAOYSA-N" +"930","C#CCOCC","[R1]CCOCC#C[R2]","84.118","84.057514876","0.56","6","0","1","0","2","9.23","C5H8O","InChI=1S/C5H8O/c1-3-5-6-4-2/h1H,4-5H2,2H3","ADJMUEKUQLFLQP-UHFFFAOYSA-N" +"931","CCOCCOCCOCCOCCO","[R1]CCOCCOCCOCCOCCO[R2]","222.281","222.146723804","-0.68","15","0","5","1","12","57.15","C10H22O5","InChI=1S/C10H22O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11/h11H,2-10H2,1H3","GTAKOUPXIUWZIA-UHFFFAOYSA-N" +"932","CCCCCCCCN1C=C(CO)N=N1","[R1]CCCCCCCCN1C=C(N=N1)CO[R2]","211.309","211.168462292","2.19","15","1","4","1","8","50.94","C11H21N3O","InChI=1S/C11H21N3O/c1-2-3-4-5-6-7-8-14-9-11(10-15)12-13-14/h9,15H,2-8,10H2,1H3","IEKALTKLFGFMSM-UHFFFAOYSA-N" +"933","CCOCCOCCN1C=C(CO)N=N1","[R1]CCOCCOCCN1C=C(N=N1)CO[R2]","215.253","215.126991404","-1.16","15","1","6","1","8","69.4","C9H17N3O3","InChI=1S/C9H17N3O3/c1-2-14-5-6-15-4-3-12-7-9(8-13)10-11-12/h7,13H,2-6,8H2,1H3","ANXFOEJMIUVYKR-UHFFFAOYSA-N" +"934","CCOCCOCCOCCN1C=C(CO)N=N1","[R1]CCOCCOCCOCCN1C=C(N=N1)CO[R2]","259.306","259.153206152","-1.3","18","1","7","1","11","78.63","C11H21N3O4","InChI=1S/C11H21N3O4/c1-2-16-5-6-18-8-7-17-4-3-14-9-11(10-15)12-13-14/h9,15H,2-8,10H2,1H3","JQDWUIXCABEAEW-UHFFFAOYSA-N" +"935","CC(=O)NCCNC(=O)CO","[R1]CC(=O)NCCNC(=O)CO[R2]","160.173","160.084792244","-1.8","11","0","3","3","4","78.43","C6H12N2O3","InChI=1S/C6H12N2O3/c1-5(10)7-2-3-8-6(11)4-9/h9H,2-4H2,1H3,(H,7,10)(H,8,11)","JWGSAIZRDOFOEH-UHFFFAOYSA-N" +"936","CC(=O)NCCCNC(=O)CO","[R1]CC(=O)NCCCNC(=O)CO[R2]","174.2","174.100442308","-1.44","12","0","3","3","5","78.43","C7H14N2O3","InChI=1S/C7H14N2O3/c1-6(11)8-3-2-4-9-7(12)5-10/h10H,2-5H2,1H3,(H,8,11)(H,9,12)","CHIKLXYQCFDKRA-UHFFFAOYSA-N" +"937","CC(=O)NCCCCCNC(=O)CO","[R1]CC(=O)NCCCCCNC(=O)CO[R2]","202.254","202.131742436","-0.73","14","0","3","3","7","78.43","C9H18N2O3","InChI=1S/C9H18N2O3/c1-8(13)10-5-3-2-4-6-11-9(14)7-12/h12H,2-7H2,1H3,(H,10,13)(H,11,14)","JLRWBEZBLSVYBD-UHFFFAOYSA-N" +"938","CC(=O)NCCCCCCNC(=O)CO","[R1]CC(=O)NCCCCCCNC(=O)CO[R2]","216.281","216.1473925","-0.37","15","0","3","3","8","78.43","C10H20N2O3","InChI=1S/C10H20N2O3/c1-9(14)11-6-4-2-3-5-7-12-10(15)8-13/h13H,2-8H2,1H3,(H,11,14)(H,12,15)","KJPXHCILCUXKMA-UHFFFAOYSA-N" +"939","CC(=O)NCCOCCNC(=O)CO","[R1]CC(=O)NCCOCCNC(=O)CO[R2]","204.226","204.111006992","-1.95","14","0","4","3","7","87.66","C8H16N2O4","InChI=1S/C8H16N2O4/c1-7(12)9-2-4-14-5-3-10-8(13)6-11/h11H,2-6H2,1H3,(H,9,12)(H,10,13)","FXKBINPJWPVOTP-UHFFFAOYSA-N" +"940","NCCCCCO","[R1]NCCCCCO[R2]","103.165","103.099714036","-0.33","7","0","2","2","4","46.25","C5H13NO","InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2","LQGKDMHENBFVRC-UHFFFAOYSA-N" +"941","NCCNC(=O)CO","[R1]NCCNC(=O)CO[R2]","118.136","118.07422756","-2.05","8","0","3","3","3","75.35","C4H10N2O2","InChI=1S/C4H10N2O2/c5-1-2-6-4(8)3-7/h7H,1-3,5H2,(H,6,8)","IHQDUEDKOPTHNY-UHFFFAOYSA-N" +"942","NCCCNC(=O)CO","[R1]NCCCNC(=O)CO[R2]","132.163","132.089877624","-1.7","9","0","3","3","4","75.35","C5H12N2O2","InChI=1S/C5H12N2O2/c6-2-1-3-7-5(9)4-8/h8H,1-4,6H2,(H,7,9)","AYRTYYKMBLVODF-UHFFFAOYSA-N" +"943","NCCCCCNC(=O)CO","[R1]NCCCCCNC(=O)CO[R2]","160.217","160.121177752","-0.98","11","0","3","3","6","75.35","C7H16N2O2","InChI=1S/C7H16N2O2/c8-4-2-1-3-5-9-7(11)6-10/h10H,1-6,8H2,(H,9,11)","SFBZTMMQUMHXQN-UHFFFAOYSA-N" +"944","NCCCCCCNC(=O)CO","[R1]NCCCCCCNC(=O)CO[R2]","174.244","174.136827816","-0.62","12","0","3","3","7","75.35","C8H18N2O2","InChI=1S/C8H18N2O2/c9-5-3-1-2-4-6-10-8(12)7-11/h11H,1-7,9H2,(H,10,12)","LYPXVPQYJHRDFB-UHFFFAOYSA-N" +"945","NCCCCCCCNC(=O)CO","[R1]NCCCCCCCNC(=O)CO[R2]","188.271","188.15247788","-0.08","13","0","3","3","8","75.35","C9H20N2O2","InChI=1S/C9H20N2O2/c10-6-4-2-1-3-5-7-11-9(13)8-12/h12H,1-8,10H2,(H,11,13)","NXUCFNATDPJBIC-UHFFFAOYSA-N" +"946","C#CCCC(N)=O","[R1]NC(=O)CCC#C[R2]","97.117","97.052763844","-0.35","7","0","1","1","2","43.09","C5H7NO","InChI=1S/C5H7NO/c1-2-3-4-5(6)7/h1H,3-4H2,(H2,6,7)","KNEPBZMJMJUNQX-UHFFFAOYSA-N" +"947","C#CCCCC(N)=O","[R1]NC(=O)CCCC#C[R2]","111.144","111.068413908","0.01","8","0","1","1","3","43.09","C6H9NO","InChI=1S/C6H9NO/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H2,7,8)","DRXWSHCGSIJSID-UHFFFAOYSA-N" +"948","C#CCCCCC(N)=O","[R1]NC(=O)CCCCC#C[R2]","125.171","125.084063972","0.55","9","0","1","1","4","43.09","C7H11NO","InChI=1S/C7H11NO/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H2,8,9)","WEGGYBNXYQHSQO-UHFFFAOYSA-N" +"949","NCCOCCO","[R1]NCCOCCO[R2]","105.137","105.078978592","-1.55","7","0","3","2","4","55.48","C4H11NO2","InChI=1S/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2","GIAFURWZWWWBQT-UHFFFAOYSA-N" +"950","NCCOCCOCCO","[R1]NCCOCCOCCO[R2]","149.19","149.10519334","-1.69","10","0","4","2","7","64.71","C6H15NO3","InChI=1S/C6H15NO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-7H2","ASDQMECUMYIVBG-UHFFFAOYSA-N" +"951","CCCCCCCCNC(=O)CC","[R1]CCC(=O)NCCCCCCCC[R2]","185.311","185.177964356","3.43","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-6-7-8-9-10-12-11(13)4-2/h3-10H2,1-2H3,(H,12,13)","RCNSZOSXOKUSCL-UHFFFAOYSA-N" +"952","CCC(=O)NCCCCNCC=O","[R1]CCC(=O)NCCCCNCC(=O)[R2]","186.255","186.136827816","-0.17","13","0","3","2","8","58.2","C9H18N2O2","InChI=1S/C9H18N2O2/c1-2-9(13)11-6-4-3-5-10-7-8-12/h8,10H,2-7H2,1H3,(H,11,13)","XGRNWTWHTZDCIG-UHFFFAOYSA-N" +"953","CCC(=O)NCCCCCCNCC=O","[R1]CCC(=O)NCCCCCCNCC(=O)[R2]","214.309","214.168127944","0.54","15","0","3","2","10","58.2","C11H22N2O2","InChI=1S/C11H22N2O2/c1-2-11(15)13-8-6-4-3-5-7-12-9-10-14/h10,12H,2-9H2,1H3,(H,13,15)","QVQAHLBIFVURJF-UHFFFAOYSA-N" +"954","CCC(=O)NCCCCCCCCNCC=O","[R1]CCC(=O)NCCCCCCCCNCC(=O)[R2]","242.363","242.199428072","1.62","17","0","3","2","12","58.2","C13H26N2O2","InChI=1S/C13H26N2O2/c1-2-13(17)15-10-8-6-4-3-5-7-9-14-11-12-16/h12,14H,2-11H2,1H3,(H,15,17)","GYNAJAVMRWINBN-UHFFFAOYSA-N" +"955","CCC(=O)NCCOCCNCC=O","[R1]CCC(=O)NCCOCCNCC(=O)[R2]","202.254","202.131742436","-1.04","14","0","4","2","9","67.43","C9H18N2O3","InChI=1S/C9H18N2O3/c1-2-9(13)11-5-8-14-7-4-10-3-6-12/h6,10H,2-5,7-8H2,1H3,(H,11,13)","VSGVZXJYXPORPB-UHFFFAOYSA-N" +"956","CCC(=O)NCCOCCOCCNCC=O","[R1]CCC(=O)NCCOCCOCCNCC(=O)[R2]","246.307","246.157957184","-1.18","17","0","5","2","12","76.66","C11H22N2O4","InChI=1S/C11H22N2O4/c1-2-11(15)13-5-8-17-10-9-16-7-4-12-3-6-14/h6,12H,2-5,7-10H2,1H3,(H,13,15)","OIJWZFOMOBKPDT-UHFFFAOYSA-N" +"957","CCC(=O)NCCOCCOCCOCCNCC=O","[R1]CCC(=O)NCCOCCOCCOCCNCC(=O)[R2]","290.36","290.184171932","-1.33","20","0","6","2","15","85.89","C13H26N2O5","InChI=1S/C13H26N2O5/c1-2-13(17)15-5-8-19-10-12-20-11-9-18-7-4-14-3-6-16/h6,14H,2-5,7-12H2,1H3,(H,15,17)","QUDIUNZQAQSCGY-UHFFFAOYSA-N" +"958","CCC(=O)NCCCCNCCC=O","[R1]CCC(=O)NCCCCNCCC(=O)[R2]","200.282","200.15247788","-0.27","14","0","3","2","9","58.2","C10H20N2O2","InChI=1S/C10H20N2O2/c1-2-10(14)12-8-4-3-6-11-7-5-9-13/h9,11H,2-8H2,1H3,(H,12,14)","BFLFIMOTAZXOOR-UHFFFAOYSA-N" +"959","CCC(=O)NCCCCCCNCCC=O","[R1]CCC(=O)NCCCCCCNCCC(=O)[R2]","228.336","228.183778008","0.44","16","0","3","2","11","58.2","C12H24N2O2","InChI=1S/C12H24N2O2/c1-2-12(16)14-10-6-4-3-5-8-13-9-7-11-15/h11,13H,2-10H2,1H3,(H,14,16)","ZRHHQLIPOIANNN-UHFFFAOYSA-N" +"960","CCC(=O)NCCOCCNCCC=O","[R1]CCC(=O)NCCOCCNCCC(=O)[R2]","216.281","216.1473925","-1.13","15","0","4","2","10","67.43","C10H20N2O3","InChI=1S/C10H20N2O3/c1-2-10(14)12-6-9-15-8-5-11-4-3-7-13/h7,11H,2-6,8-9H2,1H3,(H,12,14)","NPQYVPWHMDNIIO-UHFFFAOYSA-N" +"961","CCC(=O)NCCOCCOCCNCCC=O","[R1]CCC(=O)NCCOCCOCCNCCC(=O)[R2]","260.334","260.173607248","-1.28","18","0","5","2","13","76.66","C12H24N2O4","InChI=1S/C12H24N2O4/c1-2-12(16)14-6-9-18-11-10-17-8-5-13-4-3-7-15/h7,13H,2-6,8-11H2,1H3,(H,14,16)","YXOZGMDVCSMFEO-UHFFFAOYSA-N" +"962","CCC(=O)NCCCCNC(=O)CO","[R1]CCC(=O)NCCCCNC(=O)CO[R2]","202.254","202.131742436","-0.61","14","0","3","3","7","78.43","C9H18N2O3","InChI=1S/C9H18N2O3/c1-2-8(13)10-5-3-4-6-11-9(14)7-12/h12H,2-7H2,1H3,(H,10,13)(H,11,14)","BMKGRZVHBMIQOK-UHFFFAOYSA-N" +"963","CCC(=O)NCCCCCCNC(=O)CO","[R1]CCC(=O)NCCCCCCNC(=O)CO[R2]","230.308","230.163042564","0.1","16","0","3","3","9","78.43","C11H22N2O3","InChI=1S/C11H22N2O3/c1-2-10(15)12-7-5-3-4-6-8-13-11(16)9-14/h14H,2-9H2,1H3,(H,12,15)(H,13,16)","MKVKXGSQRHLSLH-UHFFFAOYSA-N" +"964","CCC(=O)NCCCCCCCCNC(=O)CO","[R1]CCC(=O)NCCCCCCCCNC(=O)CO[R2]","258.362","258.194342692","1.18","18","0","3","3","11","78.43","C13H26N2O3","InChI=1S/C13H26N2O3/c1-2-12(17)14-9-7-5-3-4-6-8-10-15-13(18)11-16/h16H,2-11H2,1H3,(H,14,17)(H,15,18)","ZEGWMZYHPJAPDX-UHFFFAOYSA-N" +"965","CCC(=O)NCCOCCNC(=O)CO","[R1]CCC(=O)NCCOCCNC(=O)CO[R2]","218.253","218.126657056","-1.48","15","0","4","3","8","87.66","C9H18N2O4","InChI=1S/C9H18N2O4/c1-2-8(13)10-3-5-15-6-4-11-9(14)7-12/h12H,2-7H2,1H3,(H,10,13)(H,11,14)","QAEYEPVQGPGHDZ-UHFFFAOYSA-N" +"966","CCC(=O)NCCOCCOCCNC(=O)CO","[R1]CCC(=O)NCCOCCOCCNC(=O)CO[R2]","262.306","262.152871804","-1.62","18","0","5","3","11","96.89","C11H22N2O5","InChI=1S/C11H22N2O5/c1-2-10(15)12-3-5-17-7-8-18-6-4-13-11(16)9-14/h14H,2-9H2,1H3,(H,12,15)(H,13,16)","FLRGLMYGMGIDDO-UHFFFAOYSA-N" +"967","CCC(=O)NCCOCCOCCOCCNC(=O)CO","[R1]CCC(=O)NCCOCCOCCOCCNC(=O)CO[R2]","306.359","306.179086552","-1.77","21","0","6","3","14","106.12","C13H26N2O6","InChI=1S/C13H26N2O6/c1-2-12(17)14-3-5-19-7-9-21-10-8-20-6-4-15-13(18)11-16/h16H,2-11H2,1H3,(H,14,17)(H,15,18)","LNVXGEATCIPVSB-UHFFFAOYSA-N" +"968","CCOCCOCCN(C)CC=O","[R1]CCOCCOCCN(C)CC(=O)[R2]","189.255","189.136493468","-0.13","13","0","4","0","9","38.77","C9H19NO3","InChI=1S/C9H19NO3/c1-3-12-8-9-13-7-5-10(2)4-6-11/h6H,3-5,7-9H2,1-2H3","NCFBSCAHPYQLNT-UHFFFAOYSA-N" +"969","CCOCCOCCOCCN(C)CC=O","[R1]CCOCCOCCOCCN(C)CC(=O)[R2]","233.308","233.162708216","-0.28","16","0","5","0","12","48","C11H23NO4","InChI=1S/C11H23NO4/c1-3-14-8-9-16-11-10-15-7-5-12(2)4-6-13/h6H,3-5,7-11H2,1-2H3","SYGRXDVWYZCFJZ-UHFFFAOYSA-N" +"970","CCOCCOCCOCCOCCN(C)CC=O","[R1]CCOCCOCCOCCOCCN(C)CC(=O)[R2]","277.361","277.188922964","-0.43","19","0","6","0","15","57.23","C13H27NO5","InChI=1S/C13H27NO5/c1-3-16-8-9-18-12-13-19-11-10-17-7-5-14(2)4-6-15/h6H,3-5,7-13H2,1-2H3","TYIOYOVEQMGKPQ-UHFFFAOYSA-N" +"971","NCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCN[R2]","249.307","249.157622836","-1.87","17","0","6","1","14","80.01","C11H23NO5","InChI=1S/C11H23NO5/c12-2-5-15-7-9-17-11-10-16-8-6-14-4-1-3-13/h3H,1-2,4-12H2","ORBOSPTWQGKEDA-UHFFFAOYSA-N" +"972","CCOCCNC(=O)CO","[R1]CCOCCNC(=O)CO[R2]","147.174","147.089543276","-0.89","10","0","3","2","5","58.56","C6H13NO3","InChI=1S/C6H13NO3/c1-2-10-4-3-7-6(9)5-8/h8H,2-5H2,1H3,(H,7,9)","BOQCRSNIDAXGBH-UHFFFAOYSA-N" +"973","CCOCCOCCNC(=O)CO","[R1]CCOCCOCCNC(=O)CO[R2]","191.227","191.115758024","-1.04","13","0","4","2","8","67.79","C8H17NO4","InChI=1S/C8H17NO4/c1-2-12-5-6-13-4-3-9-8(11)7-10/h10H,2-7H2,1H3,(H,9,11)","YSJMRGUNPOPSRN-UHFFFAOYSA-N" +"974","CCOCCOCCOCCOCCNC(=O)CO","[R1]CCOCCOCCOCCOCCNC(=O)CO[R2]","279.333","279.16818752","-1.34","19","0","6","2","14","86.25","C12H25NO6","InChI=1S/C12H25NO6/c1-2-16-5-6-18-9-10-19-8-7-17-4-3-13-12(15)11-14/h14H,2-11H2,1H3,(H,13,15)","NUHSPVQXOVPPHQ-UHFFFAOYSA-N" +"975","CCOCCOCC(N)=O","[R1]NC(=O)COCCOCC[R2]","147.174","147.089543276","-0.76","10","0","3","1","6","61.55","C6H13NO3","InChI=1S/C6H13NO3/c1-2-9-3-4-10-5-6(7)8/h2-5H2,1H3,(H2,7,8)","NHCPQLWQFVVDHX-UHFFFAOYSA-N" +"976","CCOCCOCCOCC(N)=O","[R1]NC(=O)COCCOCCOCC[R2]","191.227","191.115758024","-0.91","13","0","4","1","9","70.78","C8H17NO4","InChI=1S/C8H17NO4/c1-2-11-3-4-12-5-6-13-7-8(9)10/h2-7H2,1H3,(H2,9,10)","NNBNUYZWLQIAQC-UHFFFAOYSA-N" +"977","CCOCCOCCOCCOCC(N)=O","[R1]NC(=O)COCCOCCOCCOCC[R2]","235.28","235.141972772","-1.05","16","0","5","1","12","80.01","C10H21NO5","InChI=1S/C10H21NO5/c1-2-13-3-4-14-5-6-15-7-8-16-9-10(11)12/h2-9H2,1H3,(H2,11,12)","HORIVGWLKLJAPF-UHFFFAOYSA-N" +"978","CCC(N)=O","[R1]NC(=O)CC[R2]","73.095","73.052763844","-0.39","5","0","1","1","1","43.09","C3H7NO","InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)","QLNJFJADRCOGBJ-UHFFFAOYSA-N" +"979","CCCCC(N)=O","[R1]NC(=O)CCCC[R2]","101.149","101.084063972","0.51","7","0","1","1","3","43.09","C5H11NO","InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)","IPWFJLQDVFKJDU-UHFFFAOYSA-N" +"980","CCCCCCC(N)=O","[R1]NC(=O)CCCCCC[R2]","129.203","129.1153641","1.59","9","0","1","1","5","43.09","C7H15NO","InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)","AEDIXYWIVPYNBI-UHFFFAOYSA-N" +"981","CCCCCCCCC(N)=O","[R1]NC(=O)CCCCCCCC[R2]","157.257","157.146664228","2.68","11","0","1","1","7","43.09","C9H19NO","InChI=1S/C9H19NO/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H2,10,11)","GHLZUHZBBNDWHW-UHFFFAOYSA-N" +"982","CCOCCOCCOCCCCC=O","[R1]C(=O)CCCCOCCOCCOCC[R2]","218.293","218.151809184","0.3","15","0","4","0","12","44.76","C11H22O4","InChI=1S/C11H22O4/c1-2-13-8-9-15-11-10-14-7-5-3-4-6-12/h6H,2-5,7-11H2,1H3","TVTONMGAFMBIEE-UHFFFAOYSA-N" +"983","CCCOCCCCOCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCOCCCCOCCC[R2]","273.373","273.194008344","0.58","19","0","4","1","14","64.63","C14H27NO4","InChI=1S/C14H27NO4/c1-2-10-18-11-3-4-12-19-13-6-8-15-14(17)7-5-9-16/h9H,2-8,10-13H2,1H3,(H,15,17)","LYEKRVSKERKZTQ-UHFFFAOYSA-N" +"984","CCCCCCOCCCCCOCCCCC=O","[R1]C(=O)CCCCOCCCCCOCCCCCC[R2]","272.429","272.235144884","3.48","19","0","3","0","16","35.53","C16H32O3","InChI=1S/C16H32O3/c1-2-3-4-8-13-18-15-10-6-11-16-19-14-9-5-7-12-17/h12H,2-11,13-16H2,1H3","MREZGIJDDKLJAB-UHFFFAOYSA-N" +"985","CCCCCCOCCCCCCOCCCCCC=O","[R1]C(=O)CCCCCOCCCCCCOCCCCCC[R2]","300.483","300.266445012","4.2","21","0","3","0","18","35.53","C18H36O3","InChI=1S/C18H36O3/c1-2-3-4-10-15-20-17-12-7-8-13-18-21-16-11-6-5-9-14-19/h14H,2-13,15-18H2,1H3","SGYAHJQVKILNRH-UHFFFAOYSA-N" +"986","CCCCOCCCCOCCCCOCCCCCC=O","[R1]C(=O)CCCCCOCCCCOCCCCOCCCC[R2]","316.482","316.261359632","2.97","22","0","4","0","19","44.76","C18H36O4","InChI=1S/C18H36O4/c1-2-3-13-20-15-8-9-17-22-18-11-10-16-21-14-7-5-4-6-12-19/h12H,2-11,13-18H2,1H3","ILSJXDDMHYRCAR-UHFFFAOYSA-N" +"987","CCCCCCOCCCCOCCCCOCCCCOCCCCCC=O","[R1]C(=O)CCCCCOCCCCOCCCCOCCCCOCCCCCC[R2]","416.643","416.350174636","4.62","29","0","5","0","26","53.99","C24H48O5","InChI=1S/C24H48O5/c1-2-3-4-8-17-26-19-10-12-21-28-23-14-15-24-29-22-13-11-20-27-18-9-6-5-7-16-25/h16H,2-15,17-24H2,1H3","HFKSJAJZQDJXQR-UHFFFAOYSA-N" +"988","CCCCCCOCCOCCOCCOCCOCCOCCCCCC=O","[R1]C(=O)CCCCCOCCOCCOCCOCCOCCOCCCCCC[R2]","420.587","420.308703748","2.18","29","0","7","0","26","72.45","C22H44O7","InChI=1S/C22H44O7/c1-2-3-4-8-11-24-13-15-26-17-19-28-21-22-29-20-18-27-16-14-25-12-9-6-5-7-10-23/h10H,2-9,11-22H2,1H3","AZIKOAQQSVTNGC-UHFFFAOYSA-N" +"989","CCOCCOCCOCCN","[R1]CCOCCOCCOCCN[R2]","177.244","177.136493468","-0.79","12","0","4","1","9","53.71","C8H19NO3","InChI=1S/C8H19NO3/c1-2-10-5-6-12-8-7-11-4-3-9/h2-9H2,1H3","WWJVRDMJNJTOBL-UHFFFAOYSA-N" +"990","NCCOCCOCCNC(=O)CO","[R1]NCCOCCOCCNC(=O)CO[R2]","206.242","206.126657056","-2.35","14","0","5","3","9","93.81","C8H18N2O4","InChI=1S/C8H18N2O4/c9-1-3-13-5-6-14-4-2-10-8(12)7-11/h11H,1-7,9H2,(H,10,12)","YSTUQSIFXBNAOT-UHFFFAOYSA-N" +"991","NCCOCCNC(=O)CO","[R1]NCCOCCNC(=O)CO[R2]","162.189","162.100442308","-2.2","11","0","4","3","6","84.58","C6H14N2O3","InChI=1S/C6H14N2O3/c7-1-3-11-4-2-8-6(10)5-9/h9H,1-5,7H2,(H,8,10)","FTBLOENAESLBFM-UHFFFAOYSA-N" +"992","CCOCCOCCOCCOCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","410.504","410.251582796","-1.15","28","0","9","0","25","90.91","C19H38O9","InChI=1S/C19H38O9/c1-2-21-6-7-23-10-11-25-14-15-27-18-19-28-17-16-26-13-12-24-9-8-22-5-3-4-20/h4H,2-3,5-19H2,1H3","NSIIVBKTTWZVBU-UHFFFAOYSA-N" +"993","CCCOCCOCCOCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCOCCOCCOCCC[R2]","289.372","289.188922964","-0.28","20","0","5","1","15","73.86","C14H27NO5","InChI=1S/C14H27NO5/c1-2-8-18-10-12-20-13-11-19-9-4-6-15-14(17)5-3-7-16/h7H,2-6,8-13H2,1H3,(H,15,17)","KAZVYKPEGHVBSS-UHFFFAOYSA-N" +"994","CCCNC(=O)CCOCCOCCOCC","[R1]CCCNC(=O)CCOCCOCCOCC[R2]","247.335","247.17835828","0.29","17","0","4","1","12","56.79","C12H25NO4","InChI=1S/C12H25NO4/c1-3-6-13-12(14)5-7-16-10-11-17-9-8-15-4-2/h3-11H2,1-2H3,(H,13,14)","NBKPZJBBKGPIJV-UHFFFAOYSA-N" +"995","CCCNC(=O)CCOCCOCCOCCOCC","[R1]CCCNC(=O)CCOCCOCCOCCOCC[R2]","291.388","291.204573028","0.14","20","0","5","1","15","66.02","C14H29NO5","InChI=1S/C14H29NO5/c1-3-6-15-14(16)5-7-18-10-11-20-13-12-19-9-8-17-4-2/h3-13H2,1-2H3,(H,15,16)","DFLDBRXTRJJFKC-UHFFFAOYSA-N" +"996","CCCNC(=O)CCOCCOCCOCCOCCOCC","[R1]CCCNC(=O)CCOCCOCCOCCOCCOCC[R2]","335.441","335.230787776","0","23","0","6","1","18","75.25","C16H33NO6","InChI=1S/C16H33NO6/c1-3-6-17-16(18)5-7-20-10-11-22-14-15-23-13-12-21-9-8-19-4-2/h3-15H2,1-2H3,(H,17,18)","UDSYHQHLBBGNDT-UHFFFAOYSA-N" +"997","CCCNC(=O)CCOCCOCCOCCOCCOCCOCC","[R1]CCCNC(=O)CCOCCOCCOCCOCCOCCOCC[R2]","379.494","379.257002524","-0.15","26","0","7","1","21","84.48","C18H37NO7","InChI=1S/C18H37NO7/c1-3-6-19-18(20)5-7-22-10-11-24-14-15-26-17-16-25-13-12-23-9-8-21-4-2/h3-17H2,1-2H3,(H,19,20)","REPCTFQRHOGVEE-UHFFFAOYSA-N" +"998","CCCNC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCC","[R1]CCCNC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCC[R2]","626.785","626.398975296","-1.49","43","0","12","2","36","150.5","C29H58N2O12","InChI=1S/C29H58N2O12/c1-3-7-30-28(32)5-9-35-14-17-39-23-26-43-27-24-41-19-16-37-11-8-31-29(33)6-10-36-15-18-40-22-25-42-21-20-38-13-12-34-4-2/h3-27H2,1-2H3,(H,30,32)(H,31,33)","DDCZNDUMQFIGCE-UHFFFAOYSA-N" +"999","CCCCCCNC(=O)CC","[R1]CCCCCCNC(=O)CC[R2]","157.257","157.146664228","2.35","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-6-7-8-10-9(11)4-2/h3-8H2,1-2H3,(H,10,11)","WVNFFHLXDXOSGO-UHFFFAOYSA-N" +"1000","CCOCCOCCOCCOCCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)CCOCCOCCOCCOCC[R2]","317.426","317.220223092","0.28","22","1","5","0","13","57.23","C16H31NO5","InChI=1S/C16H31NO5/c1-2-19-10-11-21-14-15-22-13-12-20-9-6-16(18)17-7-4-3-5-8-17/h2-15H2,1H3","GORQSGKROVUXHB-UHFFFAOYSA-N" +"1001","CCOCCOCCOCCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)CCOCCOCCOCC[R2]","273.373","273.194008344","0.43","19","1","4","0","10","48","C14H27NO4","InChI=1S/C14H27NO4/c1-2-17-10-11-19-13-12-18-9-6-14(16)15-7-4-3-5-8-15/h2-13H2,1H3","IOKWKYZOEBVEBU-UHFFFAOYSA-N" +"1002","CCOCCOCCOCCC(=O)N1CC(C)C1","[R1]CC1CN(C1)C(=O)CCOCCOCCOCC[R2]","259.346","259.17835828","0.15","18","1","4","0","10","48","C13H25NO4","InChI=1S/C13H25NO4/c1-3-16-6-7-18-9-8-17-5-4-13(15)14-10-12(2)11-14/h12H,3-11H2,1-2H3","CUZHEHSKFZQZPO-UHFFFAOYSA-N" +"1003","CCCCCCCCCC(=O)N1CCN(CC2=CC=C(C)C=C2)CC1","[R1]CCCCCCCCCC(=O)N1CCN(CC1)CC2=CC=C(C=C2)C[R2]","344.543","344.282763772","5.47","25","2","2","0","10","23.55","C22H36N2O","InChI=1S/C22H36N2O/c1-3-4-5-6-7-8-9-10-22(25)24-17-15-23(16-18-24)19-21-13-11-20(2)12-14-21/h11-14H,3-10,15-19H2,1-2H3","XZIZADNFZVHVRR-UHFFFAOYSA-N" +"1004","CCCCCCCCCC(=O)N1CCNCC1","[R1]CCCCCCCCCC(=O)N1CCN(CC1)[R2]","240.391","240.220163516","3.14","17","1","2","1","8","32.34","C14H28N2O","InChI=1S/C14H28N2O/c1-2-3-4-5-6-7-8-9-14(17)16-12-10-15-11-13-16/h15H,2-13H2,1H3","CJFPGCKUAUNMHO-UHFFFAOYSA-N" +"1005","CCCOCCCCOCCCNC(C)=O","[R1]CC(=O)NCCCOCCCCOCCC[R2]","231.336","231.18344366","1.21","16","0","3","1","11","47.56","C12H25NO3","InChI=1S/C12H25NO3/c1-3-8-15-9-4-5-10-16-11-6-7-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","QXBRTKUNDWWBCM-UHFFFAOYSA-N" +"1006","CCOCC1=CN(CCOCCOCCC=O)N=N1","[R1]C(=O)CCOCCOCCN1C=C(N=N1)COCC[R2]","271.317","271.153206152","-1.19","19","1","7","0","12","75.47","C12H21N3O4","InChI=1S/C12H21N3O4/c1-2-17-11-12-10-15(14-13-12)4-7-19-9-8-18-6-3-5-16/h5,10H,2-4,6-9,11H2,1H3","VRVRIXZCPFKIQB-UHFFFAOYSA-N" +"1007","C#CCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCC#C[R2]","244.287","244.13107374","-0.82","17","0","5","0","13","53.99","C12H20O5","InChI=1S/C12H20O5/c1-2-5-14-7-9-16-11-12-17-10-8-15-6-3-4-13/h1,4H,3,5-12H2","NEBHYQIAMLUJDI-UHFFFAOYSA-N" +"1008","OCCOCCO","[R1]OCCOCCO[R2]","106.121","106.06299418","-1.29","7","0","3","2","4","49.69","C4H10O3","InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","MTHSVFCYNBDYFN-UHFFFAOYSA-N" +"1009","OCC1=CN=C(CO)C=N1","[R1]OCC1=CN=C(C=N1)CO[R2]","140.142","140.058577496","-1.92","10","1","4","2","2","66.24","C6H8N2O2","InChI=1S/C6H8N2O2/c9-3-5-1-7-6(4-10)2-8-5/h1-2,9-10H,3-4H2","HTXOIHGJECPJIU-UHFFFAOYSA-N" +"1010","CCOCCN1C=C(COCC)N=N1","[R1]CCOCC1=CN(N=N1)CCOCC[R2]","199.254","199.132076784","-0.11","14","1","5","0","7","49.17","C9H17N3O2","InChI=1S/C9H17N3O2/c1-3-13-6-5-12-7-9(10-11-12)8-14-4-2/h7H,3-6,8H2,1-2H3","GRLLJNJWRWKWSX-UHFFFAOYSA-N" +"1011","CCOCCOCCOCCN1C=C(COCC)N=N1","[R1]CCOCC1=CN(N=N1)CCOCCOCCOCC[R2]","287.36","287.18450628","-0.4","20","1","7","0","13","67.63","C13H25N3O4","InChI=1S/C13H25N3O4/c1-3-17-7-8-20-10-9-19-6-5-16-11-13(14-15-16)12-18-4-2/h11H,3-10,12H2,1-2H3","YBYSAXFBXHPGBP-UHFFFAOYSA-N" +"1012","CN1CCNCC1","[R1]N1CCN(CC1)C[R2]","100.165","100.100048384","-0.39","7","1","2","1","0","15.27","C5H12N2","InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3","PVOAHINGSUIXLS-UHFFFAOYSA-N" +"1013","CCCO","[R1]OCCC[R2]","60.096","60.057514876","0.44","4","0","1","1","1","20.23","C3H8O","InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","BDERNNFJNOPAEC-UHFFFAOYSA-N" +"1014","CC(=O)NCCCN(C)C(C)C","[R1]C(C)(C)N(C)CCCNC(=O)C[R2]","172.272","172.15756326","0.73","12","0","2","1","5","32.34","C9H20N2O","InChI=1S/C9H20N2O/c1-8(2)11(4)7-5-6-10-9(3)12/h8H,5-7H2,1-4H3,(H,10,12)","KDDWELLQASOHNW-UHFFFAOYSA-N" +"1015","CC(=O)NCCCCN(C)C(C)C","[R1]C(C)(C)N(C)CCCCNC(=O)C[R2]","186.299","186.173213324","1.09","13","0","2","1","6","32.34","C10H22N2O","InChI=1S/C10H22N2O/c1-9(2)12(4)8-6-5-7-11-10(3)13/h9H,5-8H2,1-4H3,(H,11,13)","LVBHCIMSCQFXKA-UHFFFAOYSA-N" +"1016","CC(=O)NCCOCCN(C)C(C)C","[R1]C(C)(C)N(C)CCOCCNC(=O)C[R2]","202.298","202.168127944","0.23","14","0","3","1","7","41.57","C10H22N2O2","InChI=1S/C10H22N2O2/c1-9(2)12(4)6-8-14-7-5-11-10(3)13/h9H,5-8H2,1-4H3,(H,11,13)","BXCKIGATIPFOMS-UHFFFAOYSA-N" +"1017","CC(=O)NCCOCCOCCN(C)C(C)C","[R1]C(C)(C)N(C)CCOCCOCCNC(=O)C[R2]","246.351","246.194342692","0.08","17","0","4","1","10","50.8","C12H26N2O3","InChI=1S/C12H26N2O3/c1-11(2)14(4)6-8-17-10-9-16-7-5-13-12(3)15/h11H,5-10H2,1-4H3,(H,13,15)","WDKNYGIKNAZDNY-UHFFFAOYSA-N" +"1018","CC(=O)NCCOCCOCCOCCN(C)C(C)C","[R1]C(C)(C)N(C)CCOCCOCCOCCNC(=O)C[R2]","290.404","290.22055744","-0.06","20","0","5","1","13","60.03","C14H30N2O4","InChI=1S/C14H30N2O4/c1-13(2)16(4)6-8-19-10-12-20-11-9-18-7-5-15-14(3)17/h13H,5-12H2,1-4H3,(H,15,17)","MFJGKGROGOLTMK-UHFFFAOYSA-N" +"1019","CC(=O)NCCN(C)C(C)C","[R1]C(C)(C)N(C)CCNC(=O)C[R2]","158.245","158.141913196","0.38","11","0","2","1","4","32.34","C8H18N2O","InChI=1S/C8H18N2O/c1-7(2)10(4)6-5-9-8(3)11/h7H,5-6H2,1-4H3,(H,9,11)","WFGDITSPCFYUOZ-UHFFFAOYSA-N" +"1020","CCCCN(C)C(C)C","[R1]C(C)(C)N(C)CCCC[R2]","129.247","129.151749608","2.31","9","0","1","0","4","3.24","C8H19N","InChI=1S/C8H19N/c1-5-6-7-9(4)8(2)3/h8H,5-7H2,1-4H3","KKBDINYFLTTZAQ-UHFFFAOYSA-N" +"1021","CCCN(C)C(C)C","[R1]C(C)(C)N(C)CCC[R2]","115.22","115.136099544","1.96","8","0","1","0","3","3.24","C7H17N","InChI=1S/C7H17N/c1-5-6-8(4)7(2)3/h7H,5-6H2,1-4H3","OYQDUCLFZSKBCZ-UHFFFAOYSA-N" +"1022","CC(C)N(C)CCCNC(=O)CO","[R1]C(C)(C)N(C)CCCNC(=O)CO[R2]","188.271","188.15247788","0.08","13","0","3","2","6","52.57","C9H20N2O2","InChI=1S/C9H20N2O2/c1-8(2)11(3)6-4-5-10-9(13)7-12/h8,12H,4-7H2,1-3H3,(H,10,13)","GECLTMRIXDTICE-UHFFFAOYSA-N" +"1023","CC(=O)NCCCN(C)C","[R1]CN(C)CCCNC(=O)C[R2]","144.218","144.126263132","-0.06","10","0","2","1","4","32.34","C7H16N2O","InChI=1S/C7H16N2O/c1-7(10)8-5-4-6-9(2)3/h4-6H2,1-3H3,(H,8,10)","OHLICMMXIJECIN-UHFFFAOYSA-N" +"1024","CCCN(C)CCCNC(C)=O","[R1]CCCN(C)CCCNC(=O)C[R2]","172.272","172.15756326","0.83","12","0","2","1","6","32.34","C9H20N2O","InChI=1S/C9H20N2O/c1-4-7-11(3)8-5-6-10-9(2)12/h4-8H2,1-3H3,(H,10,12)","JANJMBPFCYDLQZ-UHFFFAOYSA-N" +"1025","CC(=O)NCCOCCN(C)C","[R1]CN(C)CCOCCNC(=O)C[R2]","174.244","174.136827816","-0.57","12","0","3","1","6","41.57","C8H18N2O2","InChI=1S/C8H18N2O2/c1-8(11)9-4-6-12-7-5-10(2)3/h4-7H2,1-3H3,(H,9,11)","NCCAWFFMEPWOOH-UHFFFAOYSA-N" +"1026","CCCN(C)CCOCCNC(C)=O","[R1]CCCN(C)CCOCCNC(=O)C[R2]","202.298","202.168127944","0.32","14","0","3","1","8","41.57","C10H22N2O2","InChI=1S/C10H22N2O2/c1-4-6-12(3)7-9-14-8-5-11-10(2)13/h4-9H2,1-3H3,(H,11,13)","ZFWHIVXUTMRFOV-UHFFFAOYSA-N" +"1027","CC(=O)NCCCN(C)C(C)(C)CCC#N","[R1]C(CC(C)(C)N(C)CCCNC(=O)C[R2])C#N","225.336","225.184112356","0.6","16","0","3","1","7","56.13","C12H23N3O","InChI=1S/C12H23N3O/c1-11(16)14-9-6-10-15(4)12(2,3)7-5-8-13/h5-7,9-10H2,1-4H3,(H,14,16)","LJNAQLYOVRMQER-UHFFFAOYSA-N" +"1028","CN(C)CCOCCNC(=O)CN","[R1]CN(C)CCOCCNC(=O)CN[R2]","189.259","189.147726848","-1.48","13","0","4","2","7","67.59","C8H19N3O2","InChI=1S/C8H19N3O2/c1-11(2)4-6-13-5-3-10-8(12)7-9/h3-7,9H2,1-2H3,(H,10,12)","IELFBMABZWXVAF-UHFFFAOYSA-N" +"1029","CCCN(C)CCOCCNC(=O)CN","[R1]CCCN(C)CCOCCNC(=O)CN[R2]","217.313","217.179026976","-0.59","15","0","4","2","9","67.59","C10H23N3O2","InChI=1S/C10H23N3O2/c1-3-5-13(2)6-8-15-7-4-12-10(14)9-11/h3-9,11H2,1-2H3,(H,12,14)","WYTCOWNFAQMJJZ-UHFFFAOYSA-N" +"1030","CC(C)N(C)CCOCCNC(=O)CN","[R1]C(C)(C)N(C)CCOCCNC(=O)CN[R2]","217.313","217.179026976","-0.68","15","0","4","2","8","67.59","C10H23N3O2","InChI=1S/C10H23N3O2/c1-9(2)13(3)5-7-15-6-4-12-10(14)8-11/h9H,4-8,11H2,1-3H3,(H,12,14)","OOMRMVJYDVKEIA-UHFFFAOYSA-N" +"1031","CCCNC(=O)CC","[R1]CCCNC(=O)CC[R2]","115.176","115.099714036","0.91","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-5-7-6(8)4-2/h3-5H2,1-2H3,(H,7,8)","YUMCRXLLWKQDJY-UHFFFAOYSA-N" +"1032","NCCCCCCCC=O","[R1]NCCCCCCCC(=O)[R2]","143.23","143.131014164","0.87","10","0","2","1","7","43.09","C8H17NO","InChI=1S/C8H17NO/c9-7-5-3-1-2-4-6-8-10/h8H,1-7,9H2","GKOPBHPTLGFKOR-UHFFFAOYSA-N" +"1033","NCCCCCCCCCCC=O","[R1]NCCCCCCCCCCC(=O)[R2]","185.311","185.177964356","2.5","13","0","2","1","10","43.09","C11H23NO","InChI=1S/C11H23NO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h11H,1-10,12H2","XSVQSLVVCYRXCL-UHFFFAOYSA-N" +"1034","NCCCCCCCCCCCC=O","[R1]NCCCCCCCCCCCC(=O)[R2]","199.338","199.19361442","3.04","14","0","2","1","11","43.09","C12H25NO","InChI=1S/C12H25NO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h12H,1-11,13H2","GDWQVDJDAUJLON-UHFFFAOYSA-N" +"1035","CCCCNC(=O)CO","[R1]OCC(=O)NCCCC[R2]","131.175","131.094628656","0.14","9","0","2","2","4","49.33","C6H13NO2","InChI=1S/C6H13NO2/c1-2-3-4-7-6(9)5-8/h8H,2-5H2,1H3,(H,7,9)","WFYNRXPMFUYIDC-UHFFFAOYSA-N" +"1036","CNC(=O)CCCC=O","[R1]CNC(=O)CCCC(=O)[R2]","129.159","129.078978592","-0.73","9","0","2","1","4","46.17","C6H11NO2","InChI=1S/C6H11NO2/c1-7-6(9)4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)","MGPSVKVFOOVOFZ-UHFFFAOYSA-N" +"1037","O=CCN1CCC(CNC=O)CC1","[R1]C(=O)NCC1CCN(CC1)CC(=O)[R2]","184.239","184.121177752","0.46","13","1","3","1","5","49.41","C9H16N2O2","InChI=1S/C9H16N2O2/c12-6-5-11-3-1-9(2-4-11)7-10-8-13/h6,8-9H,1-5,7H2,(H,10,13)","AYWVMRKDYWNHKQ-UHFFFAOYSA-N" +"1038","O=CCCCC=O","[R1]C(=O)CCCC(=O)[R2]","100.117","100.052429496","-0.55","7","0","2","0","4","34.14","C5H8O2","InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2","SXRSQZLOMIGNAQ-UHFFFAOYSA-N" +"1039","CC1CCN(C=O)CC1","[R1]CC1CCN(CC1)C(=O)[R2]","127.187","127.099714036","1.56","9","1","1","0","1","20.31","C7H13NO","InChI=1S/C7H13NO/c1-7-2-4-8(6-9)5-3-7/h6-7H,2-5H2,1H3","WCKITLGQGJSRBV-UHFFFAOYSA-N" +"1040","NCCCCCC(N)=O","[R1]NC(=O)CCCCCN[R2]","130.191","130.110613068","-0.8","9","0","2","2","5","69.11","C6H14N2O","InChI=1S/C6H14N2O/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H2,8,9)","ZLHYDRXTDZFRDZ-UHFFFAOYSA-N" +"1041","NCCOCCOCC(N)=O","[R1]NC(=O)COCCOCCN[R2]","162.189","162.100442308","-2.07","11","0","4","2","7","87.57","C6H14N2O3","InChI=1S/C6H14N2O3/c7-1-2-10-3-4-11-5-6(8)9/h1-5,7H2,(H2,8,9)","CDFONQZJZPNQML-UHFFFAOYSA-N" +"1042","CCCCCCCCNC(C)=O","[R1]CCCCCCCCNC(=O)C[R2]","171.284","171.162314292","2.96","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-4-5-6-7-8-9-11-10(2)12/h3-9H2,1-2H3,(H,11,12)","GLJKLMQZANYKBO-UHFFFAOYSA-N" +"1043","C1CC(CCN2CCNCC2)CCN1","[R1]N1CCC(CC1)CCN2CCN(CC2)[R2]","197.326","197.189197736","0.28","14","2","3","2","3","27.3","C11H23N3","InChI=1S/C11H23N3/c1-4-12-5-2-11(1)3-8-14-9-6-13-7-10-14/h11-13H,1-10H2","MXTMUSBXYDAXEK-UHFFFAOYSA-N" +"1044","C1CC(OCCN2CCNCC2)CCN1","[R1]N1CCC(CC1)OCCN2CCN(CC2)[R2]","213.325","213.184112356","-0.41","15","2","4","2","4","36.53","C11H23N3O","InChI=1S/C11H23N3O/c1-3-12-4-2-11(1)15-10-9-14-7-5-13-6-8-14/h11-13H,1-10H2","JXCKBJKSCSVLCY-UHFFFAOYSA-N" +"1045","OCCCCCN1CCNCC1","[R1]OCCCCCN1CCN(CC1)[R2]","172.272","172.15756326","0","12","1","3","2","5","35.5","C9H20N2O","InChI=1S/C9H20N2O/c12-9-3-1-2-6-11-7-4-10-5-8-11/h10,12H,1-9H2","JQOBQNAVHUEQPB-UHFFFAOYSA-N" +"1046","C1CC(CN2CCN(CC3CCNCC3)CC2)CCN1","[R1]N1CCC(CC1)CN2CCN(CC2)CC3CCN(CC3)[R2]","280.46","280.262697024","0.71","20","3","4","2","4","30.54","C16H32N4","InChI=1S/C16H32N4/c1-5-17-6-2-15(1)13-19-9-11-20(12-10-19)14-16-3-7-18-8-4-16/h15-18H,1-14H2","CXPVURPCWVRDAG-UHFFFAOYSA-N" +"1047","C1CC(CCN2CCC3(CCNCC3)CC2)CCN1","[R1]N1CCC2(CC1)CCN(CC2)CCC3CCN(CC3)[R2]","265.445","265.251797992","1.6","19","3","3","2","3","27.3","C16H31N3","InChI=1S/C16H31N3/c1-8-17-9-2-15(1)3-12-19-13-6-16(7-14-19)4-10-18-11-5-16/h15,17-18H,1-14H2","DILBUBUHQKMCKO-UHFFFAOYSA-N" +"1048","C1CC(CCN2CCC3(CCNCC3)CC2)CCN1","[R1]N1CCC(CC1)CCN2CCC3(CCN(CC3)[R2])CC2","265.445","265.251797992","1.6","19","3","3","2","3","27.3","C16H31N3","InChI=1S/C16H31N3/c1-8-17-9-2-15(1)3-12-19-13-6-16(7-14-19)4-10-18-11-5-16/h15,17-18H,1-14H2","DILBUBUHQKMCKO-UHFFFAOYSA-N" +"1049","C1CC(CN2CCOC3(CCNCC3)CC2)CCN1","[R1]N1CCC(CC1)CN2CCC3(CCN(CC3)[R2])OCC2","267.417","267.231062548","0.51","19","3","4","2","2","36.53","C15H29N3O","InChI=1S/C15H29N3O/c1-6-16-7-2-14(1)13-18-10-5-15(19-12-11-18)3-8-17-9-4-15/h14,16-17H,1-13H2","BFCQBZFXQYTGJH-UHFFFAOYSA-N" +"1050","C1CC(CCN2CCOC3(CCNCC3)CC2)CCN1","[R1]N1CCC(CC1)CCN2CCC3(CCN(CC3)[R2])OCC2","281.444","281.246712612","0.86","20","3","4","2","3","36.53","C16H31N3O","InChI=1S/C16H31N3O/c1-7-17-8-2-15(1)3-11-19-12-6-16(20-14-13-19)4-9-18-10-5-16/h15,17-18H,1-14H2","YMEPHYOPKJJPFD-UHFFFAOYSA-N" +"1051","C1CC2(CCN1)CC(CN1CC3(CCNCC3)C1)C2","[R1]N1CCC2(CC1)CC(C2)CN3CC4(C3)CCN(CC4)[R2]","263.429","263.236147928","1.13","19","4","3","2","2","27.3","C16H29N3","InChI=1S/C16H29N3/c1-5-17-6-2-15(1)9-14(10-15)11-19-12-16(13-19)3-7-18-8-4-16/h14,17-18H,1-13H2","KMDFIPVKOHKDMJ-UHFFFAOYSA-N" +"1052","C1CC(CN2CCNCC2)CCN1","[R1]N1CCC(CC1)CN2CCN(CC2)[R2]","183.299","183.173547672","-0.08","13","2","3","2","2","27.3","C10H21N3","InChI=1S/C10H21N3/c1-3-11-4-2-10(1)9-13-7-5-12-6-8-13/h10-12H,1-9H2","INUYEZQAQSEPMT-UHFFFAOYSA-N" +"1053","OC1CCC2(CC1)CCN(CC1CCNCC1)CC2","[R1]OC1CCC2(CC1)CCN(CC2)CC3CCN(CC3)[R2]","266.429","266.23581358","1.77","19","3","3","2","2","35.5","C16H30N2O","InChI=1S/C16H30N2O/c19-15-1-5-16(6-2-15)7-11-18(12-8-16)13-14-3-9-17-10-4-14/h14-15,17,19H,1-13H2","WBRXCBGYGQLNQG-UHFFFAOYSA-N" +"1054","CCOC1=CC=C(CC)C=C1","[R1]CCOC1=CC=C(C=C1)CC[R2]","150.221","150.104465068","3.06","11","1","1","0","3","9.23","C10H14O","InChI=1S/C10H14O/c1-3-9-5-7-10(8-6-9)11-4-2/h5-8H,3-4H2,1-2H3","BQBROHBMIBOPFU-UHFFFAOYSA-N" +"1055","CCCOC1=CC=C(C)C=C1","[R1]CC1=CC=C(C=C1)OCCC[R2]","150.221","150.104465068","3.15","11","1","1","0","3","9.23","C10H14O","InChI=1S/C10H14O/c1-3-8-11-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3","QLTKVDKXTKKJOX-UHFFFAOYSA-N" +"1056","CCCC1=CC=C(C)C=C1","[R1]CC1=CC=C(C=C1)CCC[R2]","134.222","134.109550448","3.63","10","1","0","0","2","0","C10H14","InChI=1S/C10H14/c1-3-4-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3","JXFVMNFKABWTHD-UHFFFAOYSA-N" +"1057","CCC1=CC=C(C)C(F)=C1","[R1]CC1=C(C=C(C=C1)CC[R2])F","138.185","138.084478572","3.18","10","1","0","0","1","0","C9H11F","InChI=1S/C9H11F/c1-3-8-5-4-7(2)9(10)6-8/h4-6H,3H2,1-2H3","DYKMICWOBLSRIW-UHFFFAOYSA-N" +"1058","NCCCNC(=O)CCCCCCNC(=O)CO","[R1]NCCCNC(=O)CCCCCCNC(=O)CO[R2]","259.35","259.18959166","-0.83","18","0","4","4","11","104.45","C12H25N3O3","InChI=1S/C12H25N3O3/c13-7-5-9-14-11(17)6-3-1-2-4-8-15-12(18)10-16/h16H,1-10,13H2,(H,14,17)(H,15,18)","GXRUEVSAWFUYNL-UHFFFAOYSA-N" +"1059","CCCCCCCC(=O)NCCCN","[R1]NCCCNC(=O)CCCCCCC[R2]","200.326","200.188863388","1.95","14","0","2","2","9","55.12","C11H24N2O","InChI=1S/C11H24N2O/c1-2-3-4-5-6-8-11(14)13-10-7-9-12/h2-10,12H2,1H3,(H,13,14)","AZGZCTUTODQNFW-UHFFFAOYSA-N" +"1060","CCCCCCCNC(=O)CO","[R1]CCCCCCCNC(=O)CO[R2]","173.256","173.141578848","1.76","12","0","2","2","7","49.33","C9H19NO2","InChI=1S/C9H19NO2/c1-2-3-4-5-6-7-10-9(12)8-11/h11H,2-8H2,1H3,(H,10,12)","BPFGOQULJGPNTD-UHFFFAOYSA-N" +"1061","OCCCCCN1C=C(CN2CCNCC2)N=N1","[R1]N1CCN(CC1)CC2=CN(N=N2)CCCCCO[R2]","253.35","253.190260356","-0.77","18","2","6","2","7","66.21","C12H23N5O","InChI=1S/C12H23N5O/c18-9-3-1-2-6-17-11-12(14-15-17)10-16-7-4-13-5-8-16/h11,13,18H,1-10H2","MTIMZAHMBOLSHZ-UHFFFAOYSA-N" +"1062","OCCN1CCNCC1","[R1]N1CCN(CC1)CCO[R2]","130.191","130.110613068","-1.08","9","1","3","2","2","35.5","C6H14N2O","InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2","WFCSWCVEJLETKA-UHFFFAOYSA-N" +"1063","OCCCN1CCNCC1","[R1]N1CCN(CC1)CCCO[R2]","144.218","144.126263132","-0.72","10","1","3","2","3","35.5","C7H16N2O","InChI=1S/C7H16N2O/c10-7-1-4-9-5-2-8-3-6-9/h8,10H,1-7H2","LWEOFVINMVZGAS-UHFFFAOYSA-N" +"1064","OCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCO[R2]","186.299","186.173213324","0.35","13","1","3","2","6","35.5","C10H22N2O","InChI=1S/C10H22N2O/c13-10-4-2-1-3-7-12-8-5-11-6-9-12/h11,13H,1-10H2","RMIIQABTVWHYKA-UHFFFAOYSA-N" +"1065","CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCC[R2]","142.246","142.146998576","0.86","10","1","2","1","3","15.27","C8H18N2","InChI=1S/C8H18N2/c1-2-3-6-10-7-4-9-5-8-10/h9H,2-8H2,1H3","YKSVXVKIYYQWBB-UHFFFAOYSA-N" +"1066","CCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC[R2]","156.273","156.16264864","1.4","11","1","2","1","4","15.27","C9H20N2","InChI=1S/C9H20N2/c1-2-3-4-7-11-8-5-10-6-9-11/h10H,2-9H2,1H3","MJWWNBHUIIRNDZ-UHFFFAOYSA-N" +"1067","CCCCCN1C=C(CN2CCNCC2)N=N1","[R1]N1CCN(CC1)CC2=CN(N=N2)CCCCC[R2]","237.351","237.195345736","0.63","17","2","5","1","6","45.98","C12H23N5","InChI=1S/C12H23N5/c1-2-3-4-7-17-11-12(14-15-17)10-16-8-5-13-6-9-16/h11,13H,2-10H2,1H3","SPLUTQOUWLEIRU-UHFFFAOYSA-N" +"1068","CCOCCNC(=O)CCOCCOCC","[R1]CCOCCNC(=O)CCOCCOCC[R2]","233.308","233.162708216","-0.23","16","0","4","1","11","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-3-14-8-6-12-11(13)5-7-16-10-9-15-4-2/h3-10H2,1-2H3,(H,12,13)","RRHXXGGYPBLUBP-UHFFFAOYSA-N" +"1069","CCCN1CCN(CCNC(=O)CCOCCOCC)CC1","[R1]CCCN1CCN(CC1)CCNC(=O)CCOCCOCC[R2]","315.458","315.252191916","0.29","22","1","5","1","12","54.04","C16H33N3O3","InChI=1S/C16H33N3O3/c1-3-7-18-9-11-19(12-10-18)8-6-17-16(20)5-13-22-15-14-21-4-2/h3-15H2,1-2H3,(H,17,20)","FVQKRLOBYKWDEY-UHFFFAOYSA-N" +"1070","O=CNCCCCCCCCNC(=O)CO","[R1]C(=O)NCCCCCCCCNC(=O)CO[R2]","230.308","230.163042564","1.32","16","0","3","3","11","78.43","C11H22N2O3","InChI=1S/C11H22N2O3/c14-9-11(16)13-8-6-4-2-1-3-5-7-12-10-15/h10,14H,1-9H2,(H,12,15)(H,13,16)","MLFHWPIWTNJODL-UHFFFAOYSA-N" +"1071","CCOCCOCCOCCOCCC(=O)NC1=CC=CC(C)=C1","[R1]CC1=CC(=CC=C1)NC(=O)CCOCCOCCOCCOCC[R2]","339.432","339.204573028","1.17","24","1","5","1","14","66.02","C18H29NO5","InChI=1S/C18H29NO5/c1-3-21-9-10-23-13-14-24-12-11-22-8-7-18(20)19-17-6-4-5-16(2)15-17/h4-6,15H,3,7-14H2,1-2H3,(H,19,20)","WRKJGBIKJXWNON-UHFFFAOYSA-N" +"1072","O=CCCCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCNC(=O)CO[R2]","201.266","201.136493468","0.48","14","0","3","2","9","66.4","C10H19NO3","InChI=1S/C10H19NO3/c12-8-6-4-2-1-3-5-7-11-10(14)9-13/h8,13H,1-7,9H2,(H,11,14)","WIQGTRQGYZGWML-UHFFFAOYSA-N" +"1073","CCCCO","[R1]OCCCC[R2]","74.123","74.07316494","0.79","5","0","1","1","2","20.23","C4H10O","InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","LRHPLDYGYMQRHN-UHFFFAOYSA-N" +"1074","CCOCCOCCNC(=O)CN","[R1]CCOCCOCCNC(=O)CN[R2]","190.243","190.131742436","-1.3","13","0","4","2","8","73.58","C8H18N2O3","InChI=1S/C8H18N2O3/c1-2-12-5-6-13-4-3-10-8(11)7-9/h2-7,9H2,1H3,(H,10,11)","PHICTDCYZJZWBO-UHFFFAOYSA-N" +"1075","CC(=O)NCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCNC(=O)C[R2]","247.291","247.141972772","-1.47","17","0","5","1","12","73.86","C11H21NO5","InChI=1S/C11H21NO5/c1-11(14)12-3-6-16-8-10-17-9-7-15-5-2-4-13/h4H,2-3,5-10H2,1H3,(H,12,14)","SVZLKBWUDJMXGH-UHFFFAOYSA-N" +"1076","CCOCCNC(C)=O","[R1]CCOCCNC(=O)C[R2]","131.175","131.094628656","-0.24","9","0","2","1","4","38.33","C6H13NO2","InChI=1S/C6H13NO2/c1-3-9-5-4-7-6(2)8/h3-5H2,1-2H3,(H,7,8)","VNVZKKJQVMBZNN-UHFFFAOYSA-N" +"1077","CCCOCCOCCOCCNC(=O)CO","[R1]CCCOCCOCCOCCNC(=O)CO[R2]","249.307","249.157622836","-0.66","17","0","5","2","12","77.02","C11H23NO5","InChI=1S/C11H23NO5/c1-2-4-15-6-8-17-9-7-16-5-3-12-11(14)10-13/h13H,2-10H2,1H3,(H,12,14)","DXHOONGGAMPJPN-UHFFFAOYSA-N" +"1078","CCCNC(=O)CCCCCCNC(=O)CO","[R1]CCCNC(=O)CCCCCCNC(=O)CO[R2]","244.335","244.178692628","0.64","17","0","3","3","10","78.43","C12H24N2O3","InChI=1S/C12H24N2O3/c1-2-8-13-11(16)7-5-3-4-6-9-14-12(17)10-15/h15H,2-10H2,1H3,(H,13,16)(H,14,17)","WPFSARBSQPVWDD-UHFFFAOYSA-N" +"1079","O=CCCCCCCNC(=O)CO","[R1]C(=O)CCCCCCNC(=O)CO[R2]","187.239","187.120843404","-0.07","13","0","3","2","8","66.4","C9H17NO3","InChI=1S/C9H17NO3/c11-7-5-3-1-2-4-6-10-9(13)8-12/h7,12H,1-6,8H2,(H,10,13)","FBJRVOACVHVTEO-UHFFFAOYSA-N" +"1080","O=C(CO)NCCCCCCC(=O)NCCO","[R1]OCCNC(=O)CCCCCCNC(=O)CO[R2]","246.307","246.157957184","-0.94","17","0","4","4","10","98.66","C11H22N2O4","InChI=1S/C11H22N2O4/c14-8-7-13-10(16)5-3-1-2-4-6-12-11(17)9-15/h14-15H,1-9H2,(H,12,17)(H,13,16)","CDVOMNZSLUETHP-UHFFFAOYSA-N" +"1081","CCOCCOCCOCCNC(=O)CN","[R1]CCOCCOCCOCCNC(=O)CN[R2]","234.296","234.157957184","-1.45","16","0","5","2","11","82.81","C10H22N2O4","InChI=1S/C10H22N2O4/c1-2-14-5-6-16-8-7-15-4-3-12-10(13)9-11/h2-9,11H2,1H3,(H,12,13)","DCKAJMRUSXPRRX-UHFFFAOYSA-N" +"1082","CCOCCNC(=O)CN","[R1]CCOCCNC(=O)CN[R2]","146.19","146.105527688","-1.15","10","0","3","2","5","64.35","C6H14N2O2","InChI=1S/C6H14N2O2/c1-2-10-4-3-8-6(9)5-7/h2-5,7H2,1H3,(H,8,9)","JRKNJYMVYPWZND-UHFFFAOYSA-N" +"1083","CCOCCOCCC(N)=O","[R1]NC(=O)CCOCCOCC[R2]","161.201","161.10519334","-0.86","11","0","3","1","7","61.55","C7H15NO3","InChI=1S/C7H15NO3/c1-2-10-5-6-11-4-3-7(8)9/h2-6H2,1H3,(H2,8,9)","KMFYAANKBFXERF-UHFFFAOYSA-N" +"1084","CCOCCOCCOCCOCCC(N)=O","[R1]NC(=O)CCOCCOCCOCCOCC[R2]","249.307","249.157622836","-1.15","17","0","5","1","13","80.01","C11H23NO5","InChI=1S/C11H23NO5/c1-2-14-5-6-16-9-10-17-8-7-15-4-3-11(12)13/h2-10H2,1H3,(H2,12,13)","FZZPLPGZROHDIE-UHFFFAOYSA-N" +"1085","CC(N)=O","[R1]NC(=O)C[R2]","59.068","59.03711378","-0.86","4","0","1","1","0","43.09","C2H5NO","InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","DLFVBJFMPXGRIB-UHFFFAOYSA-N" +"1086","CCCC(N)=O","[R1]NC(=O)CCC[R2]","87.122","87.068413908","-0.03","6","0","1","1","2","43.09","C4H9NO","InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)","DNSISZSEWVHGLH-UHFFFAOYSA-N" +"1087","CCCCCC(N)=O","[R1]NC(=O)CCCCC[R2]","115.176","115.099714036","1.05","8","0","1","1","4","43.09","C6H13NO","InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)","ALBYIUDWACNRRB-UHFFFAOYSA-N" +"1088","C#CCCCCCCC","[R1]CCCCCCCC#C[R2]","124.227","124.125200512","4.05","9","0","0","0","5","0","C9H16","InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3","OSSQSXOTMIGBCF-UHFFFAOYSA-N" +"1089","CCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCC[R2]","173.212","173.10519334","-0.87","12","0","3","1","7","55.4","C8H15NO3","InChI=1S/C8H15NO3/c1-2-12-7-5-9-8(11)4-3-6-10/h6H,2-5,7H2,1H3,(H,9,11)","HQNNHAYYQCEVPP-UHFFFAOYSA-N" +"1090","CCOCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCOCC[R2]","217.265","217.131408088","-1.02","15","0","4","1","10","64.63","C10H19NO4","InChI=1S/C10H19NO4/c1-2-14-8-9-15-7-5-11-10(13)4-3-6-12/h6H,2-5,7-9H2,1H3,(H,11,13)","KDAIXUIQPNUHIR-UHFFFAOYSA-N" +"1091","NCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCN[R2]","188.227","188.116092372","-2.18","13","0","4","2","8","81.42","C8H16N2O3","InChI=1S/C8H16N2O3/c9-3-6-13-7-4-10-8(12)2-1-5-11/h5H,1-4,6-7,9H2,(H,10,12)","VEEHVJQSYMNZHW-UHFFFAOYSA-N" +"1092","NCCOCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCOCCN[R2]","232.28","232.14230712","-2.33","16","0","5","2","11","90.65","C10H20N2O4","InChI=1S/C10H20N2O4/c11-3-6-15-8-9-16-7-4-12-10(14)2-1-5-13/h5H,1-4,6-9,11H2,(H,12,14)","KROVULALCQJERG-UHFFFAOYSA-N" +"1093","NCCOCCOCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCOCCOCCN[R2]","276.333","276.168521868","-2.48","19","0","6","2","14","99.88","C12H24N2O5","InChI=1S/C12H24N2O5/c13-3-6-17-8-10-19-11-9-18-7-4-14-12(16)2-1-5-15/h5H,1-4,6-11,13H2,(H,14,16)","DPXRNKZXXHGWBJ-UHFFFAOYSA-N" +"1094","NCCCOCCOCCOCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCOCCOCCOCCCN[R2]","304.387","304.199821996","-1.76","21","0","6","2","16","99.88","C14H28N2O5","InChI=1S/C14H28N2O5/c15-5-2-8-19-10-12-21-13-11-20-9-3-6-16-14(18)4-1-7-17/h7H,1-6,8-13,15H2,(H,16,18)","RKNUFOYHPXSCQV-UHFFFAOYSA-N" +"1095","CCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCC[R2]","213.321","213.172878976","2.33","15","0","2","1","10","46.17","C12H23NO2","InChI=1S/C12H23NO2/c1-2-3-4-5-6-7-10-13-12(15)9-8-11-14/h11H,2-10H2,1H3,(H,13,15)","DBDJJJHMJGHNTO-UHFFFAOYSA-N" +"1096","CCCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCCC[R2]","227.348","227.18852904","2.87","16","0","2","1","11","46.17","C13H25NO2","InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-11-14-13(16)10-9-12-15/h12H,2-11H2,1H3,(H,14,16)","JFOFEDMCDUEZAL-UHFFFAOYSA-N" +"1097","CCCCCCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCCCCCC[R2]","269.429","269.235479232","4.49","19","0","2","1","14","46.17","C16H31NO2","InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-16(19)13-12-15-18/h15H,2-14H2,1H3,(H,17,19)","AYKSXGYVGBZFIU-UHFFFAOYSA-N" +"1098","CCCCCCCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCCCCCCC[R2]","283.456","283.251129296","5.03","20","0","2","1","15","46.17","C17H33NO2","InChI=1S/C17H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-17(20)14-13-16-19/h16H,2-15H2,1H3,(H,18,20)","RUQGAESQCNEDIH-UHFFFAOYSA-N" +"1099","CCCOCCOCCOCCCNC(=O)CO","[R1]OCC(=O)NCCCOCCOCCOCCC[R2]","263.334","263.1732729","-0.3","18","0","5","2","13","77.02","C12H25NO5","InChI=1S/C12H25NO5/c1-2-5-16-7-9-18-10-8-17-6-3-4-13-12(15)11-14/h14H,2-11H2,1H3,(H,13,15)","BBDDYLXZIGBXQL-UHFFFAOYSA-N" +"1100","CCC=O","[R1]CCC(=O)[R2]","58.08","58.041864812","0.2","4","0","1","0","1","17.07","C3H6O","InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3","NBBJYMSMWIIQGU-UHFFFAOYSA-N" +"1101","CCCC=O","[R1]CCCC(=O)[R2]","72.107","72.057514876","0.55","5","0","1","0","2","17.07","C4H8O","InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3","ZTQSAGDEMFDKMZ-UHFFFAOYSA-N" +"1102","CCOCCNC=O","[R1]C(=O)NCCOCC[R2]","117.148","117.078978592","0.36","8","0","2","1","5","38.33","C5H11NO2","InChI=1S/C5H11NO2/c1-2-8-4-3-6-5-7/h5H,2-4H2,1H3,(H,6,7)","FRLCQIRNLBDGNF-UHFFFAOYSA-N" +"1103","CCOCCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCCOCC[R2]","293.36","293.183837584","-0.23","20","0","6","1","17","75.25","C13H27NO6","InChI=1S/C13H27NO6/c1-2-16-5-6-18-9-10-20-12-11-19-8-7-17-4-3-14-13-15/h13H,2-12H2,1H3,(H,14,15)","BCTAJPMTXBNWSL-UHFFFAOYSA-N" +"1104","CCOCCOCCOCCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCCOCCOCCOCC[R2]","381.466","381.23626708","-0.52","26","0","8","1","23","93.71","C17H35NO8","InChI=1S/C17H35NO8/c1-2-20-5-6-22-9-10-24-13-14-26-16-15-25-12-11-23-8-7-21-4-3-18-17-19/h17H,2-16H2,1H3,(H,18,19)","CLZZSWNZUZZVQP-UHFFFAOYSA-N" +"1105","CC1=CC=C(CNC=O)C=C1","[R1]C(=O)NCC1=CC=C(C=C1)C[R2]","149.193","149.084063972","2","11","1","1","1","3","29.1","C9H11NO","InChI=1S/C9H11NO/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5,7H,6H2,1H3,(H,10,11)","YCDUEKOIMBQNQF-UHFFFAOYSA-N" +"1106","NCCOCCNC=O","[R1]C(=O)NCCOCCN[R2]","132.163","132.089877624","-0.95","9","0","3","2","6","64.35","C5H12N2O2","InChI=1S/C5H12N2O2/c6-1-3-9-4-2-7-5-8/h5H,1-4,6H2,(H,7,8)","QWWWNGYUAGEDFS-UHFFFAOYSA-N" +"1107","NCCOCCOCCOCCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCCOCCOCCOCCN[R2]","396.481","396.247166112","-1.83","27","0","9","2","24","119.73","C17H36N2O8","InChI=1S/C17H36N2O8/c18-1-3-21-5-7-23-9-11-25-13-15-27-16-14-26-12-10-24-8-6-22-4-2-19-17-20/h17H,1-16,18H2,(H,19,20)","FGBFVVCIAQEWJB-UHFFFAOYSA-N" +"1108","NCC1=CC=C(CNC=O)C=C1","[R1]C(=O)NCC1=CC=C(C=C1)CN[R2]","164.208","164.094963004","0.49","12","1","2","2","4","55.12","C9H12N2O","InChI=1S/C9H12N2O/c10-5-8-1-3-9(4-2-8)6-11-7-12/h1-4,7H,5-6,10H2,(H,11,12)","HMEOQDVNYCLQFR-UHFFFAOYSA-N" +"1109","CCOCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCOCC[R2]","310.387","310.1991533","-0.98","21","0","7","1","18","75.61","C14H30O7","InChI=1S/C14H30O7/c1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15/h15H,2-14H2,1H3","UKXKPKBTMYNOFS-UHFFFAOYSA-N" +"1110","CCOCCOCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCOCCOCC[R2]","354.44","354.225368048","-1.12","24","0","8","1","21","84.84","C16H34O8","InChI=1S/C16H34O8/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h17H,2-16H2,1H3","PJWQOENWHPEPKI-UHFFFAOYSA-N" +"1111","CCN1CCNCC1","[R1]N1CCN(CC1)CC[R2]","114.192","114.115698448","-0.03","8","1","2","1","1","15.27","C6H14N2","InChI=1S/C6H14N2/c1-2-8-5-3-7-4-6-8/h7H,2-6H2,1H3","WGCYRFWNGRMRJA-UHFFFAOYSA-N" +"1112","CCCN1CCNCC1","[R1]N1CCN(CC1)CCC[R2]","128.219","128.131348512","0.5","9","1","2","1","2","15.27","C7H16N2","InChI=1S/C7H16N2/c1-2-5-9-6-3-8-4-7-9/h8H,2-7H2,1H3","QLEIDMAURCRVCX-UHFFFAOYSA-N" +"1113","C1CN(C2CNC2)CCN1","[R1]N1CCN(CC1)C2CN(C2)[R2]","141.218","141.12659748","-0.98","10","2","3","2","1","27.3","C7H15N3","InChI=1S/C7H15N3/c1-3-10(4-2-8-1)7-5-9-6-7/h7-9H,1-6H2","YOFQVUAASHWECH-UHFFFAOYSA-N" +"1114","C1CN(CC2CNC2)CCN1","[R1]N1CCN(CC1)CC2CN(C2)[R2]","155.245","155.142247544","-0.32","11","2","3","2","2","27.3","C8H17N3","InChI=1S/C8H17N3/c1-3-11(4-2-9-1)7-8-5-10-6-8/h8-10H,1-7H2","POYSZJGSBCKKHD-UHFFFAOYSA-N" +"1115","C1CC(N2CCNCC2)CCN1","[R1]N1CCN(CC1)C2CCN(CC2)[R2]","169.272","169.157897608","-0.27","12","2","3","2","1","27.3","C9H19N3","InChI=1S/C9H19N3/c1-3-10-4-2-9(1)12-7-5-11-6-8-12/h9-11H,1-8H2","ZHYYBDZASCMDMP-UHFFFAOYSA-N" +"1116","C1CC(CN2CCNCC2)CCN1","[R1]N1CCN(CC1)CC2CCN(CC2)[R2]","183.299","183.173547672","-0.08","13","2","3","2","2","27.3","C10H21N3","InChI=1S/C10H21N3/c1-3-11-4-2-10(1)9-13-7-5-12-6-8-13/h10-12H,1-9H2","INUYEZQAQSEPMT-UHFFFAOYSA-N" +"1117","O=CN1CCN(C2CNC2)CC1","[R1]C(=O)N1CCN(CC1)C2CN(C2)[R2]","169.228","169.1215121","-0.5","12","2","3","1","2","35.58","C8H15N3O","InChI=1S/C8H15N3O/c12-7-10-1-3-11(4-2-10)8-5-9-6-8/h7-9H,1-6H2","PAUCQDUDVXCKMY-UHFFFAOYSA-N" +"1118","O=CN1CCN(CC2CNC2)CC1","[R1]C(=O)N1CCN(CC1)CC2CN(C2)[R2]","183.255","183.137162164","-0.31","13","2","3","1","3","35.58","C9H17N3O","InChI=1S/C9H17N3O/c13-8-12-3-1-11(2-4-12)7-9-5-10-6-9/h8-10H,1-7H2","SSXCJUQMHLEMBA-UHFFFAOYSA-N" +"1119","O=CN1CCN(C2CCNCC2)CC1","[R1]C(=O)N1CCN(CC1)C2CCN(CC2)[R2]","197.282","197.152812228","0.22","14","2","3","1","2","35.58","C10H19N3O","InChI=1S/C10H19N3O/c14-9-12-5-7-13(8-6-12)10-1-3-11-4-2-10/h9-11H,1-8H2","CEWAMUGCONQRIM-UHFFFAOYSA-N" +"1120","O=CN1CCN(CC2CCNCC2)CC1","[R1]C(=O)N1CCN(CC1)CC2CCN(CC2)[R2]","211.309","211.168462292","0.41","15","2","3","1","3","35.58","C11H21N3O","InChI=1S/C11H21N3O/c15-10-14-7-5-13(6-8-14)9-11-1-3-12-4-2-11/h10-12H,1-9H2","VZRNXIFWKOQQHE-UHFFFAOYSA-N" +"1121","C1CC(N2CCNCC2)CCN1","[R1]N1CCC(CC1)N2CCN(CC2)[R2]","169.272","169.157897608","-0.27","12","2","3","2","1","27.3","C9H19N3","InChI=1S/C9H19N3/c1-3-10-4-2-9(1)12-7-5-11-6-8-12/h9-11H,1-8H2","ZHYYBDZASCMDMP-UHFFFAOYSA-N" +"1122","C1CN(C2CC3(CNC3)C2)CCN1","[R1]N1CCN(CC1)C2CC3(C2)CN(C3)[R2]","181.283","181.157897608","-0.38","13","3","3","2","1","27.3","C10H19N3","InChI=1S/C10H19N3/c1-3-13(4-2-11-1)9-5-10(6-9)7-12-8-10/h9,11-12H,1-8H2","SXLLQSCFEYHAID-UHFFFAOYSA-N" +"1123","C1CN(CC2CC3(CNC3)C2)CCN1","[R1]N1CCN(CC1)CC2CC3(C2)CN(C3)[R2]","195.31","195.173547672","-0.19","14","3","3","2","2","27.3","C11H21N3","InChI=1S/C11H21N3/c1-3-14(4-2-12-1)7-10-5-11(6-10)8-13-9-11/h10,12-13H,1-9H2","FVECTRXDFQITCL-UHFFFAOYSA-N" +"1124","C1CN(C2CC3(CCNC3)C2)CCN1","[R1]N1CCN(CC1)C2CC3(C2)CCN(C3)[R2]","195.31","195.173547672","-0.02","14","3","3","2","1","27.3","C11H21N3","InChI=1S/C11H21N3/c1-2-13-9-11(1)7-10(8-11)14-5-3-12-4-6-14/h10,12-13H,1-9H2","COZLEXIDIARMLD-UHFFFAOYSA-N" +"1125","C1CN(CC2CC3(CCNC3)C2)CCN1","[R1]N1CCN(CC1)CC2CC3(C2)CCN(C3)[R2]","209.337","209.189197736","0.17","15","3","3","2","2","27.3","C12H23N3","InChI=1S/C12H23N3/c1-2-14-10-12(1)7-11(8-12)9-15-5-3-13-4-6-15/h11,13-14H,1-10H2","BJQBFWXCZWMMBQ-UHFFFAOYSA-N" +"1126","C1CN(C2CCC3(CCNCC3)CC2)CCN1","[R1]N1CCN(CC1)C2CCC3(CC2)CCN(CC3)[R2]","237.391","237.220497864","1.05","17","3","3","2","1","27.3","C14H27N3","InChI=1S/C14H27N3/c1-3-14(5-7-15-8-6-14)4-2-13(1)17-11-9-16-10-12-17/h13,15-16H,1-12H2","BEUMRJIOBZNETB-UHFFFAOYSA-N" +"1127","C1CN(C2CCC3(CC2)CNC3)CCN1","[R1]N1CCN(CC1)C2CCC3(CC2)CN(C3)[R2]","209.337","209.189197736","0.34","15","3","3","2","1","27.3","C12H23N3","InChI=1S/C12H23N3/c1-3-12(9-14-10-12)4-2-11(1)15-7-5-13-6-8-15/h11,13-14H,1-10H2","WZLJSMLEHOSJAQ-UHFFFAOYSA-N" +"1128","C1CC2(C1)CCNCC2","[R1]N1CCC2(CC1)CC(C2)[R2]","125.215","125.12044948","1.8","9","2","1","1","0","12.03","C8H15N","InChI=1S/C8H15N/c1-2-8(3-1)4-6-9-7-5-8/h9H,1-7H2","BSQKGAVROUDOTE-UHFFFAOYSA-N" +"1129","C1CCC2(CC1)CCNCC2","[R1]N1CCC2(CCC(CC2)[R2])CC1","153.269","153.151749608","2.88","11","2","1","1","0","12.03","C10H19N","InChI=1S/C10H19N/c1-2-4-10(5-3-1)6-8-11-9-7-10/h11H,1-9H2","LIZKZVQBLDHKCY-UHFFFAOYSA-N" +"1130","COCCCCCOCCN","[R1]NCCOCCCCCOC[R2]","161.245","161.141578848","0.06","11","0","3","1","8","44.48","C8H19NO2","InChI=1S/C8H19NO2/c1-10-6-3-2-4-7-11-8-5-9/h2-9H2,1H3","ISJVFOKTVLRBAA-UHFFFAOYSA-N" +"1131","COCCCCCOCCO","[R1]OCCOCCCCCOC[R2]","162.229","162.125594436","0.32","11","0","3","1","8","38.69","C8H18O3","InChI=1S/C8H18O3/c1-10-6-3-2-4-7-11-8-5-9/h9H,2-8H2,1H3","HIZGXXSKDYGGPV-UHFFFAOYSA-N" +"1132","CCCCCCOCC","[R1]CCCCCCOCC[R2]","130.231","130.135765196","2.78","9","0","1","0","6","9.23","C8H18O","InChI=1S/C8H18O/c1-3-5-6-7-8-9-4-2/h3-8H2,1-2H3","ZXHQLEQLZPJIFG-UHFFFAOYSA-N" +"1133","CCCCCCCCOCC","[R1]CCCCCCCCOCC[R2]","158.285","158.167065324","3.86","11","0","1","0","8","9.23","C10H22O","InChI=1S/C10H22O/c1-3-5-6-7-8-9-10-11-4-2/h3-10H2,1-2H3","WJVJBXHEMGVIMM-UHFFFAOYSA-N" +"1134","C#CCCCCCC=O","[R1]C(=O)CCCCCC#C[R2]","124.183","124.088815004","1.68","9","0","1","0","5","17.07","C8H12O","InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h1,8H,3-7H2","OEPKOGKYPMWNSI-UHFFFAOYSA-N" +"1135","C#CCCCCCCCC=O","[R1]C(=O)CCCCCCCC#C[R2]","152.237","152.120115132","2.76","11","0","1","0","7","17.07","C10H16O","InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h1,10H,3-9H2","NLWWQVPUYZRMKI-UHFFFAOYSA-N" +"1136","C#CCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCC#C[R2]","180.291","180.15141526","3.84","13","0","1","0","9","17.07","C12H20O","InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h1,12H,3-11H2","TUZQWBWNQPYHKL-UHFFFAOYSA-N" +"1137","CCOCCOCCOCCOCC(N)=O","[R1]CCOCCOCCOCCOCC(=O)N[R2]","235.28","235.141972772","-1.05","16","0","5","1","12","80.01","C10H21NO5","InChI=1S/C10H21NO5/c1-2-13-3-4-14-5-6-15-7-8-16-9-10(11)12/h2-9H2,1H3,(H2,11,12)","HORIVGWLKLJAPF-UHFFFAOYSA-N" +"1138","CC1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]CC1CCN(CC1)C2=NC=C(C=N2)C(=O)[R2]","205.261","205.1215121","1.4","15","2","4","0","2","46.09","C11H15N3O","InChI=1S/C11H15N3O/c1-9-2-4-14(5-3-9)11-12-6-10(8-15)7-13-11/h6-9H,2-5H2,1H3","SGSCOVAWDUORNP-UHFFFAOYSA-N" +"1139","CCC1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]CCC1CCN(CC1)C2=NC=C(C=N2)C(=O)[R2]","219.288","219.137162164","1.94","16","2","4","0","3","46.09","C12H17N3O","InChI=1S/C12H17N3O/c1-2-10-3-5-15(6-4-10)12-13-7-11(9-16)8-14-12/h7-10H,2-6H2,1H3","RQFQTAHIGRMTRI-UHFFFAOYSA-N" +"1140","CCCC1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]CCCC1CCN(CC1)C2=NC=C(C=N2)C(=O)[R2]","233.315","233.152812228","2.49","17","2","4","0","4","46.09","C13H19N3O","InChI=1S/C13H19N3O/c1-2-3-11-4-6-16(7-5-11)13-14-8-12(10-17)9-15-13/h8-11H,2-7H2,1H3","ITIMFVJRMVPZBL-UHFFFAOYSA-N" +"1141","CCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]CCCN1CCN(CC1)C2=NC=C(C=N2)C(=O)[R2]","234.303","234.148061196","0.83","17","2","5","0","4","49.33","C12H18N4O","InChI=1S/C12H18N4O/c1-2-3-15-4-6-16(7-5-15)12-13-8-11(10-17)9-14-12/h8-10H,2-7H2,1H3","KXRMMGIROWBXFF-UHFFFAOYSA-N" +"1142","CCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]CCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)[R2]","232.327","232.15756326","2.21","17","2","3","0","4","23.55","C14H20N2O","InChI=1S/C14H20N2O/c1-2-7-15-8-10-16(11-9-15)14-5-3-13(12-17)4-6-14/h3-6,12H,2,7-11H2,1H3","PWAYCDIFWBVFBX-UHFFFAOYSA-N" +"1143","CCN1CCN(C2=CC=C(C=O)C=N2)CC1","[R1]CCN1CCN(CC1)C2=NC=C(C=C2)C(=O)[R2]","219.288","219.137162164","0.95","16","2","4","0","3","36.44","C12H17N3O","InChI=1S/C12H17N3O/c1-2-14-5-7-15(8-6-14)12-4-3-11(10-16)9-13-12/h3-4,9-10H,2,5-8H2,1H3","FLZUBYBFDYGLHX-UHFFFAOYSA-N" +"1144","CCCN1CCN(C2=CC=C(C=O)C=N2)CC1","[R1]CCCN1CCN(CC1)C2=NC=C(C=C2)C(=O)[R2]","233.315","233.152812228","1.48","17","2","4","0","4","36.44","C13H19N3O","InChI=1S/C13H19N3O/c1-2-5-15-6-8-16(9-7-15)13-4-3-12(11-17)10-14-13/h3-4,10-11H,2,5-9H2,1H3","LREAQTVZINBEKJ-UHFFFAOYSA-N" +"1145","CCN1CCN(C2=CN=C(C=O)C=N2)CC1","[R1]CCN1CCN(CC1)C2=NC=C(N=C2)C(=O)[R2]","220.276","220.132411132","0.21","16","2","5","0","3","49.33","C11H16N4O","InChI=1S/C11H16N4O/c1-2-14-3-5-15(6-4-14)11-8-12-10(9-16)7-13-11/h7-9H,2-6H2,1H3","BUISCTZMKKXUGI-UHFFFAOYSA-N" +"1146","CCCN1CCN(C2=CN=C(C(N)=O)C=N2)CC1","[R1]CCCN1CCN(CC1)C2=NC=C(N=C2)C(=O)N[R2]","249.318","249.158960228","0.15","18","2","5","1","4","75.35","C12H19N5O","InChI=1S/C12H19N5O/c1-2-3-16-4-6-17(7-5-16)11-9-14-10(8-15-11)12(13)18/h8-9H,2-7H2,1H3,(H2,13,18)","NFCPODJQJJJEGA-UHFFFAOYSA-N" +"1147","CCCN1CCN(C2=CN=CC=N2)CC1","[R1]CCCN1CCN(CC1)C2=NC=C(N=C2)[R2]","206.293","206.153146576","0.94","15","2","4","0","3","32.26","C11H18N4","InChI=1S/C11H18N4/c1-2-5-14-6-8-15(9-7-14)11-10-12-3-4-13-11/h3-4,10H,2,5-9H2,1H3","DKVFJXQBBFNJGN-UHFFFAOYSA-N" +"1148","CCCN1CCN(C(=O)C2=CN=CN=C2)CC1","[R1]CCCN1CCN(CC1)C(=O)C2=CN=C(N=C2)[R2]","234.303","234.148061196","0.37","17","2","4","0","3","49.33","C12H18N4O","InChI=1S/C12H18N4O/c1-2-3-15-4-6-16(7-5-15)12(17)11-8-13-10-14-9-11/h8-10H,2-7H2,1H3","HKGHQPBVMQLQKA-UHFFFAOYSA-N" +"1149","CCCCCCCCC(=O)NC","[R1]CNC(=O)CCCCCCCC[R2]","171.284","171.162314292","3.08","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-4-5-6-7-8-9-10(12)11-2/h3-9H2,1-2H3,(H,11,12)","DWWMMANVIWQXLM-UHFFFAOYSA-N" +"1150","CCCCCCCCCC(=O)NC","[R1]CNC(=O)CCCCCCCCC[R2]","185.311","185.177964356","3.62","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-4-5-6-7-8-9-10-11(13)12-2/h3-10H2,1-2H3,(H,12,13)","OJNCCSNXHKTDGS-UHFFFAOYSA-N" +"1151","CCCCCCCCCCC(=O)NC","[R1]CNC(=O)CCCCCCCCCC[R2]","199.338","199.19361442","4.16","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-4-5-6-7-8-9-10-11-12(14)13-2/h3-11H2,1-2H3,(H,13,14)","MUZVJRFZJAXVBM-UHFFFAOYSA-N" +"1152","CCCCCCCCCCCC(=O)NC","[R1]CNC(=O)CCCCCCCCCCC[R2]","213.365","213.209264484","4.7","15","0","1","1","10","29.1","C13H27NO","InChI=1S/C13H27NO/c1-3-4-5-6-7-8-9-10-11-12-13(15)14-2/h3-12H2,1-2H3,(H,14,15)","APWSJINSLHHRPD-UHFFFAOYSA-N" +"1153","CC1=CN(CCCCCCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCCCCCC(=O)[R2]","223.32","223.168462292","2.15","16","1","4","0","9","47.78","C12H21N3O","InChI=1S/C12H21N3O/c1-12-11-15(14-13-12)9-7-5-3-2-4-6-8-10-16/h10-11H,2-9H2,1H3","GDEPQUGWOZATSC-UHFFFAOYSA-N" +"1154","CC1=CN(CCCCCCCCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCCCCCCCC(=O)[R2]","251.374","251.19976242","3.24","18","1","4","0","11","47.78","C14H25N3O","InChI=1S/C14H25N3O/c1-14-13-17(16-15-14)11-9-7-5-3-2-4-6-8-10-12-18/h12-13H,2-11H2,1H3","YWOZLNMUWWNRGV-UHFFFAOYSA-N" +"1155","CC1=CN(CCOCCOCCOCCOCCOCC=O)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCOCC(=O)[R2]","345.396","345.189985584","-1.18","24","1","9","0","17","93.93","C15H27N3O6","InChI=1S/C15H27N3O6/c1-15-14-18(17-16-15)2-4-20-6-8-22-10-12-24-13-11-23-9-7-21-5-3-19/h3,14H,2,4-13H2,1H3","RXPWPHQUKUUVAL-UHFFFAOYSA-N" +"1156","CCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCC[R2]","139.202","139.110947416","1.27","10","1","3","0","3","30.71","C7H13N3","InChI=1S/C7H13N3/c1-3-4-5-10-6-7(2)8-9-10/h6H,3-5H2,1-2H3","MYLJNRLZLNTTMH-UHFFFAOYSA-N" +"1157","CCCCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCCCC[R2]","181.283","181.157897608","2.9","13","1","3","0","6","30.71","C10H19N3","InChI=1S/C10H19N3/c1-3-4-5-6-7-8-13-9-10(2)11-12-13/h9H,3-8H2,1-2H3","UUMUOZRKBCQOFS-UHFFFAOYSA-N" +"1158","CCCCCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCCCCC[R2]","195.31","195.173547672","3.44","14","1","3","0","7","30.71","C11H21N3","InChI=1S/C11H21N3/c1-3-4-5-6-7-8-9-14-10-11(2)12-13-14/h10H,3-9H2,1-2H3","GPTPCTZGVSRNMN-UHFFFAOYSA-N" +"1159","CCCCCCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCCCCCC[R2]","209.337","209.189197736","3.98","15","1","3","0","8","30.71","C12H23N3","InChI=1S/C12H23N3/c1-3-4-5-6-7-8-9-10-15-11-12(2)13-14-15/h11H,3-10H2,1-2H3","MJZGAOOPWNXYSJ-UHFFFAOYSA-N" +"1160","CCCCCCCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCCCCCCC[R2]","223.364","223.2048478","4.52","16","1","3","0","9","30.71","C13H25N3","InChI=1S/C13H25N3/c1-3-4-5-6-7-8-9-10-11-16-12-13(2)14-15-16/h12H,3-11H2,1-2H3","OGKDLUIQGXUWQA-UHFFFAOYSA-N" +"1161","COCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOC[R2]","185.227","185.11642672","-0.27","13","1","5","0","6","49.17","C8H15N3O2","InChI=1S/C8H15N3O2/c1-8-7-11(10-9-8)3-4-13-6-5-12-2/h7H,3-6H2,1-2H3","YGAWRRQZFQGZCQ-UHFFFAOYSA-N" +"1162","COCCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCOC[R2]","317.386","317.195070964","-0.72","22","1","8","0","15","76.86","C14H27N3O5","InChI=1S/C14H27N3O5/c1-14-13-17(16-15-14)3-4-19-7-8-21-11-12-22-10-9-20-6-5-18-2/h13H,3-12H2,1-2H3","CGLHKWKITMCXIA-UHFFFAOYSA-N" +"1163","COCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOC[R2]","229.28","229.142641468","-0.42","16","1","6","0","9","58.4","C10H19N3O3","InChI=1S/C10H19N3O3/c1-10-9-13(12-11-10)3-4-15-7-8-16-6-5-14-2/h9H,3-8H2,1-2H3","BGDKNNCPTUBDNC-UHFFFAOYSA-N" +"1164","CCCCCC1=CN(CCOCCOC)N=N1","[R1]CCCCCC1=CN(N=N1)CCOCCOC[R2]","241.335","241.179026976","1.6","17","1","5","0","10","49.17","C12H23N3O2","InChI=1S/C12H23N3O2/c1-3-4-5-6-12-11-15(14-13-12)7-8-17-10-9-16-2/h11H,3-10H2,1-2H3","MHGXCJNTMUSCBZ-UHFFFAOYSA-N" +"1165","CCCCCCCCOC","[R1]CCCCCCCCOC[R2]","144.258","144.15141526","3.5","10","0","1","0","7","9.23","C9H20O","InChI=1S/C9H20O/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3","RIAWWRJHTAZJSU-UHFFFAOYSA-N" +"1166","CCCCCCCCOC","[R1]COCCCCCCCC[R2]","144.258","144.15141526","3.5","10","0","1","0","7","9.23","C9H20O","InChI=1S/C9H20O/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3","RIAWWRJHTAZJSU-UHFFFAOYSA-N" +"1167","COCCCCCCOC","[R1]COCCCCCCOC[R2]","146.23","146.130679816","1.36","10","0","2","0","7","18.46","C8H18O2","InChI=1S/C8H18O2/c1-9-7-5-3-4-6-8-10-2/h3-8H2,1-2H3","GZHQUHIMIVEQFV-UHFFFAOYSA-N" +"1168","COCCCCCCCCCOC","[R1]COCCCCCCCCCOC[R2]","188.311","188.177630008","2.98","13","0","2","0","10","18.46","C11H24O2","InChI=1S/C11H24O2/c1-12-10-8-6-4-3-5-7-9-11-13-2/h3-11H2,1-2H3","GXGHXTUSAJHVBB-UHFFFAOYSA-N" +"1169","COCCOC","[R1]COCCOC[R2]","90.122","90.06807956","-0.07","6","0","2","0","3","18.46","C4H10O2","InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3","XTHFKEDIFFGKHM-UHFFFAOYSA-N" +"1170","COCCOCCOC","[R1]COCCOCCOC[R2]","134.175","134.094294308","-0.22","9","0","3","0","6","27.69","C6H14O3","InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3","SBZXBUIDTXKZTM-UHFFFAOYSA-N" +"1171","CCCN1CCN(CCC)CC1","[R1]CCCN1CCN(CC1)CCC[R2]","170.3","170.178298704","1.86","12","1","2","0","4","6.48","C10H22N2","InChI=1S/C10H22N2/c1-3-5-11-7-9-12(6-4-2)10-8-11/h3-10H2,1-2H3","IVMKBBDVVDYGPS-UHFFFAOYSA-N" +"1172","CCCCNC(=O)CCCC","[R1]CCCCC(=O)NCCCC[R2]","157.257","157.146664228","0.82","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-7-9(11)10-8-6-4-2/h3-8H2,1-2H3,(H,10,11)","PKOPLDUHARSIKV-UHFFFAOYSA-N" +"1173","CCCCCCCC(=O)NCCCC","[R1]CCCCCCCC(=O)NCCCC[R2]","199.338","199.19361442","3.79","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-5-7-8-9-10-12(14)13-11-6-4-2/h3-11H2,1-2H3,(H,13,14)","YWTVKALTZBSCHL-UHFFFAOYSA-N" +"1174","COCCCO","[R1]OCCCOC[R2]","90.122","90.06807956","-0.25","6","0","2","1","3","29.46","C4H10O2","InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3","JDFDHBSESGTDAL-UHFFFAOYSA-N" +"1175","COCCOCCNC=O","[R1]C(=O)NCCOCCOC[R2]","147.174","147.089543276","-0.15","10","0","3","1","7","47.56","C6H13NO3","InChI=1S/C6H13NO3/c1-9-4-5-10-3-2-7-6-8/h6H,2-5H2,1H3,(H,7,8)","ZVDJTYLWNRBHED-UHFFFAOYSA-N" +"1176","NC(=O)CCCCCCNC(=O)CO","[R1]NC(=O)CCCCCCNC(=O)CO[R2]","202.254","202.131742436","-0.65","14","0","3","3","8","92.42","C9H18N2O3","InChI=1S/C9H18N2O3/c10-8(13)5-3-1-2-4-6-11-9(14)7-12/h12H,1-7H2,(H2,10,13)(H,11,14)","GHIQPAOURUMBDU-UHFFFAOYSA-N" +"1177","NC(=O)CCCCCCO","[R1]NC(=O)CCCCCCO[R2]","145.202","145.11027872","0","10","0","2","2","6","63.32","C7H15NO2","InChI=1S/C7H15NO2/c8-7(10)5-3-1-2-4-6-9/h9H,1-6H2,(H2,8,10)","FBOYCYMZFCPELD-UHFFFAOYSA-N" +"1178","NC(=O)CCCCCO","[R1]NC(=O)CCCCCO[R2]","131.175","131.094628656","-0.54","9","0","2","2","5","63.32","C6H13NO2","InChI=1S/C6H13NO2/c7-6(9)4-2-1-3-5-8/h8H,1-5H2,(H2,7,9)","DEYMOQSHMQAAFX-UHFFFAOYSA-N" +"1179","NC(=O)CCCCCCCO","[R1]NC(=O)CCCCCCCO[R2]","159.229","159.125928784","0.54","11","0","2","2","7","63.32","C8H17NO2","InChI=1S/C8H17NO2/c9-8(11)6-4-2-1-3-5-7-10/h10H,1-7H2,(H2,9,11)","HQLRUPGLUBOICI-UHFFFAOYSA-N" +"1180","NC(=O)CCCCCCCCO","[R1]NC(=O)CCCCCCCCO[R2]","173.256","173.141578848","1.09","12","0","2","2","8","63.32","C9H19NO2","InChI=1S/C9H19NO2/c10-9(12)7-5-3-1-2-4-6-8-11/h11H,1-8H2,(H2,10,12)","QNVXVUDRZIVEAO-UHFFFAOYSA-N" +"1181","NC(=O)COCCOCCO","[R1]NC(=O)COCCOCCO[R2]","163.173","163.084457896","-1.81","11","0","4","2","7","81.78","C6H13NO4","InChI=1S/C6H13NO4/c7-6(9)5-11-4-3-10-2-1-8/h8H,1-5H2,(H2,7,9)","FQIHGPNYNDYFGQ-UHFFFAOYSA-N" +"1182","CCCOCCOCCO","[R1]CCCOCCOCCO[R2]","148.202","148.109944372","0.14","10","0","3","1","7","38.69","C7H16O3","InChI=1S/C7H16O3/c1-2-4-9-6-7-10-5-3-8/h8H,2-7H2,1H3","DJCYDDALXPHSHR-UHFFFAOYSA-N" +"1183","NC(=O)COCCOCCOCCO","[R1]NC(=O)COCCOCCOCCO[R2]","207.226","207.110672644","-1.96","14","0","5","2","10","91.01","C8H17NO5","InChI=1S/C8H17NO5/c9-8(11)7-14-6-5-13-4-3-12-2-1-10/h10H,1-7H2,(H2,9,11)","OOWORAQZXONIRK-UHFFFAOYSA-N" +"1184","NC(=O)CCCCCCCCCO","[R1]NC(=O)CCCCCCCCCO[R2]","187.283","187.157228912","1.63","13","0","2","2","9","63.32","C10H21NO2","InChI=1S/C10H21NO2/c11-10(13)8-6-4-2-1-3-5-7-9-12/h12H,1-9H2,(H2,11,13)","GBNNJFNJJXHOEV-UHFFFAOYSA-N" +"1185","CCCCCN1CCN(CCCCCC(N)=O)CC1","[R1]NC(=O)CCCCCN1CCN(CC1)CCCCC[R2]","269.433","269.246712612","1.79","19","1","3","1","10","49.57","C15H31N3O","InChI=1S/C15H31N3O/c1-2-3-6-9-17-11-13-18(14-12-17)10-7-4-5-8-15(16)19/h2-14H2,1H3,(H2,16,19)","IGMOGKBCAJWVAE-UHFFFAOYSA-N" +"1186","CCCCCN1CCN(CCCC(N)=O)CC1","[R1]NC(=O)CCCN1CCN(CC1)CCCCC[R2]","241.379","241.215412484","1.07","17","1","3","1","8","49.57","C13H27N3O","InChI=1S/C13H27N3O/c1-2-3-4-7-15-9-11-16(12-10-15)8-5-6-13(14)17/h2-12H2,1H3,(H2,14,17)","BFXGPOWQGADDNG-UHFFFAOYSA-N" +"1187","CCCN1CCN(CCCCCC(N)=O)CC1","[R1]NC(=O)CCCCCN1CCN(CC1)CCC[R2]","241.379","241.215412484","0.89","17","1","3","1","8","49.57","C13H27N3O","InChI=1S/C13H27N3O/c1-2-7-15-9-11-16(12-10-15)8-5-3-4-6-13(14)17/h2-12H2,1H3,(H2,14,17)","RLVZVHFDJQLPBI-UHFFFAOYSA-N" +"1188","CCCN1CCN(CCCC(N)=O)CC1","[R1]NC(=O)CCCN1CCN(CC1)CCC[R2]","213.325","213.184112356","0.17","15","1","3","1","6","49.57","C11H23N3O","InChI=1S/C11H23N3O/c1-2-5-13-7-9-14(10-8-13)6-3-4-11(12)15/h2-10H2,1H3,(H2,12,15)","TYWSAUKHJFSMCT-UHFFFAOYSA-N" +"1189","CCCCCN1CCN(C(N)=O)CC1","[R1]NC(=O)N1CCN(CC1)CCCCC[R2]","199.298","199.168462292","0.75","14","1","2","1","4","49.57","C10H21N3O","InChI=1S/C10H21N3O/c1-2-3-4-5-12-6-8-13(9-7-12)10(11)14/h2-9H2,1H3,(H2,11,14)","PKTFKLVGWCMVRV-UHFFFAOYSA-N" +"1190","CCCCCCCCCN","[R1]NCCCCCCCCC[R2]","143.274","143.167399672","3.24","10","0","1","1","7","26.02","C9H21N","InChI=1S/C9H21N/c1-2-3-4-5-6-7-8-9-10/h2-10H2,1H3","FJDUDHYHRVPMJZ-UHFFFAOYSA-N" +"1191","CCCCCCCCCCN","[R1]NCCCCCCCCCC[R2]","157.301","157.183049736","3.79","11","0","1","1","8","26.02","C10H23N","InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3","MHZGKXUYDGKKIU-UHFFFAOYSA-N" +"1192","CCCCCCCCCCCN","[R1]NCCCCCCCCCCC[R2]","171.328","171.1986998","4.33","12","0","1","1","9","26.02","C11H25N","InChI=1S/C11H25N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-12H2,1H3","QFKMMXYLAPZKIB-UHFFFAOYSA-N" +"1193","C1CN(CC2CNC2)CCN1","[R1]N1CC(C1)CN2CCN(CC2)[R2]","155.245","155.142247544","-0.79","11","2","3","2","2","27.3","C8H17N3","InChI=1S/C8H17N3/c1-3-11(4-2-9-1)7-8-5-10-6-8/h8-10H,1-7H2","POYSZJGSBCKKHD-UHFFFAOYSA-N" +"1194","C1CN(C2CNC2)CCN1","[R1]N1CC(C1)N2CCN(CC2)[R2]","141.218","141.12659748","-0.98","10","2","3","2","1","27.3","C7H15N3","InChI=1S/C7H15N3/c1-3-10(4-2-8-1)7-5-9-6-7/h7-9H,1-6H2","YOFQVUAASHWECH-UHFFFAOYSA-N" +"1195","CN","[R1]NC[R2]","31.058","31.04219916","-0.71","2","0","1","1","0","26.02","CH5N","InChI=1S/CH5N/c1-2/h2H2,1H3","BAVYZALUXZFZLV-UHFFFAOYSA-N" +"1196","CCC(=O)NCCOC","[R1]CCC(=O)NCCOC[R2]","131.175","131.094628656","-0.14","9","0","2","1","4","38.33","C6H13NO2","InChI=1S/C6H13NO2/c1-3-6(8)7-4-5-9-2/h3-5H2,1-2H3,(H,7,8)","CVKMCTKUFWPCBY-UHFFFAOYSA-N" +"1197","CCCCCCCCCNC(=O)CC","[R1]CCC(=O)NCCCCCCCCC[R2]","199.338","199.19361442","3.97","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-5-6-7-8-9-10-11-13-12(14)4-2/h3-11H2,1-2H3,(H,13,14)","FPJVDQQLTKMMMF-UHFFFAOYSA-N" +"1198","CCCCCCCCCCNC(=O)CC","[R1]CCC(=O)NCCCCCCCCCC[R2]","213.365","213.209264484","4.51","15","0","1","1","10","29.1","C13H27NO","InChI=1S/C13H27NO/c1-3-5-6-7-8-9-10-11-12-14-13(15)4-2/h3-12H2,1-2H3,(H,14,15)","OYIZIUPDFGVXNG-UHFFFAOYSA-N" +"1199","CCCCCCCCCCC(=O)NCC","[R1]CCNC(=O)CCCCCCCCCC[R2]","213.365","213.209264484","4.53","15","0","1","1","10","29.1","C13H27NO","InChI=1S/C13H27NO/c1-3-5-6-7-8-9-10-11-12-13(15)14-4-2/h3-12H2,1-2H3,(H,14,15)","QFZHIMKZKRGXQF-UHFFFAOYSA-N" +"1200","CCCCCCCNC(=O)CC","[R1]CCC(=O)NCCCCCCC[R2]","171.284","171.162314292","2.89","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-5-6-7-8-9-11-10(12)4-2/h3-9H2,1-2H3,(H,11,12)","PLVPAQFBGGGMAW-UHFFFAOYSA-N" +"1201","CCCCCCCCC(=O)NCC","[R1]CCNC(=O)CCCCCCCC[R2]","185.311","185.177964356","3.44","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-6-7-8-9-10-11(13)12-4-2/h3-10H2,1-2H3,(H,12,13)","ACGGEROLCNXKHZ-UHFFFAOYSA-N" +"1202","CCCNCCCC(=O)NCCOC","[R1]CCCNCCCC(=O)NCCOC[R2]","202.298","202.168127944","0.15","14","0","3","2","9","50.36","C10H22N2O2","InChI=1S/C10H22N2O2/c1-3-6-11-7-4-5-10(13)12-8-9-14-2/h11H,3-9H2,1-2H3,(H,12,13)","NVMRZLLCIUNIPR-UHFFFAOYSA-N" +"1203","CCCNCCCC(=O)NCCOCC","[R1]CCCNCCCC(=O)NCCOCC[R2]","216.325","216.183778008","0.51","15","0","3","2","10","50.36","C11H24N2O2","InChI=1S/C11H24N2O2/c1-3-7-12-8-5-6-11(14)13-9-10-15-4-2/h12H,3-10H2,1-2H3,(H,13,14)","IHPZBZWJUHCJOV-UHFFFAOYSA-N" +"1204","CCCNCCCC(=O)NCCOCCOC","[R1]CCCNCCCC(=O)NCCOCCOC[R2]","246.351","246.194342692","0","17","0","4","2","12","59.59","C12H26N2O3","InChI=1S/C12H26N2O3/c1-3-6-13-7-4-5-12(15)14-8-9-17-11-10-16-2/h13H,3-11H2,1-2H3,(H,14,15)","VIDMQDDXEFLOQS-UHFFFAOYSA-N" +"1205","CCCNCCCC(=O)NCCOCCOCC","[R1]CCCNCCCC(=O)NCCOCCOCC[R2]","260.378","260.209992756","0.37","18","0","4","2","13","59.59","C13H28N2O3","InChI=1S/C13H28N2O3/c1-3-7-14-8-5-6-13(16)15-9-10-18-12-11-17-4-2/h14H,3-12H2,1-2H3,(H,15,16)","PPMMFYGYUIMZJC-UHFFFAOYSA-N" +"1206","CCCNCCCC(=O)NCCOCCOCCOC","[R1]CCCNCCCC(=O)NCCOCCOCCOC[R2]","290.404","290.22055744","-0.15","20","0","5","2","15","68.82","C14H30N2O4","InChI=1S/C14H30N2O4/c1-3-6-15-7-4-5-14(17)16-8-9-19-12-13-20-11-10-18-2/h15H,3-13H2,1-2H3,(H,16,17)","KMJHNQORWQWTMI-UHFFFAOYSA-N" +"1207","CCCNCCCC(=O)NCCOCCOCCOCC","[R1]CCCNCCCC(=O)NCCOCCOCCOCC[R2]","304.431","304.236207504","0.22","21","0","5","2","16","68.82","C15H32N2O4","InChI=1S/C15H32N2O4/c1-3-7-16-8-5-6-15(18)17-9-10-20-13-14-21-12-11-19-4-2/h16H,3-14H2,1-2H3,(H,17,18)","ZIGCUVBHMCRHAE-UHFFFAOYSA-N" +"1208","CCCNCCCC(=O)NCCOCCOCCOCCOCC","[R1]CCCNCCCC(=O)NCCOCCOCCOCCOCC[R2]","348.484","348.262422252","0.07","24","0","6","2","19","78.05","C17H36N2O5","InChI=1S/C17H36N2O5/c1-3-7-18-8-5-6-17(20)19-9-10-22-13-14-24-16-15-23-12-11-21-4-2/h18H,3-16H2,1-2H3,(H,19,20)","JFFZOFCKQBGOJB-UHFFFAOYSA-N" +"1209","CCCNCCCC(=O)NCCOCCOCCOCCOCCOCC","[R1]CCCNCCCC(=O)NCCOCCOCCOCCOCCOCC[R2]","392.537","392.288637","-0.08","27","0","7","2","22","87.28","C19H40N2O6","InChI=1S/C19H40N2O6/c1-3-7-20-8-5-6-19(22)21-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-4-2/h20H,3-18H2,1-2H3,(H,21,22)","QPMRNWMVVOUOEX-UHFFFAOYSA-N" +"1210","CCCNCCCC(=O)NC","[R1]CCCNCCCC(=O)NC[R2]","158.245","158.141913196","0.3","11","0","2","2","6","41.13","C8H18N2O","InChI=1S/C8H18N2O/c1-3-6-10-7-4-5-8(11)9-2/h10H,3-7H2,1-2H3,(H,9,11)","ZTKOFEWUOBBTOM-UHFFFAOYSA-N" +"1211","CCCNCCCC(=O)NCC","[R1]CCCNCCCC(=O)NCC[R2]","172.272","172.15756326","0.66","12","0","2","2","7","41.13","C9H20N2O","InChI=1S/C9H20N2O/c1-3-7-10-8-5-6-9(12)11-4-2/h10H,3-8H2,1-2H3,(H,11,12)","BINWSZPSNANURZ-UHFFFAOYSA-N" +"1212","CCCNCCCC(=O)NCCC","[R1]CCCNCCCC(=O)NCCC[R2]","186.299","186.173213324","1.19","13","0","2","2","8","41.13","C10H22N2O","InChI=1S/C10H22N2O/c1-3-7-11-9-5-6-10(13)12-8-4-2/h11H,3-9H2,1-2H3,(H,12,13)","HWDQYODYMQHXRF-UHFFFAOYSA-N" +"1213","CCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCC[R2]","200.326","200.188863388","1.55","14","0","2","2","9","41.13","C11H24N2O","InChI=1S/C11H24N2O/c1-3-5-10-13-11(14)7-6-9-12-8-4-2/h12H,3-10H2,1-2H3,(H,13,14)","XMZWMBUVBSIRKY-UHFFFAOYSA-N" +"1214","CCCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCCC[R2]","214.353","214.204513452","2.09","15","0","2","2","10","41.13","C12H26N2O","InChI=1S/C12H26N2O/c1-3-5-6-11-14-12(15)8-7-10-13-9-4-2/h13H,3-11H2,1-2H3,(H,14,15)","MZHMBXZVJKPMAM-UHFFFAOYSA-N" +"1215","CCCCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCCCC[R2]","228.38","228.220163516","2.63","16","0","2","2","11","41.13","C13H28N2O","InChI=1S/C13H28N2O/c1-3-5-6-7-12-15-13(16)9-8-11-14-10-4-2/h14H,3-12H2,1-2H3,(H,15,16)","LZWRACKMLQDWNZ-UHFFFAOYSA-N" +"1216","CCCCCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCCCCC[R2]","242.407","242.23581358","3.17","17","0","2","2","12","41.13","C14H30N2O","InChI=1S/C14H30N2O/c1-3-5-6-7-8-13-16-14(17)10-9-12-15-11-4-2/h15H,3-13H2,1-2H3,(H,16,17)","NQHAECAABJBHMP-UHFFFAOYSA-N" +"1217","CCCCCCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCCCCCC[R2]","256.434","256.251463644","3.71","18","0","2","2","13","41.13","C15H32N2O","InChI=1S/C15H32N2O/c1-3-5-6-7-8-9-14-17-15(18)11-10-13-16-12-4-2/h16H,3-14H2,1-2H3,(H,17,18)","PRHPKLIYZNQHES-UHFFFAOYSA-N" +"1218","CCCCCCCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCCCCCCC[R2]","270.461","270.267113708","4.25","19","0","2","2","14","41.13","C16H34N2O","InChI=1S/C16H34N2O/c1-3-5-6-7-8-9-10-15-18-16(19)12-11-14-17-13-4-2/h17H,3-15H2,1-2H3,(H,18,19)","LQDMEBWCXZDMAG-UHFFFAOYSA-N" +"1219","CCCCCCCCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCCCCCCCC[R2]","284.488","284.282763772","4.8","20","0","2","2","15","41.13","C17H36N2O","InChI=1S/C17H36N2O/c1-3-5-6-7-8-9-10-11-16-19-17(20)13-12-15-18-14-4-2/h18H,3-16H2,1-2H3,(H,19,20)","MUEXMFLVXUWSJT-UHFFFAOYSA-N" +"1220","CCCC(=O)N(C)CCN(C)C","[R1]CN(C)CCN(C)C(=O)CCC[R2]","172.272","172.15756326","0.59","12","0","2","0","5","23.55","C9H20N2O","InChI=1S/C9H20N2O/c1-5-6-9(12)11(4)8-7-10(2)3/h5-8H2,1-4H3","LRUDVHZDBOAWPM-UHFFFAOYSA-N" +"1221","CCCCCC(=O)N(C)CCN(C)C","[R1]CN(C)CCN(C)C(=O)CCCCC[R2]","200.326","200.188863388","1.67","14","0","2","0","7","23.55","C11H24N2O","InChI=1S/C11H24N2O/c1-5-6-7-8-11(14)13(4)10-9-12(2)3/h5-10H2,1-4H3","XSPLSPBYIYDAOQ-UHFFFAOYSA-N" +"1222","CCCCCCC(=O)N(C)CCN(C)C","[R1]CN(C)CCN(C)C(=O)CCCCCC[R2]","214.353","214.204513452","2.21","15","0","2","0","8","23.55","C12H26N2O","InChI=1S/C12H26N2O/c1-5-6-7-8-9-12(15)14(4)11-10-13(2)3/h5-11H2,1-4H3","CZSLZIFKWLGMRX-UHFFFAOYSA-N" +"1223","CCCCCCCN(C)C","[R1]CN(C)CCCCCCC[R2]","143.274","143.167399672","3.14","10","0","1","0","6","3.24","C9H21N","InChI=1S/C9H21N/c1-4-5-6-7-8-9-10(2)3/h4-9H2,1-3H3","LSICDRUYCNGRIF-UHFFFAOYSA-N" +"1224","CCCCCCCCCN(C)C","[R1]CN(C)CCCCCCCCC[R2]","171.328","171.1986998","4.22","12","0","1","0","8","3.24","C11H25N","InChI=1S/C11H25N/c1-4-5-6-7-8-9-10-11-12(2)3/h4-11H2,1-3H3","AMAADDMFZSZCNT-UHFFFAOYSA-N" +"1225","CCCCCCC(=O)NCCOCCOC","[R1]CCCCCCC(=O)NCCOCCOC[R2]","231.336","231.18344366","1.7","16","0","3","1","11","47.56","C12H25NO3","InChI=1S/C12H25NO3/c1-3-4-5-6-7-12(14)13-8-9-16-11-10-15-2/h3-11H2,1-2H3,(H,13,14)","IAURRDNPQXEIOD-UHFFFAOYSA-N" +"1226","CCCCCCNC(=O)CCCCCC","[R1]CCCCCCC(=O)NCCCCCC[R2]","213.365","213.209264484","4.33","15","0","1","1","10","29.1","C13H27NO","InChI=1S/C13H27NO/c1-3-5-7-9-11-13(15)14-12-10-8-6-4-2/h3-12H2,1-2H3,(H,14,15)","CYWUZSYXTCCCRG-UHFFFAOYSA-N" +"1227","CCCCCC(=O)NC(C)C","[R1]C(C)(C)NC(=O)CCCCC[R2]","157.257","157.146664228","2.25","11","0","1","1","5","29.1","C9H19NO","InChI=1S/C9H19NO/c1-4-5-6-7-9(11)10-8(2)3/h8H,4-7H2,1-3H3,(H,10,11)","YVMILMYSJMSHNO-UHFFFAOYSA-N" +"1228","CCCCCCC(=O)NC(C)C","[R1]C(C)(C)NC(=O)CCCCCC[R2]","171.284","171.162314292","2.79","12","0","1","1","6","29.1","C10H21NO","InChI=1S/C10H21NO/c1-4-5-6-7-8-10(12)11-9(2)3/h9H,4-8H2,1-3H3,(H,11,12)","XLWHRRMFWXPDIB-UHFFFAOYSA-N" +"1229","CCCNC(=O)CCC","[R1]CCCC(=O)NCCC[R2]","129.203","129.1153641","1.26","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-5-7(9)8-6-4-2/h3-6H2,1-2H3,(H,8,9)","TUDFZSGUEDLTJC-UHFFFAOYSA-N" +"1230","CCCCC(=O)NCCC","[R1]CCCCC(=O)NCCC[R2]","143.23","143.131014164","0.46","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-5-6-8(10)9-7-4-2/h3-7H2,1-2H3,(H,9,10)","AKCVWFRALJPANX-UHFFFAOYSA-N" +"1231","CC1CCN(C)CC1","[R1]CC1CCN(CC1)C[R2]","113.204","113.12044948","1.55","8","1","1","0","0","3.24","C7H15N","InChI=1S/C7H15N/c1-7-3-5-8(2)6-4-7/h7H,3-6H2,1-2H3","TVSMLBGFGKLKOO-UHFFFAOYSA-N" +"1232","CCN1CCC(C)CC1","[R1]CC1CCN(CC1)CC[R2]","127.231","127.136099544","1.91","9","1","1","0","1","3.24","C8H17N","InChI=1S/C8H17N/c1-3-9-6-4-8(2)5-7-9/h8H,3-7H2,1-2H3","JUHZIHYGDUXTFJ-UHFFFAOYSA-N" +"1233","CCCN1CCC(C)CC1","[R1]CC1CCN(CC1)CCC[R2]","141.258","141.151749608","2.44","10","1","1","0","2","3.24","C9H19N","InChI=1S/C9H19N/c1-3-6-10-7-4-9(2)5-8-10/h9H,3-8H2,1-2H3","FOAQPTXFAULJNM-UHFFFAOYSA-N" +"1234","CCCCCC(=O)NCCCC","[R1]CCCCCC(=O)NCCCC[R2]","171.284","171.162314292","2.7","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-5-7-8-10(12)11-9-6-4-2/h3-9H2,1-2H3,(H,11,12)","ZEBBGLVPWGCPJN-UHFFFAOYSA-N" +"1235","CCCCCCC(=O)NCCCC","[R1]CCCCCCC(=O)NCCCC[R2]","185.311","185.177964356","3.24","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-7-8-9-11(13)12-10-6-4-2/h3-10H2,1-2H3,(H,12,13)","VAEYTFHTEQMQQB-UHFFFAOYSA-N" +"1236","CCCCNC(=O)C1=CC=C(C)C=C1","[R1]CC1=CC=C(C=C1)C(=O)NCCCC[R2]","191.274","191.131014164","2.81","14","1","1","1","4","29.1","C12H17NO","InChI=1S/C12H17NO/c1-3-4-9-13-12(14)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,13,14)","VYVZZAYSPZXQDQ-UHFFFAOYSA-N" +"1237","O=CNCCCCNC(=O)CO","[R1]C(=O)NCCCCNC(=O)CO[R2]","174.2","174.100442308","-0.48","12","0","3","3","7","78.43","C7H14N2O3","InChI=1S/C7H14N2O3/c10-5-7(12)9-4-2-1-3-8-6-11/h6,10H,1-5H2,(H,8,11)(H,9,12)","HCNUGXGFDQDGDA-UHFFFAOYSA-N" +"1238","CCCC1=CN(CCOCCOCCOCC)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCCOCC[R2]","271.361","271.18959166","0.74","19","1","6","0","12","58.4","C13H25N3O3","InChI=1S/C13H25N3O3/c1-3-5-13-12-16(15-14-13)6-7-18-10-11-19-9-8-17-4-2/h12H,3-11H2,1-2H3","GDMBRKOWTVMYND-UHFFFAOYSA-N" +"1239","CCCC1=CN(CCOC)N=N1","[R1]CCCC1=CN(N=N1)CCOC[R2]","169.228","169.1215121","0.66","12","1","4","0","5","39.94","C8H15N3O","InChI=1S/C8H15N3O/c1-3-4-8-7-11(10-9-8)5-6-12-2/h7H,3-6H2,1-2H3","QITGTUVLUKNCHF-UHFFFAOYSA-N" +"1240","COCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOC[R2]","141.174","141.090211972","-0.12","10","1","4","0","3","39.94","C6H11N3O","InChI=1S/C6H11N3O/c1-6-5-9(8-7-6)3-4-10-2/h5H,3-4H2,1-2H3","JAVZAUHDVQXCFV-UHFFFAOYSA-N" +"1241","O=CCCCCCCC=O","[R1]C(=O)CCCCCCC(=O)[R2]","142.198","142.099379688","0.89","10","0","2","0","7","34.14","C8H14O2","InChI=1S/C8H14O2/c9-7-5-3-1-2-4-6-8-10/h7-8H,1-6H2","OADYBSJSJUFUBR-UHFFFAOYSA-N" +"1242","O=CCS","[R1]C(=O)CS[R2]","76.12","75.998285748","0.05","4","0","2","1","1","17.07","C2H4OS","InChI=1S/C2H4OS/c3-1-2-4/h1,4H,2H2","FLJWVVUJGVNXMZ-UHFFFAOYSA-N" +"1243","O=CC[SH](=O)=O","[R1]C(=O)CS(=O)(=O)[R2]","108.118","107.988114988","-0.39","6","0","3","1","2","51.21","C2H4O3S","InChI=1S/C2H4O3S/c3-1-2-6(4)5/h1,6H,2H2","SFBORBZJSNGCMB-UHFFFAOYSA-N" +"1244","CCS","[R1]CCS[R2]","62.137","62.019021192","0.88","3","0","1","1","0","0","C2H6S","InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3","DNJIEGIFACGWOD-UHFFFAOYSA-N" +"1245","C#CC","[R1]C#CC[R2]","40.065","40.031300128","0.91","3","0","0","0","0","0","C3H4","InChI=1S/C3H4/c1-3-2/h1H,2H3","MWWATHDPGQKSAR-UHFFFAOYSA-N" +"1246","C#CCC","[R1]C#CCC[R2]","54.092","54.046950192","1.34","4","0","0","0","0","0","C4H6","InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3","KDKYADYSIPSCCQ-UHFFFAOYSA-N" +"1247","C#CCCC","[R1]C#CCCC[R2]","68.119","68.062600256","1.88","5","0","0","0","1","0","C5H8","InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3","IBXNCJKFFQIKKY-UHFFFAOYSA-N" +"1248","C#CCCCC","[R1]C#CCCCC[R2]","82.146","82.07825032","2.42","6","0","0","0","2","0","C6H10","InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3","CGHIBGNXEGJPQZ-UHFFFAOYSA-N" +"1249","C#CCOCC","[R1]C#CCOCC[R2]","84.118","84.057514876","0.56","6","0","1","0","2","9.23","C5H8O","InChI=1S/C5H8O/c1-3-5-6-4-2/h1H,4-5H2,2H3","ADJMUEKUQLFLQP-UHFFFAOYSA-N" +"1250","C#CCOCCOCC","[R1]C#CCOCCOCC[R2]","128.171","128.083729624","0.41","9","0","2","0","5","18.46","C7H12O2","InChI=1S/C7H12O2/c1-3-5-9-7-6-8-4-2/h1H,4-7H2,2H3","SWAJTUQESHEIHG-UHFFFAOYSA-N" +"1251","C#CCOCCOCCOCCOCC","[R1]C#CCOCCOCCOCCOCC[R2]","216.277","216.13615912","0.12","15","0","4","0","11","36.92","C11H20O4","InChI=1S/C11H20O4/c1-3-5-13-8-9-15-11-10-14-7-6-12-4-2/h1H,4-11H2,2H3","VWADZMVKLRTURE-UHFFFAOYSA-N" +"1252","C#CCOCCOCCOCCOCCOCC","[R1]C#CCOCCOCCOCCOCCOCC[R2]","260.33","260.162373868","-0.03","18","0","5","0","14","46.15","C13H24O5","InChI=1S/C13H24O5/c1-3-5-15-8-9-17-12-13-18-11-10-16-7-6-14-4-2/h1H,4-13H2,2H3","AFYMQOXPPYRFRW-UHFFFAOYSA-N" +"1253","C#CCOCCOCCOCCOCCOCCOCC","[R1]C#CCOCCOCCOCCOCCOCCOCC[R2]","304.383","304.188588616","-0.18","21","0","6","0","17","55.38","C15H28O6","InChI=1S/C15H28O6/c1-3-5-17-8-9-19-12-13-21-15-14-20-11-10-18-7-6-16-4-2/h1H,4-15H2,2H3","WKPPNQDNPVASBT-UHFFFAOYSA-N" +"1254","C#CCN","[R1]C#CCN[R2]","55.08","55.04219916","-0.6","4","0","1","1","0","26.02","C3H5N","InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2","JKANAVGODYYCQF-UHFFFAOYSA-N" +"1255","C#CCCN","[R1]C#CCCN[R2]","69.107","69.057849224","-0.14","5","0","1","1","1","26.02","C4H7N","InChI=1S/C4H7N/c1-2-3-4-5/h1H,3-5H2","XSBPYGDBXQXSCU-UHFFFAOYSA-N" +"1256","C#CCCCN","[R1]C#CCCCN[R2]","83.134","83.073499288","0.22","6","0","1","1","2","26.02","C5H9N","InChI=1S/C5H9N/c1-2-3-4-5-6/h1H,3-6H2","LMDDPGHBJXJGAC-UHFFFAOYSA-N" +"1257","C#CCCCCN","[R1]C#CCCCCN[R2]","97.161","97.089149352","0.58","7","0","1","1","3","26.02","C6H11N","InChI=1S/C6H11N/c1-2-3-4-5-6-7/h1H,3-7H2","ONUHRYKLJYSRMY-UHFFFAOYSA-N" +"1258","C#CCOCCN","[R1]C#CCOCCN[R2]","99.133","99.068413908","-0.75","7","0","2","1","3","35.25","C5H9NO","InChI=1S/C5H9NO/c1-2-4-7-5-3-6/h1H,3-6H2","MZFRRBQTCNHISM-UHFFFAOYSA-N" +"1259","C#CCOCCOCCN","[R1]C#CCOCCOCCN[R2]","143.186","143.094628656","-0.9","10","0","3","1","6","44.48","C7H13NO2","InChI=1S/C7H13NO2/c1-2-4-9-6-7-10-5-3-8/h1H,3-8H2","GVHLQHHQXWSDDM-UHFFFAOYSA-N" +"1260","C#CCOCCOCCOCCN","[R1]C#CCOCCOCCOCCN[R2]","187.239","187.120843404","-1.04","13","0","4","1","9","53.71","C9H17NO3","InChI=1S/C9H17NO3/c1-2-4-11-6-8-13-9-7-12-5-3-10/h1H,3-10H2","MREICTHRFCQNJR-UHFFFAOYSA-N" +"1261","C#CCOCCOCCOCCOCCN","[R1]C#CCOCCOCCOCCOCCN[R2]","231.292","231.147058152","-1.19","16","0","5","1","12","62.94","C11H21NO4","InChI=1S/C11H21NO4/c1-2-4-13-6-8-15-10-11-16-9-7-14-5-3-12/h1H,3-12H2","QDLPAHLHHBCWOW-UHFFFAOYSA-N" +"1262","C#CCOCCOCCOCCOCCOCCN","[R1]C#CCOCCOCCOCCOCCOCCN[R2]","275.345","275.1732729","-1.34","19","0","6","1","15","72.17","C13H25NO5","InChI=1S/C13H25NO5/c1-2-4-15-6-8-17-10-12-19-13-11-18-9-7-16-5-3-14/h1H,3-14H2","BLBTXXAWMPTQOK-UHFFFAOYSA-N" +"1263","C#CCOCCOCCOCCOCCOCCOCCN","[R1]C#CCOCCOCCOCCOCCOCCOCCN[R2]","319.398","319.199487648","-1.49","22","0","7","1","18","81.4","C15H29NO6","InChI=1S/C15H29NO6/c1-2-4-17-6-8-19-10-12-21-14-15-22-13-11-20-9-7-18-5-3-16/h1H,3-16H2","USTJDUXGVRIRRT-UHFFFAOYSA-N" +"1264","NCCCCCCCCCCNC(=O)CO","[R1]NCCCCCCCCCCNC(=O)CO[R2]","230.352","230.199428072","1.54","16","0","3","3","11","75.35","C12H26N2O2","InChI=1S/C12H26N2O2/c13-9-7-5-3-1-2-4-6-8-10-14-12(16)11-15/h15H,1-11,13H2,(H,14,16)","XVIPENZFRNRTRD-UHFFFAOYSA-N" +"1265","NCCCCCCCCCCCCNC(=O)CO","[R1]NCCCCCCCCCCCCNC(=O)CO[R2]","258.406","258.2307282","2.62","18","0","3","3","13","75.35","C14H30N2O2","InChI=1S/C14H30N2O2/c15-11-9-7-5-3-1-2-4-6-8-10-12-16-14(18)13-17/h17H,1-13,15H2,(H,16,18)","QTIVTINPAHKXHR-UHFFFAOYSA-N" +"1266","CCCC1=CN(CCOCCOCCOCCNC(C)=O)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCCOCCNC(=O)C[R2]","328.413","328.211055376","-0.32","23","1","7","1","14","87.5","C15H28N4O4","InChI=1S/C15H28N4O4/c1-3-4-15-13-19(18-17-15)6-8-22-10-12-23-11-9-21-7-5-16-14(2)20/h13H,3-12H2,1-2H3,(H,16,20)","BXYCYKPSNAXYPG-UHFFFAOYSA-N" +"1267","CCCN1C=C(COCCOCCOCCO)N=N1","[R1]CCCN1C=C(N=N1)COCCOCCOCCO[R2]","273.333","273.168856216","-0.78","19","1","7","1","12","78.63","C12H23N3O4","InChI=1S/C12H23N3O4/c1-2-3-15-10-12(13-14-15)11-19-9-8-18-7-6-17-5-4-16/h10,16H,2-9,11H2,1H3","TZUCBZZELVQWOK-UHFFFAOYSA-N" +"1268","CCCCC1=CN(CCC)N=N1","[R1]CCCN1C=C(N=N1)CCCC[R2]","167.256","167.142247544","2.25","12","1","3","0","5","30.71","C9H17N3","InChI=1S/C9H17N3/c1-3-5-6-9-8-12(7-4-2)11-10-9/h8H,3-7H2,1-2H3","GRMWFCAXQRAJOD-UHFFFAOYSA-N" +"1269","CCCN1C=C(COCCOCCOCCOC)N=N1","[R1]CCCN1C=C(N=N1)COCCOCCOCCOC[R2]","287.36","287.18450628","-0.24","20","1","7","0","13","67.63","C13H25N3O4","InChI=1S/C13H25N3O4/c1-3-4-16-11-13(14-15-16)12-20-10-9-19-8-7-18-6-5-17-2/h11H,3-10,12H2,1-2H3","TXELMOSRMPAJFM-UHFFFAOYSA-N" +"1270","CCOCCOCCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCOCCOCC[R2]","375.466","375.236935776","-0.5","26","1","9","0","19","86.09","C17H33N3O6","InChI=1S/C17H33N3O6/c1-3-21-6-7-23-10-11-25-14-15-26-13-12-24-9-8-22-5-4-20-16-17(2)18-19-20/h16H,3-15H2,1-2H3","QJILJJQOXSFQBW-UHFFFAOYSA-N" +"1271","CCOCCOCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCC[R2]","213.281","213.147726848","0.53","15","1","5","0","8","49.17","C10H19N3O2","InChI=1S/C10H19N3O2/c1-3-10-9-13(12-11-10)5-6-15-8-7-14-4-2/h9H,3-8H2,1-2H3","OVAQGKHYPKEWPK-UHFFFAOYSA-N" +"1272","CCOCCOCCOCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCC[R2]","257.334","257.173941596","0.38","18","1","6","0","11","58.4","C12H23N3O3","InChI=1S/C12H23N3O3/c1-3-12-11-15(14-13-12)5-6-17-9-10-18-8-7-16-4-2/h11H,3-10H2,1-2H3","BPFKRMCOLIARGN-UHFFFAOYSA-N" +"1273","CCOCCOCCOCCOCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","301.387","301.200156344","0.23","21","1","7","0","14","67.63","C14H27N3O4","InChI=1S/C14H27N3O4/c1-3-14-13-17(16-15-14)5-6-19-9-10-21-12-11-20-8-7-18-4-2/h13H,3-12H2,1-2H3","ZGASASJRUCQJSH-UHFFFAOYSA-N" +"1274","CCOCCOCCOCCOCCOCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","345.44","345.226371092","0.08","24","1","8","0","17","76.86","C16H31N3O5","InChI=1S/C16H31N3O5/c1-3-16-15-19(18-17-16)5-6-21-9-10-23-13-14-24-12-11-22-8-7-20-4-2/h15H,3-14H2,1-2H3","YUKHLRIEWPFZOY-UHFFFAOYSA-N" +"1275","CCOCCOCCOCCOCCOCCOCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOCCOCCOCC[R2]","389.493","389.25258584","-0.06","27","1","9","0","20","86.09","C18H35N3O6","InChI=1S/C18H35N3O6/c1-3-18-17-21(20-19-18)5-6-23-9-10-25-13-14-27-16-15-26-12-11-24-8-7-22-4-2/h17H,3-16H2,1-2H3","KEBBXCRMEPWBFL-UHFFFAOYSA-N" +"1276","CCCCC1=CN(CCOCCOCCOCCOCCOCCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCCOCC[R2]","417.547","417.283885968","0.84","29","1","9","0","22","86.09","C20H39N3O6","InChI=1S/C20H39N3O6/c1-3-5-6-20-19-23(22-21-20)7-8-25-11-12-27-15-16-29-18-17-28-14-13-26-10-9-24-4-2/h19H,3-18H2,1-2H3","YADMPZHFDWNXOU-UHFFFAOYSA-N" +"1277","CCCC1=CN(CCOCCOCCOCCOCCOCC)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","359.467","359.242021156","0.44","25","1","8","0","18","76.86","C17H33N3O5","InChI=1S/C17H33N3O5/c1-3-5-17-16-20(19-18-17)6-7-22-10-11-24-14-15-25-13-12-23-9-8-21-4-2/h16H,3-15H2,1-2H3","CYQWZSHVISJAHB-UHFFFAOYSA-N" +"1278","CCCC1=CN(CCOCCOCCOCCOCCOCCOCC)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCCOCCOCCOCCOCC[R2]","403.52","403.268235904","0.29","28","1","9","0","21","86.09","C19H37N3O6","InChI=1S/C19H37N3O6/c1-3-5-19-18-22(21-20-19)6-7-24-10-11-26-14-15-28-17-16-27-13-12-25-9-8-23-4-2/h18H,3-17H2,1-2H3","VMEPORZNNOOFEQ-UHFFFAOYSA-N" +"1279","CCCC(=O)NCC","[R1]CCNC(=O)CCC[R2]","115.176","115.099714036","0.73","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-5-6(8)7-4-2/h3-5H2,1-2H3,(H,7,8)","DHCJWWQFOMHARO-UHFFFAOYSA-N" +"1280","CCCCCC(=O)NCC","[R1]CCNC(=O)CCCCC[R2]","143.23","143.131014164","1.82","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-5-6-7-8(10)9-4-2/h3-7H2,1-2H3,(H,9,10)","BZWNNMQUYVVGJM-UHFFFAOYSA-N" +"1281","CCCCCCC(=O)NCC","[R1]CCNC(=O)CCCCCC[R2]","157.257","157.146664228","2.36","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-6-7-8-9(11)10-4-2/h3-8H2,1-2H3,(H,10,11)","KATPGOFDKJMROY-UHFFFAOYSA-N" +"1282","CCCCCCCC(=O)NCC","[R1]CCNC(=O)CCCCCCC[R2]","171.284","171.162314292","2.9","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-5-6-7-8-9-10(12)11-4-2/h3-9H2,1-2H3,(H,11,12)","NUZLFHKAOQSBJG-UHFFFAOYSA-N" +"1283","CCCC(=O)NCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CNC(=O)CCC[R2]","177.247","177.1153641","1.86","13","1","1","1","4","29.1","C11H15NO","InChI=1S/C11H15NO/c1-2-6-11(13)12-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,12,13)","OHWQEBAVEDXXDM-UHFFFAOYSA-N" +"1284","CCCCC(=O)NCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CNC(=O)CCCC[R2]","191.274","191.131014164","2.4","14","1","1","1","5","29.1","C12H17NO","InChI=1S/C12H17NO/c1-2-3-9-12(14)13-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14)","PEFMXZJRCDFXFU-UHFFFAOYSA-N" +"1285","CCCCCC(=O)NCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CNC(=O)CCCCC[R2]","205.301","205.146664228","2.95","15","1","1","1","6","29.1","C13H19NO","InChI=1S/C13H19NO/c1-2-3-5-10-13(15)14-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,(H,14,15)","ODWJLEVLUVELOR-UHFFFAOYSA-N" +"1286","CCCCCCC(=O)NCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CNC(=O)CCCCCC[R2]","219.328","219.162314292","3.49","16","1","1","1","7","29.1","C14H21NO","InChI=1S/C14H21NO/c1-2-3-4-8-11-14(16)15-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3,(H,15,16)","SBVDDVZXEJHGHG-UHFFFAOYSA-N" +"1287","CCCCCCCC(=O)NCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CNC(=O)CCCCCCC[R2]","233.355","233.177964356","4.03","17","1","1","1","8","29.1","C15H23NO","InChI=1S/C15H23NO/c1-2-3-4-5-9-12-15(17)16-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3,(H,16,17)","OCSIXVSXYFNTQS-UHFFFAOYSA-N" +"1288","C#CCN","[R1]NCC#C[R2]","55.08","55.04219916","-0.6","4","0","1","1","0","26.02","C3H5N","InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2","JKANAVGODYYCQF-UHFFFAOYSA-N" +"1289","C#CCCN","[R1]NCCC#C[R2]","69.107","69.057849224","-0.14","5","0","1","1","1","26.02","C4H7N","InChI=1S/C4H7N/c1-2-3-4-5/h1H,3-5H2","XSBPYGDBXQXSCU-UHFFFAOYSA-N" +"1290","C#CCCCN","[R1]NCCCC#C[R2]","83.134","83.073499288","0.22","6","0","1","1","2","26.02","C5H9N","InChI=1S/C5H9N/c1-2-3-4-5-6/h1H,3-6H2","LMDDPGHBJXJGAC-UHFFFAOYSA-N" +"1291","C#CC1=CC=CC=C1","[R1]C1=CC(=CC=C1)C#C[R2]","102.136","102.046950192","2.17","8","1","0","0","0","0","C8H6","InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H","UEXCJVNBTNXOEH-UHFFFAOYSA-N" +"1292","C#CC1=CC=CC=C1","[R1]C1=CC=C(C=C1)C#C[R2]","102.136","102.046950192","2.17","8","1","0","0","0","0","C8H6","InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H","UEXCJVNBTNXOEH-UHFFFAOYSA-N" +"1293","C#CCCC(=O)NC1=CC=CC=C1","[R1]C1=CC(=CC=C1)NC(=O)CCC#C[R2]","173.215","173.084063972","1.61","13","1","1","1","3","29.1","C11H11NO","InChI=1S/C11H11NO/c1-2-3-9-11(13)12-10-7-5-4-6-8-10/h1,4-8H,3,9H2,(H,12,13)","USXJYUSGNNBGSC-UHFFFAOYSA-N" +"1294","C#CCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC(=CC=C1)NC(=O)CCCC#C[R2]","187.242","187.099714036","1.97","14","1","1","1","4","29.1","C12H13NO","InChI=1S/C12H13NO/c1-2-3-5-10-12(14)13-11-8-6-4-7-9-11/h1,4,6-9H,3,5,10H2,(H,13,14)","JNOYSVJWTMTJEN-UHFFFAOYSA-N" +"1295","C#CCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC(=CC=C1)NC(=O)CCCCC#C[R2]","201.269","201.1153641","2.51","15","1","1","1","5","29.1","C13H15NO","InChI=1S/C13H15NO/c1-2-3-4-8-11-13(15)14-12-9-6-5-7-10-12/h1,5-7,9-10H,3-4,8,11H2,(H,14,15)","ZCZQALFHBKOGEJ-UHFFFAOYSA-N" +"1296","C#CCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCC#C[R2]","173.215","173.084063972","1.61","13","1","1","1","3","29.1","C11H11NO","InChI=1S/C11H11NO/c1-2-3-9-11(13)12-10-7-5-4-6-8-10/h1,4-8H,3,9H2,(H,12,13)","USXJYUSGNNBGSC-UHFFFAOYSA-N" +"1297","C#CCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCC#C[R2]","187.242","187.099714036","1.97","14","1","1","1","4","29.1","C12H13NO","InChI=1S/C12H13NO/c1-2-3-5-10-12(14)13-11-8-6-4-7-9-11/h1,4,6-9H,3,5,10H2,(H,13,14)","JNOYSVJWTMTJEN-UHFFFAOYSA-N" +"1298","C#CCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC#C[R2]","201.269","201.1153641","2.51","15","1","1","1","5","29.1","C13H15NO","InChI=1S/C13H15NO/c1-2-3-4-8-11-13(15)14-12-9-6-5-7-10-12/h1,5-7,9-10H,3-4,8,11H2,(H,14,15)","ZCZQALFHBKOGEJ-UHFFFAOYSA-N" +"1299","C#CCOC1=CC=CC=C1","[R1]C1=CC(=CC=C1)OCC#C[R2]","132.162","132.057514876","2.01","10","1","1","0","2","9.23","C9H8O","InChI=1S/C9H8O/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2","AIQRJSXKXVZCJO-UHFFFAOYSA-N" +"1300","C#CCCOC1=CC=CC=C1","[R1]C1=CC(=CC=C1)OCCC#C[R2]","146.189","146.07316494","2.47","11","1","1","0","3","9.23","C10H10O","InChI=1S/C10H10O/c1-2-3-9-11-10-7-5-4-6-8-10/h1,4-8H,3,9H2","LMJIECGJNREYCB-UHFFFAOYSA-N" +"1301","CCOCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCOCC[R2]","265.35","265.188922964","-1.09","18","0","6","1","15","72.17","C12H27NO5","InChI=1S/C12H27NO5/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h2-13H2,1H3","AWKGXTCDNRRIFL-UHFFFAOYSA-N" +"1302","CCOCCOCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCOCCOCC[R2]","309.403","309.215137712","-1.23","21","0","7","1","18","81.4","C14H31NO6","InChI=1S/C14H31NO6/c1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15/h2-15H2,1H3","INASOHJXFTUJLS-UHFFFAOYSA-N" +"1303","CCOCCOCCOCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCOCCOCCOCC[R2]","353.456","353.24135246","-1.38","24","0","8","1","21","90.63","C16H35NO7","InChI=1S/C16H35NO7/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h2-17H2,1H3","PYNJAPIFNIBRSM-UHFFFAOYSA-N" +"1304","CCCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCC[R2]","192.262","192.126263132","1.77","14","1","2","2","4","55.12","C11H16N2O","InChI=1S/C11H16N2O/c1-2-3-8-13-11(14)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3,(H,13,14)","FLXMHAHQLCYFOI-UHFFFAOYSA-N" +"1305","NC1=CC=C(C(=O)NCCCCO)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCCO[R2]","208.261","208.121177752","0.55","15","1","3","3","5","75.35","C11H16N2O2","InChI=1S/C11H16N2O2/c12-10-5-3-9(4-6-10)11(15)13-7-1-2-8-14/h3-6,14H,1-2,7-8,12H2,(H,13,15)","UZUYJZLNUQWNOQ-UHFFFAOYSA-N" +"1306","NC1=CC=C(C(=O)NC2CCNCC2)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NC2CCN(CC2)[R2]","219.288","219.137162164","0.64","16","2","3","3","2","67.15","C12H17N3O","InChI=1S/C12H17N3O/c13-10-3-1-9(2-4-10)12(16)15-11-5-7-14-8-6-11/h1-4,11,14H,5-8,13H2,(H,15,16)","VUTJJQNTVJWJNN-UHFFFAOYSA-N" +"1307","NC1=CC=C(C(=O)NCCN2CCNCC2)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCN2CCN(CC2)[R2]","248.33","248.16371126","-0.1","18","2","4","3","4","70.39","C13H20N4O","InChI=1S/C13H20N4O/c14-12-3-1-11(2-4-12)13(18)16-7-10-17-8-5-15-6-9-17/h1-4,15H,5-10,14H2,(H,16,18)","XLGIMHUCNZMLHR-UHFFFAOYSA-N" +"1308","NCCCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCCN[R2]","207.277","207.137162164","0.29","15","1","3","3","5","81.14","C11H17N3O","InChI=1S/C11H17N3O/c12-7-1-2-8-14-11(15)9-3-5-10(13)6-4-9/h3-6H,1-2,7-8,12-13H2,(H,14,15)","BBSGTJMXSSLBBP-UHFFFAOYSA-N" +"1309","NC1=CC=C(C(=O)NCCCN2CCNCC2)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCN2CCN(CC2)[R2]","262.357","262.179361324","0.26","19","2","4","3","5","70.39","C14H22N4O","InChI=1S/C14H22N4O/c15-13-4-2-12(3-5-13)14(19)17-6-1-9-18-10-7-16-8-11-18/h2-5,16H,1,6-11,15H2,(H,17,19)","REMVDBZMHZXRHU-UHFFFAOYSA-N" +"1310","NC1=CC=C(C(=O)NCCCN2CC3CC2CN3)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCN2CC3CC2CN3[R2]","274.368","274.179361324","0.52","20","3","4","3","5","70.39","C15H22N4O","InChI=1S/C15H22N4O/c16-12-4-2-11(3-5-12)15(20)17-6-1-7-19-10-13-8-14(19)9-18-13/h2-5,13-14,18H,1,6-10,16H2,(H,17,20)","BIQXMFJCVFRRCB-UHFFFAOYSA-N" +"1311","NC1=CC=C(C(=O)NCCCN2CCC3(CCNCC3)CC2)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCN2CCC3(CCN(CC3)[R2])CC2","330.476","330.24196158","1.57","24","3","4","3","5","70.39","C19H30N4O","InChI=1S/C19H30N4O/c20-17-4-2-16(3-5-17)18(24)22-10-1-13-23-14-8-19(9-15-23)6-11-21-12-7-19/h2-5,21H,1,6-15,20H2,(H,22,24)","FVLNKMALZTUEPV-UHFFFAOYSA-N" +"1312","CC(=O)NCCCO","[R1]CC(=O)NCCCO[R2]","117.148","117.078978592","-0.79","8","0","2","2","3","49.33","C5H11NO2","InChI=1S/C5H11NO2/c1-5(8)6-3-2-4-7/h7H,2-4H2,1H3,(H,6,8)","LEICDYOVJNQLTN-UHFFFAOYSA-N" +"1313","CC(=O)NCCCCCO","[R1]CC(=O)NCCCCCO[R2]","145.202","145.11027872","-0.07","10","0","2","2","5","49.33","C7H15NO2","InChI=1S/C7H15NO2/c1-7(10)8-5-3-2-4-6-9/h9H,2-6H2,1H3,(H,8,10)","WYSXDEZHXVRTSJ-UHFFFAOYSA-N" +"1314","CC(=O)NCCOCCOCCO","[R1]CC(=O)NCCOCCOCCO[R2]","191.227","191.115758024","-1.44","13","0","4","2","8","67.79","C8H17NO4","InChI=1S/C8H17NO4/c1-8(11)9-2-4-12-6-7-13-5-3-10/h10H,2-7H2,1H3,(H,9,11)","DKYSSFCAFYKFCK-UHFFFAOYSA-N" +"1315","COCC1=CN(CCOCCOCCO)N=N1","[R1]COCC1=CN(N=N1)CCOCCOCCO[R2]","245.279","245.137556088","-1.67","17","1","7","1","10","78.63","C10H19N3O4","InChI=1S/C10H19N3O4/c1-15-9-10-8-13(12-11-10)2-4-16-6-7-17-5-3-14/h8,14H,2-7,9H2,1H3","DXTHTUFFSBHBCY-UHFFFAOYSA-N" +"1316","NCC1=CN(CCCCNC(=O)CO)N=N1","[R1]NCC1=CN(N=N1)CCCCNC(=O)CO[R2]","227.268","227.138224784","-2.11","16","1","6","3","7","106.06","C9H17N5O2","InChI=1S/C9H17N5O2/c10-5-8-6-14(13-12-8)4-2-1-3-11-9(16)7-15/h6,15H,1-5,7,10H2,(H,11,16)","YHMWCBZMBZWCFX-UHFFFAOYSA-N" +"1317","CC(=O)NCCCCN1C=C(CN)N=N1","[R1]NCC1=CN(N=N1)CCCCNC(=O)C[R2]","211.269","211.143310164","-1.46","15","1","5","2","6","85.83","C9H17N5O","InChI=1S/C9H17N5O/c1-8(15)11-4-2-3-5-14-7-9(6-10)12-13-14/h7H,2-6,10H2,1H3,(H,11,15)","JOKXAJMKQGDOQN-UHFFFAOYSA-N" +"1318","NCC(=O)NCCCCN1C=C(CN)N=N1","[R1]NCC1=CN(N=N1)CCCCNC(=O)CN[R2]","226.284","226.154209196","-2.36","16","1","6","3","7","111.85","C9H18N6O","InChI=1S/C9H18N6O/c10-5-8-7-15(14-13-8)4-2-1-3-12-9(16)6-11/h7H,1-6,10-11H2,(H,12,16)","FXEMRHMZALOJFJ-UHFFFAOYSA-N" +"1319","CC1=CN(CC(N)=O)N=N1","[R1]NC(=O)CN1C=C(N=N1)C[R2]","140.146","140.069810876","-0.87","10","1","4","1","2","73.8","C5H8N4O","InChI=1S/C5H8N4O/c1-4-2-9(8-7-4)3-5(6)10/h2H,3H2,1H3,(H2,6,10)","FYSQBMGKCRNZCL-UHFFFAOYSA-N" +"1320","NC(=O)CN1C=C(CCC=O)N=N1","[R1]NC(=O)CN1C=C(N=N1)CCC(=O)[R2]","182.183","182.08037556","-1.54","13","1","5","1","5","90.87","C7H10N4O2","InChI=1S/C7H10N4O2/c8-7(13)5-11-4-6(9-10-11)2-1-3-12/h3-4H,1-2,5H2,(H2,8,13)","ABKPESQUZYKYPU-UHFFFAOYSA-N" +"1321","NC(=O)CN1C=C(CCCC=O)N=N1","[R1]NC(=O)CN1C=C(N=N1)CCCC(=O)[R2]","196.21","196.096025624","-1.18","14","1","5","1","6","90.87","C8H12N4O2","InChI=1S/C8H12N4O2/c9-8(14)6-12-5-7(10-11-12)3-1-2-4-13/h4-5H,1-3,6H2,(H2,9,14)","UBWUCAJDQVTZTK-UHFFFAOYSA-N" +"1322","NC(=O)CN1C=C(CCCCC=O)N=N1","[R1]NC(=O)CN1C=C(N=N1)CCCCC(=O)[R2]","210.237","210.111675688","-0.82","15","1","5","1","7","90.87","C9H14N4O2","InChI=1S/C9H14N4O2/c10-9(15)7-13-6-8(11-12-13)4-2-1-3-5-14/h5-6H,1-4,7H2,(H2,10,15)","SUMIBWFGCUKVES-UHFFFAOYSA-N" +"1323","NC(=O)CCN1C=C(CCCCC=O)N=N1","[R1]NC(=O)CCN1C=C(N=N1)CCCCC(=O)[R2]","224.264","224.127325752","-1.09","16","1","5","1","8","90.87","C10H16N4O2","InChI=1S/C10H16N4O2/c11-10(16)5-6-14-8-9(12-13-14)4-2-1-3-7-15/h7-8H,1-6H2,(H2,11,16)","PDGRWOSJUTVGRS-UHFFFAOYSA-N" +"1324","NC(=O)CCCC1=CN(C2=CC=C(CC=O)C=C2)N=N1","[R1]NC(=O)CCCC1=CN(N=N1)C2=CC=C(C=C2)CC(=O)[R2]","272.308","272.127325752","0.25","20","2","5","1","7","90.87","C14H16N4O2","InChI=1S/C14H16N4O2/c15-14(20)3-1-2-12-10-18(17-16-12)13-6-4-11(5-7-13)8-9-19/h4-7,9-10H,1-3,8H2,(H2,15,20)","XTWWDXZFQBQVPN-UHFFFAOYSA-N" +"1325","CC1=CN(CCC(N)=O)N=N1","[R1]NC(=O)CCN1C=C(N=N1)C[R2]","154.173","154.08546094","-1.13","11","1","4","1","3","73.8","C6H10N4O","InChI=1S/C6H10N4O/c1-5-4-10(9-8-5)3-2-6(7)11/h4H,2-3H2,1H3,(H2,7,11)","SJXPEVUQCTYXBC-UHFFFAOYSA-N" +"1326","NC(=O)CCN1C=C(CCCC=O)N=N1","[R1]NC(=O)CCN1C=C(N=N1)CCCC(=O)[R2]","210.237","210.111675688","-1.44","15","1","5","1","7","90.87","C9H14N4O2","InChI=1S/C9H14N4O2/c10-9(15)4-5-13-7-8(11-12-13)3-1-2-6-14/h6-7H,1-5H2,(H2,10,15)","AWWIWQQRDVNONT-UHFFFAOYSA-N" +"1327","CC(=O)NCC1=CN(C2=CC=C(CC=O)C=C2)N=N1","[R1]CC(=O)NCC1=CN(N=N1)C2=CC=C(C=C2)CC(=O)[R2]","258.281","258.111675688","-0.11","19","2","5","1","5","76.88","C13H14N4O2","InChI=1S/C13H14N4O2/c1-10(19)14-8-12-9-17(16-15-12)13-4-2-11(3-5-13)6-7-18/h2-5,7,9H,6,8H2,1H3,(H,14,19)","SJNJWJAAUFBXGG-UHFFFAOYSA-N" +"1328","CCCCCCCC(N)=O","[R1]NC(=O)CCCCCCC[R2]","143.23","143.131014164","2.13","10","0","1","1","6","43.09","C8H17NO","InChI=1S/C8H17NO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H2,9,10)","LTHCSWBWNVGEFE-UHFFFAOYSA-N" +"1329","CCCCCCCCCC(N)=O","[R1]NC(=O)CCCCCCCCC[R2]","171.284","171.162314292","3.22","12","0","1","1","8","43.09","C10H21NO","InChI=1S/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)","TUTWLYPCGCUWQI-UHFFFAOYSA-N" +"1330","C1=CC=CC=C1","[R1]C1=CC=CC=C1[R2]","78.114","78.046950192","1.92","6","1","0","0","0","0","C6H6","InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H","UHOVQNZJYSORNB-UHFFFAOYSA-N" +"1331","CCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCC[R2]","149.193","149.084063972","1.57","11","1","1","1","2","29.1","C9H11NO","InChI=1S/C9H11NO/c1-2-10-9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)","SDIDYFBTIZOPLA-UHFFFAOYSA-N" +"1332","CCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCC[R2]","163.22","163.099714036","2.09","12","1","1","1","3","29.1","C10H13NO","InChI=1S/C10H13NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)","DYZWXBMTHNHXML-UHFFFAOYSA-N" +"1333","CCCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCCC[R2]","177.247","177.1153641","2.45","13","1","1","1","4","29.1","C11H15NO","InChI=1S/C11H15NO/c1-2-3-9-12-11(13)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,13)","BAULSHLTGVOYKM-UHFFFAOYSA-N" +"1334","CCCCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCCCC[R2]","191.274","191.131014164","2.99","14","1","1","1","5","29.1","C12H17NO","InChI=1S/C12H17NO/c1-2-3-7-10-13-12(14)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H,13,14)","LZDRLYMZVCFDSN-UHFFFAOYSA-N" +"1335","CCCCCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCCCCC[R2]","205.301","205.146664228","3.53","15","1","1","1","6","29.1","C13H19NO","InChI=1S/C13H19NO/c1-2-3-4-8-11-14-13(15)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,14,15)","MLDQPOXOWLCOEC-UHFFFAOYSA-N" +"1336","CCCCCCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCCCCCC[R2]","219.328","219.162314292","4.07","16","1","1","1","7","29.1","C14H21NO","InChI=1S/C14H21NO/c1-2-3-4-5-9-12-15-14(16)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H,15,16)","SPWFOBXEDXDSNL-UHFFFAOYSA-N" +"1337","COCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCOC[R2]","179.219","179.094628656","1.05","13","1","2","1","4","38.33","C10H13NO2","InChI=1S/C10H13NO2/c1-13-8-7-11-10(12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)","ZZKSAVUXOUDMGW-UHFFFAOYSA-N" +"1338","COCCOCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCOCCOC[R2]","223.272","223.120843404","0.9","16","1","3","1","7","47.56","C12H17NO3","InChI=1S/C12H17NO3/c1-15-9-10-16-8-7-13-12(14)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,13,14)","JIQOPOXHPLPBFJ-UHFFFAOYSA-N" +"1339","COCCOCCOCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCOCCOCCOC[R2]","267.325","267.147058152","0.76","19","1","4","1","10","56.79","C14H21NO4","InChI=1S/C14H21NO4/c1-17-9-10-19-12-11-18-8-7-15-14(16)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,15,16)","OOMUKOZLYTZUSB-UHFFFAOYSA-N" +"1340","COCCOCCOCCOCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCOCCOCCOCCOC[R2]","311.378","311.1732729","0.61","22","1","5","1","13","66.02","C16H25NO5","InChI=1S/C16H25NO5/c1-19-9-10-21-13-14-22-12-11-20-8-7-17-16(18)15-5-3-2-4-6-15/h2-6H,7-14H2,1H3,(H,17,18)","ZQKWYJUKBWAHDW-UHFFFAOYSA-N" +"1341","COCCOCCOCCOCCOCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCOCCOCCOCCOCCOC[R2]","355.431","355.199487648","0.46","25","1","6","1","16","75.25","C18H29NO6","InChI=1S/C18H29NO6/c1-21-9-10-23-13-14-25-16-15-24-12-11-22-8-7-19-18(20)17-5-3-2-4-6-17/h2-6H,7-16H2,1H3,(H,19,20)","SKMJBSBNUMKSIV-UHFFFAOYSA-N" +"1342","COCCOCCOCCOCCOCCOCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCOCCOCCOCCOCCOCCOC[R2]","399.484","399.225702396","0.31","28","1","7","1","19","84.48","C20H33NO7","InChI=1S/C20H33NO7/c1-23-9-10-25-13-14-27-17-18-28-16-15-26-12-11-24-8-7-21-20(22)19-5-3-2-4-6-19/h2-6H,7-18H2,1H3,(H,21,22)","YGUOJQCZAFTKEL-UHFFFAOYSA-N" +"1343","CC1=CN(CCC=O)N=N1","[R1]CC1=CN(N=N1)CCC(=O)[R2]","139.158","139.074561908","-0.54","10","1","4","0","3","47.78","C6H9N3O","InChI=1S/C6H9N3O/c1-6-5-9(8-7-6)3-2-4-10/h4-5H,2-3H2,1H3","WOLHVGFIRSIEMH-UHFFFAOYSA-N" +"1344","CC1=CN(CC=O)N=N1","[R1]CC1=CN(N=N1)CC(=O)[R2]","125.131","125.058911844","-0.28","9","1","4","0","2","47.78","C5H7N3O","InChI=1S/C5H7N3O/c1-5-4-8(2-3-9)7-6-5/h3-4H,2H2,1H3","BRGQAMFDYSZIHL-UHFFFAOYSA-N" +"1345","CC1=CN(C(C)C=O)N=N1","[R1]CC1=CN(N=N1)C(C)C(=O)[R2]","139.158","139.074561908","0.12","10","1","4","0","2","47.78","C6H9N3O","InChI=1S/C6H9N3O/c1-5-3-9(8-7-5)6(2)4-10/h3-4,6H,1-2H3","ACRYXLVFKQMZEC-UHFFFAOYSA-N" +"1346","CCCC1=CN(CCC=O)N=N1","[R1]CCCC1=CN(N=N1)CCC(=O)[R2]","167.212","167.105862036","0.25","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-2-4-8-7-11(10-9-8)5-3-6-12/h6-7H,2-5H2,1H3","NMBXOLJAOXUYPK-UHFFFAOYSA-N" +"1347","CCCC1=CN(CCCC=O)N=N1","[R1]CCCC1=CN(N=N1)CCCC(=O)[R2]","181.239","181.1215121","0.6","13","1","4","0","6","47.78","C9H15N3O","InChI=1S/C9H15N3O/c1-2-5-9-8-12(11-10-9)6-3-4-7-13/h7-8H,2-6H2,1H3","NEABNBFSHZMWNQ-UHFFFAOYSA-N" +"1348","CCCC1=CN(CCCCC=O)N=N1","[R1]CCCC1=CN(N=N1)CCCCC(=O)[R2]","195.266","195.137162164","0.96","14","1","4","0","7","47.78","C10H17N3O","InChI=1S/C10H17N3O/c1-2-6-10-9-13(12-11-10)7-4-3-5-8-14/h8-9H,2-7H2,1H3","LIYNTBYYKYOORU-UHFFFAOYSA-N" +"1349","CCCC1=CN(CCCCCC=O)N=N1","[R1]CCCC1=CN(N=N1)CCCCCC(=O)[R2]","209.293","209.152812228","1.32","15","1","4","0","8","47.78","C11H19N3O","InChI=1S/C11H19N3O/c1-2-7-11-10-14(13-12-11)8-5-3-4-6-9-15/h9-10H,2-8H2,1H3","KXMUVKREAWBSKI-UHFFFAOYSA-N" +"1350","CCCC1=CN(CC=O)N=N1","[R1]CCCC1=CN(N=N1)CC(=O)[R2]","153.185","153.090211972","0.51","11","1","4","0","4","47.78","C7H11N3O","InChI=1S/C7H11N3O/c1-2-3-7-6-10(4-5-11)9-8-7/h5-6H,2-4H2,1H3","BKXISGRRTCHYBZ-UHFFFAOYSA-N" +"1351","CCCC1=CN(C(C)C=O)N=N1","[R1]CCCC1=CN(N=N1)C(C)C(=O)[R2]","167.212","167.105862036","0.91","12","1","4","0","4","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-3-4-8-5-11(10-9-8)7(2)6-12/h5-7H,3-4H2,1-2H3","GPTXHWMTGBHMMN-UHFFFAOYSA-N" +"1352","CCCCC1=CN(CCC=O)N=N1","[R1]CCCCC1=CN(N=N1)CCC(=O)[R2]","181.239","181.1215121","0.79","13","1","4","0","6","47.78","C9H15N3O","InChI=1S/C9H15N3O/c1-2-3-5-9-8-12(11-10-9)6-4-7-13/h7-8H,2-6H2,1H3","VZSZNBWNJIDKKF-UHFFFAOYSA-N" +"1353","CCCCC1=CN(CCCC=O)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)[R2]","195.266","195.137162164","1.14","14","1","4","0","7","47.78","C10H17N3O","InChI=1S/C10H17N3O/c1-2-3-6-10-9-13(12-11-10)7-4-5-8-14/h8-9H,2-7H2,1H3","RPGZNEGHQWLBNJ-UHFFFAOYSA-N" +"1354","CCCCC1=CN(CCCCC=O)N=N1","[R1]CCCCC1=CN(N=N1)CCCCC(=O)[R2]","209.293","209.152812228","1.5","15","1","4","0","8","47.78","C11H19N3O","InChI=1S/C11H19N3O/c1-2-3-7-11-10-14(13-12-11)8-5-4-6-9-15/h9-10H,2-8H2,1H3","RFENIYDTEJUSTM-UHFFFAOYSA-N" +"1355","CCCCC1=CN(CCCCCC=O)N=N1","[R1]CCCCC1=CN(N=N1)CCCCCC(=O)[R2]","223.32","223.168462292","1.86","16","1","4","0","9","47.78","C12H21N3O","InChI=1S/C12H21N3O/c1-2-3-8-12-11-15(14-13-12)9-6-4-5-7-10-16/h10-11H,2-9H2,1H3","STIQVWLKDSVYKT-UHFFFAOYSA-N" +"1356","CCCCC1=CN(CC=O)N=N1","[R1]CCCCC1=CN(N=N1)CC(=O)[R2]","167.212","167.105862036","1.05","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-2-3-4-8-7-11(5-6-12)10-9-8/h6-7H,2-5H2,1H3","IVYMAIZWAGAHJN-UHFFFAOYSA-N" +"1357","CCCCC1=CN(C(C)C=O)N=N1","[R1]CCCCC1=CN(N=N1)C(C)C(=O)[R2]","181.239","181.1215121","1.45","13","1","4","0","5","47.78","C9H15N3O","InChI=1S/C9H15N3O/c1-3-4-5-9-6-12(11-10-9)8(2)7-13/h6-8H,3-5H2,1-2H3","NEUXVMIFJISXDE-UHFFFAOYSA-N" +"1358","CCOCCOCCOCCC(=O)OCC","[R1]CCOC(=O)CCOCCOCCOCC[R2]","234.292","234.146723804","0.34","16","0","5","0","11","53.99","C11H22O5","InChI=1S/C11H22O5/c1-3-13-7-8-15-10-9-14-6-5-11(12)16-4-2/h3-10H2,1-2H3","GIGZJKHYTPJUQZ-UHFFFAOYSA-N" +"1359","CCOC(=O)CCOCCOCCN1C=C(C)N=N1","[R1]CCOC(=O)CCOCCOCCN1C=C(N=N1)C[R2]","271.317","271.153206152","-0.08","19","1","7","0","10","75.47","C12H21N3O4","InChI=1S/C12H21N3O4/c1-3-19-12(16)4-6-17-8-9-18-7-5-15-10-11(2)13-14-15/h10H,3-9H2,1-2H3","RFQQJBQYWAAJMX-UHFFFAOYSA-N" +"1360","CCC(=O)NCCCNC(=O)CO","[R1]CCC(=O)NCCCNC(=O)CO[R2]","188.227","188.116092372","-0.97","13","0","3","3","6","78.43","C8H16N2O3","InChI=1S/C8H16N2O3/c1-2-7(12)9-4-3-5-10-8(13)6-11/h11H,2-6H2,1H3,(H,9,12)(H,10,13)","OSSHLTSEGGEHKW-UHFFFAOYSA-N" +"1361","CCNC(=O)CN1CCN(C(=O)CC)CC1","[R1]CCC(=O)N1CCN(CC1)CC(=O)NCC[R2]","227.308","227.163376912","-0.28","16","1","3","1","4","52.65","C11H21N3O2","InChI=1S/C11H21N3O2/c1-3-11(16)14-7-5-13(6-8-14)9-10(15)12-4-2/h3-9H2,1-2H3,(H,12,15)","SRZTVEJUVRLDMT-UHFFFAOYSA-N" +"1362","CCCNC(=O)CN1CCN(C(=O)CC)CC1","[R1]CCC(=O)N1CCN(CC1)CC(=O)NCCC[R2]","241.335","241.179026976","0.24","17","1","3","1","5","52.65","C12H23N3O2","InChI=1S/C12H23N3O2/c1-3-5-13-11(16)10-14-6-8-15(9-7-14)12(17)4-2/h3-10H2,1-2H3,(H,13,16)","CUFSAHXHVOBRLD-UHFFFAOYSA-N" +"1363","CCCCNC(=O)CN1CCN(C(=O)CC)CC1","[R1]CCC(=O)N1CCN(CC1)CC(=O)NCCCC[R2]","255.362","255.19467704","0.6","18","1","3","1","6","52.65","C13H25N3O2","InChI=1S/C13H25N3O2/c1-3-5-6-14-12(17)11-15-7-9-16(10-8-15)13(18)4-2/h3-11H2,1-2H3,(H,14,17)","IFTVNXJIVVACKK-UHFFFAOYSA-N" +"1364","CCCCCNC(=O)CN1CCN(C(=O)CC)CC1","[R1]CCC(=O)N1CCN(CC1)CC(=O)NCCCCC[R2]","269.389","269.210327104","1.14","19","1","3","1","7","52.65","C14H27N3O2","InChI=1S/C14H27N3O2/c1-3-5-6-7-15-13(18)12-16-8-10-17(11-9-16)14(19)4-2/h3-12H2,1-2H3,(H,15,18)","TWSWIVIVFOINNP-UHFFFAOYSA-N" +"1365","CCCCCCNC(=O)CN1CCN(C(=O)CC)CC1","[R1]CCC(=O)N1CCN(CC1)CC(=O)NCCCCCC[R2]","283.416","283.225977168","1.69","20","1","3","1","8","52.65","C15H29N3O2","InChI=1S/C15H29N3O2/c1-3-5-6-7-8-16-14(19)13-17-9-11-18(12-10-17)15(20)4-2/h3-13H2,1-2H3,(H,16,19)","VQOHSFMKSZLSBF-UHFFFAOYSA-N" +"1366","CCNC(=O)CN1CCN(C=O)CC1","[R1]C(=O)N1CCN(CC1)CC(=O)NCC[R2]","199.254","199.132076784","-0.19","14","1","3","1","4","52.65","C9H17N3O2","InChI=1S/C9H17N3O2/c1-2-10-9(14)7-11-3-5-12(8-13)6-4-11/h8H,2-7H2,1H3,(H,10,14)","MRDDDOHPMGBAKP-UHFFFAOYSA-N" +"1367","CCCNC(=O)CN1CCN(C=O)CC1","[R1]C(=O)N1CCN(CC1)CC(=O)NCCC[R2]","213.281","213.147726848","0.33","15","1","3","1","5","52.65","C10H19N3O2","InChI=1S/C10H19N3O2/c1-2-3-11-10(15)8-12-4-6-13(9-14)7-5-12/h9H,2-8H2,1H3,(H,11,15)","OYDRQDTUVBCXGU-UHFFFAOYSA-N" +"1368","CCCCNC(=O)CN1CCN(C=O)CC1","[R1]C(=O)N1CCN(CC1)CC(=O)NCCCC[R2]","227.308","227.163376912","0.69","16","1","3","1","6","52.65","C11H21N3O2","InChI=1S/C11H21N3O2/c1-2-3-4-12-11(16)9-13-5-7-14(10-15)8-6-13/h10H,2-9H2,1H3,(H,12,16)","MCDMDFYFFJAMNL-UHFFFAOYSA-N" +"1369","CCCCCCNC(=O)CN1CCN(C=O)CC1","[R1]C(=O)N1CCN(CC1)CC(=O)NCCCCCC[R2]","255.362","255.19467704","1.77","18","1","3","1","8","52.65","C13H25N3O2","InChI=1S/C13H25N3O2/c1-2-3-4-5-6-14-13(18)11-15-7-9-16(12-17)10-8-15/h12H,2-11H2,1H3,(H,14,18)","MZFOPYLWTWBREP-UHFFFAOYSA-N" +"1370","CCOCCOCCOCCOCCOCCNC(=O)CO","[R1]CCOCCOCCOCCOCCOCCNC(=O)CO[R2]","323.386","323.194402268","-1.48","22","0","7","2","17","95.48","C14H29NO7","InChI=1S/C14H29NO7/c1-2-18-5-6-20-9-10-22-12-11-21-8-7-19-4-3-15-14(17)13-16/h16H,2-13H2,1H3,(H,15,17)","ZOIPHKGRPFMQPO-UHFFFAOYSA-N" +"1371","O=C(CO)NCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCNC(=O)CO[R2]","339.385","339.189316888","-2.53","23","0","8","3","18","115.71","C14H29NO8","InChI=1S/C14H29NO8/c16-2-4-20-6-8-22-10-12-23-11-9-21-7-5-19-3-1-15-14(18)13-17/h16-17H,1-13H2,(H,15,18)","XYMRJXHYEQNOFC-UHFFFAOYSA-N" +"1372","O=C(CO)NCCOCCOCCOCCO","[R1]OCCOCCOCCOCCNC(=O)CO[R2]","251.279","251.136887392","-2.24","17","0","6","3","12","97.25","C10H21NO6","InChI=1S/C10H21NO6/c12-2-4-16-6-8-17-7-5-15-3-1-11-10(14)9-13/h12-13H,1-9H2,(H,11,14)","KTEPUFXRYIUHJS-UHFFFAOYSA-N" +"1373","O=C(CO)NCCOCCOCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CO[R2]","427.491","427.241746384","-2.83","29","0","10","3","24","134.17","C18H37NO10","InChI=1S/C18H37NO10/c20-2-4-24-6-8-26-10-12-28-14-16-29-15-13-27-11-9-25-7-5-23-3-1-19-18(22)17-21/h20-21H,1-17H2,(H,19,22)","VZCVWIZNPTUXCT-UHFFFAOYSA-N" +"1374","CCCCCNC(=O)CCC","[R1]CCCC(=O)NCCCCC[R2]","157.257","157.146664228","2.16","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-6-8-10-9(11)7-4-2/h3-8H2,1-2H3,(H,10,11)","FXLPZZFKRQDGQW-UHFFFAOYSA-N" +"1375","CCCCCCCNC(=O)CCC","[R1]CCCC(=O)NCCCCCCC[R2]","185.311","185.177964356","3.24","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-6-7-8-10-12-11(13)9-4-2/h3-10H2,1-2H3,(H,12,13)","YOLMTRNOCFHKRO-UHFFFAOYSA-N" +"1376","CCCCCCCCCCNC(=O)CCC","[R1]CCCC(=O)NCCCCCCCCCC[R2]","227.392","227.224914548","5.95","16","0","1","1","11","29.1","C14H29NO","InChI=1S/C14H29NO/c1-3-5-6-7-8-9-10-11-13-15-14(16)12-4-2/h3-13H2,1-2H3,(H,15,16)","VNLRYCURXUALAI-UHFFFAOYSA-N" +"1377","CCCC(=O)NCCOCCOCCOC","[R1]CCCC(=O)NCCOCCOCCOC[R2]","233.308","233.162708216","0.83","16","0","4","1","11","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-3-4-11(13)12-5-6-15-9-10-16-8-7-14-2/h3-10H2,1-2H3,(H,12,13)","WBJAFLKMPRTDDN-UHFFFAOYSA-N" +"1378","CCCC(=O)NCCOCCOCCOCCOCC","[R1]CCCC(=O)NCCOCCOCCOCCOCC[R2]","291.388","291.204573028","0.14","20","0","5","1","15","66.02","C14H29NO5","InChI=1S/C14H29NO5/c1-3-5-14(16)15-6-7-18-10-11-20-13-12-19-9-8-17-4-2/h3-13H2,1-2H3,(H,15,16)","DEHRARVEJUORRX-UHFFFAOYSA-N" +"1379","CCCC(=O)NCC","[R1]CCCC(=O)NCC[R2]","115.176","115.099714036","0.73","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-5-6(8)7-4-2/h3-5H2,1-2H3,(H,7,8)","DHCJWWQFOMHARO-UHFFFAOYSA-N" +"1380","CCCCCCNC(=O)CCC","[R1]CCCC(=O)NCCCCCC[R2]","171.284","171.162314292","3.79","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-5-6-7-9-11-10(12)8-4-2/h3-9H2,1-2H3,(H,11,12)","YRVDTEDFGDNSLD-UHFFFAOYSA-N" +"1381","CCCC(=O)NCCOCC","[R1]CCCC(=O)NCCOCC[R2]","159.229","159.125928784","0.59","11","0","2","1","6","38.33","C8H17NO2","InChI=1S/C8H17NO2/c1-3-5-8(10)9-6-7-11-4-2/h3-7H2,1-2H3,(H,9,10)","NAKSGVVPVYKZGU-UHFFFAOYSA-N" +"1382","CCCC(=O)NCCOCCOCC","[R1]CCCC(=O)NCCOCCOCC[R2]","203.282","203.152143532","0.44","14","0","3","1","9","47.56","C10H21NO3","InChI=1S/C10H21NO3/c1-3-5-10(12)11-6-7-14-9-8-13-4-2/h3-9H2,1-2H3,(H,11,12)","SECINYUPTGCFHD-UHFFFAOYSA-N" +"1383","CCCC(=O)NCCOCCOCCOCC","[R1]CCCC(=O)NCCOCCOCCOCC[R2]","247.335","247.17835828","0.29","17","0","4","1","12","56.79","C12H25NO4","InChI=1S/C12H25NO4/c1-3-5-12(14)13-6-7-16-10-11-17-9-8-15-4-2/h3-11H2,1-2H3,(H,13,14)","JLIHKFKVFRAADO-UHFFFAOYSA-N" +"1384","CCCC(=O)NCCOCCOCCOCCOCCOCC","[R1]CCCC(=O)NCCOCCOCCOCCOCCOCC[R2]","335.441","335.230787776","0","23","0","6","1","18","75.25","C16H33NO6","InChI=1S/C16H33NO6/c1-3-5-16(18)17-6-7-20-10-11-22-14-15-23-13-12-21-9-8-19-4-2/h3-15H2,1-2H3,(H,17,18)","LJYSEHZXCPUBKT-UHFFFAOYSA-N" +"1385","CCCC(=O)NCCOCCOCC(=O)NCC","[R1]CCCC(=O)NCCOCCOCC(=O)NCC[R2]","260.334","260.173607248","-0.21","18","0","4","2","11","76.66","C12H24N2O4","InChI=1S/C12H24N2O4/c1-3-5-11(15)14-6-7-17-8-9-18-10-12(16)13-4-2/h3-10H2,1-2H3,(H,13,16)(H,14,15)","GGKLREPRWHOMCM-UHFFFAOYSA-N" +"1386","CCCC(=O)NCCOCCOCCOCC(=O)NCC","[R1]CCCC(=O)NCCOCCOCCOCC(=O)NCC[R2]","304.387","304.199821996","-0.36","21","0","5","2","14","85.89","C14H28N2O5","InChI=1S/C14H28N2O5/c1-3-5-13(17)16-6-7-19-8-9-20-10-11-21-12-14(18)15-4-2/h3-12H2,1-2H3,(H,15,18)(H,16,17)","LCJDGSCPJPEWOF-UHFFFAOYSA-N" +"1387","CCCC(=O)NCCCC(=O)NCC","[R1]CCCC(=O)NCCCC(=O)NCC[R2]","200.282","200.15247788","0.34","14","0","2","2","7","58.2","C10H20N2O2","InChI=1S/C10H20N2O2/c1-3-6-9(13)12-8-5-7-10(14)11-4-2/h3-8H2,1-2H3,(H,11,14)(H,12,13)","ONHPFVJSRKSIQT-UHFFFAOYSA-N" +"1388","CCCC(=O)NCCCCCC(=O)NCC","[R1]CCCC(=O)NCCCCCC(=O)NCC[R2]","228.336","228.183778008","1.05","16","0","2","2","9","58.2","C12H24N2O2","InChI=1S/C12H24N2O2/c1-3-8-11(15)14-10-7-5-6-9-12(16)13-4-2/h3-10H2,1-2H3,(H,13,16)(H,14,15)","NEANJGLBAZTWBE-UHFFFAOYSA-N" +"1389","CCCC(=O)NCCCCCCCC(=O)NCC","[R1]CCCC(=O)NCCCCCCCC(=O)NCC[R2]","256.39","256.215078136","2.14","18","0","2","2","11","58.2","C14H28N2O2","InChI=1S/C14H28N2O2/c1-3-10-13(17)16-12-9-7-5-6-8-11-14(18)15-4-2/h3-12H2,1-2H3,(H,15,18)(H,16,17)","ALPLMOPIAJRJMN-UHFFFAOYSA-N" +"1390","CCCC(=O)NCCCCCCCCCCC(=O)NCC","[R1]CCCC(=O)NCCCCCCCCCCC(=O)NCC[R2]","298.471","298.262028328","3.76","21","0","2","2","14","58.2","C17H34N2O2","InChI=1S/C17H34N2O2/c1-3-13-16(20)19-15-12-10-8-6-5-7-9-11-14-17(21)18-4-2/h3-15H2,1-2H3,(H,18,21)(H,19,20)","LNDPEAHQPJDKCQ-UHFFFAOYSA-N" +"1391","CO","[R1]OC[R2]","32.042","32.026214748","-0.46","2","0","1","1","0","20.23","CH4O","InChI=1S/CH4O/c1-2/h2H,1H3","OKKJLVBELUTLKV-UHFFFAOYSA-N" +"1392","CCCCCO","[R1]OCCCCC[R2]","88.15","88.088815004","1.33","6","0","1","1","3","20.23","C5H12O","InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3","AMQJEAYHLZJPGS-UHFFFAOYSA-N" +"1393","CCCCCCO","[R1]OCCCCCC[R2]","102.177","102.104465068","1.88","7","0","1","1","4","20.23","C6H14O","InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3","ZSIAUFGUXNUGDI-UHFFFAOYSA-N" +"1394","CCCCCCCCO","[R1]OCCCCCCCC[R2]","130.231","130.135765196","2.96","9","0","1","1","6","20.23","C8H18O","InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","KBPLFHHGFOOTCA-UHFFFAOYSA-N" +"1395","CCOCCN","[R1]CCOCCN[R2]","89.138","89.084063972","-0.5","6","0","2","1","3","35.25","C4H11NO","InChI=1S/C4H11NO/c1-2-6-4-3-5/h2-5H2,1H3","BPGIOCZAQDIBPI-UHFFFAOYSA-N" +"1396","CC1CCN(C(=O)C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCC(CC2)C[R2]","203.285","203.131014164","2.66","15","2","1","0","1","20.31","C13H17NO","InChI=1S/C13H17NO/c1-11-7-9-14(10-8-11)13(15)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3","BAXKIBHBAJDALN-UHFFFAOYSA-N" +"1397","O=C(C1=CC=CC=C1)N1CCCCC1","[R1]C1=CC=C(C=C1)C(=O)N2CCC(CC2)[R2]","189.258","189.1153641","2.23","14","2","1","0","1","20.31","C12H15NO","InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2","YXTROGRGRSPWKL-UHFFFAOYSA-N" +"1398","COC1(C)CCN(C(=O)C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCC(CC2)(C[R2])OC","233.311","233.141578848","1.97","17","2","2","0","2","29.54","C14H19NO2","InChI=1S/C14H19NO2/c1-14(17-2)8-10-15(11-9-14)13(16)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3","PJIXIWPBOKHEIU-UHFFFAOYSA-N" +"1399","O=C(C1=CC=CC=C1)N1CCN(C2CNC2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCN(CC2)C3CN(C3)[R2]","245.326","245.152812228","0.6","18","3","3","1","2","35.58","C14H19N3O","InChI=1S/C14H19N3O/c18-14(12-4-2-1-3-5-12)17-8-6-16(7-9-17)13-10-15-11-13/h1-5,13,15H,6-11H2","ZSEFVQKPWKNJBQ-UHFFFAOYSA-N" +"1400","CC1CN(C(=O)C2=CC=CC=C2)C1","[R1]C1=CC=C(C=C1)C(=O)N2CC(C2)C[R2]","175.231","175.099714036","1.95","13","2","1","0","1","20.31","C11H13NO","InChI=1S/C11H13NO/c1-9-7-12(8-9)11(13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3","NOIZETYWJKQPPY-UHFFFAOYSA-N" +"1401","CC1(F)CCN(C(=O)C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCC(CC2)(C[R2])F","221.275","221.121592352","2.47","16","2","1","0","1","20.31","C13H16FNO","InChI=1S/C13H16FNO/c1-13(14)7-9-15(10-8-13)12(16)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3","VTHDBTTWVXHZGE-UHFFFAOYSA-N" +"1402","O=C(C1=CC=CC=C1)N1CCC2(CCC2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCC3(CC2)CC(C3)[R2]","229.323","229.146664228","3.38","17","3","1","0","1","20.31","C15H19NO","InChI=1S/C15H19NO/c17-14(13-5-2-1-3-6-13)16-11-9-15(10-12-16)7-4-8-15/h1-3,5-6H,4,7-12H2","VWGRLSZGKYIAGN-UHFFFAOYSA-N" +"1403","O=CCN1CCN(C(=O)C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCN(CC2)CC(=O)[R2]","232.283","232.121177752","0.72","17","2","3","0","3","40.62","C13H16N2O2","InChI=1S/C13H16N2O2/c16-11-10-14-6-8-15(9-7-14)13(17)12-4-2-1-3-5-12/h1-5,11H,6-10H2","MEZLQZFZBNAALS-UHFFFAOYSA-N" +"1404","CC(=O)N1CCN(C(=O)C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)C[R2]","232.283","232.121177752","0.65","17","2","2","0","1","40.62","C13H16N2O2","InChI=1S/C13H16N2O2/c1-11(16)14-7-9-15(10-8-14)13(17)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3","MWAMAMKEZQPIGU-UHFFFAOYSA-N" +"1405","COC=O","[R1]C(=O)OC[R2]","60.052","60.021129368","0.13","4","0","2","0","1","26.3","C2H4O2","InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3","TZIHFWKZFHZASV-UHFFFAOYSA-N" +"1406","CCCCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCCC[R2]","206.289","206.141913196","2.31","15","1","2","2","5","55.12","C12H18N2O","InChI=1S/C12H18N2O/c1-2-3-4-9-14-12(15)10-5-7-11(13)8-6-10/h5-8H,2-4,9,13H2,1H3,(H,14,15)","XZGYRURAYYNRPY-UHFFFAOYSA-N" +"1407","CCCCCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCCCC[R2]","220.316","220.15756326","2.85","16","1","2","2","6","55.12","C13H20N2O","InChI=1S/C13H20N2O/c1-2-3-4-5-10-15-13(16)11-6-8-12(14)9-7-11/h6-9H,2-5,10,14H2,1H3,(H,15,16)","NTMJAKAWNQAJKX-UHFFFAOYSA-N" +"1408","CCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCC[R2]","178.235","178.110613068","1.41","13","1","2","2","3","55.12","C10H14N2O","InChI=1S/C10H14N2O/c1-2-7-12-10(13)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3,(H,12,13)","MPSUFQMXTCIJCF-UHFFFAOYSA-N" +"1409","CCOCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCOCC[R2]","208.261","208.121177752","0.74","15","1","3","2","5","64.35","C11H16N2O2","InChI=1S/C11H16N2O2/c1-2-15-8-7-13-11(14)9-3-5-10(12)6-4-9/h3-6H,2,7-8,12H2,1H3,(H,13,14)","DOEHGLWMHRPDAL-UHFFFAOYSA-N" +"1410","CCOCCOCCOCCOCCOCCOCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCOCCOCCOCCOCCOCCOCC[R2]","428.526","428.252251492","0","30","1","8","2","20","110.5","C21H36N2O7","InChI=1S/C21H36N2O7/c1-2-25-9-10-27-13-14-29-17-18-30-16-15-28-12-11-26-8-7-23-21(24)19-3-5-20(22)6-4-19/h3-6H,2,7-18,22H2,1H3,(H,23,24)","AKUGDIIDKUYRBP-UHFFFAOYSA-N" +"1411","CCOCCOCCOCCOCCOCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCOCCOCCOCCOCCOCC[R2]","384.473","384.226036744","0.15","27","1","7","2","17","101.27","C19H32N2O6","InChI=1S/C19H32N2O6/c1-2-23-9-10-25-13-14-27-16-15-26-12-11-24-8-7-21-19(22)17-3-5-18(20)6-4-17/h3-6H,2,7-16,20H2,1H3,(H,21,22)","DVJVZEFBZPXMTC-UHFFFAOYSA-N" +"1412","CCOCCOCCOCCOCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCOCCOCCOCCOCC[R2]","340.42","340.199821996","0.29","24","1","6","2","14","92.04","C17H28N2O5","InChI=1S/C17H28N2O5/c1-2-21-9-10-23-13-14-24-12-11-22-8-7-19-17(20)15-3-5-16(18)6-4-15/h3-6H,2,7-14,18H2,1H3,(H,19,20)","KQXSZJALLQBVCP-UHFFFAOYSA-N" +"1413","CCOCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCOCC[R2]","273.333","273.168856216","-0.6","19","1","7","0","13","67.63","C12H23N3O4","InChI=1S/C12H23N3O4/c1-2-16-7-8-18-11-12-19-10-9-17-6-5-15-4-3-13-14-15/h3-4H,2,5-12H2,1H3","YSBJUMJCIPHJQN-UHFFFAOYSA-N" +"1414","CCOCCOCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","317.386","317.195070964","-0.75","22","1","8","0","16","76.86","C14H27N3O5","InChI=1S/C14H27N3O5/c1-2-18-7-8-20-11-12-22-14-13-21-10-9-19-6-5-17-4-3-15-16-17/h3-4H,2,5-14H2,1H3","AQWICMYNYLPYPZ-UHFFFAOYSA-N" +"1415","CCOCCOCCOCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCOCCOCCOCC[R2]","361.439","361.221285712","-0.9","25","1","9","0","19","86.09","C16H31N3O6","InChI=1S/C16H31N3O6/c1-2-20-7-8-22-11-12-24-15-16-25-14-13-23-10-9-21-6-5-19-4-3-17-18-19/h3-4H,2,5-16H2,1H3","DJLFAIRTIVCMLW-UHFFFAOYSA-N" +"1416","CCC1=CC=C(N2CCNCC2)C=C1","[R1]CCC1=CC=C(C=C1)N2CCN(CC2)[R2]","190.29","190.146998576","2.19","14","2","2","1","2","15.27","C12H18N2","InChI=1S/C12H18N2/c1-2-11-3-5-12(6-4-11)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3","GLJGLGNGUCOPBJ-UHFFFAOYSA-N" +"1417","CCCC1=CC=C(NC(C)=O)C=C1","[R1]CCCC1=CC=C(C=C1)NC(=O)C[R2]","177.247","177.1153641","2.44","13","1","1","1","3","29.1","C11H15NO","InChI=1S/C11H15NO/c1-3-4-10-5-7-11(8-6-10)12-9(2)13/h5-8H,3-4H2,1-2H3,(H,12,13)","HQQXWLXWAUYDAW-UHFFFAOYSA-N" +"1418","CCN1CCN(C(C)=O)CC1","[R1]CCN1CCN(CC1)C(=O)C[R2]","156.229","156.126263132","-0.1","11","1","2","0","1","23.55","C8H16N2O","InChI=1S/C8H16N2O/c1-3-9-4-6-10(7-5-9)8(2)11/h3-7H2,1-2H3","VUHRYOBNDRCGBH-UHFFFAOYSA-N" +"1419","CCN(C)CC1CCNCC1","[R1]CCN(C)CC1CCN(CC1)[R2]","156.273","156.16264864","0.95","11","1","2","1","3","15.27","C9H20N2","InChI=1S/C9H20N2/c1-3-11(2)8-9-4-6-10-7-5-9/h9-10H,3-8H2,1-2H3","IKPGXZXKSMHPCC-UHFFFAOYSA-N" +"1420","CCC1CCC(N2CCNCC2)CC1","[R1]CCC1CCC(CC1)N2CCN(CC2)[R2]","196.338","196.193948768","2.21","14","2","2","1","2","15.27","C12H24N2","InChI=1S/C12H24N2/c1-2-11-3-5-12(6-4-11)14-9-7-13-8-10-14/h11-13H,2-10H2,1H3","PFJGLJBUBRSAPF-UHFFFAOYSA-N" +"1421","CCCN1CCN(C(C)=O)CC1","[R1]CCCN1CCN(CC1)C(=O)C[R2]","170.256","170.141913196","0.43","12","1","2","0","2","23.55","C9H18N2O","InChI=1S/C9H18N2O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h3-8H2,1-2H3","KOOLYPVFWPPNBC-UHFFFAOYSA-N" +"1422","CN(CC1CCN(C=O)CC1)C1CCC1","[R1]C1CC(C1)N(C)CC2CCN(CC2)C(=O)[R2]","210.321","210.173213324","1.98","15","2","2","0","4","23.55","C12H22N2O","InChI=1S/C12H22N2O/c1-13(12-3-2-4-12)9-11-5-7-14(10-15)8-6-11/h10-12H,2-9H2,1H3","BVSQEYLFDFOLAM-UHFFFAOYSA-N" +"1423","CCN1CCC(OC2CCN(C=O)CC2)CC1","[R1]CCN1CCC(CC1)OC2CCN(CC2)C(=O)[R2]","240.347","240.183778008","1.65","17","2","3","0","4","32.78","C13H24N2O2","InChI=1S/C13H24N2O2/c1-2-14-7-3-12(4-8-14)17-13-5-9-15(11-16)10-6-13/h11-13H,2-10H2,1H3","XDUIHWJENUQZCI-UHFFFAOYSA-N" +"1424","O=CN1CCC(CN2CCCCC2)CC1","[R1]C1CCN(CC1)CC2CCN(CC2)C(=O)[R2]","210.321","210.173213324","1.91","15","2","2","0","3","23.55","C12H22N2O","InChI=1S/C12H22N2O/c15-11-14-8-4-12(5-9-14)10-13-6-2-1-3-7-13/h11-12H,1-10H2","MWTOGDGIHDTTCR-UHFFFAOYSA-N" +"1425","O=CN1CCC(CN2CCC(O)CC2)CC1","[R1]OC1CCN(CC1)CC2CCN(CC2)C(=O)[R2]","226.32","226.168127944","0.93","16","2","3","1","3","43.78","C12H22N2O2","InChI=1S/C12H22N2O2/c15-10-14-5-1-11(2-6-14)9-13-7-3-12(16)4-8-13/h10-12,16H,1-9H2","HTKXTPZEWSDSSD-UHFFFAOYSA-N" +"1426","O=CN1CCC(CN2CCC[C@@H](F)C2)CC1","[R1][C@H]1CCN(C[C@@H]1F)CC2CCN(CC2)C(=O)[R2]","228.311","228.163791512","1.96","16","2","2","0","3","23.55","C12H21FN2O","InChI=1S/C12H21FN2O/c13-12-2-1-5-15(9-12)8-11-3-6-14(10-16)7-4-11/h10-12H,1-9H2/t12-/m1/s1","IHTUCUSBLOMNCV-GFCCVEGCSA-N" +"1427","O=C(C1CCNCC1)N1CCN(CC2=CC=CC=C2)CC1","[R1]C1=CC(=CC=C1)CN2CCN(CC2)C(=O)C3CCN(CC3)[R2]","287.407","287.19976242","1.06","21","3","3","1","3","35.58","C17H25N3O","InChI=1S/C17H25N3O/c21-17(16-6-8-18-9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-5,16,18H,6-14H2","NGOVHDBEXKOVET-UHFFFAOYSA-N" +"1428","C1=CC=C(OCCN2CCN(CC3CCNCC3)CC2)C=C1","[R1]C1=CC(=CC=C1)OCCN2CCN(CC2)CC3CCN(CC3)[R2]","303.45","303.231062548","2.06","22","3","4","1","6","27.74","C18H29N3O","InChI=1S/C18H29N3O/c1-2-4-18(5-3-1)22-15-14-20-10-12-21(13-11-20)16-17-6-8-19-9-7-17/h1-5,17,19H,6-16H2","HEOVKYPLWNOAHQ-UHFFFAOYSA-N" +"1429","C1=CC=C(OCCN2CCN(CCCC3CCNCC3)CC2)C=C1","[R1]C1=CC(=CC=C1)OCCN2CCN(CC2)CCCC3CCN(CC3)[R2]","331.504","331.262362676","2.77","24","3","4","1","8","27.74","C20H33N3O","InChI=1S/C20H33N3O/c1-2-6-20(7-3-1)24-18-17-23-15-13-22(14-16-23)12-4-5-19-8-10-21-11-9-19/h1-3,6-7,19,21H,4-5,8-18H2","VGYFMQJHLURJMM-UHFFFAOYSA-N" +"1430","CN1CCN(C(=O)CN2CCCCC2)CC1","[R1]CN1CCN(CC1)C(=O)CN2CCC(CC2)[R2]","225.336","225.184112356","0.45","16","2","3","0","2","26.79","C12H23N3O","InChI=1S/C12H23N3O/c1-13-7-9-15(10-8-13)12(16)11-14-5-3-2-4-6-14/h2-11H2,1H3","WTRFOKVBFWTENW-UHFFFAOYSA-N" +"1431","O=CN1CCC(C(=O)N2CCNCC2)CC1","[R1]C(=O)N1CCC(CC1)C(=O)N2CCN(CC2)[R2]","225.292","225.147726848","-0.42","16","2","3","1","2","52.65","C11H19N3O2","InChI=1S/C11H19N3O2/c15-9-13-5-1-10(2-6-13)11(16)14-7-3-12-4-8-14/h9-10,12H,1-8H2","SEPDEZFALIXPAK-UHFFFAOYSA-N" +"1432","CCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC[R2]","156.229","156.126263132","-0.1","11","1","2","1","2","32.34","C8H16N2O","InChI=1S/C8H16N2O/c1-2-3-8(11)10-6-4-9-5-7-10/h9H,2-7H2,1H3","OGQQJMSDOICEAR-UHFFFAOYSA-N" +"1433","O=C(C1CCC1)N1CCNCC1","[R1]N1CCN(CC1)C(=O)[C@H]2C[C@@H](C2)[R2]","168.24","168.126263132","0.07","12","2","2","1","1","32.34","C9H16N2O","InChI=1S/C9H16N2O/c12-9(8-2-1-3-8)11-6-4-10-5-7-11/h8,10H,1-7H2","FKHMNODTEFBVPC-UHFFFAOYSA-N" +"1434","O=C(CCCO)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCO[R2]","172.228","172.121177752","-1.33","12","1","3","2","3","52.57","C8H16N2O2","InChI=1S/C8H16N2O2/c11-7-1-2-8(12)10-5-3-9-4-6-10/h9,11H,1-7H2","JHEUDLTVPYXXSZ-UHFFFAOYSA-N" +"1435","O=CCCCCCC=O","[R1]C(=O)CCCCCC(=O)[R2]","128.171","128.083729624","0.35","9","0","2","0","6","34.14","C7H12O2","InChI=1S/C7H12O2/c8-6-4-2-1-3-5-7-9/h6-7H,1-5H2","OOLBRPUFHUSCOS-UHFFFAOYSA-N" +"1436","O=CCCCCCCCC=O","[R1]C(=O)CCCCCCCC(=O)[R2]","156.225","156.115029752","1.43","11","0","2","0","8","34.14","C9H16O2","InChI=1S/C9H16O2/c10-8-6-4-2-1-3-5-7-9-11/h8-9H,1-7H2","LEMKWEBKVMWZDU-UHFFFAOYSA-N" +"1437","O=CCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCC(=O)[R2]","184.279","184.14632988","2.52","13","0","2","0","10","34.14","C11H20O2","InChI=1S/C11H20O2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h10-11H,1-9H2","SQWWBKIIYGLKHE-UHFFFAOYSA-N" +"1438","O=CCCCCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCCCCC(=O)[R2]","254.414","254.2245802","5.22","18","0","2","0","15","34.14","C16H30O2","InChI=1S/C16H30O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h15-16H,1-14H2","SUERZLMUVNQECE-UHFFFAOYSA-N" +"1439","O=CCOCCOCC=O","[R1]C(=O)COCCOCC(=O)[R2]","146.142","146.0579088","-1.01","10","0","4","0","7","52.6","C6H10O4","InChI=1S/C6H10O4/c7-1-3-9-5-6-10-4-2-8/h1-2H,3-6H2","WMXAIPYZCCUWGW-UHFFFAOYSA-N" +"1440","O=CCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCC(=O)[R2]","190.195","190.084123548","-1.16","13","0","5","0","10","61.83","C8H14O5","InChI=1S/C8H14O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h1-2H,3-8H2","QWCKYSJSASSVOR-UHFFFAOYSA-N" +"1441","CC(=O)NCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCNC(=O)C[R2]","276.333","276.168521868","-1.59","19","0","5","2","12","85.89","C12H24N2O5","InChI=1S/C12H24N2O5/c1-11(15)13-3-5-17-7-9-19-10-8-18-6-4-14-12(2)16/h3-10H2,1-2H3,(H,13,15)(H,14,16)","XUECOPFDLIRMMC-UHFFFAOYSA-N" +"1442","CC(=O)NCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCNC(=O)C[R2]","232.28","232.14230712","-1.44","16","0","4","2","9","76.66","C10H20N2O4","InChI=1S/C10H20N2O4/c1-9(13)11-3-5-15-7-8-16-6-4-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)","BFEOXSZBXGCZOJ-UHFFFAOYSA-N" +"1443","CC(=O)NCCOCCNC(C)=O","[R1]CC(=O)NCCOCCNC(=O)C[R2]","188.227","188.116092372","-1.29","13","0","3","2","6","67.43","C8H16N2O3","InChI=1S/C8H16N2O3/c1-7(11)9-3-5-13-6-4-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12)","IJSORYCHINCABL-UHFFFAOYSA-N" +"1444","CCOCCOCCC=O","[R1]CCOCCOCCC(=O)[R2]","146.186","146.094294308","-0.27","10","0","3","0","7","35.53","C7H14O3","InChI=1S/C7H14O3/c1-2-9-6-7-10-5-3-4-8/h4H,2-3,5-7H2,1H3","HMJYMPSQSRSWMR-UHFFFAOYSA-N" +"1445","CCOCCC=O","[R1]CCOCCC(=O)[R2]","102.133","102.06807956","-0.12","7","0","2","0","4","26.3","C5H10O2","InChI=1S/C5H10O2/c1-2-7-5-3-4-6/h4H,2-3,5H2,1H3","RKSGQXSDRYHVTM-UHFFFAOYSA-N" +"1446","CCOCCOCCOCCOCCC=O","[R1]CCOCCOCCOCCOCCC(=O)[R2]","234.292","234.146723804","-0.56","16","0","5","0","13","53.99","C11H22O5","InChI=1S/C11H22O5/c1-2-13-6-7-15-10-11-16-9-8-14-5-3-4-12/h4H,2-3,5-11H2,1H3","QNYDWCLUZIEJKP-UHFFFAOYSA-N" +"1447","CCOCCOCCOCCOCCOCCC=O","[R1]CCOCCOCCOCCOCCOCCC(=O)[R2]","278.345","278.172938552","-0.71","19","0","6","0","16","63.22","C13H26O6","InChI=1S/C13H26O6/c1-2-15-6-7-17-10-11-19-13-12-18-9-8-16-5-3-4-14/h4H,2-3,5-13H2,1H3","XYLCAEDVEIYMPO-UHFFFAOYSA-N" +"1448","CCOCCOCCOCCOCCOCCOCCC=O","[R1]CCOCCOCCOCCOCCOCCOCCC(=O)[R2]","322.398","322.1991533","-0.86","22","0","7","0","19","72.45","C15H30O7","InChI=1S/C15H30O7/c1-2-17-6-7-19-10-11-21-14-15-22-13-12-20-9-8-18-5-3-4-16/h4H,2-3,5-15H2,1H3","YAMDEEMOVZPPRF-UHFFFAOYSA-N" +"1449","CCCCCCCCC=O","[R1]CCCCCCCCC(=O)[R2]","142.242","142.135765196","3.26","10","0","1","0","7","17.07","C9H18O","InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3","GYHFUZHODSMOHU-UHFFFAOYSA-N" +"1450","CCCCCCCCCCC=O","[R1]CCCCCCCCCCC(=O)[R2]","170.296","170.167065324","4.34","12","0","1","0","9","17.07","C11H22O","InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3","KMPQYAYAQWNLME-UHFFFAOYSA-N" +"1451","CCCCCCCCCCCCC=O","[R1]CCCCCCCCCCCCC(=O)[R2]","198.35","198.198365452","5.43","14","0","1","0","11","17.07","C13H26O","InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3","BGEHHAVMRVXCGR-UHFFFAOYSA-N" +"1452","CCCCCCCCCCCCCCC=O","[R1]CCCCCCCCCCCCCCC(=O)[R2]","226.404","226.22966558","6.51","16","0","1","0","13","17.07","C15H30O","InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3","XGQJZNCFDLXSIJ-UHFFFAOYSA-N" +"1453","CCCOCCOCCOCCCN","[R1]NCCCOCCOCCOCCC[R2]","205.298","205.167793596","0.09","14","0","4","1","11","53.71","C10H23NO3","InChI=1S/C10H23NO3/c1-2-5-12-7-9-14-10-8-13-6-3-4-11/h2-11H2,1H3","SLYZGQVSYAQHRW-UHFFFAOYSA-N" +"1454","CCCCCCCN1CCCCC1","[R1]CCCCCCCN1CCC(CC1)[R2]","183.339","183.1986998","3.98","13","1","1","0","6","3.24","C12H25N","InChI=1S/C12H25N/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-12H2,1H3","PBCPROXTVFVOBC-UHFFFAOYSA-N" +"1455","CNC(=O)COCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCC(=O)NC[R2]","262.306","262.152871804","-1.56","18","0","5","2","11","85.89","C11H22N2O5","InChI=1S/C11H22N2O5/c1-10(14)13-3-4-16-5-6-17-7-8-18-9-11(15)12-2/h3-9H2,1-2H3,(H,12,15)(H,13,14)","DRSVIOAYQQTWLX-UHFFFAOYSA-N" +"1456","CCOCCOCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCOCCOCC[R2]","210.273","210.125594436","1.96","15","1","3","0","8","27.69","C12H18O3","InChI=1S/C12H18O3/c1-2-13-8-9-14-10-11-15-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3","VOLUQLBPFZVGEH-UHFFFAOYSA-N" +"1457","CCOCCOCCOCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCOCCOCCOCC[R2]","254.326","254.151809184","1.82","18","1","4","0","11","36.92","C14H22O4","InChI=1S/C14H22O4/c1-2-15-8-9-16-10-11-17-12-13-18-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3","BRZGDLWUKLYQCD-UHFFFAOYSA-N" +"1458","CCCCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCCCC[R2]","178.275","178.135765196","4.23","13","1","1","0","6","9.23","C12H18O","InChI=1S/C12H18O/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3","KNRQFACTBMDELK-UHFFFAOYSA-N" +"1459","CCCCCCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCCCCCC[R2]","206.329","206.167065324","5.31","15","1","1","0","8","9.23","C14H22O","InChI=1S/C14H22O/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3","ZPIRTVJRHUMMOI-UHFFFAOYSA-N" +"1460","CCCCCCCCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCCCCCCCC[R2]","234.383","234.198365452","6.39","17","1","1","0","10","9.23","C16H26O","InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-12-15-17-16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3","QECQLMGRLZYSEW-UHFFFAOYSA-N" +"1461","CCOCCOCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)COCCOCC[R2]","215.293","215.152143532","0.67","15","1","3","0","6","38.77","C11H21NO3","InChI=1S/C11H21NO3/c1-2-14-8-9-15-10-11(13)12-6-4-3-5-7-12/h2-10H2,1H3","VUOATZLRASIWQA-UHFFFAOYSA-N" +"1462","CCOCCOCCOCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)COCCOCCOCC[R2]","259.346","259.17835828","0.52","18","1","4","0","9","48","C13H25NO4","InChI=1S/C13H25NO4/c1-2-16-8-9-17-10-11-18-12-13(15)14-6-4-3-5-7-14/h2-12H2,1H3","BVRFRZCEBLTYBP-UHFFFAOYSA-N" +"1463","CCCCCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)CCCCC[R2]","183.295","183.162314292","2.48","13","1","1","0","4","20.31","C11H21NO","InChI=1S/C11H21NO/c1-2-3-5-8-11(13)12-9-6-4-7-10-12/h2-10H2,1H3","WQQIRPPFBDVVLP-UHFFFAOYSA-N" +"1464","CCCCCCCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)CCCCCCC[R2]","211.349","211.19361442","3.56","15","1","1","0","6","20.31","C13H25NO","InChI=1S/C13H25NO/c1-2-3-4-5-7-10-13(15)14-11-8-6-9-12-14/h2-12H2,1H3","TVGAYIIEYDXHNK-UHFFFAOYSA-N" +"1465","CCCCCCCCCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)CCCCCCCCC[R2]","239.403","239.224914548","4.65","17","1","1","0","8","20.31","C15H29NO","InChI=1S/C15H29NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-14H2,1H3","PWSPQJILWCTPAW-UHFFFAOYSA-N" +"1466","O=C(C1=CC=C(C#CCOC2=CC=CC=C2)C=C1)N1CCNCC1","[R1]C1=CC=C(C=C1)OCC#CC2=CC=C(C=C2)C(=O)N3CCN(CC3)[R2]","320.392","320.15247788","2.59","24","3","3","1","3","41.57","C20H20N2O2","InChI=1S/C20H20N2O2/c23-20(22-14-12-21-13-15-22)18-10-8-17(9-11-18)5-4-16-24-19-6-2-1-3-7-19/h1-3,6-11,21H,12-16H2","LRRXTKGGUBGJLI-UHFFFAOYSA-N" +"1467","O=C(C1CCNCC1)N1CC[C@@H](OC2=CC=CC=C2)C1","[R1]C1=CC=C(C=C1)O[C@@H]2CCN(C2)C(=O)C3CCN(CC3)[R2]","274.364","274.168127944","1.61","20","3","3","1","3","41.57","C16H22N2O2","InChI=1S/C16H22N2O2/c19-16(13-6-9-17-10-7-13)18-11-8-15(12-18)20-14-4-2-1-3-5-14/h1-5,13,15,17H,6-12H2/t15-/m1/s1","FQJMUWAQAHWFMC-OAHLLOKOSA-N" +"1468","O=C(C1CCNCC1)N1CC[C@H](OC2=CC=CC=C2)C1","[R1]C1=CC=C(C=C1)O[C@H]2CCN(C2)C(=O)C3CCN(CC3)[R2]","274.364","274.168127944","1.61","20","3","3","1","3","41.57","C16H22N2O2","InChI=1S/C16H22N2O2/c19-16(13-6-9-17-10-7-13)18-11-8-15(12-18)20-14-4-2-1-3-5-14/h1-5,13,15,17H,6-12H2/t15-/m0/s1","FQJMUWAQAHWFMC-HNNXBMFYSA-N" +"1469","CCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCC[R2]","243.307","243.158291532","0.07","17","1","6","0","11","58.4","C11H21N3O3","InChI=1S/C11H21N3O3/c1-2-6-15-8-10-17-11-9-16-7-5-14-4-3-12-13-14/h3-4H,2,5-11H2,1H3","XDEMQBZXYDKQNH-UHFFFAOYSA-N" +"1470","CCCCCCCCNC=O","[R1]C(=O)NCCCCCCCC[R2]","157.257","157.146664228","3.56","11","0","1","1","8","29.1","C9H19NO","InChI=1S/C9H19NO/c1-2-3-4-5-6-7-8-10-9-11/h9H,2-8H2,1H3,(H,10,11)","ZBWPKQRQZDZVSF-UHFFFAOYSA-N" +"1471","CCCCCCCCCCCNC=O","[R1]C(=O)NCCCCCCCCCCC[R2]","199.338","199.19361442","5.18","14","0","1","1","11","29.1","C12H25NO","InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-13-12-14/h12H,2-11H2,1H3,(H,13,14)","SIMTXFOEYKYLRD-UHFFFAOYSA-N" +"1472","CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCC[R2]","409.52","409.267567208","-0.66","28","0","8","1","23","93.71","C19H39NO8","InChI=1S/C19H39NO8/c1-3-19(21)20-5-6-23-9-10-25-13-14-27-17-18-28-16-15-26-12-11-24-8-7-22-4-2/h3-18H2,1-2H3,(H,20,21)","ZJSDLLRSPUDBCH-UHFFFAOYSA-N" +"1473","CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","585.732","585.3724262","-1.25","40","0","12","1","35","130.63","C27H55NO12","InChI=1S/C27H55NO12/c1-3-27(29)28-5-6-31-9-10-33-13-14-35-17-18-37-21-22-39-25-26-40-24-23-38-20-19-36-16-15-34-12-11-32-8-7-30-4-2/h3-26H2,1-2H3,(H,28,29)","IDCIBQWHZGOYAP-UHFFFAOYSA-N" +"1474","CCC(=O)NCCOCCOCCO","[R1]CCC(=O)NCCOCCOCCO[R2]","205.254","205.131408088","-0.97","14","0","4","2","9","67.79","C9H19NO4","InChI=1S/C9H19NO4/c1-2-9(12)10-3-5-13-7-8-14-6-4-11/h11H,2-8H2,1H3,(H,10,12)","UABBJPGPIYYHGA-UHFFFAOYSA-N" +"1475","CCC(=O)NCCOCCOCCOCCOCCO","[R1]CCC(=O)NCCOCCOCCOCCOCCO[R2]","293.36","293.183837584","-1.26","20","0","6","2","15","86.25","C13H27NO6","InChI=1S/C13H27NO6/c1-2-13(16)14-3-5-17-7-9-19-11-12-20-10-8-18-6-4-15/h15H,2-12H2,1H3,(H,14,16)","VMGKROGENZQUQD-UHFFFAOYSA-N" +"1476","CCC(=O)NCCCCCO","[R1]CCC(=O)NCCCCCO[R2]","159.229","159.125928784","0.4","11","0","2","2","6","49.33","C8H17NO2","InChI=1S/C8H17NO2/c1-2-8(11)9-6-4-3-5-7-10/h10H,2-7H2,1H3,(H,9,11)","XLDJCWVDWBGJSZ-UHFFFAOYSA-N" +"1477","CCC(=O)NCCCCCCO","[R1]CCC(=O)NCCCCCCO[R2]","173.256","173.141578848","0.76","12","0","2","2","7","49.33","C9H19NO2","InChI=1S/C9H19NO2/c1-2-9(12)10-7-5-3-4-6-8-11/h11H,2-8H2,1H3,(H,10,12)","LXPRXOIXRHBOIR-UHFFFAOYSA-N" +"1478","CCOCCOCCOCCOCCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCCOCCOCCOCCOCC[R2]","365.467","365.24135246","-0.51","25","0","7","1","20","84.48","C17H35NO7","InChI=1S/C17H35NO7/c1-3-17(19)18-5-6-21-9-10-23-13-14-25-16-15-24-12-11-22-8-7-20-4-2/h3-16H2,1-2H3,(H,18,19)","RLBZSWBTZUSAPN-UHFFFAOYSA-N" +"1479","COCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCOC[R2]","251.323","251.1732729","-1.45","17","0","6","1","14","72.17","C11H25NO5","InChI=1S/C11H25NO5/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h2-12H2,1H3","WGQYVGMCDPUCEJ-UHFFFAOYSA-N" +"1480","COCCOCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCOCCOC[R2]","295.376","295.199487648","-1.6","20","0","7","1","17","81.4","C13H29NO6","InChI=1S/C13H29NO6/c1-15-4-5-17-8-9-19-12-13-20-11-10-18-7-6-16-3-2-14/h2-14H2,1H3","JDTWBXXBTWYNAT-UHFFFAOYSA-N" +"1481","NCCOCCOCCOCCOCCOCC=O","[R1]NCCOCCOCCOCCOCCOCC(=O)[R2]","279.333","279.16818752","-1.92","19","0","7","1","16","89.24","C12H25NO6","InChI=1S/C12H25NO6/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h2H,1,3-13H2","PSAYHNKSSDKZJT-UHFFFAOYSA-N" +"1482","CCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCC[R2]","170.256","170.141913196","0.36","12","1","2","0","2","23.55","C9H18N2O","InChI=1S/C9H18N2O/c1-3-4-9(12)11-7-5-10(2)6-8-11/h3-8H2,1-2H3","KZGIXRKCQDHVIX-UHFFFAOYSA-N" +"1483","CCCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCCC[R2]","184.283","184.15756326","0.9","13","1","2","0","3","23.55","C10H20N2O","InChI=1S/C10H20N2O/c1-3-4-5-10(13)12-8-6-11(2)7-9-12/h3-9H2,1-2H3","JDNGEKSTTQZLHP-UHFFFAOYSA-N" +"1484","CCCCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCCCC[R2]","198.31","198.173213324","1.45","14","1","2","0","4","23.55","C11H22N2O","InChI=1S/C11H22N2O/c1-3-4-5-6-11(14)13-9-7-12(2)8-10-13/h3-10H2,1-2H3","TUBDWOUHWWRXLI-UHFFFAOYSA-N" +"1485","CCCCCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCCCCC[R2]","212.337","212.188863388","1.99","15","1","2","0","5","23.55","C12H24N2O","InChI=1S/C12H24N2O/c1-3-4-5-6-7-12(15)14-10-8-13(2)9-11-14/h3-11H2,1-2H3","LIJPNRGJBFZFFR-UHFFFAOYSA-N" +"1486","CCCCCCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCCCCCC[R2]","226.364","226.204513452","2.53","16","1","2","0","6","23.55","C13H26N2O","InChI=1S/C13H26N2O/c1-3-4-5-6-7-8-13(16)15-11-9-14(2)10-12-15/h3-12H2,1-2H3","QXHNMHHWHZVDMC-UHFFFAOYSA-N" +"1487","CCCCCCCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCCCCCCC[R2]","240.391","240.220163516","3.07","17","1","2","0","7","23.55","C14H28N2O","InChI=1S/C14H28N2O/c1-3-4-5-6-7-8-9-14(17)16-12-10-15(2)11-13-16/h3-13H2,1-2H3","FBLSADHLDNQWGN-UHFFFAOYSA-N" +"1488","CCCCCCCCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCCCCCCCC[R2]","254.418","254.23581358","3.61","18","1","2","0","8","23.55","C15H30N2O","InChI=1S/C15H30N2O/c1-3-4-5-6-7-8-9-10-15(18)17-13-11-16(2)12-14-17/h3-14H2,1-2H3","CJDQMVCGMMYXHJ-UHFFFAOYSA-N" +"1489","CCCCCNC=O","[R1]CCCCCNC(=O)[R2]","115.176","115.099714036","1.94","8","0","1","1","5","29.1","C6H13NO","InChI=1S/C6H13NO/c1-2-3-4-5-7-6-8/h6H,2-5H2,1H3,(H,7,8)","UBKOTQBYKQFINX-UHFFFAOYSA-N" +"1490","OCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CO[R2]","108.14","108.057514876","1.04","8","1","1","1","1","20.23","C7H8O","InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","WVDDGKGOMKODPV-UHFFFAOYSA-N" +"1491","CCCOCCOCCOCCCNC(C)=O","[R1]CCCOCCOCCOCCCNC(=O)C[R2]","247.335","247.17835828","0.35","17","0","4","1","12","56.79","C12H25NO4","InChI=1S/C12H25NO4/c1-3-6-15-8-10-17-11-9-16-7-4-5-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","FCOSMYXPOFLRFY-UHFFFAOYSA-N" +"1492","CCNC(=O)CCOCCOCC","[R1]CCNC(=O)CCOCCOCC[R2]","189.255","189.136493468","-0.09","13","0","3","1","8","47.56","C9H19NO3","InChI=1S/C9H19NO3/c1-3-10-9(11)5-6-13-8-7-12-4-2/h3-8H2,1-2H3,(H,10,11)","CTXQBBHXJGXEDG-UHFFFAOYSA-N" +"1493","CCNC(=O)CCOCCOCCOCC","[R1]CCNC(=O)CCOCCOCCOCC[R2]","233.308","233.162708216","-0.23","16","0","4","1","11","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-3-12-11(13)5-6-15-9-10-16-8-7-14-4-2/h3-10H2,1-2H3,(H,12,13)","ICQGCPXKSFJHNM-UHFFFAOYSA-N" +"1494","CCNC(=O)CCOCCOCCOCCOCC","[R1]CCNC(=O)CCOCCOCCOCCOCC[R2]","277.361","277.188922964","-0.38","19","0","5","1","14","66.02","C13H27NO5","InChI=1S/C13H27NO5/c1-3-14-13(15)5-6-17-9-10-19-12-11-18-8-7-16-4-2/h3-12H2,1-2H3,(H,14,15)","AXBGCWYUTZNHJG-UHFFFAOYSA-N" +"1495","CCNC(=O)CCOCCOCCOCCOCCOCC","[R1]CCNC(=O)CCOCCOCCOCCOCCOCC[R2]","321.414","321.215137712","-0.53","22","0","6","1","17","75.25","C15H31NO6","InChI=1S/C15H31NO6/c1-3-16-15(17)5-6-19-9-10-21-13-14-22-12-11-20-8-7-18-4-2/h3-14H2,1-2H3,(H,16,17)","FAEGTEMRYADLQP-UHFFFAOYSA-N" +"1496","CCCCCCCCCC(=O)NCC","[R1]CCNC(=O)CCCCCCCCC[R2]","199.338","199.19361442","3.98","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-5-6-7-8-9-10-11-12(14)13-4-2/h3-11H2,1-2H3,(H,13,14)","VXUAXBGDCYWTME-UHFFFAOYSA-N" +"1497","CNC=O","[R1]C(=O)NC[R2]","59.068","59.03711378","0.14","4","0","1","1","1","29.1","C2H5NO","InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)","ATHHXGZTWNVVOU-UHFFFAOYSA-N" +"1498","CC(=O)NCCOCCN","[R1]NCCOCCNC(=O)C[R2]","146.19","146.105527688","-1.55","10","0","3","2","5","64.35","C6H14N2O2","InChI=1S/C6H14N2O2/c1-6(9)8-3-5-10-4-2-7/h2-5,7H2,1H3,(H,8,9)","FTRPSIHVAGFJMU-UHFFFAOYSA-N" +"1499","CC(=O)NCCCCCN","[R1]NCCCCCNC(=O)C[R2]","144.218","144.126263132","-0.33","10","0","2","2","5","55.12","C7H16N2O","InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)","RMOIHHAKNOFHOE-UHFFFAOYSA-N" +"1500","CC(=O)NCCOCCOCCOCCN","[R1]NCCOCCOCCOCCNC(=O)C[R2]","234.296","234.157957184","-1.84","16","0","5","2","11","82.81","C10H22N2O4","InChI=1S/C10H22N2O4/c1-10(13)12-3-5-15-7-9-16-8-6-14-4-2-11/h2-9,11H2,1H3,(H,12,13)","XGZGUFMIIFCEPB-UHFFFAOYSA-N" +"1501","CC(=O)NCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCNC(=O)C[R2]","278.349","278.184171932","-1.99","19","0","6","2","14","92.04","C12H26N2O5","InChI=1S/C12H26N2O5/c1-12(15)14-3-5-17-7-9-19-11-10-18-8-6-16-4-2-13/h2-11,13H2,1H3,(H,14,15)","HGWFPUKHDRKULG-UHFFFAOYSA-N" +"1502","CCCCCNC(=O)CCCC","[R1]CCCC(=O)NCCCC[R2]","171.284","171.162314292","2.7","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-5-7-9-11-10(12)8-6-4-2/h3-9H2,1-2H3,(H,11,12)","VRJGSJUEIPBQIS-UHFFFAOYSA-N" +"1503","CCCCCCCCCNC(=O)CCCC","[R1]CCCC(=O)NCCCCCCCC[R2]","227.392","227.224914548","4.87","16","0","1","1","11","29.1","C14H29NO","InChI=1S/C14H29NO/c1-3-5-7-8-9-10-11-13-15-14(16)12-6-4-2/h3-13H2,1-2H3,(H,15,16)","GOMQAPPROMGMME-UHFFFAOYSA-N" +"1504","CCCCC(=O)NCCOCCOCCOCCOCC","[R1]CCCC(=O)NCCOCCOCCOCCOC[R2]","305.415","305.220223092","0.69","21","0","5","1","16","66.02","C15H31NO5","InChI=1S/C15H31NO5/c1-3-5-6-15(17)16-7-8-19-11-12-21-14-13-20-10-9-18-4-2/h3-14H2,1-2H3,(H,16,17)","AQKDOPAYKQCGSG-UHFFFAOYSA-N" +"1505","CCCCC(=O)NCCOCCOCCOCCOCCOCC","[R1]CCCC(=O)NCCOCCOCCOCCOCCOC[R2]","349.468","349.24643784","0.54","24","0","6","1","19","75.25","C17H35NO6","InChI=1S/C17H35NO6/c1-3-5-6-17(19)18-7-8-21-11-12-23-15-16-24-14-13-22-10-9-20-4-2/h3-16H2,1-2H3,(H,18,19)","HHTNTGCSPWQHCR-UHFFFAOYSA-N" +"1506","CCCCCCCCCCNC(=O)CCCC","[R1]CCCC(=O)NCCCCCCCCC[R2]","241.419","241.240564612","5.41","17","0","1","1","12","29.1","C15H31NO","InChI=1S/C15H31NO/c1-3-5-7-8-9-10-11-12-14-16-15(17)13-6-4-2/h3-14H2,1-2H3,(H,16,17)","ZLQPWDWOYAYCIV-UHFFFAOYSA-N" +"1507","CCCCCCCN1CCN(C(=O)CCCC)CC1","[R1]CCCC(=O)N1CCN(CC1)CCCCCC[R2]","268.445","268.251463644","3.78","19","1","2","0","9","23.55","C16H32N2O","InChI=1S/C16H32N2O/c1-3-5-7-8-9-11-17-12-14-18(15-13-17)16(19)10-6-4-2/h3-15H2,1-2H3","ANMRFUOTZRZQRO-UHFFFAOYSA-N" +"1508","CCCCCCCCN1CCN(C(=O)CCCC)CC1","[R1]CCCC(=O)N1CCN(CC1)CCCCCCC[R2]","282.472","282.267113708","4.32","20","1","2","0","10","23.55","C17H34N2O","InChI=1S/C17H34N2O/c1-3-5-7-8-9-10-12-18-13-15-19(16-14-18)17(20)11-6-4-2/h3-16H2,1-2H3","WMFPYPAIIXHHBG-UHFFFAOYSA-N" +"1509","CCCCCCCCCN1CCN(C(=O)CCCC)CC1","[R1]CCCC(=O)N1CCN(CC1)CCCCCCCC[R2]","296.499","296.282763772","4.86","21","1","2","0","11","23.55","C18H36N2O","InChI=1S/C18H36N2O/c1-3-5-7-8-9-10-11-13-19-14-16-20(17-15-19)18(21)12-6-4-2/h3-17H2,1-2H3","DAMJZZJBXIUEES-UHFFFAOYSA-N" +"1510","CCCCCCCCCCN1CCN(C(=O)CCCC)CC1","[R1]CCCCC(=O)N1CCN(CC1)CCCCCCCCCC[R2]","310.526","310.298413836","5.4","22","1","2","0","12","23.55","C19H38N2O","InChI=1S/C19H38N2O/c1-3-5-7-8-9-10-11-12-14-20-15-17-21(18-16-20)19(22)13-6-4-2/h3-18H2,1-2H3","UUOVTBGLYRBHCL-UHFFFAOYSA-N" +"1511","CCOCCOCCOCCNC(=O)CO","[R1]COCCOCCOCCNC(=O)CO[R2]","235.28","235.141972772","-1.56","16","0","5","2","11","77.02","C10H21NO5","InChI=1S/C10H21NO5/c1-2-14-5-6-16-8-7-15-4-3-11-10(13)9-12/h12H,2-9H2,1H3,(H,11,13)","HQTQBLVLNRHRPZ-UHFFFAOYSA-N" +"1512","CCOCCOCCOCCOCCNC(=O)CO","[R1]COCCOCCOCCOCCNC(=O)CO[R2]","279.333","279.16818752","-1.34","19","0","6","2","14","86.25","C12H25NO6","InChI=1S/C12H25NO6/c1-2-16-5-6-18-9-10-19-8-7-17-4-3-13-12(15)11-14/h14H,2-11H2,1H3,(H,13,15)","NUHSPVQXOVPPHQ-UHFFFAOYSA-N" +"1513","OCCCCO","[R1]OCCCCO[R2]","90.122","90.06807956","-0.43","6","0","2","2","3","40.46","C4H10O2","InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2","WERYXYBDKMZEQL-UHFFFAOYSA-N" +"1514","OCCCCCCO","[R1]OCCCCCCO[R2]","118.176","118.099379688","0.29","8","0","2","2","5","40.46","C6H14O2","InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2","XXMIOPMDWAUFGU-UHFFFAOYSA-N" +"1515","OCCCCCCCCO","[R1]OCCCCCCCCO[R2]","146.23","146.130679816","1.37","10","0","2","2","7","40.46","C8H18O2","InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2","OEIJHBUUFURJLI-UHFFFAOYSA-N" +"1516","CNCCN(C)CCCCCCO","[R1]OCCCCCCN(C)CCN([R2])C","188.315","188.188863388","0.58","13","0","3","2","9","35.5","C10H24N2O","InChI=1S/C10H24N2O/c1-11-7-9-12(2)8-5-3-4-6-10-13/h11,13H,3-10H2,1-2H3","JQCQIELAQNFSLP-UHFFFAOYSA-N" +"1517","CCOCCOCCOCCC(N)=O","[R1]CCOCCOCCOCCC(=O)N[R2]","205.254","205.131408088","-1","14","0","4","1","10","70.78","C9H19NO4","InChI=1S/C9H19NO4/c1-2-12-5-6-14-8-7-13-4-3-9(10)11/h2-8H2,1H3,(H2,10,11)","KBGHTAXKKMRSJX-UHFFFAOYSA-N" +"1518","CCOCCOCCOCCC(=O)N(C)CCNC","[R1]CCOCCOCCOCCC(=O)N(C)CCN([R2])C","276.377","276.204907376","-0.85","19","0","5","1","13","60.03","C13H28N2O4","InChI=1S/C13H28N2O4/c1-4-17-9-10-19-12-11-18-8-5-13(16)15(3)7-6-14-2/h14H,4-12H2,1-3H3","SQWDVAVRAHZFBK-UHFFFAOYSA-N" +"1519","COCCCCCCO","[R1]COCCCCCCO[R2]","132.203","132.115029752","0.82","9","0","2","1","6","29.46","C7H16O2","InChI=1S/C7H16O2/c1-9-7-5-3-2-4-6-8/h8H,2-7H2,1H3","CROLBRYGLOVQCD-UHFFFAOYSA-N" +"1520","CCOCCCCCCO","[R1]CCOCCCCCCO[R2]","146.23","146.130679816","1.19","10","0","2","1","7","29.46","C8H18O2","InChI=1S/C8H18O2/c1-2-10-8-6-4-3-5-7-9/h9H,2-8H2,1H3","GTAZGFNDWFFGKW-UHFFFAOYSA-N" +"1521","CCC(=O)N(C)CCNC","[R1]CCC(=O)N(C)CCN([R2])C","144.218","144.126263132","-0.24","10","0","2","1","4","32.34","C7H16N2O","InChI=1S/C7H16N2O/c1-4-7(10)9(3)6-5-8-2/h8H,4-6H2,1-3H3","AUCZYUIGCSQWJJ-UHFFFAOYSA-N" +"1522","CCC(=O)NCCCC(N)=O","[R1]CCC(=O)NCCCC(=O)N[R2]","158.201","158.105527688","-0.78","11","0","2","2","5","72.19","C7H14N2O2","InChI=1S/C7H14N2O2/c1-2-7(11)9-5-3-4-6(8)10/h2-5H2,1H3,(H2,8,10)(H,9,11)","IAMXXQKNVDBOTC-UHFFFAOYSA-N" +"1523","CCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCC[R2]","125.175","125.095297352","0.92","9","1","3","0","2","30.71","C6H11N3","InChI=1S/C6H11N3/c1-3-4-9-5-6(2)7-8-9/h5H,3-4H2,1-2H3","ZXLSJRXUAOMZTI-UHFFFAOYSA-N" +"1524","CCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CC[R2]","111.148","111.079647288","0.39","8","1","3","0","1","30.71","C5H9N3","InChI=1S/C5H9N3/c1-3-8-4-5(2)6-7-8/h4H,3H2,1-2H3","MJIOJWXRXDWUBV-UHFFFAOYSA-N" +"1525","CCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCC[R2]","139.202","139.110947416","1.35","10","1","3","0","3","30.71","C7H13N3","InChI=1S/C7H13N3/c1-3-5-10-6-7(4-2)8-9-10/h6H,3-5H2,1-2H3","WUCYJZLMCVRBSQ-UHFFFAOYSA-N" +"1526","CCCCCNC(=O)COC1=C(OC)C=C(N)C=C1OC","[R1]CCCCCNC(=O)COC1=C(C=C(C=C1OC)N[R2])OC","296.367","296.173607248","2.29","21","1","5","2","9","82.81","C15H24N2O4","InChI=1S/C15H24N2O4/c1-4-5-6-7-17-14(18)10-21-15-12(19-2)8-11(16)9-13(15)20-3/h8-9H,4-7,10,16H2,1-3H3,(H,17,18)","BZMLQLKADRETGC-UHFFFAOYSA-N" +"1527","CCCOC1=CC=C(CNC(=O)CO)C=C1","[R1]OCC(=O)NCC1=CC=C(C=C1)OCCC[R2]","223.272","223.120843404","1.25","16","1","3","2","6","58.56","C12H17NO3","InChI=1S/C12H17NO3/c1-2-7-16-11-5-3-10(4-6-11)8-13-12(15)9-14/h3-6,14H,2,7-9H2,1H3,(H,13,15)","HEYOAGXSAHGAMC-UHFFFAOYSA-N" +"1528","CCCOC1=CC=C(CCNC(=O)CO)C=C1","[R1]OCC(=O)NCCC1=CC=C(C=C1)OCCC[R2]","237.299","237.136493468","1.71","17","1","3","2","7","58.56","C13H19NO3","InChI=1S/C13H19NO3/c1-2-9-17-12-5-3-11(4-6-12)7-8-14-13(16)10-15/h3-6,15H,2,7-10H2,1H3,(H,14,16)","IGESEQLZUCGUEW-UHFFFAOYSA-N" +"1529","CCCCOC1=CC=C(CCNC(=O)CO)C=C1","[R1]OCC(=O)NCCC1=CC=C(C=C1)OCCCC[R2]","251.326","251.152143532","2.07","18","1","3","2","8","58.56","C14H21NO3","InChI=1S/C14H21NO3/c1-2-3-10-18-13-6-4-12(5-7-13)8-9-15-14(17)11-16/h4-7,16H,2-3,8-11H2,1H3,(H,15,17)","ASVMFIYARYRVTB-UHFFFAOYSA-N" +"1530","CCCCCOC1=CC=C(CCNC(=O)CO)C=C1","[R1]OCC(=O)NCCC1=CC=C(C=C1)OCCCCC[R2]","265.353","265.167793596","2.61","19","1","3","2","9","58.56","C15H23NO3","InChI=1S/C15H23NO3/c1-2-3-4-11-19-14-7-5-13(6-8-14)9-10-16-15(18)12-17/h5-8,17H,2-4,9-12H2,1H3,(H,16,18)","UQUUVWQYZLKELE-UHFFFAOYSA-N" +"1531","CCCCCCOC1=CC=C(CCNC(=O)CO)C=C1","[R1]OCC(=O)NCCC1=CC=C(C=C1)OCCCCCC[R2]","279.38","279.18344366","3.15","20","1","3","2","10","58.56","C16H25NO3","InChI=1S/C16H25NO3/c1-2-3-4-5-12-20-15-8-6-14(7-9-15)10-11-17-16(19)13-18/h6-9,18H,2-5,10-13H2,1H3,(H,17,19)","SFTHPMDDDGGSLL-UHFFFAOYSA-N" +"1532","CN1CCN(CC2CCN(C(=O)CO)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCN(CC2)C[R2]","255.362","255.19467704","-0.34","18","2","4","1","3","47.02","C13H25N3O2","InChI=1S/C13H25N3O2/c1-14-6-8-15(9-7-14)10-12-2-4-16(5-3-12)13(18)11-17/h12,17H,2-11H2,1H3","YOTKFIDDLJIKAJ-UHFFFAOYSA-N" +"1533","CN1CCN(CC2CCN(CC3CCN(C(=O)CO)CC3)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCC(CC2)CN3CCN(CC3)C[R2]","352.523","352.283826392","0.45","25","3","5","1","5","50.26","C19H36N4O2","InChI=1S/C19H36N4O2/c1-20-10-12-22(13-11-20)15-17-2-6-21(7-3-17)14-18-4-8-23(9-5-18)19(25)16-24/h17-18,24H,2-16H2,1H3","CIJMBBZUHFYLIB-UHFFFAOYSA-N" +"1534","CN1CCN(CC2CCN(CC3CCN(C=O)CC3)CC2)CC1","[R1]C(=O)N1CCC(CC1)CN2CCC(CC2)CN3CCN(CC3)C[R2]","322.497","322.273261708","1.66","23","3","4","0","5","30.03","C18H34N4O","InChI=1S/C18H34N4O/c1-19-10-12-21(13-11-19)15-17-2-6-20(7-3-17)14-18-4-8-22(16-23)9-5-18/h16-18H,2-15H2,1H3","UPSDAOGZPQAMHL-UHFFFAOYSA-N" +"1535","CC(=O)N1CCC(CN2CCC(CN3CCN(C)CC3)CC2)CC1","[R1]CC(=O)N1CCC(CC1)CN2CCC(CC2)CN3CCN(CC3)C[R2]","336.524","336.288911772","1.1","24","3","4","0","4","30.03","C19H36N4O","InChI=1S/C19H36N4O/c1-17(24)23-9-5-19(6-10-23)15-21-7-3-18(4-8-21)16-22-13-11-20(2)12-14-22/h18-19H,3-16H2,1-2H3","PGJQISNQNVPDRP-UHFFFAOYSA-N" +"1536","CCC(=O)N1CCC(CN2CCC(CN3CCN(C)CC3)CC2)CC1","[R1]CCC(=O)N1CCC(CC1)CN2CCC(CC2)CN3CCN(CC3)C[R2]","350.551","350.304561836","1.57","25","3","4","0","5","30.03","C20H38N4O","InChI=1S/C20H38N4O/c1-3-20(25)24-10-6-19(7-11-24)16-22-8-4-18(5-9-22)17-23-14-12-21(2)13-15-23/h18-19H,3-17H2,1-2H3","VEDIJJAIHXGZTM-UHFFFAOYSA-N" +"1537","O=CCCCCNC(=O)CO","[R1]OCC(=O)NCCCCC(=O)[R2]","159.185","159.089543276","-0.96","11","0","3","2","6","66.4","C7H13NO3","InChI=1S/C7H13NO3/c9-5-3-1-2-4-8-7(11)6-10/h5,10H,1-4,6H2,(H,8,11)","IVIZOKCONYVIRG-UHFFFAOYSA-N" +"1538","CC1CCNCC1","[R1]N1CCC(CC1)C[R2]","99.177","99.104799416","1.08","7","1","1","1","0","12.03","C6H13N","InChI=1S/C6H13N/c1-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3","UZOFELREXGAFOI-UHFFFAOYSA-N" +"1539","CCC1CCNCC1","[R1]N1CCC(CC1)CC[R2]","113.204","113.12044948","1.62","8","1","1","1","1","12.03","C7H15N","InChI=1S/C7H15N/c1-2-7-3-5-8-6-4-7/h7-8H,2-6H2,1H3","KWHPWBXOLZTZMJ-UHFFFAOYSA-N" +"1540","C1CNC1","[R1]N1CC(C1)[R2]","57.096","57.057849224","-0.07","4","1","1","1","0","12.03","C3H7N","InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2","HONIICLYMWZJFZ-UHFFFAOYSA-N" +"1541","CC1CNC1","[R1]N1CC(C1)C[R2]","71.123","71.073499288","0.36","5","1","1","1","0","12.03","C4H9N","InChI=1S/C4H9N/c1-4-2-5-3-4/h4-5H,2-3H2,1H3","HTHMVKNHGOVITA-UHFFFAOYSA-N" +"1542","CC1(F)CCNCC1","[R1]N1CCC(CC1)(C[R2])F","117.167","117.095377604","0.88","8","1","1","1","0","12.03","C6H12FN","InChI=1S/C6H12FN/c1-6(7)2-4-8-5-3-6/h8H,2-5H2,1H3","JLXVITLYWGUPQP-UHFFFAOYSA-N" +"1543","COC1(C)CCNCC1","[R1]N1CCC(CC1)(C[R2])OC","129.203","129.1153641","0.39","9","1","2","1","1","21.26","C7H15NO","InChI=1S/C7H15NO/c1-7(9-2)3-5-8-6-4-7/h8H,3-6H2,1-2H3","NHVNKCKANZAOOC-UHFFFAOYSA-N" +"1544","CC1(C)CCNCC1","[R1]N1CCC(CC1)(C)C[R2]","113.204","113.12044948","1.47","8","1","1","1","0","12.03","C7H15N","InChI=1S/C7H15N/c1-7(2)3-5-8-6-4-7/h8H,3-6H2,1-2H3","IECMOFZIMWVOAS-UHFFFAOYSA-N" +"1545","CC1(O)CCNCC1","[R1]N1CCC(CC1)(C[R2])O","115.176","115.099714036","-0.15","8","1","2","2","0","32.26","C6H13NO","InChI=1S/C6H13NO/c1-6(8)2-4-7-5-3-6/h7-8H,2-5H2,1H3","CXBLQEIODBBSQD-UHFFFAOYSA-N" +"1546","O=CCCCCCCCO","[R1]C(=O)CCCCCCCO[R2]","144.214","144.115029752","1.13","10","0","2","1","7","37.3","C8H16O2","InChI=1S/C8H16O2/c9-7-5-3-1-2-4-6-8-10/h7,10H,1-6,8H2","KXUYLUMVUPFPKD-UHFFFAOYSA-N" +"1547","O=CCCCCCCCCCO","[R1]C(=O)CCCCCCCCCO[R2]","172.268","172.14632988","2.21","12","0","2","1","9","37.3","C10H20O2","InChI=1S/C10H20O2/c11-9-7-5-3-1-2-4-6-8-10-12/h9,12H,1-8,10H2","DCZAVTGNGIDZGP-UHFFFAOYSA-N" +"1548","NCC=O","[R1]C(=O)CN[R2]","59.068","59.03711378","-1.18","4","0","2","1","1","43.09","C2H5NO","InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2","LYIIBVSRGJSHAV-UHFFFAOYSA-N" +"1549","CC1CCNCC1","[R1]CC1CCN(CC1)[R2]","99.177","99.104799416","1.08","7","1","1","1","0","12.03","C6H13N","InChI=1S/C6H13N/c1-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3","UZOFELREXGAFOI-UHFFFAOYSA-N" +"1550","O=CC1CCNCC1","[R1]C(=O)C1CCN(CC1)[R2]","113.16","113.084063972","-0.25","8","1","2","1","1","29.1","C6H11NO","InChI=1S/C6H11NO/c8-5-6-1-3-7-4-2-6/h5-7H,1-4H2","HRVXPXCISZSDCC-UHFFFAOYSA-N" +"1551","CCC1CCNCC1","[R1]CCC1CCN(CC1)[R2]","113.204","113.12044948","1.62","8","1","1","1","1","12.03","C7H15N","InChI=1S/C7H15N/c1-2-7-3-5-8-6-4-7/h7-8H,2-6H2,1H3","KWHPWBXOLZTZMJ-UHFFFAOYSA-N" +"1552","NCC1CCN(C(=O)CO)CC1","[R1]NCC1CCN(CC1)C(=O)CO[R2]","172.228","172.121177752","-1.13","12","1","3","2","2","66.56","C8H16N2O2","InChI=1S/C8H16N2O2/c9-5-7-1-3-10(4-2-7)8(12)6-11/h7,11H,1-6,9H2","BLCJIPFIZZVKER-UHFFFAOYSA-N" +"1553","NCCCCCCCCCCCNC(=O)CO","[R1]NCCCCCCCCCCCNC(=O)CO[R2]","244.379","244.215078136","2.08","17","0","3","3","12","75.35","C13H28N2O2","InChI=1S/C13H28N2O2/c14-10-8-6-4-2-1-3-5-7-9-11-15-13(17)12-16/h16H,1-12,14H2,(H,15,17)","SCFAJBDGRMFJAS-UHFFFAOYSA-N" +"1554","NC1CCN(C(=O)CO)CC1","[R1]NC1CCN(CC1)C(=O)CO[R2]","158.201","158.105527688","-1.32","11","1","3","2","1","66.56","C7H14N2O2","InChI=1S/C7H14N2O2/c8-6-1-3-9(4-2-6)7(11)5-10/h6,10H,1-5,8H2","XOMJXGKEJVCZEO-UHFFFAOYSA-N" +"1555","CCCC1CCNCC1","[R1]N1CCC(CC1)CCC[R2]","127.231","127.136099544","2.16","9","1","1","1","2","12.03","C8H17N","InChI=1S/C8H17N/c1-2-3-8-4-6-9-7-5-8/h8-9H,2-7H2,1H3","RQGBFVLTFYRYKB-UHFFFAOYSA-N" +"1556","CCCCC1CCNCC1","[R1]N1CCC(CC1)CCCC[R2]","141.258","141.151749608","2.7","10","1","1","1","3","12.03","C9H19N","InChI=1S/C9H19N/c1-2-3-4-9-5-7-10-8-6-9/h9-10H,2-8H2,1H3","XIQSPCJCAJVNJL-UHFFFAOYSA-N" +"1557","CCCCCC1CCNCC1","[R1]N1CCC(CC1)CCCCC[R2]","155.285","155.167399672","3.24","11","1","1","1","4","12.03","C10H21N","InChI=1S/C10H21N/c1-2-3-4-5-10-6-8-11-9-7-10/h10-11H,2-9H2,1H3","DYRMDAAWELEIMQ-UHFFFAOYSA-N" +"1558","CCCCCCC1CCNCC1","[R1]N1CCC(CC1)CCCCCC[R2]","169.312","169.183049736","3.79","12","1","1","1","5","12.03","C11H23N","InChI=1S/C11H23N/c1-2-3-4-5-6-11-7-9-12-10-8-11/h11-12H,2-10H2,1H3","GVMFCPOAYNENIB-UHFFFAOYSA-N" +"1559","C1CN(CC2CCNCC2)C1","[R1]N1CCC(CC1)CN2CC(C2)[R2]","154.257","154.146998576","0.71","11","2","2","1","2","15.27","C9H18N2","InChI=1S/C9H18N2/c1-6-11(7-1)8-9-2-4-10-5-3-9/h9-10H,1-8H2","BOZQIJLZVVMGFR-UHFFFAOYSA-N" +"1560","CC1CN(CC2CCNCC2)C1","[R1]N1CCC(CC1)CN2CC(C2)C[R2]","168.284","168.16264864","1.15","12","2","2","1","2","15.27","C10H20N2","InChI=1S/C10H20N2/c1-9-6-12(7-9)8-10-2-4-11-5-3-10/h9-11H,2-8H2,1H3","ZJBAFOVJYGSEDI-UHFFFAOYSA-N" +"1561","C1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCC(CC2)[R2]","182.311","182.178298704","1.42","13","2","2","1","2","15.27","C11H22N2","InChI=1S/C11H22N2/c1-2-8-13(9-3-1)10-11-4-6-12-7-5-11/h11-12H,1-10H2","KQUQJHZJTWYGAQ-UHFFFAOYSA-N" +"1562","CC1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCC(CC2)C[R2]","196.338","196.193948768","1.86","14","2","2","1","2","15.27","C12H24N2","InChI=1S/C12H24N2/c1-11-4-8-14(9-5-11)10-12-2-6-13-7-3-12/h11-13H,2-10H2,1H3","KLEANQMXCTYMKG-UHFFFAOYSA-N" +"1563","C1CCN(CC2CNC2)CC1","[R1]N1CC(C1)CN2CCC(CC2)[R2]","154.257","154.146998576","0.71","11","2","2","1","2","15.27","C9H18N2","InChI=1S/C9H18N2/c1-2-4-11(5-3-1)8-9-6-10-7-9/h9-10H,1-8H2","PPEXSODXXKAIIK-UHFFFAOYSA-N" +"1564","CC1CCN(CC2CNC2)CC1","[R1]N1CC(C1)CN2CCC(CC2)C[R2]","168.284","168.16264864","1.15","12","2","2","1","2","15.27","C10H20N2","InChI=1S/C10H20N2/c1-9-2-4-12(5-3-9)8-10-6-11-7-10/h9-11H,2-8H2,1H3","DUPRYRJACTVRRN-UHFFFAOYSA-N" +"1565","CC1CN(C(=O)C2CCNCC2)C1","[R1]N1CCC(CC1)C(=O)N2CC(C2)C[R2]","182.267","182.141913196","0.32","13","2","2","1","1","32.34","C10H18N2O","InChI=1S/C10H18N2O/c1-8-6-12(7-8)10(13)9-2-4-11-5-3-9/h8-9,11H,2-7H2,1H3","CUSZULUPOGEULI-UHFFFAOYSA-N" +"1566","O=C(C1CCNCC1)N1CCCCC1","[R1]N1CCC(CC1)C(=O)N2CCC(CC2)[R2]","196.294","196.15756326","0.6","14","2","2","1","1","32.34","C11H20N2O","InChI=1S/C11H20N2O/c14-11(10-4-6-12-7-5-10)13-8-2-1-3-9-13/h10,12H,1-9H2","JFHHGGAQABVJIF-UHFFFAOYSA-N" +"1567","CC1CCN(C(=O)C2CCNCC2)CC1","[R1]N1CCC(CC1)C(=O)N2CCC(CC2)C[R2]","210.321","210.173213324","1.03","15","2","2","1","1","32.34","C12H22N2O","InChI=1S/C12H22N2O/c1-10-4-8-14(9-5-10)12(15)11-2-6-13-7-3-11/h10-11,13H,2-9H2,1H3","MDXOMBYJWBMJGY-UHFFFAOYSA-N" +"1568","O=CC1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCC(CC2)C(=O)[R2]","210.321","210.173213324","0.54","15","2","3","1","3","32.34","C12H22N2O","InChI=1S/C12H22N2O/c15-10-12-3-7-14(8-4-12)9-11-1-5-13-6-2-11/h10-13H,1-9H2","QARYQLCMEKLJFA-UHFFFAOYSA-N" +"1569","CC1CCN(C(=O)C2CNC2)CC1","[R1]N1CC(C1)C(=O)N2CCC(CC2)C[R2]","182.267","182.141913196","0.32","13","2","2","1","1","32.34","C10H18N2O","InChI=1S/C10H18N2O/c1-8-2-4-12(5-3-8)10(13)9-6-11-7-9/h8-9,11H,2-7H2,1H3","YHKFVUDLWSLKDC-UHFFFAOYSA-N" +"1570","O=CC1CCN(CC2CNC2)CC1","[R1]N1CC(C1)CN2CCC(CC2)C(=O)[R2]","182.267","182.141913196","-0.18","13","2","3","1","3","32.34","C10H18N2O","InChI=1S/C10H18N2O/c13-8-9-1-3-12(4-2-9)7-10-5-11-6-10/h8-11H,1-7H2","GVRUJWDEIRHUAC-UHFFFAOYSA-N" +"1571","CC(=O)N1CC2(CNC2)C1","[R1]N1CC2(C1)CN(C2)C(=O)C[R2]","140.186","140.094963004","-1.04","10","2","2","1","0","32.34","C7H12N2O","InChI=1S/C7H12N2O/c1-6(10)9-4-7(5-9)2-8-3-7/h8H,2-5H2,1H3","RMZXKKRADUUSOZ-UHFFFAOYSA-N" +"1572","CC(=O)N1CCC2(CNC2)C1","[R1]N1CC2(C1)CCN(C2)C(=O)C[R2]","154.213","154.110613068","-0.69","11","2","2","1","0","32.34","C8H14N2O","InChI=1S/C8H14N2O/c1-7(11)10-3-2-8(6-10)4-9-5-8/h9H,2-6H2,1H3","WVMPOWXAPBHMBU-UHFFFAOYSA-N" +"1573","CC(=O)N1CC2(CCNC2)C1","[R1]N1CCC2(C1)CN(C2)C(=O)C[R2]","154.213","154.110613068","-0.69","11","2","2","1","0","32.34","C8H14N2O","InChI=1S/C8H14N2O/c1-7(11)10-5-8(6-10)2-3-9-4-8/h9H,2-6H2,1H3","GTLSMKNLBDCAOQ-UHFFFAOYSA-N" +"1574","CC(=O)N1CCC2(CC1)CNC2","[R1]N1CC2(C1)CCN(CC2)C(=O)C[R2]","168.24","168.126263132","-0.33","12","2","2","1","0","32.34","C9H16N2O","InChI=1S/C9H16N2O/c1-8(12)11-4-2-9(3-5-11)6-10-7-9/h10H,2-7H2,1H3","RJBGDSXUIAWZNV-UHFFFAOYSA-N" +"1575","CC(=O)N1CC2(CCNCC2)C1","[R1]N1CCC2(CC1)CN(C2)C(=O)C[R2]","168.24","168.126263132","-0.33","12","2","2","1","0","32.34","C9H16N2O","InChI=1S/C9H16N2O/c1-8(12)11-6-9(7-11)2-4-10-5-3-9/h10H,2-7H2,1H3","IATHMVVWXYJRSS-UHFFFAOYSA-N" +"1576","CC(=O)N1CCC2(CCNC2)CC1","[R1]N1CCC2(C1)CCN(CC2)C(=O)C[R2]","182.267","182.141913196","0.03","13","2","2","1","0","32.34","C10H18N2O","InChI=1S/C10H18N2O/c1-9(13)12-6-3-10(4-7-12)2-5-11-8-10/h11H,2-8H2,1H3","OCQZRARMEAHSFL-UHFFFAOYSA-N" +"1577","CC(=O)N1CCC2(CCNCC2)C1","[R1]N1CCC2(CC1)CCN(C2)C(=O)C[R2]","182.267","182.141913196","0.03","13","2","2","1","0","32.34","C10H18N2O","InChI=1S/C10H18N2O/c1-9(13)12-7-4-10(8-12)2-5-11-6-3-10/h11H,2-8H2,1H3","BBIOBMZWYRYMPK-UHFFFAOYSA-N" +"1578","CC(=O)N1CCC2(CCNCC2)CC1","[R1]N1CCC2(CC1)CCN(CC2)C(=O)C[R2]","196.294","196.15756326","0.39","14","2","2","1","0","32.34","C11H20N2O","InChI=1S/C11H20N2O/c1-10(14)13-8-4-11(5-9-13)2-6-12-7-3-11/h12H,2-9H2,1H3","IJAGJCNXGXEORG-UHFFFAOYSA-N" +"1579","CC(=O)N1CCCC2(CCNCC2)C1","[R1]N1CCC2(CCCN(C2)C(=O)C[R2])CC1","196.294","196.15756326","0.39","14","2","2","1","0","32.34","C11H20N2O","InChI=1S/C11H20N2O/c1-10(14)13-8-2-3-11(9-13)4-6-12-7-5-11/h12H,2-9H2,1H3","LMIQQCXCHGNFHF-UHFFFAOYSA-N" +"1580","O=CCN1CCC2(CCNCC2)CC1","[R1]N1CCC2(CC1)CCN(CC2)CC(=O)[R2]","196.294","196.15756326","0.46","14","2","3","1","2","32.34","C11H20N2O","InChI=1S/C11H20N2O/c14-10-9-13-7-3-11(4-8-13)1-5-12-6-2-11/h10,12H,1-9H2","HCRNSIJSQODHGF-UHFFFAOYSA-N" +"1581","NCCNC(=O)CO","[R1]OCC(=O)NCCN[R2]","118.136","118.07422756","-2.05","8","0","3","3","3","75.35","C4H10N2O2","InChI=1S/C4H10N2O2/c5-1-2-6-4(8)3-7/h7H,1-3,5H2,(H,6,8)","IHQDUEDKOPTHNY-UHFFFAOYSA-N" +"1582","NCCNC(=O)COCCO","[R1]OCCOCC(=O)NCCN[R2]","162.189","162.100442308","-2.2","11","0","4","3","6","84.58","C6H14N2O3","InChI=1S/C6H14N2O3/c7-1-2-8-6(10)5-11-4-3-9/h9H,1-5,7H2,(H,8,10)","ORAVTVUUUXPNKU-UHFFFAOYSA-N" +"1583","CNCCNC(=O)COCCO","[R1]OCCOCC(=O)NCCN([R2])C","176.216","176.116092372","-1.69","12","0","4","3","7","70.59","C7H16N2O3","InChI=1S/C7H16N2O3/c1-8-2-3-9-7(11)6-12-5-4-10/h8,10H,2-6H2,1H3,(H,9,11)","NXNJOKUGONAEET-UHFFFAOYSA-N" +"1584","CCCOCCOCCOCC(=O)NCCN","[R1]CCCOCCOCCOCC(=O)NCCN[R2]","248.323","248.173607248","-0.92","17","0","5","2","12","82.81","C11H24N2O4","InChI=1S/C11H24N2O4/c1-2-5-15-6-7-16-8-9-17-10-11(14)13-4-3-12/h2-10,12H2,1H3,(H,13,14)","DLXSOYZGSWMDTF-UHFFFAOYSA-N" +"1585","CCCOCCOCCOCC(=O)NCCOCCOCCN","[R1]CCCOCCOCCOCC(=O)NCCOCCOCCN[R2]","336.429","336.226036744","-1.21","23","0","7","2","18","101.27","C15H32N2O6","InChI=1S/C15H32N2O6/c1-2-5-19-8-11-22-12-13-23-14-15(18)17-4-7-21-10-9-20-6-3-16/h2-14,16H2,1H3,(H,17,18)","IPZHDNHJYVHLSY-UHFFFAOYSA-N" +"1586","CCCOCCOCCOCC(=O)N1CCC(CN2CCNCC2)CC1","[R1]CCCOCCOCCOCC(=O)N1CCC(CC1)CN2CCN(CC2)[R2]","371.522","371.278406664","0.33","26","2","6","1","12","63.27","C19H37N3O4","InChI=1S/C19H37N3O4/c1-2-11-24-12-13-25-14-15-26-17-19(23)22-7-3-18(4-8-22)16-21-9-5-20-6-10-21/h18,20H,2-17H2,1H3","YTBZENZTOQDXRG-UHFFFAOYSA-N" +"1587","O=C(CO)N1CCCCC1","[R1]C1CCN(CC1)C(=O)CO[R2]","143.186","143.094628656","-0.08","10","1","2","1","1","40.54","C7H13NO2","InChI=1S/C7H13NO2/c9-6-7(10)8-4-2-1-3-5-8/h9H,1-6H2","ZEGFTEOLGHYWAY-UHFFFAOYSA-N" +"1588","CCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CC[R2]","177.247","177.1153641","2.37","13","1","1","1","3","29.1","C11H15NO","InChI=1S/C11H15NO/c1-3-9-5-7-10(8-6-9)12-11(13)4-2/h5-8H,3-4H2,1-2H3,(H,12,13)","LKNFCBOZWHSNEJ-UHFFFAOYSA-N" +"1589","CCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCC[R2]","205.301","205.146664228","3.26","15","1","1","1","5","29.1","C13H19NO","InChI=1S/C13H19NO/c1-3-5-6-13(15)14-12-9-7-11(4-2)8-10-12/h7-10H,3-6H2,1-2H3,(H,14,15)","QEYIRNQLHQARON-UHFFFAOYSA-N" +"1590","CCCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCCC[R2]","219.328","219.162314292","3.81","16","1","1","1","6","29.1","C14H21NO","InChI=1S/C14H21NO/c1-3-5-6-7-14(16)15-13-10-8-12(4-2)9-11-13/h8-11H,3-7H2,1-2H3,(H,15,16)","OKNNUQZJCWKZDM-UHFFFAOYSA-N" +"1591","CCCCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCCCC[R2]","233.355","233.177964356","4.35","17","1","1","1","7","29.1","C15H23NO","InChI=1S/C15H23NO/c1-3-5-6-7-8-15(17)16-14-11-9-13(4-2)10-12-14/h9-12H,3-8H2,1-2H3,(H,16,17)","IMNOWZFGZJBCLR-UHFFFAOYSA-N" +"1592","CCCCCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCCCCC[R2]","247.382","247.19361442","4.89","18","1","1","1","8","29.1","C16H25NO","InChI=1S/C16H25NO/c1-3-5-6-7-8-9-16(18)17-15-12-10-14(4-2)11-13-15/h10-13H,3-9H2,1-2H3,(H,17,18)","JGHIMFOVNYEMEP-UHFFFAOYSA-N" +"1593","CCCCCCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCCCCCC[R2]","261.409","261.209264484","5.43","19","1","1","1","9","29.1","C17H27NO","InChI=1S/C17H27NO/c1-3-5-6-7-8-9-10-17(19)18-16-13-11-15(4-2)12-14-16/h11-14H,3-10H2,1-2H3,(H,18,19)","IHNBTLFQFUYVIQ-UHFFFAOYSA-N" +"1594","CCCCCCCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCCCCCCC[R2]","275.436","275.224914548","5.97","20","1","1","1","10","29.1","C18H29NO","InChI=1S/C18H29NO/c1-3-5-6-7-8-9-10-11-18(20)19-17-14-12-16(4-2)13-15-17/h12-15H,3-11H2,1-2H3,(H,19,20)","GFFULJMXEAHWRW-UHFFFAOYSA-N" +"1595","CCCCCCCCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCCCCCCCC[R2]","289.463","289.240564612","6.51","21","1","1","1","11","29.1","C19H31NO","InChI=1S/C19H31NO/c1-3-5-6-7-8-9-10-11-12-19(21)20-18-15-13-17(4-2)14-16-18/h13-16H,3-12H2,1-2H3,(H,20,21)","VCYJBDZEIJQROA-UHFFFAOYSA-N" +"1596","NCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CN[R2]","107.156","107.073499288","0.78","8","1","1","1","1","26.02","C7H9N","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","WGQKYBSKWIADBV-UHFFFAOYSA-N" +"1597","NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)N[R2]","93.129","93.057849224","1.24","7","1","1","1","0","26.02","C6H7N","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","PAYRUJLWNCNPSJ-UHFFFAOYSA-N" +"1598","C1NCC12CNC2","[R1]N1CC2(C1)CN(C2)[R2]","98.149","98.08439832","-0.97","7","2","2","2","0","24.06","C5H10N2","InChI=1S/C5H10N2/c1-5(2-6-1)3-7-4-5/h6-7H,1-4H2","UDSAJFSYJMHNFI-UHFFFAOYSA-N" +"1599","N","[R1]N[R2]","17.031","17.026549096","-0.73","1","0","1","1","0","35","H3N","InChI=1S/H3N/h1H3","QGZKDVFQNNGYKY-UHFFFAOYSA-N" +"1600","NC1=CC=C(C2=CC=CC=C2)C=C1","[R1]C1=CC=C(C=C1)C2=CC=C(C=C2)N[R2]","169.227","169.089149352","2.87","13","2","1","1","1","26.02","C12H11N","InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2","DMVOXQPQNTYEKQ-UHFFFAOYSA-N" +"1601","CCCC1=CN(C)N=N1","[R1]CCCC1=CN(N=N1)C[R2]","125.175","125.095297352","0.88","9","1","3","0","2","30.71","C6H11N3","InChI=1S/C6H11N3/c1-3-4-6-5-9(2)8-7-6/h5H,3-4H2,1-2H3","ODOPEZYFKKYEKA-UHFFFAOYSA-N" +"1602","CCCCC1=CN(C)N=N1","[R1]CCCCC1=CN(N=N1)C[R2]","139.202","139.110947416","1.42","10","1","3","0","3","30.71","C7H13N3","InChI=1S/C7H13N3/c1-3-4-5-7-6-10(2)9-8-7/h6H,3-5H2,1-2H3","HWITVYWAFAQJSN-UHFFFAOYSA-N" +"1603","CCCCCC1=CN(C)N=N1","[R1]CCCCCC1=CN(N=N1)C[R2]","153.229","153.12659748","1.96","11","1","3","0","4","30.71","C8H15N3","InChI=1S/C8H15N3/c1-3-4-5-6-8-7-11(2)10-9-8/h7H,3-6H2,1-2H3","OEVAUSWHJXTQJU-UHFFFAOYSA-N" +"1604","CCCC1=CN(CCCN)N=N1","[R1]CCCC1=CN(N=N1)CCCN[R2]","168.244","168.137496512","0.23","12","1","4","1","5","56.73","C8H16N4","InChI=1S/C8H16N4/c1-2-4-8-7-12(11-10-8)6-3-5-9/h7H,2-6,9H2,1H3","BQVQGZQVLFVHHT-UHFFFAOYSA-N" +"1605","CCCCC1=CN(CCCN)N=N1","[R1]CCCCC1=CN(N=N1)CCCN[R2]","182.271","182.153146576","0.77","13","1","4","1","6","56.73","C9H18N4","InChI=1S/C9H18N4/c1-2-3-5-9-8-13(12-11-9)7-4-6-10/h8H,2-7,10H2,1H3","OTWQYIGGCSYNGO-UHFFFAOYSA-N" +"1606","CCCCCC1=CN(CCCN)N=N1","[R1]CCCCCC1=CN(N=N1)CCCN[R2]","196.298","196.16879664","1.31","14","1","4","1","7","56.73","C10H20N4","InChI=1S/C10H20N4/c1-2-3-4-6-10-9-14(13-12-10)8-5-7-11/h9H,2-8,11H2,1H3","BLTXEWRPXMKOGP-UHFFFAOYSA-N" +"1607","CCCCCCC1=CN(CCCN)N=N1","[R1]CCCCCCC1=CN(N=N1)CCCN[R2]","210.325","210.184446704","1.85","15","1","4","1","8","56.73","C11H22N4","InChI=1S/C11H22N4/c1-2-3-4-5-7-11-10-15(14-13-11)9-6-8-12/h10H,2-9,12H2,1H3","CLUVNBMNSJUGOP-UHFFFAOYSA-N" +"1608","CCCCCCCC1=CN(CCCN)N=N1","[R1]CCCCCCCC1=CN(N=N1)CCCN[R2]","224.352","224.200096768","2.4","16","1","4","1","9","56.73","C12H24N4","InChI=1S/C12H24N4/c1-2-3-4-5-6-8-12-11-16(15-14-12)10-7-9-13/h11H,2-10,13H2,1H3","WOKSNEWGJJOSBL-UHFFFAOYSA-N" +"1609","CCOCCOCC1=CN(CCCN)N=N1","[R1]CCOCCOCC1=CN(N=N1)CCCN[R2]","228.296","228.15862588","-1.06","16","1","6","1","9","75.19","C10H20N4O2","InChI=1S/C10H20N4O2/c1-2-15-6-7-16-9-10-8-14(13-12-10)5-3-4-11/h8H,2-7,9,11H2,1H3","LQDIZXHBPIWKFL-UHFFFAOYSA-N" +"1610","CC1CCN(C(=O)CN)CC1","[R1]CC1CCN(CC1)C(=O)CN[R2]","156.229","156.126263132","0.1","11","1","2","1","1","46.33","C8H16N2O","InChI=1S/C8H16N2O/c1-7-2-4-10(5-3-7)8(11)6-9/h7H,2-6,9H2,1H3","UGEHAXKIDKBCTK-UHFFFAOYSA-N" +"1611","CC1CCN(C(=O)CCN)CC1","[R1]CC1CCN(CC1)C(=O)CCN[R2]","170.256","170.141913196","0","12","1","2","1","2","46.33","C9H18N2O","InChI=1S/C9H18N2O/c1-8-3-6-11(7-4-8)9(12)2-5-10/h8H,2-7,10H2,1H3","SUMVCYJPLVVMKQ-UHFFFAOYSA-N" +"1612","CC1CCN(C(=O)CCCN)CC1","[R1]CC1CCN(CC1)C(=O)CCCN[R2]","184.283","184.15756326","0.36","13","1","2","1","3","46.33","C10H20N2O","InChI=1S/C10H20N2O/c1-9-4-7-12(8-5-9)10(13)3-2-6-11/h9H,2-8,11H2,1H3","LDUMHTBWEJHBDN-UHFFFAOYSA-N" +"1613","CC1CN(C2CCNCC2)C1","[R1]CC1CN(C1)C2CCN(CC2)[R2]","154.257","154.146998576","0.96","11","2","2","1","1","15.27","C9H18N2","InChI=1S/C9H18N2/c1-8-6-11(7-8)9-2-4-10-5-3-9/h8-10H,2-7H2,1H3","MUQXCHGLMDDJBI-UHFFFAOYSA-N" +"1614","CC1CN(CC2CCNCC2)C1","[R1]CC1CN(C1)CC2CCN(CC2)[R2]","168.284","168.16264864","1.15","12","2","2","1","2","15.27","C10H20N2","InChI=1S/C10H20N2/c1-9-6-12(7-9)8-10-2-4-11-5-3-10/h9-11H,2-8H2,1H3","ZJBAFOVJYGSEDI-UHFFFAOYSA-N" +"1615","CC1CCN(C2CCNCC2)CC1","[R1]CC1CCN(CC1)C2CCN(CC2)[R2]","182.311","182.178298704","1.67","13","2","2","1","1","15.27","C11H22N2","InChI=1S/C11H22N2/c1-10-4-8-13(9-5-10)11-2-6-12-7-3-11/h10-12H,2-9H2,1H3","MPXFUSKDKWZTPI-UHFFFAOYSA-N" +"1616","CC1CCN(CC2CCNCC2)CC1","[R1]CC1CCN(CC1)CC2CCN(CC2)[R2]","196.338","196.193948768","1.86","14","2","2","1","2","15.27","C12H24N2","InChI=1S/C12H24N2/c1-11-4-8-14(9-5-11)10-12-2-6-13-7-3-12/h11-13H,2-10H2,1H3","KLEANQMXCTYMKG-UHFFFAOYSA-N" +"1617","CC1CCN(CC2CN(C3CCNCC3)C2)CC1","[R1]CC1CCN(CC1)CC2CN(C2)C3CCN(CC3)[R2]","251.418","251.236147928","1.74","18","3","3","1","3","18.51","C15H29N3","InChI=1S/C15H29N3/c1-13-4-8-17(9-5-13)10-14-11-18(12-14)15-2-6-16-7-3-15/h13-16H,2-12H2,1H3","IZKVUDQHQVSOQL-UHFFFAOYSA-N" +"1618","CC1CCN(CC2CN(CC3CCNCC3)C2)CC1","[R1]CC1CCN(CC1)CC2CN(C2)CC3CCN(CC3)[R2]","265.445","265.251797992","1.93","19","3","3","1","4","18.51","C16H31N3","InChI=1S/C16H31N3/c1-14-4-8-18(9-5-14)11-16-12-19(13-16)10-15-2-6-17-7-3-15/h14-17H,2-13H2,1H3","KTJHPXKXOJIHRG-UHFFFAOYSA-N" +"1619","CC1CCN(CC2CCN(C3CCNCC3)CC2)CC1","[R1]CC1CCN(CC1)CC2CCN(CC2)C3CCN(CC3)[R2]","279.472","279.267448056","2.45","20","3","3","1","3","18.51","C17H33N3","InChI=1S/C17H33N3/c1-15-4-10-19(11-5-15)14-16-6-12-20(13-7-16)17-2-8-18-9-3-17/h15-18H,2-14H2,1H3","BSRHWQONLOPOFL-UHFFFAOYSA-N" +"1620","CC1CCN(CC2CCN(CC3CCNCC3)CC2)CC1","[R1]CC1CCN(CC1)CC2CCN(CC2)CC3CCN(CC3)[R2]","293.499","293.28309812","2.64","21","3","3","1","4","18.51","C18H35N3","InChI=1S/C18H35N3/c1-16-4-10-20(11-5-16)15-18-6-12-21(13-7-18)14-17-2-8-19-9-3-17/h16-19H,2-15H2,1H3","GPORIJKVMBFXSP-UHFFFAOYSA-N" +"1621","CC1CCN(C(=O)N2CCC3(CCNCC3)CC2)CC1","[R1]CC1CCN(CC1)C(=O)N2CCC3(CCN(CC3)[R2])CC2","279.428","279.231062548","1.68","20","3","2","1","0","35.58","C16H29N3O","InChI=1S/C16H29N3O/c1-14-2-10-18(11-3-14)15(20)19-12-6-16(7-13-19)4-8-17-9-5-16/h14,17H,2-13H2,1H3","BNWRHZZSXVBVTH-UHFFFAOYSA-N" +"1622","CC1CCN(C(=O)C2=CC=C(N3CCNCC3)C=C2)CC1","[R1]CC1CCN(CC1)C(=O)C2=CC=C(C=C2)N3CCN(CC3)[R2]","287.407","287.19976242","2.13","21","3","3","1","2","35.58","C17H25N3O","InChI=1S/C17H25N3O/c1-14-6-10-20(11-7-14)17(21)15-2-4-16(5-3-15)19-12-8-18-9-13-19/h2-5,14,18H,6-13H2,1H3","CKVUHIQYRSWKAH-UHFFFAOYSA-N" +"1625","CCCOCCOCCOCCOCCN1CCN([SH](=O)=O)CC1","[R1]S(=O)(=O)N1CCN(CC1)CCOCCOCCOCCOCCC[R2]","368.496","368.198107744","0.64","24","1","7","1","15","77.54","C15H32N2O6S","InChI=1S/C15H32N2O6S/c1-2-8-20-10-12-22-14-15-23-13-11-21-9-7-16-3-5-17(6-4-16)24(18)19/h24H,2-15H2,1H3","NPAHMBQNEBFRDP-UHFFFAOYSA-N" +"1626","CCCOCCOCCN1CCN(C)CC1","[R1]CN1CCN(CC1)CCOCCOCCC[R2]","230.352","230.199428072","0.67","16","1","4","0","8","24.94","C12H26N2O2","InChI=1S/C12H26N2O2/c1-3-9-15-11-12-16-10-8-14-6-4-13(2)5-7-14/h3-12H2,1-2H3","INRUZFIYYXUVDQ-UHFFFAOYSA-N" +"1627","CCCOCCCN1CCN(C)CC1","[R1]CN1CCN(CC1)CCCOCCC[R2]","200.326","200.188863388","1.18","14","1","3","0","6","15.71","C11H24N2O","InChI=1S/C11H24N2O/c1-3-10-14-11-4-5-13-8-6-12(2)7-9-13/h3-11H2,1-2H3","YHFFHUZFGHESIV-UHFFFAOYSA-N" +"1628","CC(=O)NCC(N)=O","[R1]CC(=O)NCC(=O)N[R2]","116.12","116.058577496","-1.52","8","0","2","2","2","72.19","C4H8N2O2","InChI=1S/C4H8N2O2/c1-3(7)6-2-4(5)8/h2H2,1H3,(H2,5,8)(H,6,7)","WQELDIQOHGAHEM-UHFFFAOYSA-N" +"1629","CC(=O)NCCCC(N)=O","[R1]CC(=O)NCCCC(=O)N[R2]","144.174","144.089877624","-1.26","10","0","2","2","4","72.19","C6H12N2O2","InChI=1S/C6H12N2O2/c1-5(9)8-4-2-3-6(7)10/h2-4H2,1H3,(H2,7,10)(H,8,9)","ZSUIYKQIAOCHQV-UHFFFAOYSA-N" +"1630","CC(=O)NCCCCCC(N)=O","[R1]CC(=O)NCCCCCC(=O)N[R2]","172.228","172.121177752","-0.54","12","0","2","2","6","72.19","C8H16N2O2","InChI=1S/C8H16N2O2/c1-7(11)10-6-4-2-3-5-8(9)12/h2-6H2,1H3,(H2,9,12)(H,10,11)","DKTLRYBPEORJBF-UHFFFAOYSA-N" +"1631","CC(=O)NCCCCCCCC(N)=O","[R1]CC(=O)NCCCCCCCC(=O)N[R2]","200.282","200.15247788","0.54","14","0","2","2","8","72.19","C10H20N2O2","InChI=1S/C10H20N2O2/c1-9(13)12-8-6-4-2-3-5-7-10(11)14/h2-8H2,1H3,(H2,11,14)(H,12,13)","WEJBJJVJRBLLKL-UHFFFAOYSA-N" +"1632","CC(=O)NCCCCCCCCCCC(N)=O","[R1]CC(=O)NCCCCCCCCCCC(=O)N[R2]","242.363","242.199428072","2.17","17","0","2","2","11","72.19","C13H26N2O2","InChI=1S/C13H26N2O2/c1-12(16)15-11-9-7-5-3-2-4-6-8-10-13(14)17/h2-11H2,1H3,(H2,14,17)(H,15,16)","WIPOXXLITRDXBS-UHFFFAOYSA-N" +"1633","CCCCCCCC(=O)N1CCC(CCC(N)=O)CC1","[R1]CCCCCCCC(=O)N1CCC(CC1)CCC(=O)N[R2]","282.428","282.2307282","2.67","20","1","2","1","9","63.4","C16H30N2O2","InChI=1S/C16H30N2O2/c1-2-3-4-5-6-7-16(20)18-12-10-14(11-13-18)8-9-15(17)19/h14H,2-13H2,1H3,(H2,17,19)","ZUBZETFGTMUNAI-UHFFFAOYSA-N" +"1634","CC(=O)NCCOCCOCC(N)=O","[R1]CC(=O)NCCOCCOCC(=O)N[R2]","204.226","204.111006992","-1.81","14","0","4","2","8","90.65","C8H16N2O4","InChI=1S/C8H16N2O4/c1-7(11)10-2-3-13-4-5-14-6-8(9)12/h2-6H2,1H3,(H2,9,12)(H,10,11)","DEEFRTYABMYPEP-UHFFFAOYSA-N" +"1635","CC(=O)NCCOCCOCCOCC(N)=O","[R1]CC(=O)NCCOCCOCCOCC(=O)N[R2]","248.279","248.13722174","-1.96","17","0","5","2","11","99.88","C10H20N2O5","InChI=1S/C10H20N2O5/c1-9(13)12-2-3-15-4-5-16-6-7-17-8-10(11)14/h2-8H2,1H3,(H2,11,14)(H,12,13)","ULMSXGZUSXXPKV-UHFFFAOYSA-N" +"1636","CCCCCCCC(=O)N1CCNCC1","[R1]CCCCCCCC(=O)N1CCN(CC1)[R2]","212.337","212.188863388","2.06","15","1","2","1","6","32.34","C12H24N2O","InChI=1S/C12H24N2O/c1-2-3-4-5-6-7-12(15)14-10-8-13-9-11-14/h13H,2-11H2,1H3","FYVCEZHITVCXDQ-UHFFFAOYSA-N" +"1637","CCCCCCCC(=O)NCC1CCN(C=O)CC1","[R1]CCCCCCCC(=O)NCC1CCN(CC1)C(=O)[R2]","268.401","268.215078136","3.34","19","1","2","1","9","49.41","C15H28N2O2","InChI=1S/C15H28N2O2/c1-2-3-4-5-6-7-15(19)16-12-14-8-10-17(13-18)11-9-14/h13-14H,2-12H2,1H3,(H,16,19)","ZPGAGVHCGKZKDZ-UHFFFAOYSA-N" +"1638","CCCCCCCC(=O)N1CCC2(CCN(C=O)CC2)CC1","[R1]CCCCCCCC(=O)N1CCC2(CCN(CC2)C(=O)[R2])CC1","308.466","308.246378264","3.86","22","2","2","0","7","40.62","C18H32N2O2","InChI=1S/C18H32N2O2/c1-2-3-4-5-6-7-17(22)20-14-10-18(11-15-20)8-12-19(16-21)13-9-18/h16H,2-15H2,1H3","BNPYENBNOGMNGO-UHFFFAOYSA-N" +"1639","CC(=O)N1CCC(CCC(=O)N2CCC3(CCN(C=O)CC3)CC2)CC1","[R1]CC(=O)N1CCC(CC1)CCC(=O)N2CCC3(CCN(CC3)C(=O)[R2])CC2","363.502","363.252191916","1.4","26","3","3","0","4","60.93","C20H33N3O3","InChI=1S/C20H33N3O3/c1-17(25)22-10-4-18(5-11-22)2-3-19(26)23-14-8-20(9-15-23)6-12-21(16-24)13-7-20/h16,18H,2-15H2,1H3","FQXGBEDNILVRSA-UHFFFAOYSA-N" +"1640","CCOCCOCC(=O)N1CCC2(CCN(C=O)CC2)CC1","[R1]CCOCCOCC(=O)N1CCC2(CCN(CC2)C(=O)[R2])CC1","312.41","312.204907376","0.97","22","2","4","0","7","59.08","C16H28N2O4","InChI=1S/C16H28N2O4/c1-2-21-11-12-22-13-15(20)18-9-5-16(6-10-18)3-7-17(14-19)8-4-16/h14H,2-13H2,1H3","CYRDZWJWNUZTTD-UHFFFAOYSA-N" +"1641","CCCN1CCN(CC)CC1","[R1]CCCN1CCN(CC1)CC[R2]","156.273","156.16264864","1.34","11","1","2","0","3","6.48","C9H20N2","InChI=1S/C9H20N2/c1-3-5-11-8-6-10(4-2)7-9-11/h3-9H2,1-2H3","ZJAQKWSLYRNXDR-UHFFFAOYSA-N" +"1642","CCCC1CCN(CC)CC1","[R1]CCCC1CCN(CC1)CC[R2]","155.285","155.167399672","3","11","1","1","0","3","3.24","C10H21N","InChI=1S/C10H21N/c1-3-5-10-6-8-11(4-2)9-7-10/h10H,3-9H2,1-2H3","CIRBPLONNSURCQ-UHFFFAOYSA-N" +"1643","CCCCCN1CCCCC1","[R1]C1CCN(CC1)CCCCC[R2]","155.285","155.167399672","2.9","11","1","1","0","4","3.24","C10H21N","InChI=1S/C10H21N/c1-2-3-5-8-11-9-6-4-7-10-11/h2-10H2,1H3","LQWJONARYDIOSE-UHFFFAOYSA-N" +"1644","C1CCC(CN2CC3(CCCCC3)C2)CC1","[R1]C1CCC2(CN(C2)C[C@H]3CC[C@@H](CC3)[R2])CC1","221.388","221.214349864","4.64","16","3","1","0","2","3.24","C15H27N","InChI=1S/C15H27N/c1-3-7-14(8-4-1)11-16-12-15(13-16)9-5-2-6-10-15/h14H,1-13H2","YZWJLNIEEJXINM-UHFFFAOYSA-N" +"1645","C1CCC(CN2CCC3(CCCCC3)CC2)CC1","[R1]C1CCC2(CCN(CC2)C[C@H]3CC[C@@H](CC3)[R2])CC1","249.442","249.245649992","5.72","18","3","1","0","2","3.24","C17H31N","InChI=1S/C17H31N/c1-3-7-16(8-4-1)15-18-13-11-17(12-14-18)9-5-2-6-10-17/h16H,1-15H2","ZUTRHRJLBSHVJZ-UHFFFAOYSA-N" +"1646","C1CCC(N2CC3(CCCCC3)C2)CC1","[R1]C1CCC2(CC1)CN(C2)C3CCC(CC3)[R2]","207.361","207.1986998","4.08","15","3","1","0","1","3.24","C14H25N","InChI=1S/C14H25N/c1-3-7-13(8-4-1)15-11-14(12-15)9-5-2-6-10-14/h13H,1-12H2","VHCYAEXSHBUTAO-UHFFFAOYSA-N" +"1647","C1CCC(N2CCC3(CCCCC3)CC2)CC1","[R1]C1CCC2(CC1)CCN(CC2)C3CCC(CC3)[R2]","235.415","235.229999928","5.16","17","3","1","0","1","3.24","C16H29N","InChI=1S/C16H29N/c1-3-7-15(8-4-1)17-13-11-16(12-14-17)9-5-2-6-10-16/h15H,1-14H2","ZKGVJJGNYYVREM-UHFFFAOYSA-N" +"1648","NC(=O)COCCN1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)CCOCC(=O)N[R2]","229.28","229.142641468","-1.6","16","1","5","1","7","75.87","C10H19N3O3","InChI=1S/C10H19N3O3/c11-10(15)9-16-8-6-13-3-1-12(2-4-13)5-7-14/h7H,1-6,8-9H2,(H2,11,15)","OXOLZBBZUZIHHN-UHFFFAOYSA-N" +"1649","NC(=O)COCCOCCN1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)CCOCCOCC(=O)N[R2]","273.333","273.168856216","-1.75","19","1","6","1","10","85.1","C12H23N3O4","InChI=1S/C12H23N3O4/c13-12(17)11-19-10-9-18-8-6-15-3-1-14(2-4-15)5-7-16/h7H,1-6,8-11H2,(H2,13,17)","OADBGFYDAKGFIE-UHFFFAOYSA-N" +"1650","NC(=O)COCCN1CCN(CCCC=O)CC1","[R1]C(=O)CCCN1CCN(CC1)CCOCC(=O)N[R2]","257.334","257.173941596","-1.34","18","1","5","1","9","75.87","C12H23N3O3","InChI=1S/C12H23N3O3/c13-12(17)11-18-10-8-15-6-4-14(5-7-15)3-1-2-9-16/h9H,1-8,10-11H2,(H2,13,17)","QFBQBSATIKPHKO-UHFFFAOYSA-N" +"1651","NC(=O)COCCOCCN1CCN(CCCC=O)CC1","[R1]C(=O)CCCN1CCN(CC1)CCOCCOCC(=O)N[R2]","301.387","301.200156344","-1.49","21","1","6","1","12","85.1","C14H27N3O4","InChI=1S/C14H27N3O4/c15-14(19)13-21-12-11-20-10-8-17-6-4-16(5-7-17)3-1-2-9-18/h9H,1-8,10-13H2,(H2,15,19)","SOYOQRUCNZACGT-UHFFFAOYSA-N" +"1652","NC(=O)CCC(=O)N1CCN(CCCC=O)CC1","[R1]C(=O)CCCN1CCN(CC1)C(=O)CCC(=O)N[R2]","255.318","255.158291532","-1.89","18","1","4","1","7","83.71","C12H21N3O3","InChI=1S/C12H21N3O3/c13-11(17)3-4-12(18)15-8-6-14(7-9-15)5-1-2-10-16/h10H,1-9H2,(H2,13,17)","RAQCYQBNHLFTKJ-UHFFFAOYSA-N" +"1653","NC(=O)CCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCC(=O)N[R2]","227.264","227.126991404","-2.15","16","1","4","1","5","83.71","C10H17N3O3","InChI=1S/C10H17N3O3/c11-9(15)1-2-10(16)13-5-3-12(4-6-13)7-8-14/h8H,1-7H2,(H2,11,15)","VIFKNQPOFROXFW-UHFFFAOYSA-N" +"1654","NC(=O)CCCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCCC(=O)N[R2]","241.291","241.142641468","-1.8","17","1","4","1","6","83.71","C11H19N3O3","InChI=1S/C11H19N3O3/c12-10(16)2-1-3-11(17)14-6-4-13(5-7-14)8-9-15/h9H,1-8H2,(H2,12,16)","NMFYBIRWJCDLPS-UHFFFAOYSA-N" +"1655","C#CCN1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)CC#C[R2]","166.224","166.110613068","-0.28","12","1","3","0","3","23.55","C9H14N2O","InChI=1S/C9H14N2O/c1-2-3-10-4-6-11(7-5-10)8-9-12/h1,9H,3-8H2","MYJCZQSEAFKSOA-UHFFFAOYSA-N" +"1656","C#CCN1CCN(CC2CCN(CC=O)CC2)CC1","[R1]C(=O)CN1CCC(CC1)CN2CCN(CC2)CC#C[R2]","263.385","263.19976242","0.5","19","2","4","0","5","26.79","C15H25N3O","InChI=1S/C15H25N3O/c1-2-5-16-8-10-18(11-9-16)14-15-3-6-17(7-4-15)12-13-19/h1,13,15H,3-12,14H2","WXBAYVVTNUICNI-UHFFFAOYSA-N" +"1657","C#CCN1CCN(C2CCN(CC=O)CC2)CC1","[R1]C(=O)CN1CCC(CC1)N2CCN(CC2)CC#C[R2]","249.358","249.184112356","0.31","18","2","4","0","4","26.79","C14H23N3O","InChI=1S/C14H23N3O/c1-2-5-15-8-10-17(11-9-15)14-3-6-16(7-4-14)12-13-18/h1,13-14H,3-12H2","UQJVSKCUWBNURK-UHFFFAOYSA-N" +"1658","C#CCN1CCN(C2=CC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(C=C1)N2CCN(CC2)CC#C[R2]","229.283","229.1215121","0.7","17","2","4","0","3","36.44","C13H15N3O","InChI=1S/C13H15N3O/c1-2-5-15-6-8-16(9-7-15)13-4-3-12(11-17)10-14-13/h1,3-4,10-11H,5-9H2","UXPJELZCVNJPFU-UHFFFAOYSA-N" +"1659","CC1=CC=C(C#CC2CCNCC2)N=C1","[R1]CC1=CN=C(C=C1)C#CC2CCN(CC2)[R2]","200.285","200.131348512","1.76","15","2","2","1","0","24.92","C13H16N2","InChI=1S/C13H16N2/c1-11-2-4-13(15-10-11)5-3-12-6-8-14-9-7-12/h2,4,10,12,14H,6-9H2,1H3","OFFLKOQQNZKIFZ-UHFFFAOYSA-N" +"1660","O=CC1=CC=C(N2CCNCC2)N=C1","[R1]C(=O)C1=CN=C(C=C1)N2CCN(CC2)[R2]","191.234","191.105862036","0.12","14","2","4","1","2","45.23","C10H13N3O","InChI=1S/C10H13N3O/c14-8-9-1-2-10(12-7-9)13-5-3-11-4-6-13/h1-2,7-8,11H,3-6H2","MGVFUNNLLQJZKP-UHFFFAOYSA-N" +"1661","O=CCN1CCN(CC2CCNCC2)CC1","[R1]C(=O)CN1CCN(CC1)CC2CCN(CC2)[R2]","225.336","225.184112356","-0.08","16","2","4","1","4","35.58","C12H23N3O","InChI=1S/C12H23N3O/c16-10-9-14-5-7-15(8-6-14)11-12-1-3-13-4-2-12/h10,12-13H,1-9,11H2","ILQSVJSYQRDNRW-UHFFFAOYSA-N" +"1662","O=CCN1CCN(CC2CNC2)CC1","[R1]C(=O)CN1CCN(CC1)CC2CN(C2)[R2]","197.282","197.152812228","-0.79","14","2","4","1","4","35.58","C10H19N3O","InChI=1S/C10H19N3O/c14-6-5-12-1-3-13(4-2-12)9-10-7-11-8-10/h6,10-11H,1-5,7-9H2","DDYLSNUNYAOPJC-UHFFFAOYSA-N" +"1663","CC1CN(CC2CNC2)C1","[R1]CC1CN(C1)CC2CN(C2)[R2]","140.23","140.131348512","0.43","10","2","2","1","2","15.27","C8H16N2","InChI=1S/C8H16N2/c1-7-4-10(5-7)6-8-2-9-3-8/h7-9H,2-6H2,1H3","BXYWDSNWOSPDSQ-UHFFFAOYSA-N" +"1664","CC1CNC1","[R1]CC1CN(C1)[R2]","71.123","71.073499288","0.36","5","1","1","1","0","12.03","C4H9N","InChI=1S/C4H9N/c1-4-2-5-3-4/h4-5H,2-3H2,1H3","HTHMVKNHGOVITA-UHFFFAOYSA-N" +"1665","NC(=O)CCCCCCCNC(=O)CO","[R1]NC(=O)CCCCCCCNC(=O)CO[R2]","216.281","216.1473925","-0.11","15","0","3","3","9","92.42","C10H20N2O3","InChI=1S/C10H20N2O3/c11-9(14)6-4-2-1-3-5-7-12-10(15)8-13/h13H,1-8H2,(H2,11,14)(H,12,15)","UILMSVHHSHBBIS-UHFFFAOYSA-N" +"1666","CCCCC1=CN(CCCCCO)N=N1","[R1]CCCCC1=CN(N=N1)CCCCCO[R2]","211.309","211.168462292","1.74","15","1","4","1","8","50.94","C11H21N3O","InChI=1S/C11H21N3O/c1-2-3-7-11-10-14(13-12-11)8-5-4-6-9-15/h10,15H,2-9H2,1H3","LOEAYKUOBVRMTQ-UHFFFAOYSA-N" +"1667","CCCCC1=CN(CCCCO)N=N1","[R1]CCCCC1=CN(N=N1)CCCCO[R2]","197.282","197.152812228","1.38","14","1","4","1","7","50.94","C10H19N3O","InChI=1S/C10H19N3O/c1-2-3-6-10-9-13(12-11-10)7-4-5-8-14/h9,14H,2-8H2,1H3","JSRCAHMNEWDCGG-UHFFFAOYSA-N" +"1668","CCCCCC1=CN(CCCCO)N=N1","[R1]CCCCCC1=CN(N=N1)CCCCO[R2]","211.309","211.168462292","1.93","15","1","4","1","8","50.94","C11H21N3O","InChI=1S/C11H21N3O/c1-2-3-4-7-11-10-14(13-12-11)8-5-6-9-15/h10,15H,2-9H2,1H3","QDGZRKQXNRGKQB-UHFFFAOYSA-N" +"1669","CCC1=CN(CCCCCCCCO)N=N1","[R1]CCC1=CN(N=N1)CCCCCCCCO[R2]","225.336","225.184112356","2.28","16","1","4","1","9","50.94","C12H23N3O","InChI=1S/C12H23N3O/c1-2-12-11-15(14-13-12)9-7-5-3-4-6-8-10-16/h11,16H,2-10H2,1H3","SFTNJMJZMXAAHY-UHFFFAOYSA-N" +"1670","CCCCCC1=CN(CCCCCO)N=N1","[R1]CCCCCC1=CN(N=N1)CCCCCO[R2]","225.336","225.184112356","2.28","16","1","4","1","9","50.94","C12H23N3O","InChI=1S/C12H23N3O/c1-2-3-5-8-12-11-15(14-13-12)9-6-4-7-10-16/h11,16H,2-10H2,1H3","FREPSKNECXQSGY-UHFFFAOYSA-N" +"1671","CCCCCCC1=CN(CCCCO)N=N1","[R1]CCCCCCC1=CN(N=N1)CCCCO[R2]","225.336","225.184112356","2.47","16","1","4","1","9","50.94","C12H23N3O","InChI=1S/C12H23N3O/c1-2-3-4-5-8-12-11-15(14-13-12)9-6-7-10-16/h11,16H,2-10H2,1H3","QWDBESMZAWWPLX-UHFFFAOYSA-N" +"1672","CCCCCCC1=CN(CCCCCCCCO)N=N1","[R1]CCCCCCC1=CN(N=N1)CCCCCCCCO[R2]","281.444","281.246712612","4.26","20","1","4","1","13","50.94","C16H31N3O","InChI=1S/C16H31N3O/c1-2-3-4-9-12-16-15-19(18-17-16)13-10-7-5-6-8-11-14-20/h15,20H,2-14H2,1H3","CYDMHLGPVBMSQK-UHFFFAOYSA-N" +"1673","CCCCCCCC1=CN(CCCCCCCO)N=N1","[R1]CCCCCCCC1=CN(N=N1)CCCCCCCO[R2]","281.444","281.246712612","4.26","20","1","4","1","13","50.94","C16H31N3O","InChI=1S/C16H31N3O/c1-2-3-4-6-9-12-16-15-19(18-17-16)13-10-7-5-8-11-14-20/h15,20H,2-14H2,1H3","SCZDCCKHEHYFDP-UHFFFAOYSA-N" +"1674","CCCCCCCCCCC1=CN(CCCCO)N=N1","[R1]CCCCCCCCCCC1=CN(N=N1)CCCCO[R2]","281.444","281.246712612","4.63","20","1","4","1","13","50.94","C16H31N3O","InChI=1S/C16H31N3O/c1-2-3-4-5-6-7-8-9-12-16-15-19(18-17-16)13-10-11-14-20/h15,20H,2-14H2,1H3","UKQPSENXNJHMLZ-UHFFFAOYSA-N" +"1675","CCCCCC1=CN(CCCCCCCO)N=N1","[R1]CCCCCC1=CN(N=N1)CCCCCCCO[R2]","253.39","253.215412484","3.18","18","1","4","1","11","50.94","C14H27N3O","InChI=1S/C14H27N3O/c1-2-3-7-10-14-13-17(16-15-14)11-8-5-4-6-9-12-18/h13,18H,2-12H2,1H3","CDKONJWHHKELEB-UHFFFAOYSA-N" +"1676","COCCNC(=O)C1=CN(CCOC)C(=O)C=C1","[R1]COCCN1C=C(C=CC1=O)C(=O)NCCOC[R2]","254.286","254.126657056","-0.91","18","1","5","1","7","69.56","C12H18N2O4","InChI=1S/C12H18N2O4/c1-17-7-5-13-12(16)10-3-4-11(15)14(9-10)6-8-18-2/h3-4,9H,5-8H2,1-2H3,(H,13,16)","FDEQNYYTNHWHKE-UHFFFAOYSA-N" +"1677","COCCOCCNC(=O)C1=CN(CCOCCOC)C(=O)C=C1","[R1]COCCOCCN1C=C(C=CC1=O)C(=O)NCCOCCOC[R2]","342.392","342.179086552","-1.2","24","1","7","1","13","88.02","C16H26N2O6","InChI=1S/C16H26N2O6/c1-21-9-11-23-7-5-17-16(20)14-3-4-15(19)18(13-14)6-8-24-12-10-22-2/h3-4,13H,5-12H2,1-2H3,(H,17,20)","PCLMPRKDTQEYHK-UHFFFAOYSA-N" +"1678","COCCOCCOCCNC(=O)C1=CN(CCOCCOCCOC)C(=O)C=C1","[R1]COCCOCCOCCN1C=C(C=CC1=O)C(=O)NCCOCCOCCOC[R2]","430.498","430.231516048","-1.5","30","1","9","1","19","106.48","C20H34N2O8","InChI=1S/C20H34N2O8/c1-25-9-11-29-15-13-27-7-5-21-20(24)18-3-4-19(23)22(17-18)6-8-28-14-16-30-12-10-26-2/h3-4,17H,5-16H2,1-2H3,(H,21,24)","BJMQRONPIZLNEO-UHFFFAOYSA-N" +"1679","COCCOCCOCCOCCNC(=O)C1=CN(CCOCCOCCOCCOC)C(=O)C=C1","[R1]COCCOCCOCCOCCN1C=C(C=CC1=O)C(=O)NCCOCCOCCOCCOC[R2]","518.604","518.283945544","-1.8","36","1","11","1","25","124.94","C24H42N2O10","InChI=1S/C24H42N2O10/c1-29-9-11-33-17-19-35-15-13-31-7-5-25-24(28)22-3-4-23(27)26(21-22)6-8-32-14-16-36-20-18-34-12-10-30-2/h3-4,21H,5-20H2,1-2H3,(H,25,28)","TWFUXZVWJSQNDT-UHFFFAOYSA-N" +"1680","NCCCCCCNC(=O)C1=CN(CCCCCCN)C(=O)C=C1","[R1]NCCCCCCNC(=O)C1=CN(C(=O)C=C1)CCCCCCN[R2]","336.48","336.252526264","0.36","24","1","5","3","13","103.14","C18H32N4O2","InChI=1S/C18H32N4O2/c19-11-5-1-3-7-13-21-18(24)16-9-10-17(23)22(15-16)14-8-4-2-6-12-20/h9-10,15H,1-8,11-14,19-20H2,(H,21,24)","RAPUEDAUEHBFBA-UHFFFAOYSA-N" +"1681","NCCOCCNC(=O)C1=CN(CCOCCN)C(=O)C=C1","[R1]NCCOCCNC(=O)C1=CN(C(=O)C=C1)CCOCCN[R2]","312.37","312.179755248","-2.79","22","1","7","3","11","121.6","C14H24N4O4","InChI=1S/C14H24N4O4/c15-3-7-21-9-5-17-14(20)12-1-2-13(19)18(11-12)6-10-22-8-4-16/h1-2,11H,3-10,15-16H2,(H,17,20)","RNPISKWGBCMLMV-UHFFFAOYSA-N" +"1682","NCCOCCOCCNC(=O)C1=CN(CCOCCOCCN)C(=O)C=C1","[R1]NCCOCCOCCNC(=O)C1=CN(C(=O)C=C1)CCOCCOCCN[R2]","400.476","400.232184744","-3.09","28","1","9","3","17","140.06","C18H32N4O6","InChI=1S/C18H32N4O6/c19-3-7-25-11-13-27-9-5-21-18(24)16-1-2-17(23)22(15-16)6-10-28-14-12-26-8-4-20/h1-2,15H,3-14,19-20H2,(H,21,24)","ZLPLNAILJDCQRC-UHFFFAOYSA-N" +"1683","NCCOCCOCCOCCNC(=O)C1=CN(CCOCCOCCOCCN)C(=O)C=C1","[R1]NCCOCCOCCOCCNC(=O)C1=CN(C(=O)C=C1)CCOCCOCCOCCN[R2]","488.582","488.28461424","-3.38","34","1","11","3","23","158.52","C22H40N4O8","InChI=1S/C22H40N4O8/c23-3-7-29-11-15-33-17-13-31-9-5-25-22(28)20-1-2-21(27)26(19-20)6-10-32-14-18-34-16-12-30-8-4-24/h1-2,19H,3-18,23-24H2,(H,25,28)","NWJJFKKBXQDSKY-UHFFFAOYSA-N" +"1684","NCCOCCOCCOCCOCCNC(=O)C1=CN(CCOCCOCCOCCOCCN)C(=O)C=C1","[R1]NCCOCCOCCOCCOCCNC(=O)C1=CN(C(=O)C=C1)CCOCCOCCOCCOCCN[R2]","576.688","576.337043736","-3.68","40","1","13","3","29","176.98","C26H48N4O10","InChI=1S/C26H48N4O10/c27-3-7-33-11-15-37-19-21-39-17-13-35-9-5-29-26(32)24-1-2-25(31)30(23-24)6-10-36-14-18-40-22-20-38-16-12-34-8-4-28/h1-2,23H,3-22,27-28H2,(H,29,32)","TXDVBAHDCXICHV-UHFFFAOYSA-N" +"1685","CCOCCOCCOCCOCCOCCN","[R1]CCOCCOCCOCCOCCOCCN[R2]","265.35","265.188922964","-1.09","18","0","6","1","15","72.17","C12H27NO5","InChI=1S/C12H27NO5/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h2-13H2,1H3","AWKGXTCDNRRIFL-UHFFFAOYSA-N" +"1686","CCCOCCCCOCCCN","[R1]NCCCOCCCCOCCC[R2]","189.299","189.172878976","0.96","13","0","3","1","10","44.48","C10H23NO2","InChI=1S/C10H23NO2/c1-2-7-12-8-3-4-9-13-10-5-6-11/h2-11H2,1H3","HCZAMHNNVHUYFM-UHFFFAOYSA-N" +"1687","C1=CC=NC=C1","[R1]C1=NC=CC(=C1)[R2]","79.102","79.04219916","0.85","6","1","1","0","0","12.89","C5H5N","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","JUJWROOIHBZHMG-UHFFFAOYSA-N" +"1688","C1=CC=NC=C1","[R1]C1=NC(=CC=C1)[R2]","79.102","79.04219916","0.85","6","1","1","0","0","12.89","C5H5N","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","JUJWROOIHBZHMG-UHFFFAOYSA-N" +"1689","C1=CC=NC=C1","[R1]C1=NC=C(C=C1)[R2]","79.102","79.04219916","0.85","6","1","1","0","0","12.89","C5H5N","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","JUJWROOIHBZHMG-UHFFFAOYSA-N" +"1690","C1=CC=CC=C1","[R1]C1=CC(=CC=C1)[R2]","78.114","78.046950192","1.92","6","1","0","0","0","0","C6H6","InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H","UHOVQNZJYSORNB-UHFFFAOYSA-N" +"1691","C1=CSC=N1","[R1]C1=NC(=CS1)[R2]","85.131","84.998620096","0.95","5","1","2","0","0","12.89","C3H3NS","InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H","FZWLAAWBMGSTSO-UHFFFAOYSA-N" +"1692","CC1=CC=NC=C1","[R1]C1=NC=CC(=C1)C[R2]","93.129","93.057849224","1.22","7","1","1","0","0","12.89","C6H7N","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","FKNQCJSGGFJEIZ-UHFFFAOYSA-N" +"1693","CCC1=CC=NC=C1","[R1]C1=NC=CC(=C1)CC[R2]","107.156","107.073499288","1.65","8","1","1","0","1","12.89","C7H9N","InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3","VJXRKZJMGVSXPX-UHFFFAOYSA-N" +"1694","CCC(N)=O","[R1]CCC(=O)N[R2]","73.095","73.052763844","-0.39","5","0","1","1","1","43.09","C3H7NO","InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)","QLNJFJADRCOGBJ-UHFFFAOYSA-N" +"1695","CCCC(N)=O","[R1]CCCC(=O)N[R2]","87.122","87.068413908","-0.03","6","0","1","1","2","43.09","C4H9NO","InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)","DNSISZSEWVHGLH-UHFFFAOYSA-N" +"1696","CCCCC(N)=O","[R1]CCCCC(=O)N[R2]","101.149","101.084063972","0.51","7","0","1","1","3","43.09","C5H11NO","InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)","IPWFJLQDVFKJDU-UHFFFAOYSA-N" +"1697","CCCCCC(N)=O","[R1]CCCCCC(=O)N[R2]","115.176","115.099714036","1.05","8","0","1","1","4","43.09","C6H13NO","InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)","ALBYIUDWACNRRB-UHFFFAOYSA-N" +"1698","CCCCCCC(N)=O","[R1]CCCCCCC(=O)N[R2]","129.203","129.1153641","1.59","9","0","1","1","5","43.09","C7H15NO","InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)","AEDIXYWIVPYNBI-UHFFFAOYSA-N" +"1699","CCCCCCCC(N)=O","[R1]CCCCCCCC(=O)N[R2]","143.23","143.131014164","2.13","10","0","1","1","6","43.09","C8H17NO","InChI=1S/C8H17NO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H2,9,10)","LTHCSWBWNVGEFE-UHFFFAOYSA-N" +"1700","CCCCCCCCC(N)=O","[R1]CCCCCCCCC(=O)N[R2]","157.257","157.146664228","2.68","11","0","1","1","7","43.09","C9H19NO","InChI=1S/C9H19NO/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H2,10,11)","GHLZUHZBBNDWHW-UHFFFAOYSA-N" +"1701","CCCCCCCCCC(N)=O","[R1]CCCCCCCCCC(=O)N[R2]","171.284","171.162314292","3.22","12","0","1","1","8","43.09","C10H21NO","InChI=1S/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)","TUTWLYPCGCUWQI-UHFFFAOYSA-N" +"1702","CC(=O)NCCOCCN","[R1]CC(=O)NCCOCCN[R2]","146.19","146.105527688","-1.55","10","0","3","2","5","64.35","C6H14N2O2","InChI=1S/C6H14N2O2/c1-6(9)8-3-5-10-4-2-7/h2-5,7H2,1H3,(H,8,9)","FTRPSIHVAGFJMU-UHFFFAOYSA-N" +"1703","CC(=O)NCCOCCOCCN","[R1]CC(=O)NCCOCCOCCN[R2]","190.243","190.131742436","-1.7","13","0","4","2","8","73.58","C8H18N2O3","InChI=1S/C8H18N2O3/c1-8(11)10-3-5-13-7-6-12-4-2-9/h2-7,9H2,1H3,(H,10,11)","MLKVGKULFLDWJW-UHFFFAOYSA-N" +"1704","CC(=O)NCCOCCOCCOCCN","[R1]CC(=O)NCCOCCOCCOCCN[R2]","234.296","234.157957184","-1.84","16","0","5","2","11","82.81","C10H22N2O4","InChI=1S/C10H22N2O4/c1-10(13)12-3-5-15-7-9-16-8-6-14-4-2-11/h2-9,11H2,1H3,(H,12,13)","XGZGUFMIIFCEPB-UHFFFAOYSA-N" +"1705","CC(=O)N1CCN(CCN)CC1","[R1]CC(=O)N1CCN(CC1)CCN[R2]","171.244","171.137162164","-1.41","12","1","3","1","2","49.57","C8H17N3O","InChI=1S/C8H17N3O/c1-8(12)11-6-4-10(3-2-9)5-7-11/h2-7,9H2,1H3","IEXLKUJTTDIYQW-UHFFFAOYSA-N" +"1706","CC(=O)N1CCNCC1","[R1]CC(=O)N1CCN(CC1)[R2]","128.175","128.094963004","-0.93","9","1","2","1","0","32.34","C6H12N2O","InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3","PKDPUENCROCRCH-UHFFFAOYSA-N" +"1707","CN","[R1]CN[R2]","31.058","31.04219916","-0.71","2","0","1","1","0","26.02","CH5N","InChI=1S/CH5N/c1-2/h2H2,1H3","BAVYZALUXZFZLV-UHFFFAOYSA-N" +"1708","C=C","[R1]/C=C\[R2]","28.054","28.031300128","1.2","2","0","0","0","0","0","C2H4","InChI=1S/C2H4/c1-2/h1-2H2","VGGSQFUCUMXWEO-UHFFFAOYSA-N" +"1709","CCC","[R1]CC([R2])C","44.097","44.062600256","1.84","3","0","0","0","0","0","C3H8","InChI=1S/C3H8/c1-3-2/h3H2,1-2H3","ATUOYWHBWRKTHZ-UHFFFAOYSA-N" +"1710","CCC","[R1]C(C)C[R2]","44.097","44.062600256","1.84","3","0","0","0","0","0","C3H8","InChI=1S/C3H8/c1-3-2/h3H2,1-2H3","ATUOYWHBWRKTHZ-UHFFFAOYSA-N" +"1711","COCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCO[R2]","185.227","185.11642672","-0.27","13","1","5","0","6","49.17","C8H15N3O2","InChI=1S/C8H15N3O2/c1-8-7-11(10-9-8)3-4-13-6-5-12-2/h7H,3-6H2,1-2H3","YGAWRRQZFQGZCQ-UHFFFAOYSA-N" +"1712","CCOCCOCCOCC1=CN(CCOCCOC)N=N1","[R1]CCOCCOCCOCC1=CN(N=N1)CCOCCOC[R2]","317.386","317.195070964","-0.91","22","1","8","0","15","76.86","C14H27N3O5","InChI=1S/C14H27N3O5/c1-3-19-8-9-21-10-11-22-13-14-12-17(16-15-14)4-5-20-7-6-18-2/h12H,3-11,13H2,1-2H3","JDWWYXOVVMNTHD-UHFFFAOYSA-N" +"1713","CC1=CN(CCCCCCO)N=N1","[R1]CC1=CN(N=N1)CCCCCCO[R2]","183.255","183.137162164","0.77","13","1","4","1","6","50.94","C9H17N3O","InChI=1S/C9H17N3O/c1-9-8-12(11-10-9)6-4-2-3-5-7-13/h8,13H,2-7H2,1H3","HOZOHESWDGGHPU-UHFFFAOYSA-N" +"1714","CC1=CN(CCOCCOCCOCCN2C=C(CO)N=N2)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCN2C=C(N=N2)CO[R2]","340.384","340.185903248","-1.87","24","2","10","1","13","109.34","C14H24N6O4","InChI=1S/C14H24N6O4/c1-13-10-19(17-15-13)2-4-22-6-8-24-9-7-23-5-3-20-11-14(12-21)16-18-20/h10-11,21H,2-9,12H2,1H3","FMIPTVYNDCJAIN-UHFFFAOYSA-N" +"1715","CCOCCCOCC","[R1]CCOCCCOCC[R2]","132.203","132.115029752","1.02","9","0","2","0","6","18.46","C7H16O2","InChI=1S/C7H16O2/c1-3-8-6-5-7-9-4-2/h3-7H2,1-2H3","IOQSSIPMPIYMDF-UHFFFAOYSA-N" +"1716","CCOCCCOCCCOCC","[R1]CCOCCCOCCCOCC[R2]","190.283","190.156894564","1.23","13","0","3","0","10","27.69","C10H22O3","InChI=1S/C10H22O3/c1-3-11-7-5-9-13-10-6-8-12-4-2/h3-10H2,1-2H3","GSAJQUMOODCIHD-UHFFFAOYSA-N" +"1717","O=CN1CCC(N2CCNCC2)CC1","[R1]C(=O)N1CCC(CC1)N2CCN(CC2)[R2]","197.282","197.152812228","0.22","14","2","3","1","2","35.58","C10H19N3O","InChI=1S/C10H19N3O/c14-9-12-5-1-10(2-6-12)13-7-3-11-4-8-13/h9-11H,1-8H2","UPZHIRZYGCKZQG-UHFFFAOYSA-N" +"1718","O=CN1CCCN(C2CCNCC2)CC1","[R1]C(=O)N1CCCN(CC1)C2CCN(CC2)[R2]","211.309","211.168462292","0.57","15","2","3","1","2","35.58","C11H21N3O","InChI=1S/C11H21N3O/c15-10-13-6-1-7-14(9-8-13)11-2-4-12-5-3-11/h10-12H,1-9H2","DTVFVWDARLXHTI-UHFFFAOYSA-N" +"1719","O=CN1CCCN(C2CCNCC2)CCC1","[R1]C(=O)N1CCCN(CCC1)C2CCN(CC2)[R2]","225.336","225.184112356","0.93","16","2","3","1","2","35.58","C12H23N3O","InChI=1S/C12H23N3O/c16-11-14-7-1-9-15(10-2-8-14)12-3-5-13-6-4-12/h11-13H,1-10H2","PBPLNFILSMPLNI-UHFFFAOYSA-N" +"1720","O=CN1CC2CC(C1)CN(C1CCNCC1)C2","[R1]C(=O)N1CC2CC(C1)CN(C2)C3CCN(CC3)[R2]","237.347","237.184112356","0.86","17","3","3","1","2","35.58","C13H23N3O","InChI=1S/C13H23N3O/c17-10-15-6-11-5-12(7-15)9-16(8-11)13-1-3-14-4-2-13/h10-14H,1-9H2","FJMZKZGNOZNWPE-UHFFFAOYSA-N" +"1721","O=CN1CC2(C1)CN(C1CCNCC1)C2","[R1]C(=O)N1CC2(C1)CN(C2)C3CCN(CC3)[R2]","209.293","209.152812228","0.11","15","3","3","1","2","35.58","C11H19N3O","InChI=1S/C11H19N3O/c15-9-13-5-11(6-13)7-14(8-11)10-1-3-12-4-2-10/h9-10,12H,1-8H2","LFCGXSPFBKZXCL-UHFFFAOYSA-N" +"1722","O=CN1CCC2(C1)CN(C1CCNCC1)C2","[R1]C(=O)N1CCC2(C1)CN(C2)C3CCN(CC3)[R2]","223.32","223.168462292","0.46","16","3","3","1","2","35.58","C12H21N3O","InChI=1S/C12H21N3O/c16-10-14-6-3-12(7-14)8-15(9-12)11-1-4-13-5-2-11/h10-11,13H,1-9H2","KLDRRTZJIZEPJM-UHFFFAOYSA-N" +"1723","O=CN1CCCN(C2CNC2)CC1","[R1]C(=O)N1CCCN(CC1)C2CN(C2)[R2]","183.255","183.137162164","-0.14","13","2","3","1","2","35.58","C9H17N3O","InChI=1S/C9H17N3O/c13-8-11-2-1-3-12(5-4-11)9-6-10-7-9/h8-10H,1-7H2","JULMRFPUHMJPNX-UHFFFAOYSA-N" +"1724","O=CN1CC2(C1)CN(C1CNC1)C2","[R1]C(=O)N1CC2(C1)CN(C2)C3CN(C3)[R2]","181.239","181.1215121","-0.61","13","3","3","1","2","35.58","C9H15N3O","InChI=1S/C9H15N3O/c13-7-11-3-9(4-11)5-12(6-9)8-1-10-2-8/h7-8,10H,1-6H2","XCHLLEGBQREJAV-UHFFFAOYSA-N" +"1725","O=CN1CCC(CN2CCNCC2)CC1","[R1]C(=O)N1CCC(CC1)CN2CCN(CC2)[R2]","211.309","211.168462292","0.41","15","2","3","1","3","35.58","C11H21N3O","InChI=1S/C11H21N3O/c15-10-14-5-1-11(2-6-14)9-13-7-3-12-4-8-13/h10-12H,1-9H2","CEBPXQFPGUKWFI-UHFFFAOYSA-N" +"1726","O=CN1CC2(CNC2)C1","[R1]C(=O)N1CC2(C1)CN(C2)[R2]","126.159","126.07931294","-0.48","9","2","2","1","1","32.34","C6H10N2O","InChI=1S/C6H10N2O/c9-5-8-3-6(4-8)1-7-2-6/h5,7H,1-4H2","XLSATFKENJHEBK-UHFFFAOYSA-N" +"1727","O=CN1C[C@@H]2C[C@H]1CN2C1CNC1","[R1]C(=O)N1C[C@@H]2C[C@H]1CN2C3CN(C3)[R2]","181.239","181.1215121","-0.23","13","3","3","1","2","35.58","C9H15N3O","InChI=1S/C9H15N3O/c13-6-11-4-8-1-7(11)5-12(8)9-2-10-3-9/h6-10H,1-5H2/t7-,8-/m0/s1","VUHHNXFUEZEQIH-YUMQZZPRSA-N" +"1728","O=CN1C[C@H]2C[C@@H]1CN2C1CNC1","[R1]C(=O)N1C[C@H]2C[C@@H]1CN2C3CN(C3)[R2]","181.239","181.1215121","-0.23","13","3","3","1","2","35.58","C9H15N3O","InChI=1S/C9H15N3O/c13-6-11-4-8-1-7(11)5-12(8)9-2-10-3-9/h6-10H,1-5H2/t7-,8-/m1/s1","VUHHNXFUEZEQIH-HTQZYQBOSA-N" +"1729","O=CN1CCC(C2CNC2)CC1","[R1]C(=O)N1CCC(CC1)C2CN(C2)[R2]","168.24","168.126263132","0.63","12","2","2","1","2","32.34","C9H16N2O","InChI=1S/C9H16N2O/c12-7-11-3-1-8(2-4-11)9-5-10-6-9/h7-10H,1-6H2","QTQJTCBJIVRVRZ-UHFFFAOYSA-N" +"1730","N#CC1(N2CCN(C=O)CC2)CNC1","[R1]C(=O)N1CCN(CC1)C2(CN(C2)[R2])C#N","194.238","194.116761068","-0.92","14","2","4","1","2","59.37","C9H14N4O","InChI=1S/C9H14N4O/c10-5-9(6-11-7-9)13-3-1-12(8-14)2-4-13/h8,11H,1-4,6-7H2","RSGQYNQNHUMTRC-UHFFFAOYSA-N" +"1731","O=CN1CC(N2CCNCC2)C1","[R1]C(=O)N1CC(C1)N2CCN(CC2)[R2]","169.228","169.1215121","-0.5","12","2","3","1","2","35.58","C8H15N3O","InChI=1S/C8H15N3O/c12-7-10-5-8(6-10)11-3-1-9-2-4-11/h7-9H,1-6H2","OUUCSVZJJFPCDS-UHFFFAOYSA-N" +"1732","O=C(CO)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CO[R2]","144.174","144.089877624","-1.59","10","1","3","2","1","52.57","C6H12N2O2","InChI=1S/C6H12N2O2/c9-5-6(10)8-3-1-7-2-4-8/h7,9H,1-5H2","YKZWLZLFBNIZCC-UHFFFAOYSA-N" +"1733","NCCCO","[R1]NCCCO[R2]","75.111","75.068413908","-1.04","5","0","2","2","2","46.25","C3H9NO","InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2","WUGQZFFCHPXWKQ-UHFFFAOYSA-N" +"1734","NCCN","[R1]NCCN[R2]","60.1","60.068748256","-1.66","4","0","2","2","1","52.04","C2H8N2","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","PIICEJLVQHRZGT-UHFFFAOYSA-N" +"1735","NCCCCN","[R1]NCCCCN[R2]","88.154","88.100048384","-0.94","6","0","2","2","3","52.04","C4H12N2","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","KIDHWZJUCRJVML-UHFFFAOYSA-N" +"1736","NCCCCCCN","[R1]NCCCCCCN[R2]","116.208","116.131348512","-0.23","8","0","2","2","5","52.04","C6H16N2","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","NAQMVNRVTILPCV-UHFFFAOYSA-N" +"1737","NCCCCCCCCN","[R1]NCCCCCCCCN[R2]","144.262","144.16264864","0.86","10","0","2","2","7","52.04","C8H20N2","InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2","PWGJDPKCLMLPJW-UHFFFAOYSA-N" +"1738","NCCOCCOCCN","[R1]NCCOCCOCCN[R2]","148.206","148.121177752","-1.95","10","0","4","2","7","70.5","C6H16N2O2","InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","IWBOPFCKHIJFMS-UHFFFAOYSA-N" +"1739","NCCCN","[R1]NCCCN[R2]","74.127","74.08439832","-1.3","5","0","2","2","2","52.04","C3H10N2","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","XFNJVJPLKCPIBV-UHFFFAOYSA-N" +"1740","NCCCO","[R1]OCCCN[R2]","75.111","75.068413908","-1.04","5","0","2","2","2","46.25","C3H9NO","InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2","WUGQZFFCHPXWKQ-UHFFFAOYSA-N" +"1741","NCCCCO","[R1]OCCCCN[R2]","89.138","89.084063972","-0.68","6","0","2","2","3","46.25","C4H11NO","InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2","BLFRQYKZFKYQLO-UHFFFAOYSA-N" +"1742","NCCCCCO","[R1]OCCCCCN[R2]","103.165","103.099714036","-0.33","7","0","2","2","4","46.25","C5H13NO","InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2","LQGKDMHENBFVRC-UHFFFAOYSA-N" +"1743","NCCCCCCO","[R1]OCCCCCCN[R2]","117.192","117.1153641","0.03","8","0","2","2","5","46.25","C6H15NO","InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2","SUTWPJHCRAITLU-UHFFFAOYSA-N" +"1744","NCCOCCOCCO","[R1]OCCOCCOCCN[R2]","149.19","149.10519334","-1.69","10","0","4","2","7","64.71","C6H15NO3","InChI=1S/C6H15NO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-7H2","ASDQMECUMYIVBG-UHFFFAOYSA-N" +"1745","NCCOCCO","[R1]OCCOCCN[R2]","105.137","105.078978592","-1.55","7","0","3","2","4","55.48","C4H11NO2","InChI=1S/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2","GIAFURWZWWWBQT-UHFFFAOYSA-N" +"1746","NCCOCCOCCOCCO","[R1]OCCOCCOCCOCCN[R2]","193.243","193.131408088","-1.84","13","0","5","2","10","73.94","C8H19NO4","InChI=1S/C8H19NO4/c9-1-3-11-5-7-13-8-6-12-4-2-10/h10H,1-9H2","ANOJXMUSDYSKET-UHFFFAOYSA-N" +"1747","CC(N)CCO","[R1]OCCC(C)N[R2]","89.138","89.084063972","-0.61","6","0","2","2","2","46.25","C4H11NO","InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3","AGMZSYQMSHMXLT-UHFFFAOYSA-N" +"1748","CCCCCCCNC=O","[R1]C(=O)NCCCCCCC[R2]","143.23","143.131014164","3.02","10","0","1","1","7","29.1","C8H17NO","InChI=1S/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)","YAUHDTOEJHVKJO-UHFFFAOYSA-N" +"1749","CCCCCCN","[R1]CCCCCCN[R2]","101.193","101.12044948","1.62","7","0","1","1","4","26.02","C6H15N","InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3","BMVXCPBXGZKUPN-UHFFFAOYSA-N" +"1750","CCN","[R1]CCN[R2]","45.085","45.057849224","-0.35","3","0","1","1","0","26.02","C2H7N","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","QUSNBJAOOMFDIB-UHFFFAOYSA-N" +"1751","C1CNC1","[R1]C1CN(C1)[R2]","57.096","57.057849224","-0.07","4","1","1","1","0","12.03","C3H7N","InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2","HONIICLYMWZJFZ-UHFFFAOYSA-N" +"1752","CN1CCN(CCC2CNC2)CC1","[R1]C1(CN(C1)[R2])CCN2CCN(CC2)C","183.299","183.173547672","0.03","13","2","3","1","3","18.51","C10H21N3","InChI=1S/C10H21N3/c1-12-4-6-13(7-5-12)3-2-10-8-11-9-10/h10-11H,2-9H2,1H3","BZCCKYUASUQBEL-UHFFFAOYSA-N" +"1753","O=CCCCCCCCCCCCO","[R1]C(=O)CCCCCCCCCCCO[R2]","200.322","200.177630008","3.3","14","0","2","1","11","37.3","C12H24O2","InChI=1S/C12H24O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h11,14H,1-10,12H2","XKBXXRNKFGIWNV-UHFFFAOYSA-N" +"1754","O=CCCCCCCCCCCCCCO","[R1]C(=O)CCCCCCCCCCCCCO[R2]","228.376","228.208930136","4.38","16","0","2","1","13","37.3","C14H28O2","InChI=1S/C14H28O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h13,16H,1-12,14H2","GMGMCTIUFDGQLA-UHFFFAOYSA-N" +"1755","O=CCCCCCCCCCCCCCCCO","[R1]C(=O)CCCCCCCCCCCCCCCO[R2]","256.43","256.240230264","5.46","18","0","2","1","15","37.3","C16H32O2","InChI=1S/C16H32O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h15,18H,1-14,16H2","NPNZIZYGFQAUKD-UHFFFAOYSA-N" +"1756","O=CCCCCCCCCCCCCCCCCCO","[R1]C(=O)CCCCCCCCCCCCCCCCCO[R2]","284.484","284.271530392","6.55","20","0","2","1","17","37.3","C18H36O2","InChI=1S/C18H36O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h17,20H,1-16,18H2","DURILPAUBPCCDX-UHFFFAOYSA-N" +"1757","O=CCOCCO","[R1]C(=O)COCCO[R2]","104.105","104.047344116","-1.08","7","0","3","1","4","46.53","C4H8O3","InChI=1S/C4H8O3/c5-1-3-7-4-2-6/h1,6H,2-4H2","DSGGHBUAHUMMHN-UHFFFAOYSA-N" +"1758","O=CCCOCCO","[R1]C(=O)CCOCCO[R2]","118.132","118.06299418","-1.17","8","0","3","1","5","46.53","C5H10O3","InChI=1S/C5H10O3/c6-2-1-4-8-5-3-7/h2,7H,1,3-5H2","GNSPBEKHJNYOTG-UHFFFAOYSA-N" +"1759","O=CCCOCCOCCCO","[R1]C(=O)CCOCCOCCCO[R2]","176.212","176.104858992","-0.96","12","0","4","1","9","55.76","C8H16O4","InChI=1S/C8H16O4/c9-3-1-5-11-7-8-12-6-2-4-10/h3,10H,1-2,4-8H2","OVXSZTKVFDRODE-UHFFFAOYSA-N" +"1760","CC1=CC=C(C2CCNCC2)C=C1","[R1]CC1=CC=C(C=C1)C2CCN(CC2)[R2]","175.275","175.136099544","2.4","13","2","1","1","1","12.03","C12H17N","InChI=1S/C12H17N/c1-10-2-4-11(5-3-10)12-6-8-13-9-7-12/h2-5,12-13H,6-9H2,1H3","UWILYNPREMNRTF-UHFFFAOYSA-N" +"1761","CC1CCNC1","[R1]CC1CCN(C1)[R2]","85.15","85.089149352","0.72","6","1","1","1","0","12.03","C5H11N","InChI=1S/C5H11N/c1-5-2-3-6-4-5/h5-6H,2-4H2,1H3","KYINPWAJIVTFBW-UHFFFAOYSA-N" +"1762","CC1CC2(CNC2)C1","[R1]CC1CC2(C1)CN(C2)[R2]","111.188","111.104799416","0.97","8","2","1","1","0","12.03","C7H13N","InChI=1S/C7H13N/c1-6-2-7(3-6)4-8-5-7/h6,8H,2-5H2,1H3","WTCFBROQCNCRKV-UHFFFAOYSA-N" +"1763","O=CCC1=CC=C(N2CCNCC2)C=C1","[R1]C(=O)CC1=CC=C(C=C1)N2CCN(CC2)[R2]","204.273","204.126263132","0.79","15","2","3","1","3","32.34","C12H16N2O","InChI=1S/C12H16N2O/c15-10-5-11-1-3-12(4-2-11)14-8-6-13-7-9-14/h1-4,10,13H,5-9H2","STSRIQNUWRXCOA-UHFFFAOYSA-N" +"1764","O=CCC1CCNCC1","[R1]C(=O)CC1CCN(CC1)[R2]","127.187","127.099714036","-0.02","9","1","2","1","2","29.1","C7H13NO","InChI=1S/C7H13NO/c9-6-3-7-1-4-8-5-2-7/h6-8H,1-5H2","UHPODXWWSMJMMM-UHFFFAOYSA-N" +"1765","O=CCC1CCNC1","[R1]C(=O)CC1CCN(C1)[R2]","113.16","113.084063972","-0.38","8","1","2","1","2","29.1","C6H11NO","InChI=1S/C6H11NO/c8-4-2-6-1-3-7-5-6/h4,6-7H,1-3,5H2","NXWTTWZLCRFKNW-UHFFFAOYSA-N" +"1766","O=CCC1CNC1","[R1]C(=O)CC1CN(C1)[R2]","99.133","99.068413908","-0.74","7","1","2","1","2","29.1","C5H9NO","InChI=1S/C5H9NO/c7-2-1-5-3-6-4-5/h2,5-6H,1,3-4H2","WWMGHXIFPOPXSH-UHFFFAOYSA-N" +"1767","O=CCC1CC2(CNC2)C1","[R1]C(=O)CC1CC2(C1)CN(C2)[R2]","139.198","139.099714036","-0.14","10","2","2","1","2","29.1","C8H13NO","InChI=1S/C8H13NO/c10-2-1-7-3-8(4-7)5-9-6-8/h2,7,9H,1,3-6H2","CSFCHYVFWYQVMR-UHFFFAOYSA-N" +"1768","O=CC1=CC=C(C2CCNCC2)C=C1","[R1]C(=O)C1=CC=C(C=C1)C2CCN(CC2)[R2]","189.258","189.1153641","1.5","14","2","2","1","2","29.1","C12H15NO","InChI=1S/C12H15NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-4,9,12-13H,5-8H2","LQIMSVVWWBJMKQ-UHFFFAOYSA-N" +"1769","O=CC1CCNC1","[R1]C(=O)C1CCN(C1)[R2]","99.133","99.068413908","-0.6","7","1","2","1","1","29.1","C5H9NO","InChI=1S/C5H9NO/c7-4-5-1-2-6-3-5/h4-6H,1-3H2","KDOLGICVVPEEHO-UHFFFAOYSA-N" +"1770","O=CC1CC2(CNC2)C1","[R1]C(=O)C1CC2(C1)CN(C2)[R2]","125.171","125.084063972","-0.36","9","2","2","1","1","29.1","C7H11NO","InChI=1S/C7H11NO/c9-3-6-1-7(2-6)4-8-5-7/h3,6,8H,1-2,4-5H2","DGFOXGKHFWJQBY-UHFFFAOYSA-N" +"1771","CC(=O)NCCNC(C)=O","[R1]CC(=O)NCCNC(=O)C[R2]","144.174","144.089877624","-1.14","10","0","2","2","3","58.2","C6H12N2O2","InChI=1S/C6H12N2O2/c1-5(9)7-3-4-8-6(2)10/h3-4H2,1-2H3,(H,7,9)(H,8,10)","WNYIBZHOMJZDKN-UHFFFAOYSA-N" +"1772","CC(=O)NCCCNC(C)=O","[R1]CC(=O)NCCCNC(=O)C[R2]","158.201","158.105527688","-0.79","11","0","2","2","4","58.2","C7H14N2O2","InChI=1S/C7H14N2O2/c1-6(10)8-4-3-5-9-7(2)11/h3-5H2,1-2H3,(H,8,10)(H,9,11)","ZKNABVGKDQELOH-UHFFFAOYSA-N" +"1773","CC(=O)NCCCCNC(C)=O","[R1]CC(=O)NCCCCNC(=O)C[R2]","172.228","172.121177752","-0.43","12","0","2","2","5","58.2","C8H16N2O2","InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12)","KFBMJMUYUQWEOA-UHFFFAOYSA-N" +"1774","CC(=O)NCCCCCCNC(C)=O","[R1]CC(=O)NCCCCCCNC(=O)C[R2]","200.282","200.15247788","0.28","14","0","2","2","7","58.2","C10H20N2O2","InChI=1S/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)","BNQSTAOJRULKNX-UHFFFAOYSA-N" +"1775","CC(=O)NCCCCCCCCNC(C)=O","[R1]CC(=O)NCCCCCCCCNC(=O)C[R2]","228.336","228.183778008","1.37","16","0","2","2","9","58.2","C12H24N2O2","InChI=1S/C12H24N2O2/c1-11(15)13-9-7-5-3-4-6-8-10-14-12(2)16/h3-10H2,1-2H3,(H,13,15)(H,14,16)","UGFBHJIHDZREFU-UHFFFAOYSA-N" +"1776","CC(=O)NCCCCCCCCCCNC(C)=O","[R1]CC(=O)NCCCCCCCCCCNC(=O)C[R2]","256.39","256.215078136","2.45","18","0","2","2","11","58.2","C14H28N2O2","InChI=1S/C14H28N2O2/c1-13(17)15-11-9-7-5-3-4-6-8-10-12-16-14(2)18/h3-12H2,1-2H3,(H,15,17)(H,16,18)","ZXGNDEDCKFURJV-UHFFFAOYSA-N" +"1777","CCC(=O)NCCNC(C)=O","[R1]CCC(=O)NCCNC(=O)C[R2]","158.201","158.105527688","-0.67","11","0","2","2","4","58.2","C7H14N2O2","InChI=1S/C7H14N2O2/c1-3-7(11)9-5-4-8-6(2)10/h3-5H2,1-2H3,(H,8,10)(H,9,11)","RWLCUOOKQMRUPS-UHFFFAOYSA-N" +"1778","CCC(=O)NCCCNC(C)=O","[R1]CCC(=O)NCCCNC(=O)C[R2]","172.228","172.121177752","-0.32","12","0","2","2","5","58.2","C8H16N2O2","InChI=1S/C8H16N2O2/c1-3-8(12)10-6-4-5-9-7(2)11/h3-6H2,1-2H3,(H,9,11)(H,10,12)","XVKSARSRWRQICD-UHFFFAOYSA-N" +"1779","CCC(=O)NCCCCNC(C)=O","[R1]CCC(=O)NCCCCNC(=O)C[R2]","186.255","186.136827816","0.04","13","0","2","2","6","58.2","C9H18N2O2","InChI=1S/C9H18N2O2/c1-3-9(13)11-7-5-4-6-10-8(2)12/h3-7H2,1-2H3,(H,10,12)(H,11,13)","QDLQFKFRXFRHSP-UHFFFAOYSA-N" +"1780","CCC(=O)NCCCCCNC(C)=O","[R1]CCC(=O)NCCCCCNC(=O)C[R2]","200.282","200.15247788","0.4","14","0","2","2","7","58.2","C10H20N2O2","InChI=1S/C10H20N2O2/c1-3-10(14)12-8-6-4-5-7-11-9(2)13/h3-8H2,1-2H3,(H,11,13)(H,12,14)","VPLZRTJTSUQRDW-UHFFFAOYSA-N" +"1781","CCC(=O)NCCOCCNC(C)=O","[R1]CCC(=O)NCCOCCNC(=O)C[R2]","202.254","202.131742436","-0.82","14","0","3","2","7","67.43","C9H18N2O3","InChI=1S/C9H18N2O3/c1-3-9(13)11-5-7-14-6-4-10-8(2)12/h3-7H2,1-2H3,(H,10,12)(H,11,13)","TTYHFRLSTFXKQR-UHFFFAOYSA-N" +"1782","CCC(=O)NCCOCCOCCNC(C)=O","[R1]CCC(=O)NCCOCCOCCNC(=O)C[R2]","246.307","246.157957184","-0.97","17","0","4","2","10","76.66","C11H22N2O4","InChI=1S/C11H22N2O4/c1-3-11(15)13-5-7-17-9-8-16-6-4-12-10(2)14/h3-9H2,1-2H3,(H,12,14)(H,13,15)","ULGUJCAFXWTMJG-UHFFFAOYSA-N" +"1783","CCC(=O)NCCOCCOCCOCCNC(C)=O","[R1]CCC(=O)NCCOCCOCCOCCNC(=O)C[R2]","290.36","290.184171932","-1.12","20","0","5","2","13","85.89","C13H26N2O5","InChI=1S/C13H26N2O5/c1-3-13(17)15-5-7-19-9-11-20-10-8-18-6-4-14-12(2)16/h3-11H2,1-2H3,(H,14,16)(H,15,17)","YJUWWGNERMWNHK-UHFFFAOYSA-N" +"1784","CC(=O)NCC=O","[R1]C(=O)CNC(=O)C[R2]","101.105","101.047678464","-0.93","7","0","2","1","2","46.17","C4H7NO2","InChI=1S/C4H7NO2/c1-4(7)5-2-3-6/h3H,2H2,1H3,(H,5,7)","KCRRYOSHXIMXSZ-UHFFFAOYSA-N" +"1785","CC(=O)NCCC=O","[R1]C(=O)CCNC(=O)C[R2]","115.132","115.063328528","-1.03","8","0","2","1","3","46.17","C5H9NO2","InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)","ARJPPNFIEQKVBB-UHFFFAOYSA-N" +"1786","CC(=O)NCCCC=O","[R1]C(=O)CCCNC(=O)C[R2]","129.159","129.078978592","-0.67","9","0","2","1","4","46.17","C6H11NO2","InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)","DDSLGZOYEPKPSJ-UHFFFAOYSA-N" +"1787","CC(=O)NCCCCC=O","[R1]C(=O)CCCCNC(=O)C[R2]","143.186","143.094628656","-0.31","10","0","2","1","5","46.17","C7H13NO2","InChI=1S/C7H13NO2/c1-7(10)8-5-3-2-4-6-9/h6H,2-5H2,1H3,(H,8,10)","CMKXYMURJCKXEU-UHFFFAOYSA-N" +"1788","CC(=O)NCCCCCC=O","[R1]C(=O)CCCCCNC(=O)C[R2]","157.213","157.11027872","0.05","11","0","2","1","6","46.17","C8H15NO2","InChI=1S/C8H15NO2/c1-8(11)9-6-4-2-3-5-7-10/h7H,2-6H2,1H3,(H,9,11)","LKNUIOZKLGQZEF-UHFFFAOYSA-N" +"1789","CC(=O)NCCCCCCCC=O","[R1]C(=O)CCCCCCCNC(=O)C[R2]","185.267","185.141578848","1.13","13","0","2","1","8","46.17","C10H19NO2","InChI=1S/C10H19NO2/c1-10(13)11-8-6-4-2-3-5-7-9-12/h9H,2-8H2,1H3,(H,11,13)","MCEDGEZMTOLISW-UHFFFAOYSA-N" +"1790","CC(=O)NCCCCCCCCC=O","[R1]C(=O)CCCCCCCCNC(=O)C[R2]","199.294","199.157228912","1.67","14","0","2","1","9","46.17","C11H21NO2","InChI=1S/C11H21NO2/c1-11(14)12-9-7-5-3-2-4-6-8-10-13/h10H,2-9H2,1H3,(H,12,14)","PCAYNDWCAWUECR-UHFFFAOYSA-N" +"1791","CC(=O)NCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCNC(=O)C[R2]","213.321","213.172878976","2.21","15","0","2","1","10","46.17","C12H23NO2","InChI=1S/C12H23NO2/c1-12(15)13-10-8-6-4-2-3-5-7-9-11-14/h11H,2-10H2,1H3,(H,13,15)","JQKBWUJBHGOXKD-UHFFFAOYSA-N" +"1792","CC(=O)NCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCNC(=O)C[R2]","227.348","227.18852904","2.75","16","0","2","1","11","46.17","C13H25NO2","InChI=1S/C13H25NO2/c1-13(16)14-11-9-7-5-3-2-4-6-8-10-12-15/h12H,2-11H2,1H3,(H,14,16)","BVCUSMWLJJDLQZ-UHFFFAOYSA-N" +"1793","CCCN","[R1]CCCN[R2]","59.112","59.073499288","0.18","4","0","1","1","1","26.02","C3H9N","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","WGYKZJWCGVVSQN-UHFFFAOYSA-N" +"1794","NC1CCNCC1","[R1]N1CCC(CC1)N[R2]","100.165","100.100048384","-0.59","7","1","2","2","0","38.05","C5H12N2","InChI=1S/C5H12N2/c6-5-1-3-7-4-2-5/h5,7H,1-4,6H2","BCIIMDOZSUCSEN-UHFFFAOYSA-N" +"1795","C1CC(C2CNC2)CCN1","[R1]N1CCC(CC1)C2CN(C2)[R2]","140.23","140.131348512","0.14","10","2","2","2","1","24.06","C8H16N2","InChI=1S/C8H16N2/c1-3-9-4-2-7(1)8-5-10-6-8/h7-10H,1-6H2","BXGJTOWQMBDJGT-UHFFFAOYSA-N" +"1796","C1CC(C2CCNCC2)CCN1","[R1]N1CCC(CC1)C2CCN(CC2)[R2]","168.284","168.16264864","0.86","12","2","2","2","1","24.06","C10H20N2","InChI=1S/C10H20N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h9-12H,1-8H2","PRNRUOJLUPUJDN-UHFFFAOYSA-N" +"1797","NC1CC2(CCNCC2)C1","[R1]N1CCC2(CC1)CC(C2)N[R2]","140.23","140.131348512","0.01","10","2","2","2","0","38.05","C8H16N2","InChI=1S/C8H16N2/c9-7-5-8(6-7)1-3-10-4-2-8/h7,10H,1-6,9H2","LQZWTOSNZDCFCP-UHFFFAOYSA-N" +"1798","NC1CCC2(CCNCC2)CC1","[R1]N1CCC2(CCC(CC2)N[R2])CC1","168.284","168.16264864","0.73","12","2","2","2","0","38.05","C10H20N2","InChI=1S/C10H20N2/c11-9-1-3-10(4-2-9)5-7-12-8-6-10/h9,12H,1-8,11H2","DDFMKJGKLXQGTG-UHFFFAOYSA-N" +"1799","NC1CCC2(CC1)CNC2","[R1]N1CC2(C1)CCC(CC2)N[R2]","140.23","140.131348512","0.01","10","2","2","2","0","38.05","C8H16N2","InChI=1S/C8H16N2/c9-7-1-3-8(4-2-7)5-10-6-8/h7,10H,1-6,9H2","QKNQYXKYXHFEMP-UHFFFAOYSA-N" +"1800","NC1CC2(CNC2)C1","[R1]N1CC2(C1)CC(C2)N[R2]","112.176","112.100048384","-0.7","8","2","2","2","0","38.05","C6H12N2","InChI=1S/C6H12N2/c7-5-1-6(2-5)3-8-4-6/h5,8H,1-4,7H2","LWEPLASGBUWJDR-UHFFFAOYSA-N" +"1801","CCCCCCCCCCCN","[R1]CCCCCCCCCCCN[R2]","171.328","171.1986998","4.33","12","0","1","1","9","26.02","C11H25N","InChI=1S/C11H25N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-12H2,1H3","QFKMMXYLAPZKIB-UHFFFAOYSA-N" +"1802","CCCN1CCN(CCCCCCO)CC1","[R1]CCCN1CCN(CC1)CCCCCCO[R2]","228.38","228.220163516","1.71","16","1","3","1","8","26.71","C13H28N2O","InChI=1S/C13H28N2O/c1-2-7-14-9-11-15(12-10-14)8-5-3-4-6-13-16/h16H,2-13H2,1H3","KDFAVSWJCOUJJZ-UHFFFAOYSA-N" +"1803","CCCN1CCN(CCOCCOCCO)CC1","[R1]CCCN1CCN(CC1)CCOCCOCCO[R2]","260.378","260.209992756","-0.01","18","1","5","1","10","45.17","C13H28N2O3","InChI=1S/C13H28N2O3/c1-2-3-14-4-6-15(7-5-14)8-10-17-12-13-18-11-9-16/h16H,2-13H2,1H3","UDBXHHYPDONXFQ-UHFFFAOYSA-N" +"1804","CCCN(C)CCOCCOCCO","[R1]CCCN(C)CCOCCOCCO[R2]","205.298","205.167793596","0.18","14","0","4","1","10","41.93","C10H23NO3","InChI=1S/C10H23NO3/c1-3-4-11(2)5-7-13-9-10-14-8-6-12/h12H,3-10H2,1-2H3","WGEIFZBNXOFSJP-UHFFFAOYSA-N" +"1806","NCCOCCC=O","[R1]C(=O)CCOCCN[R2]","117.148","117.078978592","-1.43","8","0","3","1","5","52.32","C5H11NO2","InChI=1S/C5H11NO2/c6-2-5-8-4-1-3-7/h3H,1-2,4-6H2","FMMSVMUEFGAAEJ-UHFFFAOYSA-N" +"1807","NCCOCCC(=O)NCCC=O","[R1]C(=O)CCNC(=O)CCOCCN[R2]","188.227","188.116092372","-2.18","13","0","4","2","8","81.42","C8H16N2O3","InChI=1S/C8H16N2O3/c9-3-7-13-6-2-8(12)10-4-1-5-11/h5H,1-4,6-7,9H2,(H,10,12)","BEPBVBPNKSSQLY-UHFFFAOYSA-N" +"1808","NCCOCCC(=O)NCCCC=O","[R1]C(=O)CCCNC(=O)CCOCCN[R2]","202.254","202.131742436","-1.82","14","0","4","2","9","81.42","C9H18N2O3","InChI=1S/C9H18N2O3/c10-4-8-14-7-3-9(13)11-5-1-2-6-12/h6H,1-5,7-8,10H2,(H,11,13)","OYOFIGOYINMSNM-UHFFFAOYSA-N" +"1809","NCCOCCC(=O)NCCCCC=O","[R1]C(=O)CCCCNC(=O)CCOCCN[R2]","216.281","216.1473925","-1.47","15","0","4","2","10","81.42","C10H20N2O3","InChI=1S/C10H20N2O3/c11-5-9-15-8-4-10(14)12-6-2-1-3-7-13/h7H,1-6,8-9,11H2,(H,12,14)","AYMOJEBVAWYXFT-UHFFFAOYSA-N" +"1810","NCCOCCC(=O)NCCCCCC=O","[R1]C(=O)CCCCCNC(=O)CCOCCN[R2]","230.308","230.163042564","-1.11","16","0","4","2","11","81.42","C11H22N2O3","InChI=1S/C11H22N2O3/c12-6-10-16-9-5-11(15)13-7-3-1-2-4-8-14/h8H,1-7,9-10,12H2,(H,13,15)","AZKLMGCWOUYGTE-UHFFFAOYSA-N" +"1811","NCCOCCC(=O)NCCCCCCC=O","C(CCCNC(=O)CCOCCN)CCC=O","244.335","244.178692628","-0.57","17","0","4","2","12","81.42","C12H24N2O3","InChI=1S/C12H24N2O3/c13-7-11-17-10-6-12(16)14-8-4-2-1-3-5-9-15/h9H,1-8,10-11,13H2,(H,14,16)","JYMOGLGNJFCDPA-UHFFFAOYSA-N" +"1812","NCCOCCC(=O)NCCOCCC=O","[R1]C(=O)CCOCCNC(=O)CCOCCN[R2]","232.28","232.14230712","-2.33","16","0","5","2","11","90.65","C10H20N2O4","InChI=1S/C10H20N2O4/c11-3-8-16-7-2-10(14)12-4-9-15-6-1-5-13/h5H,1-4,6-9,11H2,(H,12,14)","OGPVTQJVVRFJIJ-UHFFFAOYSA-N" +"1813","NCCOCCC(=O)NCCOCCOCCC=O","[R1]C(=O)CCOCCOCCNC(=O)CCOCCN[R2]","276.333","276.168521868","-2.48","19","0","6","2","14","99.88","C12H24N2O5","InChI=1S/C12H24N2O5/c13-3-8-18-7-2-12(16)14-4-9-19-11-10-17-6-1-5-15/h5H,1-4,6-11,13H2,(H,14,16)","LSKXXJIHKIFYFO-UHFFFAOYSA-N" +"1814","NCCOCCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCOCCN[R2]","243.307","243.158291532","-2.09","17","1","5","1","7","75.87","C11H21N3O3","InChI=1S/C11H21N3O3/c12-2-10-17-9-1-11(16)14-5-3-13(4-6-14)7-8-15/h8H,1-7,9-10,12H2","MMGOHRRYOCFZTJ-UHFFFAOYSA-N" +"1815","NCCOCCOCCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCOCCOCCN[R2]","287.36","287.18450628","-2.24","20","1","6","1","10","85.1","C13H25N3O4","InChI=1S/C13H25N3O4/c14-2-10-20-12-11-19-9-1-13(18)16-5-3-15(4-6-16)7-8-17/h8H,1-7,9-12,14H2","LMMUUNBVRKTZJI-UHFFFAOYSA-N" +"1816","NCCOCCOCCOCCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCOCCOCCOCCN[R2]","331.413","331.210721028","-2.38","23","1","7","1","13","94.33","C15H29N3O5","InChI=1S/C15H29N3O5/c16-2-10-22-12-14-23-13-11-21-9-1-15(20)18-5-3-17(4-6-18)7-8-19/h8H,1-7,9-14,16H2","DUHQYJDVZILFQB-UHFFFAOYSA-N" +"1817","NCCOCCOCCOCCOCCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCOCCOCCOCCOCCN[R2]","375.466","375.236935776","-2.53","26","1","8","1","16","103.56","C17H33N3O6","InChI=1S/C17H33N3O6/c18-2-10-24-12-14-26-16-15-25-13-11-23-9-1-17(22)20-5-3-19(4-6-20)7-8-21/h8H,1-7,9-16,18H2","QTSMXQKYVHFDQW-UHFFFAOYSA-N" +"1818","NCCOCCOCCC(=O)NCCOCCC=O","[R1]C(=O)CCOCCNC(=O)CCOCCOCCN[R2]","276.333","276.168521868","-2.48","19","0","6","2","14","99.88","C12H24N2O5","InChI=1S/C12H24N2O5/c13-3-8-19-11-10-18-7-2-12(16)14-4-9-17-6-1-5-15/h5H,1-4,6-11,13H2,(H,14,16)","YTMSMXHQQFSSQQ-UHFFFAOYSA-N" +"1819","NCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCN[R2]","205.254","205.131408088","-1.72","14","0","5","1","11","70.78","C9H19NO4","InChI=1S/C9H19NO4/c10-2-5-13-7-9-14-8-6-12-4-1-3-11/h3H,1-2,4-10H2","PGRFVPHGKLDGEE-UHFFFAOYSA-N" +"1820","CCCCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCCC[R2]","212.293","212.15247788","0.43","15","1","3","0","5","40.62","C11H20N2O2","InChI=1S/C11H20N2O2/c1-2-3-4-11(15)13-7-5-12(6-8-13)9-10-14/h10H,2-9H2,1H3","JKCBYHVDYCTUON-UHFFFAOYSA-N" +"1821","O=CCCCCNC(=O)CN1C=C(CO)N=N1","[R1]C(=O)CCCCNC(=O)CN1C=C(N=N1)CO[R2]","240.263","240.122240372","-1.57","17","1","6","2","8","97.11","C10H16N4O3","InChI=1S/C10H16N4O3/c15-5-3-1-2-4-11-10(17)7-14-6-9(8-16)12-13-14/h5-6,16H,1-4,7-8H2,(H,11,17)","SRBXKKOIQBPATN-UHFFFAOYSA-N" +"1822","NCCOCCOCCC=O","[R1]C(=O)CCOCCOCCN[R2]","161.201","161.10519334","-1.58","11","0","4","1","8","61.55","C7H15NO3","InChI=1S/C7H15NO3/c8-2-5-11-7-6-10-4-1-3-9/h3H,1-2,4-8H2","RSIPSQXYRVJWIX-UHFFFAOYSA-N" +"1823","NC(=O)CCCC1=C[NH]N=N1","[R1]N1C=C(N=N1)CCCC(=O)N[R2]","154.173","154.08546094","-0.83","11","1","3","2","4","84.66","C6H10N4O","InChI=1S/C6H10N4O/c7-6(11)3-1-2-5-4-8-10-9-5/h4H,1-3H2,(H2,7,11)(H,8,9,10)","ANCQFCNQJKOPSA-UHFFFAOYSA-N" +"1824","NCCOCCOCC1=C[NH]N=N1","[R1]N1C=C(N=N1)COCCOCCN[R2]","186.215","186.111675688","-1.73","13","1","5","2","7","86.05","C7H14N4O2","InChI=1S/C7H14N4O2/c8-1-2-12-3-4-13-6-7-5-9-11-10-7/h5H,1-4,6,8H2,(H,9,10,11)","INKNHOXKIWXLOG-UHFFFAOYSA-N" +"1825","CC(=O)NCCN","[R1]CC(=O)NCCN[R2]","102.137","102.07931294","-1.4","7","0","2","2","2","55.12","C4H10N2O","InChI=1S/C4H10N2O/c1-4(7)6-3-2-5/h2-3,5H2,1H3,(H,6,7)","DAKZISABEDGGSV-UHFFFAOYSA-N" +"1826","CC(=O)NCCCCCN","[R1]CC(=O)NCCCCCN[R2]","144.218","144.126263132","-0.33","10","0","2","2","5","55.12","C7H16N2O","InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)","RMOIHHAKNOFHOE-UHFFFAOYSA-N" +"1827","CC(=O)NCCCCCCCCN","[R1]CC(=O)NCCCCCCCCN[R2]","186.299","186.173213324","1.11","13","0","2","2","8","55.12","C10H22N2O","InChI=1S/C10H22N2O/c1-10(13)12-9-7-5-3-2-4-6-8-11/h2-9,11H2,1H3,(H,12,13)","GWPUBAZPNRZCKG-UHFFFAOYSA-N" +"1828","C#CCOCCC=O","[R1]C(=O)CCOCC#C[R2]","112.128","112.052429496","-0.37","8","0","2","0","4","26.3","C6H8O2","InChI=1S/C6H8O2/c1-2-5-8-6-3-4-7/h1,4H,3,5-6H2","ACFCJNZSJSCCHG-UHFFFAOYSA-N" +"1829","O=CCCOCCOCCO","[R1]C(=O)CCOCCOCCO[R2]","162.185","162.089208928","-1.32","11","0","4","1","8","55.76","C7H14O4","InChI=1S/C7H14O4/c8-2-1-4-10-6-7-11-5-3-9/h2,9H,1,3-7H2","ZKSBNGIEOHASBD-UHFFFAOYSA-N" +"1830","O=CCCOCCOCCOCCO","[R1]C(=O)CCOCCOCCOCCO[R2]","206.238","206.115423676","-1.47","14","0","5","1","11","64.99","C9H18O5","InChI=1S/C9H18O5/c10-2-1-4-12-6-8-14-9-7-13-5-3-11/h2,11H,1,3-9H2","WIGPMJSXLFKUQC-UHFFFAOYSA-N" +"1831","CC(=O)NCCOCCOCCNC(=O)C1CCNCC1","[R1]CC(=O)NCCOCCOCCNC(=O)C1CCN(CC1)[R2]","301.387","301.200156344","-1.41","21","1","5","3","10","88.69","C14H27N3O4","InChI=1S/C14H27N3O4/c1-12(18)16-6-8-20-10-11-21-9-7-17-14(19)13-2-4-15-5-3-13/h13,15H,2-11H2,1H3,(H,16,18)(H,17,19)","WKHOYEIQDGICBU-UHFFFAOYSA-N" +"1832","CCCOCCCOCCCCN","[R1]NCCCCOCCCOCCC[R2]","189.299","189.172878976","0.96","13","0","3","1","10","44.48","C10H23NO2","InChI=1S/C10H23NO2/c1-2-7-12-9-5-10-13-8-4-3-6-11/h2-11H2,1H3","GANLLXCSAIFQCW-UHFFFAOYSA-N" +"1833","NC(=O)COCCOCCCCCCC=O","[R1]C(=O)CCCCCCOCCOCC(=O)N[R2]","231.292","231.147058152","-0.08","16","0","4","1","12","78.62","C11H21NO4","InChI=1S/C11H21NO4/c12-11(14)10-16-9-8-15-7-5-3-1-2-4-6-13/h6H,1-5,7-10H2,(H2,12,14)","XIKFUGQYVDZTGR-UHFFFAOYSA-N" +"1834","COCCOCCCCCCC=O","[R1]C(=O)CCCCCCOCCOC[R2]","188.267","188.1412445","0.98","13","0","3","0","10","35.53","C10H20O3","InChI=1S/C10H20O3/c1-12-9-10-13-8-6-4-2-3-5-7-11/h7H,2-6,8-10H2,1H3","KBXMMYUGUUHDBJ-UHFFFAOYSA-N" +"1835","CCCCCCOCCOCC(N)=O","[R1]CCCCCCOCCOCC(=O)N[R2]","203.282","203.152143532","1.21","14","0","3","1","10","61.55","C10H21NO3","InChI=1S/C10H21NO3/c1-2-3-4-5-6-13-7-8-14-9-10(11)12/h2-9H2,1H3,(H2,11,12)","AOENKGUBNQUMAZ-UHFFFAOYSA-N" +"1836","NCCCC=O","[R1]C(=O)CCCN[R2]","87.122","87.068413908","-0.92","6","0","2","1","3","43.09","C4H9NO","InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2","DZQLQEYLEYWJIB-UHFFFAOYSA-N" +"1837","C=O","[R1]C(=O)[R2]","30.026","30.010564684","1.24","2","0","1","0","0","17.07","CH2O","InChI=1S/CH2O/c1-2/h1H2","WSFSSNUMVMOOMR-UHFFFAOYSA-N" +"1838","CN1CCN(C(=O)CC=O)CC1","[R1]C(=O)CC(=O)N1CCN(CC1)C[R2]","170.212","170.105527688","-0.83","12","1","3","0","2","40.62","C8H14N2O2","InChI=1S/C8H14N2O2/c1-9-3-5-10(6-4-9)8(12)2-7-11/h7H,2-6H2,1H3","AQHLKQVQEHNHSQ-UHFFFAOYSA-N" +"1839","CCCC(=O)N1CCC(C=O)CC1","[R1]C(=O)C1CCN(CC1)C(=O)CCC[R2]","183.251","183.125928784","0.51","13","1","2","0","3","37.38","C10H17NO2","InChI=1S/C10H17NO2/c1-2-3-10(13)11-6-4-9(8-12)5-7-11/h8-9H,2-7H2,1H3","BEHGLKANMILRJO-UHFFFAOYSA-N" +"1840","CN1C=C(C(=O)N2CCC(C=O)CC2)N=N1","[R1]C(=O)C1CCN(CC1)C(=O)C2=CN(N=N2)C[R2]","222.248","222.111675688","-0.56","16","2","5","0","2","68.09","C10H14N4O2","InChI=1S/C10H14N4O2/c1-13-6-9(11-12-13)10(16)14-4-2-8(7-15)3-5-14/h6-8H,2-5H2,1H3","KHEUBXCCBLCSPJ-UHFFFAOYSA-N" +"1841","NCCCCCCCCC=O","[R1]NCCCCCCCCC(=O)[R2]","157.257","157.146664228","1.42","11","0","2","1","8","43.09","C9H19NO","InChI=1S/C9H19NO/c10-8-6-4-2-1-3-5-7-9-11/h9H,1-8,10H2","CMAKSPFQPYGHSD-UHFFFAOYSA-N" +"1842","CCOCCCN","[R1]NCCCOCC[R2]","103.165","103.099714036","-0.14","7","0","2","1","4","35.25","C5H13NO","InChI=1S/C5H13NO/c1-2-7-5-3-4-6/h2-6H2,1H3","SOYBEXQHNURCGE-UHFFFAOYSA-N" +"1843","O=COCCOCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOCCOC(=O)[R2]","250.247","250.105252916","-0.41","17","0","7","0","14","80.29","C10H18O7","InChI=1S/C10H18O7/c11-9-16-7-5-14-3-1-13-2-4-15-6-8-17-10-12/h9-10H,1-8H2","FSHLEMVMDIKVQX-UHFFFAOYSA-N" +"1844","CCCCCCCO","[R1]OCCCCCCC[R2]","116.204","116.120115132","2.42","8","0","1","1","5","20.23","C7H16O","InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3","BBMCTIGTTCKYKF-UHFFFAOYSA-N" +"1845","O=CCCCCCO","[R1]OCCCCCC(=O)[R2]","116.16","116.083729624","0.05","8","0","2","1","5","37.3","C6H12O2","InChI=1S/C6H12O2/c7-5-3-1-2-4-6-8/h5,8H,1-4,6H2","FPFTWHJPEMPAGE-UHFFFAOYSA-N" +"1846","O=C(CO)NCCCCO","[R1]OCCCCNC(=O)CO[R2]","147.174","147.089543276","-1.08","10","0","3","3","5","69.56","C6H13NO3","InChI=1S/C6H13NO3/c8-4-2-1-3-7-6(10)5-9/h8-9H,1-5H2,(H,7,10)","CWSYIPMVNYAKIY-UHFFFAOYSA-N" +"1847","O=C(CO)NCCCCCCO","[R1]OCCCCCCNC(=O)CO[R2]","175.228","175.120843404","-0.37","12","0","3","3","7","69.56","C8H17NO3","InChI=1S/C8H17NO3/c10-6-4-2-1-3-5-9-8(12)7-11/h10-11H,1-7H2,(H,9,12)","FYIBSHKLOSAKHY-UHFFFAOYSA-N" +"1848","O=C(CO)NCCCCCCCCO","[R1]OCCCCCCCCNC(=O)CO[R2]","203.282","203.152143532","0.71","14","0","3","3","9","69.56","C10H21NO3","InChI=1S/C10H21NO3/c12-8-6-4-2-1-3-5-7-11-10(14)9-13/h12-13H,1-9H2,(H,11,14)","IMSYUHCXXMPXRH-UHFFFAOYSA-N" +"1849","O=C(CO)NCCNC(=O)CO","[R1]OCC(=O)NCCNC(=O)CO[R2]","176.172","176.079706864","-2.45","12","0","4","4","5","98.66","C6H12N2O4","InChI=1S/C6H12N2O4/c9-3-5(11)7-1-2-8-6(12)4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)","JCLARPFRZMLVOV-UHFFFAOYSA-N" +"1850","O=C(CO)NCCCCNC(=O)CO","[R1]OCC(=O)NCCCCNC(=O)CO[R2]","204.226","204.111006992","-1.74","14","0","4","4","7","98.66","C8H16N2O4","InChI=1S/C8H16N2O4/c11-5-7(13)9-3-1-2-4-10-8(14)6-12/h11-12H,1-6H2,(H,9,13)(H,10,14)","BLLSQOZCLBBJST-UHFFFAOYSA-N" +"1851","O=C(CO)NCCCCCCNC(=O)CO","[R1]OCC(=O)NCCCCCCNC(=O)CO[R2]","232.28","232.14230712","-1.02","16","0","4","4","9","98.66","C10H20N2O4","InChI=1S/C10H20N2O4/c13-7-9(15)11-5-3-1-2-4-6-12-10(16)8-14/h13-14H,1-8H2,(H,11,15)(H,12,16)","BCDDCZHVSFHGOG-UHFFFAOYSA-N" +"1852","CCCC(=O)NCCCN","[R1]NCCCNC(=O)CCC[R2]","144.218","144.126263132","-0.22","10","0","2","2","5","55.12","C7H16N2O","InChI=1S/C7H16N2O/c1-2-4-7(10)9-6-3-5-8/h2-6,8H2,1H3,(H,9,10)","BXJNBUDXKXZPLJ-UHFFFAOYSA-N" +"1853","CCCC(=O)NCCOCCOCCN","[R1]NCCOCCOCCNC(=O)CCC[R2]","218.297","218.163042564","-0.87","15","0","4","2","10","73.58","C10H22N2O3","InChI=1S/C10H22N2O3/c1-2-3-10(13)12-5-7-15-9-8-14-6-4-11/h2-9,11H2,1H3,(H,12,13)","YIMNLRJFSRIXOX-UHFFFAOYSA-N" +"1854","NCCOCCOCCOCCNC(=O)CO","[R1]NCCOCCOCCOCCNC(=O)CO[R2]","250.295","250.152871804","-2.5","17","0","6","3","12","103.04","C10H22N2O5","InChI=1S/C10H22N2O5/c11-1-3-15-5-7-17-8-6-16-4-2-12-10(14)9-13/h13H,1-9,11H2,(H,12,14)","JPFWMCUUVZAANT-UHFFFAOYSA-N" +"1855","C1CCN(C2CCNCC2)CC1","[R1]C1CCN(CC1)C2CCN(CC2)[R2]","168.284","168.16264864","1.23","12","2","2","1","1","15.27","C10H20N2","InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2","QDVBKXJMLILLLB-UHFFFAOYSA-N" +"1856","CC1CCN(C2CNC2)CC1","[R1]CC1CCN(CC1)C2CN(C2)[R2]","154.257","154.146998576","0.96","11","2","2","1","1","15.27","C9H18N2","InChI=1S/C9H18N2/c1-8-2-4-11(5-3-8)9-6-10-7-9/h8-10H,2-7H2,1H3","LSIKSBOLKDWDFG-UHFFFAOYSA-N" +"1857","CC1CCN(CCC2CCNCC2)CC1","[R1]CC1CCN(CC1)CCC2CCN(CC2)[R2]","210.365","210.209598832","2.22","15","2","2","1","3","15.27","C13H26N2","InChI=1S/C13H26N2/c1-12-4-9-15(10-5-12)11-6-13-2-7-14-8-3-13/h12-14H,2-11H2,1H3","ODFRNPPHHZRTHH-UHFFFAOYSA-N" +"1858","CC1CCN(C(=O)CC2CCNCC2)CC1","[R1]CC1CCN(CC1)C(=O)CC2CCN(CC2)[R2]","224.348","224.188863388","1.25","16","2","2","1","2","32.34","C13H24N2O","InChI=1S/C13H24N2O/c1-11-4-8-15(9-5-11)13(16)10-12-2-6-14-7-3-12/h11-12,14H,2-10H2,1H3","NBBGSIUIBNPCHR-UHFFFAOYSA-N" +"1859","C1CCN(CC2CCNCC2)CC1","[R1]C1CCN(CC1)CC2CCN(CC2)[R2]","182.311","182.178298704","1.42","13","2","2","1","2","15.27","C11H22N2","InChI=1S/C11H22N2/c1-2-8-13(9-3-1)10-11-4-6-12-7-5-11/h11-12H,1-10H2","KQUQJHZJTWYGAQ-UHFFFAOYSA-N" +"1860","C1CCN(CC2CCNCC2)CC1","[R1]C1CCCN(C1)CC2CCN(CC2)[R2]","182.311","182.178298704","1.42","13","2","2","1","2","15.27","C11H22N2","InChI=1S/C11H22N2/c1-2-8-13(9-3-1)10-11-4-6-12-7-5-11/h11-12H,1-10H2","KQUQJHZJTWYGAQ-UHFFFAOYSA-N" +"1861","CCC1CCN(CC2CCNCC2)CC1","[R1]CCC1CCN(CC1)CC2CCN(CC2)[R2]","210.365","210.209598832","2.4","15","2","2","1","3","15.27","C13H26N2","InChI=1S/C13H26N2/c1-2-12-5-9-15(10-6-12)11-13-3-7-14-8-4-13/h12-14H,2-11H2,1H3","NJQSDJZYFICWJE-UHFFFAOYSA-N" +"1862","C1CN(CC2CCNCC2)C1","[R1]C1CN(C1)CC2CCN(CC2)[R2]","154.257","154.146998576","0.71","11","2","2","1","2","15.27","C9H18N2","InChI=1S/C9H18N2/c1-6-11(7-1)8-9-2-4-10-5-3-9/h9-10H,1-8H2","BOZQIJLZVVMGFR-UHFFFAOYSA-N" +"1863","O=CC1CCN(CC2CCNCC2)CC1","[R1]C(=O)C1CCN(CC1)CC2CCN(CC2)[R2]","210.321","210.173213324","0.54","15","2","3","1","3","32.34","C12H22N2O","InChI=1S/C12H22N2O/c15-10-12-3-7-14(8-4-12)9-11-1-5-13-6-2-11/h10-13H,1-9H2","QARYQLCMEKLJFA-UHFFFAOYSA-N" +"1864","O=CCC1CCN(CC2CCNCC2)CC1","[R1]C(=O)CC1CCN(CC1)CC2CCN(CC2)[R2]","224.348","224.188863388","0.76","16","2","3","1","4","32.34","C13H24N2O","InChI=1S/C13H24N2O/c16-10-5-12-3-8-15(9-4-12)11-13-1-6-14-7-2-13/h10,12-14H,1-9,11H2","LXIJPDXCRCAYFJ-UHFFFAOYSA-N" +"1865","O=CCC1CCN(CC2(F)CCNCC2)CC1","[R1]C(=O)CC1CCN(CC1)CC2(CCN(CC2)[R2])F","242.338","242.179441576","0.73","17","2","3","1","4","32.34","C13H23FN2O","InChI=1S/C13H23FN2O/c14-13(4-6-15-7-5-13)11-16-8-1-12(2-9-16)3-10-17/h10,12,15H,1-9,11H2","YZIIHLMBZCIROC-UHFFFAOYSA-N" +"1866","O=CCC1CCN(CCC2CCNCC2)CC1","[R1]C(=O)CC1CCN(CC1)CCC2CCN(CC2)[R2]","238.375","238.204513452","1.12","17","2","3","1","5","32.34","C14H26N2O","InChI=1S/C14H26N2O/c17-12-6-14-4-10-16(11-5-14)9-3-13-1-7-15-8-2-13/h12-15H,1-11H2","OFOQFHISAGVRRH-UHFFFAOYSA-N" +"1867","NCCOCCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCCOCCN[R2]","308.375","308.194736616","-1.54","21","0","7","2","18","101.27","C13H28N2O6","InChI=1S/C13H28N2O6/c14-1-3-17-5-7-19-9-11-21-12-10-20-8-6-18-4-2-15-13-16/h13H,1-12,14H2,(H,15,16)","MPRWBBVZLVIJGJ-UHFFFAOYSA-N" +"1868","COCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOC[R2]","273.333","273.168856216","-0.57","19","1","7","0","12","67.63","C12H23N3O4","InChI=1S/C12H23N3O4/c1-12-11-15(14-13-12)3-4-17-7-8-19-10-9-18-6-5-16-2/h11H,3-10H2,1-2H3","RLHSTXQOHWUCJQ-UHFFFAOYSA-N" +"1869","COCCOCCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCOCCOC[R2]","361.439","361.221285712","-0.86","25","1","9","0","18","86.09","C16H31N3O6","InChI=1S/C16H31N3O6/c1-16-15-19(18-17-16)3-4-21-7-8-23-11-12-25-14-13-24-10-9-22-6-5-20-2/h15H,3-14H2,1-2H3","QHWFHZNLNDKENL-UHFFFAOYSA-N" +"1870","CCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCC[R2]","184.327","184.193948768","2.48","13","1","2","1","6","15.27","C11H24N2","InChI=1S/C11H24N2/c1-2-3-4-5-6-9-13-10-7-12-8-11-13/h12H,2-11H2,1H3","GFFSNSPNXPELQE-UHFFFAOYSA-N" +"1871","CCCCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCCCC[R2]","212.381","212.225248896","3.57","15","1","2","1","8","15.27","C13H28N2","InChI=1S/C13H28N2/c1-2-3-4-5-6-7-8-11-15-12-9-14-10-13-15/h14H,2-13H2,1H3","JXSIBFCQEWUEDI-UHFFFAOYSA-N" +"1872","CCCCCCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCCCCCC[R2]","240.435","240.256549024","4.65","17","1","2","1","10","15.27","C15H32N2","InChI=1S/C15H32N2/c1-2-3-4-5-6-7-8-9-10-13-17-14-11-16-12-15-17/h16H,2-15H2,1H3","FRXJFWKZDKKRIP-UHFFFAOYSA-N" +"1873","CCCCCCCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCCCCCCC[R2]","254.462","254.272199088","5.19","18","1","2","1","11","15.27","C16H34N2","InChI=1S/C16H34N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-17-13-16-18/h17H,2-16H2,1H3","IVMJRWXDWPCKHS-UHFFFAOYSA-N" +"1874","CCCCCCCCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCCCCCCCC[R2]","268.489","268.287849152","5.73","19","1","2","1","12","15.27","C17H36N2","InChI=1S/C17H36N2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16-13-18-14-17-19/h18H,2-17H2,1H3","IBJXOYDWABRYGK-UHFFFAOYSA-N" +"1875","CCCCCCCCCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCCCCCCCCC[R2]","282.516","282.303499216","6.27","20","1","2","1","13","15.27","C18H38N2","InChI=1S/C18H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-17-14-19-15-18-20/h19H,2-18H2,1H3","JSLGTGABAFGQEF-UHFFFAOYSA-N" +"1876","CCCCCCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCCCCCC[R2]","295.515","295.298748184","4.16","21","2","3","1","9","18.51","C18H37N3","InChI=1S/C18H37N3/c1-2-3-4-5-6-7-8-13-20-14-16-21(17-15-20)18-9-11-19-12-10-18/h18-19H,2-17H2,1H3","LYLRNVVRRZBVEB-UHFFFAOYSA-N" +"1877","CCCN1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCN(CC2)CCC[R2]","225.38","225.220497864","1.28","16","2","3","1","4","18.51","C13H27N3","InChI=1S/C13H27N3/c1-2-7-15-8-10-16(11-9-15)12-13-3-5-14-6-4-13/h13-14H,2-12H2,1H3","CAHXKJZLGGNRRA-UHFFFAOYSA-N" +"1878","CCCCCN1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCN(CC2)CCCCC[R2]","253.434","253.251797992","2.18","18","2","3","1","6","18.51","C15H31N3","InChI=1S/C15H31N3/c1-2-3-4-9-17-10-12-18(13-11-17)14-15-5-7-16-8-6-15/h15-16H,2-14H2,1H3","WTSDLRTVHQUUOX-UHFFFAOYSA-N" +"1879","CCCCCCCCN1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCN(CC2)CCCCCCCC[R2]","295.515","295.298748184","3.81","21","2","3","1","9","18.51","C18H37N3","InChI=1S/C18H37N3/c1-2-3-4-5-6-7-12-20-13-15-21(16-14-20)17-18-8-10-19-11-9-18/h18-19H,2-17H2,1H3","KWQUNIAYLOWREN-UHFFFAOYSA-N" +"1880","CCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCC[R2]","242.363","242.199428072","1.76","17","1","3","1","7","43.78","C13H26N2O2","InChI=1S/C13H26N2O2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)13(17)12-16/h16H,2-12H2,1H3","HVBDDYRLHNECTG-UHFFFAOYSA-N" +"1881","CCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCC[R2]","256.39","256.215078136","2.3","18","1","3","1","8","43.78","C14H28N2O2","InChI=1S/C14H28N2O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)14(18)13-17/h17H,2-13H2,1H3","RXMUAQAFLNPPJY-UHFFFAOYSA-N" +"1882","CCCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCCC[R2]","270.417","270.2307282","2.84","19","1","3","1","9","43.78","C15H30N2O2","InChI=1S/C15H30N2O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)15(19)14-18/h18H,2-14H2,1H3","OGMQJVLAAWYQLX-UHFFFAOYSA-N" +"1883","CCCCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCCCC[R2]","284.444","284.246378264","3.38","20","1","3","1","10","43.78","C16H32N2O2","InChI=1S/C16H32N2O2/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)16(20)15-19/h19H,2-15H2,1H3","NJRWJGZVFBHELJ-UHFFFAOYSA-N" +"1884","CCCCCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCCCCC[R2]","298.471","298.262028328","3.92","21","1","3","1","11","43.78","C17H34N2O2","InChI=1S/C17H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-18-12-14-19(15-13-18)17(21)16-20/h20H,2-16H2,1H3","MZWLJWQIDGTZDQ-UHFFFAOYSA-N" +"1885","CCCCCCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCCCCCC[R2]","312.498","312.277678392","4.47","22","1","3","1","12","43.78","C18H36N2O2","InChI=1S/C18H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)18(22)17-21/h21H,2-17H2,1H3","WMVIPIUNCZMKEY-UHFFFAOYSA-N" +"1886","CCCCCCCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCCCCCCC[R2]","326.525","326.293328456","5.01","23","1","3","1","13","43.78","C19H38N2O2","InChI=1S/C19H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)19(23)18-22/h22H,2-18H2,1H3","VXKJBLWZEDRCCW-UHFFFAOYSA-N" +"1887","CCCCCCCCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCCCCCCCC[R2]","340.552","340.30897852","5.55","24","1","3","1","14","43.78","C20H40N2O2","InChI=1S/C20H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-15-17-22(18-16-21)20(24)19-23/h23H,2-19H2,1H3","MBZBLWKCRRLMRK-UHFFFAOYSA-N" +"1888","CCN1CCN(CC2CCN(C(=O)CO)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCN(CC2)CC[R2]","269.389","269.210327104","0.03","19","2","4","1","4","47.02","C14H27N3O2","InChI=1S/C14H27N3O2/c1-2-15-7-9-16(10-8-15)11-13-3-5-17(6-4-13)14(19)12-18/h13,18H,2-12H2,1H3","YDDKSKYQOHBCKC-UHFFFAOYSA-N" +"1889","CCCN1CCN(CC2CCN(C(=O)CO)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCN(CC2)CCC[R2]","283.416","283.225977168","0.56","20","2","4","1","5","47.02","C15H29N3O2","InChI=1S/C15H29N3O2/c1-2-5-16-8-10-17(11-9-16)12-14-3-6-18(7-4-14)15(20)13-19/h14,19H,2-13H2,1H3","CPCCORWZYABHFQ-UHFFFAOYSA-N" +"1890","CCCCN1CCN(CC2CCN(C(=O)CO)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCN(CC2)CCCC[R2]","297.443","297.241627232","0.92","21","2","4","1","6","47.02","C16H31N3O2","InChI=1S/C16H31N3O2/c1-2-3-6-17-9-11-18(12-10-17)13-15-4-7-19(8-5-15)16(21)14-20/h15,20H,2-14H2,1H3","IFWMOKWWGHZGGH-UHFFFAOYSA-N" +"1891","CCCCCN1CCN(CC2CCN(C(=O)CO)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCN(CC2)CCCCC[R2]","311.47","311.257277296","1.46","22","2","4","1","7","47.02","C17H33N3O2","InChI=1S/C17H33N3O2/c1-2-3-4-7-18-10-12-19(13-11-18)14-16-5-8-20(9-6-16)17(22)15-21/h16,21H,2-15H2,1H3","IQWOSDIYUHXOOC-UHFFFAOYSA-N" +"1892","CCCCCCN1CCN(CC2CCN(C(=O)CO)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCN(CC2)CCCCCC[R2]","325.497","325.27292736","2","23","2","4","1","8","47.02","C18H35N3O2","InChI=1S/C18H35N3O2/c1-2-3-4-5-8-19-11-13-20(14-12-19)15-17-6-9-21(10-7-17)18(23)16-22/h17,22H,2-16H2,1H3","NCYDACDUZFWNOF-UHFFFAOYSA-N" +"1893","O=C(CO)N1CCC(CN2CCC(CN3CCNCC3)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCC(CC2)CN3CCN(CC3)[R2]","338.496","338.268176328","-0.02","24","3","5","2","5","59.05","C18H34N4O2","InChI=1S/C18H34N4O2/c23-15-18(24)22-9-3-17(4-10-22)13-20-7-1-16(2-8-20)14-21-11-5-19-6-12-21/h16-17,19,23H,1-15H2","ILDPATPKKUCZQP-UHFFFAOYSA-N" +"1894","NC1CCN(CC2CCN(CC3CCN(C(=O)CO)CC3)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCC(CC2)CN3CCC(CC3)N[R2]","352.523","352.283826392","0.25","25","3","5","2","5","73.04","C19H36N4O2","InChI=1S/C19H36N4O2/c20-18-5-9-22(10-6-18)13-16-1-7-21(8-2-16)14-17-3-11-23(12-4-17)19(25)15-24/h16-18,24H,1-15,20H2","PDJIBNGGAPZHLX-UHFFFAOYSA-N" +"1895","C#CCCCNC(C)=O","[R1]CC(=O)NCCCC#C[R2]","125.171","125.084063972","0.47","9","0","1","1","3","29.1","C7H11NO","InChI=1S/C7H11NO/c1-3-4-5-6-8-7(2)9/h1H,4-6H2,2H3,(H,8,9)","PHKPHTDQGXMZLX-UHFFFAOYSA-N" +"1896","C#CCCCCNC(C)=O","[R1]CC(=O)NCCCCC#C[R2]","139.198","139.099714036","0.83","10","0","1","1","4","29.1","C8H13NO","InChI=1S/C8H13NO/c1-3-4-5-6-7-9-8(2)10/h1H,4-7H2,2H3,(H,9,10)","JVGIKABPCMMNLM-UHFFFAOYSA-N" +"1897","C#CCCCCCNC(C)=O","[R1]CC(=O)NCCCCCC#C[R2]","153.225","153.1153641","1.37","11","0","1","1","5","29.1","C9H15NO","InChI=1S/C9H15NO/c1-3-4-5-6-7-8-10-9(2)11/h1H,4-8H2,2H3,(H,10,11)","GXYIXLPSWRUPSG-UHFFFAOYSA-N" +"1898","C#CCNC","[R1]CNCC#C[R2]","69.107","69.057849224","-0.09","5","0","1","1","1","12.03","C4H7N","InChI=1S/C4H7N/c1-3-4-5-2/h1,5H,4H2,2H3","HQFYIDOMCULPIW-UHFFFAOYSA-N" +"1899","C#CCCNC","[R1]CNCCC#C[R2]","83.134","83.073499288","0.37","6","0","1","1","2","12.03","C5H9N","InChI=1S/C5H9N/c1-3-4-5-6-2/h1,6H,4-5H2,2H3","OOFSDSHCWBZGQL-UHFFFAOYSA-N" +"1900","C#CCCCNC","[R1]CNCCCC#C[R2]","97.161","97.089149352","0.73","7","0","1","1","3","12.03","C6H11N","InChI=1S/C6H11N/c1-3-4-5-6-7-2/h1,7H,4-6H2,2H3","CDHPRJMTVOIFIZ-UHFFFAOYSA-N" +"1901","C#CCCCCNC","[R1]CNCCCCC#C[R2]","111.188","111.104799416","1.09","8","0","1","1","4","12.03","C7H13N","InChI=1S/C7H13N/c1-3-4-5-6-7-8-2/h1,8H,4-7H2,2H3","UGRPKEHBPQRPPX-UHFFFAOYSA-N" +"1902","C#CCCCCCNC","[R1]CNCCCCCC#C[R2]","125.215","125.12044948","1.63","9","0","1","1","5","12.03","C8H15N","InChI=1S/C8H15N/c1-3-4-5-6-7-8-9-2/h1,9H,4-8H2,2H3","LKUXRFZZQBLOEM-UHFFFAOYSA-N" +"1903","CCCNC","[R1]CNCCC[R2]","73.139","73.089149352","0.69","5","0","1","1","2","12.03","C4H11N","InChI=1S/C4H11N/c1-3-4-5-2/h5H,3-4H2,1-2H3","GVWISOJSERXQBM-UHFFFAOYSA-N" +"1904","CCCCNC","[R1]CNCCCC[R2]","87.166","87.104799416","1.05","6","0","1","1","3","12.03","C5H13N","InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3","QCOGKXLOEWLIDC-UHFFFAOYSA-N" +"1905","CCCCCNC","[R1]CNCCCCC[R2]","101.193","101.12044948","1.59","7","0","1","1","4","12.03","C6H15N","InChI=1S/C6H15N/c1-3-4-5-6-7-2/h7H,3-6H2,1-2H3","UOIWOHLIGKIYFE-UHFFFAOYSA-N" +"1906","CCCCCCNC","[R1]CNCCCCCC[R2]","115.22","115.136099544","2.13","8","0","1","1","5","12.03","C7H17N","InChI=1S/C7H17N/c1-3-4-5-6-7-8-2/h8H,3-7H2,1-2H3","XJINZNWPEQMMBV-UHFFFAOYSA-N" +"1907","CCCCCCCNC","[R1]CNCCCCCCC[R2]","129.247","129.151749608","2.67","9","0","1","1","6","12.03","C8H19N","InChI=1S/C8H19N/c1-3-4-5-6-7-8-9-2/h9H,3-8H2,1-2H3","LTGYRKOQQQWWAF-UHFFFAOYSA-N" +"1908","CCCCN(C)C","[R1]CN(C)CCCC[R2]","101.193","101.12044948","1.51","7","0","1","0","3","3.24","C6H15N","InChI=1S/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3","DJEQZVQFEPKLOY-UHFFFAOYSA-N" +"1909","CCC(=O)CO","[R1]CCC(=O)CO[R2]","88.106","88.052429496","-0.24","6","0","2","1","2","37.3","C4H8O2","InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3","GFAZHVHNLUBROE-UHFFFAOYSA-N" +"1910","O=CCCCCNC(=O)CO","[R1]C(=O)CCCCNC(=O)CO[R2]","159.185","159.089543276","-0.96","11","0","3","2","6","66.4","C7H13NO3","InChI=1S/C7H13NO3/c9-5-3-1-2-4-8-7(11)6-10/h5,10H,1-4,6H2,(H,8,11)","IVIZOKCONYVIRG-UHFFFAOYSA-N" +"1911","O=CCCCCCCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCCCCNC(=O)CO[R2]","243.347","243.18344366","2.1","17","0","3","2","12","66.4","C13H25NO3","InChI=1S/C13H25NO3/c15-11-9-7-5-3-1-2-4-6-8-10-14-13(17)12-16/h11,16H,1-10,12H2,(H,14,17)","KKGMOTOHVCLTPV-UHFFFAOYSA-N" +"1912","O=CCCCCCCCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCCCCCNC(=O)CO[R2]","257.374","257.199093724","2.64","18","0","3","2","13","66.4","C14H27NO3","InChI=1S/C14H27NO3/c16-12-10-8-6-4-2-1-3-5-7-9-11-15-14(18)13-17/h12,17H,1-11,13H2,(H,15,18)","OHTNNESLVSGOLT-UHFFFAOYSA-N" +"1913","NCC(=O)NCCCCCCCCCCC=O","C(CCCCCNC(=O)CN)CCCCC=O","242.363","242.199428072","1.84","17","0","3","2","12","72.19","C13H26N2O2","InChI=1S/C13H26N2O2/c14-12-13(17)15-10-8-6-4-2-1-3-5-7-9-11-16/h11H,1-10,12,14H2,(H,15,17)","KRMUMKPPARTYMJ-UHFFFAOYSA-N" +"1914","O=CCOCCOCCOCCNC(=O)CO","[R1]C(=O)COCCOCCOCCNC(=O)CO[R2]","249.263","249.121237328","-2.02","17","0","6","2","12","94.09","C10H19NO6","InChI=1S/C10H19NO6/c12-2-4-16-6-8-17-7-5-15-3-1-11-10(14)9-13/h2,13H,1,3-9H2,(H,11,14)","RWBADFLVOPAZFF-UHFFFAOYSA-N" +"1915","O=CCCCCNC(=O)CCCCNC(=O)CO","[R1]C(=O)CCCCNC(=O)CCCCNC(=O)CO[R2]","258.318","258.157957184","-1","18","0","4","3","11","95.5","C12H22N2O4","InChI=1S/C12H22N2O4/c15-9-5-1-3-7-13-11(17)6-2-4-8-14-12(18)10-16/h9,16H,1-8,10H2,(H,13,17)(H,14,18)","GKQXBNJLWQLYOI-UHFFFAOYSA-N" +"1916","O=CCCCCCNC(=O)CCCCCNC(=O)CO","[R1]C(=O)CCCCCNC(=O)CCCCCNC(=O)CO[R2]","286.372","286.189257312","-0.29","20","0","4","3","13","95.5","C14H26N2O4","InChI=1S/C14H26N2O4/c17-11-7-2-1-5-9-15-13(19)8-4-3-6-10-16-14(20)12-18/h11,18H,1-10,12H2,(H,15,19)(H,16,20)","VOOXGCMUOPPTBH-UHFFFAOYSA-N" +"1917","O=CCCCCCCNC(=O)CCCCCCNC(=O)CO","[R1]C(=O)CCCCCCNC(=O)CCCCCCNC(=O)CO[R2]","314.426","314.22055744","0.8","22","0","4","3","15","95.5","C16H30N2O4","InChI=1S/C16H30N2O4/c19-13-9-5-1-3-7-11-17-15(21)10-6-2-4-8-12-18-16(22)14-20/h13,20H,1-12,14H2,(H,17,21)(H,18,22)","GQEJPZBBGISQLV-UHFFFAOYSA-N" +"1918","O=CCCCCCCCNC(=O)CCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCNC(=O)CCCCCCNC(=O)CO[R2]","328.453","328.236207504","1.34","23","0","4","3","16","95.5","C17H32N2O4","InChI=1S/C17H32N2O4/c20-14-10-6-2-1-4-8-12-18-16(22)11-7-3-5-9-13-19-17(23)15-21/h14,21H,1-13,15H2,(H,18,22)(H,19,23)","HWNVMBOXLDOMOM-UHFFFAOYSA-N" +"1919","O=CCCCCCCCCNC(=O)CCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCCNC(=O)CCCCCCNC(=O)CO[R2]","342.48","342.251857568","1.88","24","0","4","3","17","95.5","C18H34N2O4","InChI=1S/C18H34N2O4/c21-15-11-7-3-1-2-5-9-13-19-17(23)12-8-4-6-10-14-20-18(24)16-22/h15,22H,1-14,16H2,(H,19,23)(H,20,24)","QUIBUIRRXRCESY-UHFFFAOYSA-N" +"1920","O=CCCCCCCCCCNC(=O)CCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCCCNC(=O)CCCCCCNC(=O)CO[R2]","356.507","356.267507632","2.42","25","0","4","3","18","95.5","C19H36N2O4","InChI=1S/C19H36N2O4/c22-16-12-8-4-2-1-3-6-10-14-20-18(24)13-9-5-7-11-15-21-19(25)17-23/h16,23H,1-15,17H2,(H,20,24)(H,21,25)","XBIKHUVNQISIJI-UHFFFAOYSA-N" +"1921","O=CCCCCCCCCCCNC(=O)CCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCCCCNC(=O)CCCCCCNC(=O)CO[R2]","370.534","370.283157696","2.96","26","0","4","3","19","95.5","C20H38N2O4","InChI=1S/C20H38N2O4/c23-17-13-9-5-3-1-2-4-7-11-15-21-19(25)14-10-6-8-12-16-22-20(26)18-24/h17,24H,1-16,18H2,(H,21,25)(H,22,26)","GLOFXXRBRKJRKJ-UHFFFAOYSA-N" +"1922","O=CCCCCCCCCCCCNC(=O)CCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCCCCCNC(=O)CCCCCCNC(=O)CO[R2]","384.561","384.29880776","3.5","27","0","4","3","20","95.5","C21H40N2O4","InChI=1S/C21H40N2O4/c24-18-14-10-6-4-2-1-3-5-8-12-16-22-20(26)15-11-7-9-13-17-23-21(27)19-25/h18,25H,1-17,19H2,(H,22,26)(H,23,27)","NMBKHHJRYJAHAR-UHFFFAOYSA-N" +"1923","NCC(=O)NCCCCC(=O)NCCCCC=O","[R1]C(=O)CCCCNC(=O)CCCCNC(=O)CN[R2]","257.334","257.173941596","-1.26","18","0","4","3","11","101.29","C12H23N3O3","InChI=1S/C12H23N3O3/c13-10-12(18)15-8-4-2-6-11(17)14-7-3-1-5-9-16/h9H,1-8,10,13H2,(H,14,17)(H,15,18)","DKFPDJNGEDWIOP-UHFFFAOYSA-N" +"1924","NCC(=O)NCCCCCC(=O)NCCCCCC=O","[R1]C(=O)CCCCCNC(=O)CCCCCNC(=O)CN[R2]","285.388","285.205241724","-0.54","20","0","4","3","13","101.29","C14H27N3O3","InChI=1S/C14H27N3O3/c15-12-14(20)17-10-6-3-4-8-13(19)16-9-5-1-2-7-11-18/h11H,1-10,12,15H2,(H,16,19)(H,17,20)","OIQNTUQVPBSRJF-UHFFFAOYSA-N" +"1925","NCC(=O)NCCCCCCC(=O)NCCCCCCC=O","[R1]C(=O)CCCCCCNC(=O)CCCCCCNC(=O)CN[R2]","313.442","313.236541852","0.54","22","0","4","3","15","101.29","C16H31N3O3","InChI=1S/C16H31N3O3/c17-14-16(22)19-12-8-4-2-6-10-15(21)18-11-7-3-1-5-9-13-20/h13H,1-12,14,17H2,(H,18,21)(H,19,22)","LCCRQXBTJTVTJK-UHFFFAOYSA-N" +"1926","NCC(=O)NCCCCCCC(=O)NCCCCCCCC=O","[R1]C(=O)CCCCCCCNC(=O)CCCCCCNC(=O)CN[R2]","327.469","327.252191916","1.08","23","0","4","3","16","101.29","C17H33N3O3","InChI=1S/C17H33N3O3/c18-15-17(23)20-13-9-5-3-7-11-16(22)19-12-8-4-1-2-6-10-14-21/h14H,1-13,15,18H2,(H,19,22)(H,20,23)","WTVAUWMOEMJLIW-UHFFFAOYSA-N" +"1927","NCC(=O)NCCCCCCC(=O)NCCCCCCCCC=O","[R1]C(=O)CCCCCCCCNC(=O)CCCCCCNC(=O)CN[R2]","341.496","341.26784198","1.62","24","0","4","3","17","101.29","C18H35N3O3","InChI=1S/C18H35N3O3/c19-16-18(24)21-14-10-6-4-8-12-17(23)20-13-9-5-2-1-3-7-11-15-22/h15H,1-14,16,19H2,(H,20,23)(H,21,24)","NMRAVRBKNDQFNP-UHFFFAOYSA-N" +"1928","NCC(=O)NCCCCCCC(=O)NCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCNC(=O)CCCCCCNC(=O)CN[R2]","355.523","355.283492044","2.16","25","0","4","3","18","101.29","C19H37N3O3","InChI=1S/C19H37N3O3/c20-17-19(25)22-15-11-7-5-9-13-18(24)21-14-10-6-3-1-2-4-8-12-16-23/h16H,1-15,17,20H2,(H,21,24)(H,22,25)","XYHZWCWCMAZRCX-UHFFFAOYSA-N" +"1929","NCC(=O)NCCCCCCC(=O)NCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCNC(=O)CCCCCCNC(=O)CN[R2]","369.55","369.299142108","2.71","26","0","4","3","19","101.29","C20H39N3O3","InChI=1S/C20H39N3O3/c21-18-20(26)23-16-12-8-6-10-14-19(25)22-15-11-7-4-2-1-3-5-9-13-17-24/h17H,1-16,18,21H2,(H,22,25)(H,23,26)","RXACZCHWGCKAMZ-UHFFFAOYSA-N" +"1930","NCC(=O)NCCCCCCCCCCCC(=O)NCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CN[R2]","453.712","453.393042492","5.95","32","0","4","3","25","101.29","C26H51N3O3","InChI=1S/C26H51N3O3/c27-24-26(32)29-22-18-14-10-6-3-4-8-12-16-20-25(31)28-21-17-13-9-5-1-2-7-11-15-19-23-30/h23H,1-22,24,27H2,(H,28,31)(H,29,32)","UNDJHMRXFHSNGB-UHFFFAOYSA-N" +"1931","OCCOCCOCC1=C[NH]N=N1","[R1]N1C=C(N=N1)COCCOCCO[R2]","187.199","187.095691276","-1.47","13","1","5","2","7","80.26","C7H13N3O3","InChI=1S/C7H13N3O3/c11-1-2-12-3-4-13-6-7-5-8-10-9-7/h5,11H,1-4,6H2,(H,8,9,10)","RGSMDXPPUNQQKM-UHFFFAOYSA-N" +"1932","C#CCCCCCNCC","[R1]CCNCCCCCC#C[R2]","139.242","139.136099544","2","10","0","1","1","6","12.03","C9H17N","InChI=1S/C9H17N/c1-3-5-6-7-8-9-10-4-2/h1,10H,4-9H2,2H3","IUDHPDNVFLSQKK-UHFFFAOYSA-N" +"1933","C#CCCCCCN1CCCCC1","[R1]C1CCN(CC1)CCCCCC#C[R2]","179.307","179.167399672","2.94","13","1","1","0","5","3.24","C12H21N","InChI=1S/C12H21N/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h1H,3-12H2","AHMUVLGSUFSBMA-UHFFFAOYSA-N" +"1934","C#CCCCN1CCCCC1","[R1]C1CCN(CC1)CCCC#C[R2]","151.253","151.136099544","2.04","11","1","1","0","3","3.24","C10H17N","InChI=1S/C10H17N/c1-2-3-5-8-11-9-6-4-7-10-11/h1H,3-10H2","KMDYARPMWDUWBL-UHFFFAOYSA-N" +"1935","C#CCN1CCCCC1","[R1]C1CCN(CC1)CC#C[R2]","123.199","123.104799416","1.22","9","1","1","0","1","3.24","C8H13N","InChI=1S/C8H13N/c1-2-6-9-7-4-3-5-8-9/h1H,3-8H2","LQSQLFOKTMSBEC-UHFFFAOYSA-N" +"1936","C1CCN(CC2CNC2)CC1","[R1]C1CCN(CC1)CC2CN(C2)[R2]","154.257","154.146998576","0.71","11","2","2","1","2","15.27","C9H18N2","InChI=1S/C9H18N2/c1-2-4-11(5-3-1)8-9-6-10-7-9/h9-10H,1-8H2","PPEXSODXXKAIIK-UHFFFAOYSA-N" +"1937","CN1C=CN=N1","[R1]C1=CN(N=N1)C[R2]","83.094","83.04834716","-0.31","6","1","3","0","0","30.71","C3H5N3","InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3","JWAWEQBUZOGIBZ-UHFFFAOYSA-N" +"1938","CCCN1C=CN=N1","[R1]C1=CN(N=N1)CCC[R2]","111.148","111.079647288","0.52","8","1","3","0","2","30.71","C5H9N3","InChI=1S/C5H9N3/c1-2-4-8-5-3-6-7-8/h3,5H,2,4H2,1H3","VAUFFDKLUVJZTG-UHFFFAOYSA-N" +"1939","CCCCCN1C=CN=N1","[R1]C1=CN(N=N1)CCCCC[R2]","139.202","139.110947416","1.42","10","1","3","0","4","30.71","C7H13N3","InChI=1S/C7H13N3/c1-2-3-4-6-10-7-5-8-9-10/h5,7H,2-4,6H2,1H3","VWSWXWDRIFCYPV-UHFFFAOYSA-N" +"1940","O=CCN1C=CN=N1","[R1]C1=CN(N=N1)CC(=O)[R2]","111.104","111.04326178","-0.68","8","1","4","0","2","47.78","C4H5N3O","InChI=1S/C4H5N3O/c8-4-3-7-2-1-5-6-7/h1-2,4H,3H2","ANCQJBPHZWXFJP-UHFFFAOYSA-N" +"1941","O=CCCCN1C=CN=N1","[R1]C1=CN(N=N1)CCCC(=O)[R2]","139.158","139.074561908","-0.59","10","1","4","0","4","47.78","C6H9N3O","InChI=1S/C6H9N3O/c10-6-2-1-4-9-5-3-7-8-9/h3,5-6H,1-2,4H2","KWLXQGVJYWRPGH-UHFFFAOYSA-N" +"1942","O=CCCCCCN1C=CN=N1","[R1]C1=CN(N=N1)CCCCCC(=O)[R2]","167.212","167.105862036","0.13","12","1","4","0","6","47.78","C8H13N3O","InChI=1S/C8H13N3O/c12-8-4-2-1-3-6-11-7-5-9-10-11/h5,7-8H,1-4,6H2","CXPBXMIRZWFURR-UHFFFAOYSA-N" +"1943","NCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCN[R2]","200.242","200.127325752","-1.61","14","1","6","1","8","75.19","C8H16N4O2","InChI=1S/C8H16N4O2/c9-1-5-13-7-8-14-6-4-12-3-2-10-11-12/h2-3H,1,4-9H2","AJZSSIRUDYTPPS-UHFFFAOYSA-N" +"1944","NCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCN[R2]","244.295","244.1535405","-1.76","17","1","7","1","11","84.42","C10H20N4O3","InChI=1S/C10H20N4O3/c11-1-5-15-7-9-17-10-8-16-6-4-14-3-2-12-13-14/h2-3H,1,4-11H2","YURNLLQGMKGWEN-UHFFFAOYSA-N" +"1945","NCCOCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCOCCN[R2]","288.348","288.179755248","-1.91","20","1","8","1","14","93.65","C12H24N4O4","InChI=1S/C12H24N4O4/c13-1-5-17-7-9-19-11-12-20-10-8-18-6-4-16-3-2-14-15-16/h2-3H,1,4-13H2","CQXZJAZAXHAZMB-UHFFFAOYSA-N" +"1946","CC(=O)NCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCNC(=O)C[R2]","242.279","242.137890436","-1.36","17","1","6","1","9","78.27","C10H18N4O3","InChI=1S/C10H18N4O3/c1-10(15)11-3-6-16-8-9-17-7-5-14-4-2-12-13-14/h2,4H,3,5-9H2,1H3,(H,11,15)","XAEXYIOOYAQCQC-UHFFFAOYSA-N" +"1947","CC(=O)NCCOCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCOCCNC(=O)C[R2]","330.385","330.190319932","-1.65","23","1","8","1","15","96.73","C14H26N4O5","InChI=1S/C14H26N4O5/c1-14(19)15-3-6-20-8-10-22-12-13-23-11-9-21-7-5-18-4-2-16-17-18/h2,4H,3,5-13H2,1H3,(H,15,19)","MDUODKURUCYYOG-UHFFFAOYSA-N" +"1948","CCCCOCCC","[R1]CCCCOCCC[R2]","116.204","116.120115132","2.22","8","0","1","0","5","9.23","C7H16O","InChI=1S/C7H16O/c1-3-5-7-8-6-4-2/h3-7H2,1-2H3","YGZQJYIITOMTMD-UHFFFAOYSA-N" +"1949","CCCCCCOCCCCCCOCC","[R1]CCCCCCOCCCCCCOCC[R2]","230.392","230.2245802","4.06","16","0","2","0","13","18.46","C14H30O2","InChI=1S/C14H30O2/c1-3-5-6-9-13-16-14-11-8-7-10-12-15-4-2/h3-14H2,1-2H3","FMNKOORGQCZDDH-UHFFFAOYSA-N" +"1950","CCCCCCOCCCCCCOCCCCCC","[R1]CCCCCCOCCCCCCOCCCCCC[R2]","286.5","286.287180456","6.03","20","0","2","0","17","18.46","C18H38O2","InChI=1S/C18H38O2/c1-3-5-7-11-15-19-17-13-9-10-14-18-20-16-12-8-6-4-2/h3-18H2,1-2H3","OPKBMPZQIWTUHB-UHFFFAOYSA-N" +"1951","CCCCCCOCCCCCCOC","[R1]COCCCCCCOCCCCCC[R2]","216.365","216.208930136","3.69","15","0","2","0","12","18.46","C13H28O2","InChI=1S/C13H28O2/c1-3-4-5-9-12-15-13-10-7-6-8-11-14-2/h3-13H2,1-2H3","GICBTTLLBOJUPJ-UHFFFAOYSA-N" +"1952","CCCCCCOCCCCCOCCCC","[R1]CCCCOCCCCCOCCCCCC[R2]","244.419","244.240230264","4.59","17","0","2","0","14","18.46","C15H32O2","InChI=1S/C15H32O2/c1-3-5-7-9-13-17-15-11-8-10-14-16-12-6-4-2/h3-15H2,1-2H3","BFTNUQIEWVRTCA-UHFFFAOYSA-N" +"1953","CCCCCCOCCCCCCOCCCCC","[R1]CCCCCOCCCCCCOCCCCCC[R2]","272.473","272.271530392","5.49","19","0","2","0","16","18.46","C17H36O2","InChI=1S/C17H36O2/c1-3-5-7-11-15-19-17-13-9-8-12-16-18-14-10-6-4-2/h3-17H2,1-2H3","QGMIIQRSLFEZNE-UHFFFAOYSA-N" +"1954","CCCCCCOCCCCCCOCC","[R1]CCOCCCCCCOCCCCCC[R2]","230.392","230.2245802","4.06","16","0","2","0","13","18.46","C14H30O2","InChI=1S/C14H30O2/c1-3-5-6-9-13-16-14-11-8-7-10-12-15-4-2/h3-14H2,1-2H3","FMNKOORGQCZDDH-UHFFFAOYSA-N" +"1955","CCCCCCOCCCCCOCCCCC","[R1]CCCCCOCCCCCOCCCCCC[R2]","258.446","258.255880328","5.13","18","0","2","0","15","18.46","C16H34O2","InChI=1S/C16H34O2/c1-3-5-7-10-14-18-16-12-8-11-15-17-13-9-6-4-2/h3-16H2,1-2H3","KDUUQQCQQVVSBB-UHFFFAOYSA-N" +"1956","CCC1=CC=CC=C1CN","[R1]NCC1=CC=CC=C1CC[R2]","135.21","135.104799416","1.58","10","1","1","1","2","26.02","C9H13N","InChI=1S/C9H13N/c1-2-8-5-3-4-6-9(8)7-10/h3-6H,2,7,10H2,1H3","JPYXQNWIQIBLJT-UHFFFAOYSA-N" +"1957","CC1=CC=CC(CN)=C1","[R1]NCC1=CC=CC(=C1)C[R2]","121.183","121.089149352","1.14","9","1","1","1","1","26.02","C8H11N","InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3","RGXUCUWVGKLACF-UHFFFAOYSA-N" +"1958","NCC1=CC=CC=C1","[R1]NCC1=CC=C(C=C1)[R2]","107.156","107.073499288","0.78","8","1","1","1","1","26.02","C7H9N","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","WGQKYBSKWIADBV-UHFFFAOYSA-N" +"1959","CCOC=O","[R1]CCOC(=O)[R2]","74.079","74.036779432","0.5","5","0","2","0","2","26.3","C3H6O2","InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3","WBJINCZRORDGAQ-UHFFFAOYSA-N" +"1960","CCOCCOC=O","[R1]CCOCCOC(=O)[R2]","118.132","118.06299418","0.35","8","0","3","0","5","35.53","C5H10O3","InChI=1S/C5H10O3/c1-2-7-3-4-8-5-6/h5H,2-4H2,1H3","UVHLIWWHXLBKPQ-UHFFFAOYSA-N" +"1961","CCOCCOCCOC=O","[R1]CCOCCOCCOC(=O)[R2]","162.185","162.089208928","0.2","11","0","4","0","8","44.76","C7H14O4","InChI=1S/C7H14O4/c1-2-9-3-4-10-5-6-11-7-8/h7H,2-6H2,1H3","JMPHTGQHXFBIHZ-UHFFFAOYSA-N" +"1962","CCOCCOCC(N)=O","[R1]CCOCCOCC(=O)N[R2]","147.174","147.089543276","-0.76","10","0","3","1","6","61.55","C6H13NO3","InChI=1S/C6H13NO3/c1-2-9-3-4-10-5-6(7)8/h2-5H2,1H3,(H2,7,8)","NHCPQLWQFVVDHX-UHFFFAOYSA-N" +"1963","CCOCCOCCOCC(N)=O","[R1]CCOCCOCCOCC(=O)N[R2]","191.227","191.115758024","-0.91","13","0","4","1","9","70.78","C8H17NO4","InChI=1S/C8H17NO4/c1-2-11-3-4-12-5-6-13-7-8(9)10/h2-7H2,1H3,(H2,9,10)","NNBNUYZWLQIAQC-UHFFFAOYSA-N" +"1964","CCOCCC(N)=O","[R1]CCOCCC(=O)N[R2]","117.148","117.078978592","-0.71","8","0","2","1","4","52.32","C5H11NO2","InChI=1S/C5H11NO2/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H2,6,7)","WGVNJQHQQWPGJL-UHFFFAOYSA-N" +"1965","CCCCCCCCCCC(N)=O","[R1]CCCCCCCCCCC(=O)N[R2]","185.311","185.177964356","3.76","13","0","1","1","9","43.09","C11H23NO","InChI=1S/C11H23NO/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H2,12,13)","FKVMWDZRDMCIAJ-UHFFFAOYSA-N" +"1966","CCN1CCN(CCC2CCNCC2)CC1","[R1]CCN1CCN(CC1)CCC2CCN(CC2)[R2]","225.38","225.220497864","1.11","16","2","3","1","4","18.51","C13H27N3","InChI=1S/C13H27N3/c1-2-15-9-11-16(12-10-15)8-5-13-3-6-14-7-4-13/h13-14H,2-12H2,1H3","SHCLAWBUTZRELZ-UHFFFAOYSA-N" +"1967","CN1CCN(CCC2CNC2)CC1","[R1]CN1CCN(CC1)CCC2CN(C2)[R2]","183.299","183.173547672","0.03","13","2","3","1","3","18.51","C10H21N3","InChI=1S/C10H21N3/c1-12-4-6-13(7-5-12)3-2-10-8-11-9-10/h10-11H,2-9H2,1H3","BZCCKYUASUQBEL-UHFFFAOYSA-N" +"1968","O=CNCCOCCOCCOCCOCCNC(=O)CO","[R1]C(=O)NCCOCCOCCOCCOCCNC(=O)CO[R2]","322.358","322.174001172","-1.79","22","0","7","3","17","115.35","C13H26N2O7","InChI=1S/C13H26N2O7/c16-11-13(18)15-2-4-20-6-8-22-10-9-21-7-5-19-3-1-14-12-17/h12,16H,1-11H2,(H,14,17)(H,15,18)","NNSSQKHDZIYFPA-UHFFFAOYSA-N" +"1969","NCCOCCOCCOCCOCCNC(=O)CO","[R1]NCCOCCOCCOCCOCCNC(=O)CO[R2]","294.348","294.179086552","-2.64","20","0","7","3","15","112.27","C12H26N2O6","InChI=1S/C12H26N2O6/c13-1-3-17-5-7-19-9-10-20-8-6-18-4-2-14-12(16)11-15/h15H,1-11,13H2,(H,14,16)","GSSHBDFFXJGIDU-UHFFFAOYSA-N" +"1970","NCCOCC1=CN(CC=O)N=N1","[R1]NCCOCC1=CN(N=N1)CC(=O)[R2]","184.199","184.096025624","-1.93","13","1","6","1","6","83.03","C7H12N4O2","InChI=1S/C7H12N4O2/c8-1-4-13-6-7-5-11(2-3-12)10-9-7/h3,5H,1-2,4,6,8H2","WWHLYZRNFACUHW-UHFFFAOYSA-N" +"1971","NCCCOCC1=CN(CC=O)N=N1","[R1]NCCCOCC1=CN(N=N1)CC(=O)[R2]","198.226","198.111675688","-1.58","14","1","6","1","7","83.03","C8H14N4O2","InChI=1S/C8H14N4O2/c9-2-1-5-14-7-8-6-12(3-4-13)11-10-8/h4,6H,1-3,5,7,9H2","GQJYGCIBXJGENN-UHFFFAOYSA-N" +"1972","NCCCN1C=C(COCCOCCOCC2=CN(CC=O)N=N2)N=N1","[R1]NCCCN1C=C(N=N1)COCCOCCOCC2=CN(N=N2)CC(=O)[R2]","367.41","367.19680228","-2.64","26","2","11","1","15","132.2","C15H25N7O4","InChI=1S/C15H25N7O4/c16-2-1-3-21-10-14(17-19-21)12-25-8-6-24-7-9-26-13-15-11-22(4-5-23)20-18-15/h5,10-11H,1-4,6-9,12-13,16H2","QAHTZHITITWJFS-UHFFFAOYSA-N" +"1973","NCCCN1C=C(COCCOCCOCCOCC2=CN(CC=O)N=N2)N=N1","[R1]NCCCN1C=C(N=N1)COCCOCCOCCOCC2=CN(N=N2)CC(=O)[R2]","411.463","411.223017028","-2.79","29","2","12","1","18","141.43","C17H29N7O5","InChI=1S/C17H29N7O5/c18-2-1-3-23-12-16(19-21-23)14-28-10-8-26-6-7-27-9-11-29-15-17-13-24(4-5-25)22-20-17/h5,12-13H,1-4,6-11,14-15,18H2","DXRPRYARMDCNST-UHFFFAOYSA-N" +"1974","CC(=O)NCCCCCCCCCCC=O","[R1]CC(=O)NCCCCCCCCCCC(=O)[R2]","227.348","227.18852904","2.75","16","0","2","1","11","46.17","C13H25NO2","InChI=1S/C13H25NO2/c1-13(16)14-11-9-7-5-3-2-4-6-8-10-12-15/h12H,2-11H2,1H3,(H,14,16)","BVCUSMWLJJDLQZ-UHFFFAOYSA-N" +"1975","CC(=O)NCCCCCCCCC=O","[R1]CC(=O)NCCCCCCCCC(=O)[R2]","199.294","199.157228912","1.67","14","0","2","1","9","46.17","C11H21NO2","InChI=1S/C11H21NO2/c1-11(14)12-9-7-5-3-2-4-6-8-10-13/h10H,2-9H2,1H3,(H,12,14)","PCAYNDWCAWUECR-UHFFFAOYSA-N" +"1976","CCCNC(=O)C(C1=CC=C(C)C=C1)N1CCOCC1","[R1]CCCNC(=O)C(C1=CC=C(C=C1)C[R2])N2CCOCC2","276.38","276.183778008","2.19","20","2","3","1","5","41.57","C16H24N2O2","InChI=1S/C16H24N2O2/c1-3-8-17-16(19)15(18-9-11-20-12-10-18)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,17,19)","CZOQRASDJJBSGG-UHFFFAOYSA-N" +"1977","CC1=CC=C(C(C(=O)NCCCCCCCCN)N2CCOCC2)C=C1","[R1]NCCCCCCCCNC(=O)C(C1=CC=C(C=C1)C[R2])N2CCOCC2","361.53","361.27292736","2.87","26","2","4","2","11","67.59","C21H35N3O2","InChI=1S/C21H35N3O2/c1-18-8-10-19(11-9-18)20(24-14-16-26-17-15-24)21(25)23-13-7-5-3-2-4-6-12-22/h8-11,20H,2-7,12-17,22H2,1H3,(H,23,25)","GQMZEHJZTIHBQR-UHFFFAOYSA-N" +"1978","CC1=CC=C(C(C(=O)NCCOCCN)N2CCOCC2)C=C1","[R1]NCCOCCNC(=O)C(C1=CC=C(C=C1)C[R2])N2CCOCC2","321.421","321.205241724","0.21","23","2","5","2","8","76.82","C17H27N3O3","InChI=1S/C17H27N3O3/c1-14-2-4-15(5-3-14)16(20-8-12-23-13-9-20)17(21)19-7-11-22-10-6-18/h2-5,16H,6-13,18H2,1H3,(H,19,21)","SCKPZWPRDYWJAT-UHFFFAOYSA-N" +"1979","CC1=CC=C(C(C(=O)NCCOCCOCCN)N2CCOCC2)C=C1","[R1]NCCOCCOCCNC(=O)C(C1=CC=C(C=C1)C[R2])N2CCOCC2","365.474","365.231456472","0.06","26","2","6","2","11","86.05","C19H31N3O4","InChI=1S/C19H31N3O4/c1-16-2-4-17(5-3-16)18(22-8-12-26-13-9-22)19(23)21-7-11-25-15-14-24-10-6-20/h2-5,18H,6-15,20H2,1H3,(H,21,23)","QSZILOZQSYLDQP-UHFFFAOYSA-N" +"1980","CC1=CC=C(C(C(=O)NCCOCCOCCOCCN)N2CCOCC2)C=C1","[R1]NCCOCCOCCOCCNC(=O)C(C1=CC=C(C=C1)C[R2])N2CCOCC2","409.527","409.25767122","-0.09","29","2","7","2","14","95.28","C21H35N3O5","InChI=1S/C21H35N3O5/c1-18-2-4-19(5-3-18)20(24-8-12-28-13-9-24)21(25)23-7-11-27-15-17-29-16-14-26-10-6-22/h2-5,20H,6-17,22H2,1H3,(H,23,25)","QGXIFRSYJLTHHV-UHFFFAOYSA-N" +"1981","CCCCC1=CN(CCCCCCCO)N=N1","[R1]CCCCC1=CN(N=N1)CCCCCCCO[R2]","239.363","239.19976242","2.64","17","1","4","1","10","50.94","C13H25N3O","InChI=1S/C13H25N3O/c1-2-3-9-13-12-16(15-14-13)10-7-5-4-6-8-11-17/h12,17H,2-11H2,1H3","BMPLYQYIDNRXTH-UHFFFAOYSA-N" +"1982","CCCCCCC(=O)N1CCC2(CCNC2=O)CC1","[R1]N1CCC2(C1=O)CCN(CC2)C(=O)CCCCCC[R2]","266.385","266.199428072","1.9","19","2","2","1","5","49.41","C15H26N2O2","InChI=1S/C15H26N2O2/c1-2-3-4-5-6-13(18)17-11-8-15(9-12-17)7-10-16-14(15)19/h2-12H2,1H3,(H,16,19)","VJWKBDGZXIMAEI-UHFFFAOYSA-N" +"1983","CCCCCC(=O)N1CCC2(CCNC2=O)CC1","[R1]N1CCC2(C1=O)CCN(CC2)C(=O)CCCCC[R2]","252.358","252.183778008","1.36","18","2","2","1","4","49.41","C14H24N2O2","InChI=1S/C14H24N2O2/c1-2-3-4-5-12(17)16-10-7-14(8-11-16)6-9-15-13(14)18/h2-11H2,1H3,(H,15,18)","DZJSGVOZCJJWGL-UHFFFAOYSA-N" +"1984","CCOCCC(=O)N1CCC2(CCNC2=O)CC1","[R1]N1CCC2(C1=O)CCN(CC2)C(=O)CCOCC[R2]","254.33","254.163042564","-0.4","18","2","3","1","4","58.64","C13H22N2O3","InChI=1S/C13H22N2O3/c1-2-18-10-3-11(16)15-8-5-13(6-9-15)4-7-14-12(13)17/h2-10H2,1H3,(H,14,17)","SASMWDHFJMGHJR-UHFFFAOYSA-N" +"1985","CCCOCC=O","[R1]C(=O)COCCC[R2]","102.133","102.06807956","0.5","7","0","2","0","4","26.3","C5H10O2","InChI=1S/C5H10O2/c1-2-4-7-5-3-6/h3H,2,4-5H2,1H3","YFPMKTSZVUDZDO-UHFFFAOYSA-N" +"1986","COCCCC=O","[R1]C(=O)CCCOC[R2]","102.133","102.06807956","-0.13","7","0","2","0","4","26.3","C5H10O2","InChI=1S/C5H10O2/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3","ZRMAOFSYSYAOHQ-UHFFFAOYSA-N" +"1987","O=CC1CCCCC1","[R1]C(=O)[C@H]1CC[C@@H](CC1)[R2]","112.172","112.088815004","1.81","8","1","1","0","1","17.07","C7H12O","InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2","KVFDZFBHBWTVID-UHFFFAOYSA-N" +"1988","CCN1CC(C=O)C1","[R1]C(=O)C1CN(C1)CC[R2]","113.16","113.084063972","-0.13","8","1","2","0","2","20.31","C6H11NO","InChI=1S/C6H11NO/c1-2-7-3-6(4-7)5-8/h5-6H,2-4H2,1H3","YJQQNNDSWWJUSN-UHFFFAOYSA-N" +"1989","CCN1CCC(C=O)CC1","[R1]C(=O)C1CCN(CC1)CC[R2]","141.214","141.1153641","0.59","10","1","2","0","2","20.31","C8H15NO","InChI=1S/C8H15NO/c1-2-9-5-3-8(7-10)4-6-9/h7-8H,2-6H2,1H3","CJWYRHTUDJMLSU-UHFFFAOYSA-N" +"1990","O=CNC1CCC1","[R1]C(=O)NC1CC(C1)[R2]","99.133","99.068413908","1.05","7","1","1","1","2","29.1","C5H9NO","InChI=1S/C5H9NO/c7-4-6-5-2-1-3-5/h4-5H,1-3H2,(H,6,7)","MFXUSQSDQJBLBN-UHFFFAOYSA-N" +"1991","CNC1CCC1","[R1]CNC1CC(C1)[R2]","85.15","85.089149352","0.71","6","1","1","1","1","12.03","C5H11N","InChI=1S/C5H11N/c1-6-5-3-2-4-5/h5-6H,2-4H2,1H3","JSIGUUUNVYUWQT-UHFFFAOYSA-N" +"1992","O=CN1CCCC1","[R1]C(=O)N1CCC(C1)[R2]","99.133","99.068413908","0.77","7","1","1","0","1","20.31","C5H9NO","InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2","AGRIQBHIKABLPJ-UHFFFAOYSA-N" +"1993","O=CN1CCCCC1","[R1]C(=O)N1CCC(CC1)[R2]","113.16","113.084063972","1.13","8","1","1","0","1","20.31","C6H11NO","InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2","FEWLNYSYJNLUOO-UHFFFAOYSA-N" +"1994","O=[SH](=O)N1CCCCC1","[R1]S(=O)(=O)N1CCC(CC1)[R2]","149.215","149.051049592","1.38","9","1","2","1","1","37.38","C5H11NO2S","InChI=1S/C5H11NO2S/c7-9(8)6-4-2-1-3-5-6/h9H,1-5H2","NSDFOXRWXWGJNN-UHFFFAOYSA-N" +"1995","CN1CCCCC1","[R1]CN1CCC(CC1)[R2]","99.177","99.104799416","1.11","7","1","1","0","0","3.24","C6H13N","InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3","PAMIQIKDUOTOBW-UHFFFAOYSA-N" +"1996","O=CN1CCC(F)CC1","[R1]C(=O)N1CCC(CC1)([R2])F","131.15","131.07464216","1.18","9","1","1","0","1","20.31","C6H10FNO","InChI=1S/C6H10FNO/c7-6-1-3-8(5-9)4-2-6/h5-6H,1-4H2","NQGAZZBLKBCTFQ-UHFFFAOYSA-N" +"1997","O=CN1CCCCC1","[R1]C(=O)N1CCCC(C1)[R2]","113.16","113.084063972","1.13","8","1","1","0","1","20.31","C6H11NO","InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2","FEWLNYSYJNLUOO-UHFFFAOYSA-N" +"1998","O=CNC1CCC1","[R1]CC(=O)N[C@H]1C[C@H](C1)C[R2]","99.133","99.068413908","1.05","7","1","1","1","2","29.1","C5H9NO","InChI=1S/C5H9NO/c7-4-6-5-2-1-3-5/h4-5H,1-3H2,(H,6,7)","MFXUSQSDQJBLBN-UHFFFAOYSA-N" +"1999","O=CNC1CCC1","[R1]C(=O)N[C@H]1C[C@@H](C1)[R2]","99.133","99.068413908","1.05","7","1","1","1","2","29.1","C5H9NO","InChI=1S/C5H9NO/c7-4-6-5-2-1-3-5/h4-5H,1-3H2,(H,6,7)","MFXUSQSDQJBLBN-UHFFFAOYSA-N" +"2000","CCCCOC","[R1]CCCCOC[R2]","88.15","88.088815004","1.33","6","0","1","0","3","9.23","C5H12O","InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3","CXBDYQVECUFKRK-UHFFFAOYSA-N" +"2001","CCCCCCOC","[R1]CCCCCCOC[R2]","116.204","116.120115132","2.41","8","0","1","0","5","9.23","C7H16O","InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3","ICBJCVRQDSQPGI-UHFFFAOYSA-N" +"2002","CCCCOCC=O","[R1]CCCCOCC(=O)[R2]","116.16","116.083729624","0.86","8","0","2","0","5","26.3","C6H12O2","InChI=1S/C6H12O2/c1-2-3-5-8-6-4-7/h4H,2-3,5-6H2,1H3","RPLPGIHCAYAYKX-UHFFFAOYSA-N" +"2003","CCC(=O)NCC1=CC=C(C2=NNC=C3C4CC(CC4C(=O)NCCCC=O)C32)C=C1","[R1]C(=O)CCCNC(=O)C1CC2CC1C3=CNN=C(C23)C4=CC=C(C=C4)CNC(=O)CC[R2]","422.529","422.23179082","1.19","31","4","5","3","9","99.66","C24H30N4O3","InChI=1S/C24H30N4O3/c1-2-21(30)26-13-15-5-7-16(8-6-15)23-22-17-11-18(20(22)14-27-28-23)19(12-17)24(31)25-9-3-4-10-29/h5-8,10,14,17-19,22,27H,2-4,9,11-13H2,1H3,(H,25,31)(H,26,30)","DYYFBZUWEBJALT-UHFFFAOYSA-N" +"2004","CCC(=O)NCC1=CC=C(C2=NNC=C3C4CC(C(=O)NCCCC=O)C(C4)C32)C=C1","[R1]C(=O)CCCNC(=O)C1CC2CC1C3C2=CNN=C3C4=CC=C(C=C4)CNC(=O)CC[R2]","422.529","422.23179082","1.19","31","4","5","3","9","99.66","C24H30N4O3","InChI=1S/C24H30N4O3/c1-2-21(30)26-13-15-5-7-16(8-6-15)23-22-18-11-17(20(22)14-27-28-23)12-19(18)24(31)25-9-3-4-10-29/h5-8,10,14,17-19,22,27H,2-4,9,11-13H2,1H3,(H,25,31)(H,26,30)","BFMCJXCINAJTAD-UHFFFAOYSA-N" +"2005","CCCC(=O)N1CCNCC1","[R1]CCCC(=O)N1CCN(CC1)[R2]","156.229","156.126263132","-0.1","11","1","2","1","2","32.34","C8H16N2O","InChI=1S/C8H16N2O/c1-2-3-8(11)10-6-4-9-5-7-10/h9H,2-7H2,1H3","OGQQJMSDOICEAR-UHFFFAOYSA-N" +"2006","CCOCCOCCC(=O)NCCOCCOC","[R1]CCOCCOCCC(=O)NCCOCCOC[R2]","263.334","263.1732729","-0.75","18","0","5","1","13","66.02","C12H25NO5","InChI=1S/C12H25NO5/c1-3-16-10-11-17-6-4-12(14)13-5-7-18-9-8-15-2/h3-11H2,1-2H3,(H,13,14)","XABSOEQIAQGGII-UHFFFAOYSA-N" +"2007","CCCCCCCCCCCC(=O)NCCCCC","[R1]CCCCCCCCCCCC(=O)NCCCCC[R2]","269.473","269.27186474","6.49","19","0","1","1","14","29.1","C17H35NO","InChI=1S/C17H35NO/c1-3-5-7-8-9-10-11-12-13-15-17(19)18-16-14-6-4-2/h3-16H2,1-2H3,(H,18,19)","YOWVGBBAXIJCDK-UHFFFAOYSA-N" +"2008","CCCCCNC(=O)CCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCCC(=O)NCCCCC[R2]","252.362","252.195011388","1.85","18","1","4","1","9","59.81","C13H24N4O","InChI=1S/C13H24N4O/c1-3-5-6-9-14-13(18)8-7-10-17-11-12(4-2)15-16-17/h11H,3-10H2,1-2H3,(H,14,18)","CQGVQAZZWCEPTD-UHFFFAOYSA-N" +"2009","CCN1CCN(C(C)=O)CC1","[R1]CC(=O)N1CCN(CC1)CC[R2]","156.229","156.126263132","-0.1","11","1","2","0","1","23.55","C8H16N2O","InChI=1S/C8H16N2O/c1-3-9-4-6-10(7-5-9)8(2)11/h3-7H2,1-2H3","VUHRYOBNDRCGBH-UHFFFAOYSA-N" +"2010","C#CCOCCOCCOCCN","[R1]NCCOCCOCCOCC#C[R2]","187.239","187.120843404","-1.04","13","0","4","1","9","53.71","C9H17NO3","InChI=1S/C9H17NO3/c1-2-4-11-6-8-13-9-7-12-5-3-10/h1H,3-10H2","MREICTHRFCQNJR-UHFFFAOYSA-N" +"2011","C#CCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCC#C[R2]","231.292","231.147058152","-1.19","16","0","5","1","12","62.94","C11H21NO4","InChI=1S/C11H21NO4/c1-2-4-13-6-8-15-10-11-16-9-7-14-5-3-12/h1H,3-12H2","QDLPAHLHHBCWOW-UHFFFAOYSA-N" +"2012","O=C(CO)NCCC1CCNCC1","[R1]OCC(=O)NCCC1CCN(CC1)[R2]","186.255","186.136827816","-0.44","13","1","3","3","4","61.36","C9H18N2O2","InChI=1S/C9H18N2O2/c12-7-9(13)11-6-3-8-1-4-10-5-2-8/h8,10,12H,1-7H2,(H,11,13)","XGZZJXUJOWQVGW-UHFFFAOYSA-N" +"2013","CNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NC[R2]","199.298","199.168462292","-0.43","14","1","3","2","5","44.37","C10H21N3O","InChI=1S/C10H21N3O/c1-11-10(14)4-2-3-7-13-8-5-12-6-9-13/h12H,2-9H2,1H3,(H,11,14)","LHXMGEBYPOVESK-UHFFFAOYSA-N" +"2014","CCCCCNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NCCCCC[R2]","255.406","255.231062548","1.36","18","1","3","2","9","44.37","C14H29N3O","InChI=1S/C14H29N3O/c1-2-3-5-8-16-14(18)7-4-6-11-17-12-9-15-10-13-17/h15H,2-13H2,1H3,(H,16,18)","XOZRQKULSOGRDF-UHFFFAOYSA-N" +"2015","CCCCCCNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NCCCCCC[R2]","269.433","269.246712612","1.9","19","1","3","2","10","44.37","C15H31N3O","InChI=1S/C15H31N3O/c1-2-3-4-6-9-17-15(19)8-5-7-12-18-13-10-16-11-14-18/h16H,2-14H2,1H3,(H,17,19)","DASYLTVDLWJZEQ-UHFFFAOYSA-N" +"2016","CCCCCCCNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NCCCCCCC[R2]","283.46","283.262362676","2.45","20","1","3","2","11","44.37","C16H33N3O","InChI=1S/C16H33N3O/c1-2-3-4-5-7-10-18-16(20)9-6-8-13-19-14-11-17-12-15-19/h17H,2-15H2,1H3,(H,18,20)","VFXPVGBISDBEKT-UHFFFAOYSA-N" +"2017","CCCCCCCCNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NCCCCCCCC[R2]","297.487","297.27801274","2.99","21","1","3","2","12","44.37","C17H35N3O","InChI=1S/C17H35N3O/c1-2-3-4-5-6-8-11-19-17(21)10-7-9-14-20-15-12-18-13-16-20/h18H,2-16H2,1H3,(H,19,21)","GOACSYOXHMXHOK-UHFFFAOYSA-N" +"2018","CCCCCCCCCNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NCCCCCCCCC[R2]","311.514","311.293662804","3.53","22","1","3","2","13","44.37","C18H37N3O","InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-9-12-20-18(22)11-8-10-15-21-16-13-19-14-17-21/h19H,2-17H2,1H3,(H,20,22)","KZJBZGGHNVWGPX-UHFFFAOYSA-N" +"2019","CCCCCCCCCCNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NCCCCCCCCCC[R2]","325.541","325.309312868","4.07","23","1","3","2","14","44.37","C19H39N3O","InChI=1S/C19H39N3O/c1-2-3-4-5-6-7-8-10-13-21-19(23)12-9-11-16-22-17-14-20-15-18-22/h20H,2-18H2,1H3,(H,21,23)","IQKAOKVZFFJQBP-UHFFFAOYSA-N" +"2020","C#CCCCCCN","[R1]NCCCCCC#C[R2]","111.188","111.104799416","1.12","8","0","1","1","4","26.02","C7H13N","InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h1H,3-8H2","CTJWRSXGDBETPH-UHFFFAOYSA-N" +"2021","C#CCCCCCCN","[R1]NCCCCCCC#C[R2]","125.215","125.12044948","1.66","9","0","1","1","5","26.02","C8H15N","InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h1H,3-9H2","REQFTYFGWVLWOQ-UHFFFAOYSA-N" +"2022","C#CC1CCNCC1","[R1]N1CCC(CC1)C#C[R2]","109.172","109.089149352","0.65","8","1","1","1","0","12.03","C7H11N","InChI=1S/C7H11N/c1-2-7-3-5-8-6-4-7/h1,7-8H,3-6H2","FWOORBMXLUBSEV-UHFFFAOYSA-N" +"2023","C#CCCC1CNC1","[R1]N1CC(C1)CCC#C[R2]","109.172","109.089149352","0.76","8","1","1","1","2","12.03","C7H11N","InChI=1S/C7H11N/c1-2-3-4-7-5-8-6-7/h1,7-8H,3-6H2","CJHVFGJFAJRSHN-UHFFFAOYSA-N" +"2024","C#CCC1CNC1","[R1]N1CC(C1)CC#C[R2]","95.145","95.073499288","0.4","7","1","1","1","1","12.03","C6H9N","InChI=1S/C6H9N/c1-2-3-6-4-7-5-6/h1,6-7H,3-5H2","JUGWORXESDWGEC-UHFFFAOYSA-N" +"2025","C#CCCCNC","[R1]N(C)CCCC#C[R2]","97.161","97.089149352","0.73","7","0","1","1","3","12.03","C6H11N","InChI=1S/C6H11N/c1-3-4-5-6-7-2/h1,7H,4-6H2,2H3","CDHPRJMTVOIFIZ-UHFFFAOYSA-N" +"2026","CC(=O)NCCOCCC=O","[R1]C(=O)CCOCCNC(=O)C[R2]","159.185","159.089543276","-1.17","11","0","3","1","6","55.4","C7H13NO3","InChI=1S/C7H13NO3/c1-7(10)8-3-6-11-5-2-4-9/h4H,2-3,5-6H2,1H3,(H,8,10)","APGOPPLHRDXWQM-UHFFFAOYSA-N" +"2027","CC=O","[R1]CC(=O)[R2]","44.053","44.026214748","-0.27","3","0","1","0","0","17.07","C2H4O","InChI=1S/C2H4O/c1-2-3/h2H,1H3","IKHGUXGNUITLKF-UHFFFAOYSA-N" +"2028","CCCCCCCCCCCC=O","[R1]CCCCCCCCCCCC(=O)[R2]","184.323","184.182715388","4.89","13","0","1","0","10","17.07","C12H24O","InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3","HFJRKMMYBMWEAD-UHFFFAOYSA-N" +"2029","CC(N)=O","[R1]CC(=O)N[R2]","59.068","59.03711378","-0.86","4","0","1","1","0","43.09","C2H5NO","InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","DLFVBJFMPXGRIB-UHFFFAOYSA-N" +"2030","CCCCCCCCCCCC(N)=O","[R1]CCCCCCCCCCCC(=O)N[R2]","199.338","199.19361442","4.3","14","0","1","1","10","43.09","C12H25NO","InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)","ILRSCQWREDREME-UHFFFAOYSA-N" +"2031","O=CC1CN(CCCCCCCO)C1","[R1]C(=O)C1CN(C1)CCCCCCCO[R2]","199.294","199.157228912","0.79","14","1","3","1","8","40.54","C11H21NO2","InChI=1S/C11H21NO2/c13-7-5-3-1-2-4-6-12-8-11(9-12)10-14/h10-11,13H,1-9H2","PKTLUVTUHFBFIG-UHFFFAOYSA-N" +"2032","CCCCCC(=O)N1CCC1","[R1]CCCCCC(=O)N1CC(C1)[R2]","155.241","155.131014164","1.77","11","1","1","0","4","20.31","C9H17NO","InChI=1S/C9H17NO/c1-2-3-4-6-9(11)10-7-5-8-10/h2-8H2,1H3","LKYVLSUGVSIEDI-UHFFFAOYSA-N" +"2033","CCCCCCCC(=O)N1CCC1","[R1]CCCCCCCC(=O)N1CC(C1)[R2]","183.295","183.162314292","2.85","13","1","1","0","6","20.31","C11H21NO","InChI=1S/C11H21NO/c1-2-3-4-5-6-8-11(13)12-9-7-10-12/h2-10H2,1H3","WGHCJSBIZXMIJJ-UHFFFAOYSA-N" +"2034","CCCCCCCCN1CCC1","[R1]CCCCCCCCN1CC(C1)[R2]","169.312","169.183049736","3.81","12","1","1","0","7","3.24","C11H23N","InChI=1S/C11H23N/c1-2-3-4-5-6-7-9-12-10-8-11-12/h2-11H2,1H3","WUCWRYINZZDVKI-UHFFFAOYSA-N" +"2035","CCOCCOCCN1CCC1","[R1]CCOCCOCCN1CC(C1)[R2]","173.256","173.141578848","0.47","12","1","3","0","7","21.7","C9H19NO2","InChI=1S/C9H19NO2/c1-2-11-8-9-12-7-6-10-4-3-5-10/h2-9H2,1H3","ISSBYPJTFKCZCG-UHFFFAOYSA-N" +"2036","NCC1CN(CCCCC=O)C1","[R1]C(=O)CCCCN1CC(C1)CN[R2]","170.256","170.141913196","-0.5","12","1","3","1","6","46.33","C9H18N2O","InChI=1S/C9H18N2O/c10-6-9-7-11(8-9)4-2-1-3-5-12/h5,9H,1-4,6-8,10H2","IHDOCCNAOFFMKP-UHFFFAOYSA-N" +"2037","NCC1CN(CCCCCC=O)C1","[R1]C(=O)CCCCCN1CC(C1)CN[R2]","184.283","184.15756326","-0.14","13","1","3","1","7","46.33","C10H20N2O","InChI=1S/C10H20N2O/c11-7-10-8-12(9-10)5-3-1-2-4-6-13/h6,10H,1-5,7-9,11H2","OQHXHCKBQJUWGA-UHFFFAOYSA-N" +"2038","NCC1CN(CCCCCCCC=O)C1","[R1]C(=O)CCCCCCCN1CC(C1)CN[R2]","212.337","212.188863388","0.94","15","1","3","1","9","46.33","C12H24N2O","InChI=1S/C12H24N2O/c13-9-12-10-14(11-12)7-5-3-1-2-4-6-8-15/h8,12H,1-7,9-11,13H2","VAUMLNDFYBKSII-UHFFFAOYSA-N" +"2039","NCC1CN(CCCCCCC=O)C1","[R1]C(=O)CCCCCCN1CC(C1)CN[R2]","198.31","198.173213324","0.4","14","1","3","1","8","46.33","C11H22N2O","InChI=1S/C11H22N2O/c12-8-11-9-13(10-11)6-4-2-1-3-5-7-14/h7,11H,1-6,8-10,12H2","MPSKDQZTZNZHLE-UHFFFAOYSA-N" +"2040","CCOCCOCCN1CC(C)C1","[R1]CCOCCOCCN1CC(C1)C[R2]","187.283","187.157228912","0.9","13","1","3","0","7","21.7","C10H21NO2","InChI=1S/C10H21NO2/c1-3-12-6-7-13-5-4-11-8-10(2)9-11/h10H,3-9H2,1-2H3","IKKKXYQLLHHMKV-UHFFFAOYSA-N" +"2041","CCCCC(=O)N1CC(C)C1","[R1]CCCCC(=O)N1CC(C1)C[R2]","155.241","155.131014164","1.66","11","1","1","0","3","20.31","C9H17NO","InChI=1S/C9H17NO/c1-3-4-5-9(11)10-6-8(2)7-10/h8H,3-7H2,1-2H3","DLAWVUQWYIJMEQ-UHFFFAOYSA-N" +"2042","CCCCCC(=O)N1CC(C)C1","[R1]CCCCCC(=O)N1CC(C1)C[R2]","169.268","169.146664228","2.2","12","1","1","0","4","20.31","C10H19NO","InChI=1S/C10H19NO/c1-3-4-5-6-10(12)11-7-9(2)8-11/h9H,3-8H2,1-2H3","DNVRYNJJHPBQNC-UHFFFAOYSA-N" +"2043","CCCCCCC(=O)N1CC(C)C1","[R1]CCCCCCC(=O)N1CC(C1)C[R2]","183.295","183.162314292","2.74","13","1","1","0","5","20.31","C11H21NO","InChI=1S/C11H21NO/c1-3-4-5-6-7-11(13)12-8-10(2)9-12/h10H,3-9H2,1-2H3","FUYRACSKQSXZQQ-UHFFFAOYSA-N" +"2044","CCCCCCCC(=O)N1CC(C)C1","[R1]CCCCCCCC(=O)N1CC(C1)C[R2]","197.322","197.177964356","3.29","14","1","1","0","6","20.31","C12H23NO","InChI=1S/C12H23NO/c1-3-4-5-6-7-8-12(14)13-9-11(2)10-13/h11H,3-10H2,1-2H3","RMNPLJVHWJMGIV-UHFFFAOYSA-N" +"2045","CCCCCCN1CC(C)C1","[R1]CCCCCCN1CC(C1)C[R2]","155.285","155.167399672","3.17","11","1","1","0","5","3.24","C10H21N","InChI=1S/C10H21N/c1-3-4-5-6-7-11-8-10(2)9-11/h10H,3-9H2,1-2H3","ILSANLAHAGYEGQ-UHFFFAOYSA-N" +"2046","CCCCCCCN1CC(C)C1","[R1]CCCCCCCN1CC(C1)C[R2]","169.312","169.183049736","3.71","12","1","1","0","6","3.24","C11H23N","InChI=1S/C11H23N/c1-3-4-5-6-7-8-12-9-11(2)10-12/h11H,3-10H2,1-2H3","YLIPJFSPTUSDPX-UHFFFAOYSA-N" +"2047","CCCCCCCCN1CC(C)C1","[R1]CCCCCCCCN1CC(C1)C[R2]","183.339","183.1986998","4.25","13","1","1","0","7","3.24","C12H25N","InChI=1S/C12H25N/c1-3-4-5-6-7-8-9-13-10-12(2)11-13/h12H,3-11H2,1-2H3","ZHFUVSYMKMCLHO-UHFFFAOYSA-N" +"2048","CCCCNC(=O)CCCCCO","[R1]OCCCCCC(=O)NCCCC[R2]","187.283","187.157228912","1.11","13","0","2","2","8","49.33","C10H21NO2","InChI=1S/C10H21NO2/c1-2-3-8-11-10(13)7-5-4-6-9-12/h12H,2-9H2,1H3,(H,11,13)","YKHUYCYLYYNPSM-UHFFFAOYSA-N" +"2049","O=CCCCNC(=O)CCC=O","[R1]C(=O)CCCNC(=O)CCC(=O)[R2]","171.196","171.089543276","-1.3","12","0","3","1","7","63.24","C8H13NO3","InChI=1S/C8H13NO3/c10-6-2-1-5-9-8(12)4-3-7-11/h6-7H,1-5H2,(H,9,12)","SKLRXSCPVXBXCO-UHFFFAOYSA-N" +"2050","O=CCCCCNC(=O)CCC=O","[R1]C(=O)CCCCNC(=O)CCC(=O)[R2]","185.223","185.10519334","-0.94","13","0","3","1","8","63.24","C9H15NO3","InChI=1S/C9H15NO3/c11-7-3-1-2-6-10-9(13)5-4-8-12/h7-8H,1-6H2,(H,10,13)","MKFLOQUEQSFDQC-UHFFFAOYSA-N" +"2051","O=CCCCCCNC(=O)CCC=O","[R1]C(=O)CCCCCNC(=O)CCC(=O)[R2]","199.25","199.120843404","-0.59","14","0","3","1","9","63.24","C10H17NO3","InChI=1S/C10H17NO3/c12-8-4-2-1-3-7-11-10(14)6-5-9-13/h8-9H,1-7H2,(H,11,14)","HQPRYQBUTVJJOR-UHFFFAOYSA-N" +"2052","O=CCCCCCCNC(=O)CCC=O","[R1]C(=O)CCCCCCNC(=O)CCC(=O)[R2]","213.277","213.136493468","-0.05","15","0","3","1","10","63.24","C11H19NO3","InChI=1S/C11H19NO3/c13-9-5-3-1-2-4-8-12-11(15)7-6-10-14/h9-10H,1-8H2,(H,12,15)","VYFWSDADWGESQE-UHFFFAOYSA-N" +"2053","O=CCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCCCCCCNC(=O)CCC(=O)[R2]","227.304","227.152143532","0.5","16","0","3","1","11","63.24","C12H21NO3","InChI=1S/C12H21NO3/c14-10-6-4-2-1-3-5-9-13-12(16)8-7-11-15/h10-11H,1-9H2,(H,13,16)","MZRUJUVKICNTBF-UHFFFAOYSA-N" +"2054","CCC(=O)NCCCC=O","[R1]C(=O)CCCNC(=O)CC[R2]","143.186","143.094628656","-0.2","10","0","2","1","5","46.17","C7H13NO2","InChI=1S/C7H13NO2/c1-2-7(10)8-5-3-4-6-9/h6H,2-5H2,1H3,(H,8,10)","XVHHPOUFOALLIJ-UHFFFAOYSA-N" +"2055","CCC(=O)NCCCCC=O","[R1]C(=O)CCCCNC(=O)CC[R2]","157.213","157.11027872","0.16","11","0","2","1","6","46.17","C8H15NO2","InChI=1S/C8H15NO2/c1-2-8(11)9-6-4-3-5-7-10/h7H,2-6H2,1H3,(H,9,11)","VEBVUJNCLGPSGK-UHFFFAOYSA-N" +"2056","CCC(=O)NCCCCCC=O","[R1]C(=O)CCCCCNC(=O)CC[R2]","171.24","171.125928784","0.52","12","0","2","1","7","46.17","C9H17NO2","InChI=1S/C9H17NO2/c1-2-9(12)10-7-5-3-4-6-8-11/h8H,2-7H2,1H3,(H,10,12)","DPTXVSMJDFUDHU-UHFFFAOYSA-N" +"2057","CCC(=O)NCCCCCCC=O","[R1]C(=O)CCCCCCNC(=O)CC[R2]","185.267","185.141578848","1.06","13","0","2","1","8","46.17","C10H19NO2","InChI=1S/C10H19NO2/c1-2-10(13)11-8-6-4-3-5-7-9-12/h9H,2-8H2,1H3,(H,11,13)","FYBJQBZQOMNYNF-UHFFFAOYSA-N" +"2058","CCC(=O)NCCCCCCCC=O","[R1]C(=O)CCCCCCCNC(=O)CC[R2]","199.294","199.157228912","1.6","14","0","2","1","9","46.17","C11H21NO2","InChI=1S/C11H21NO2/c1-2-11(14)12-9-7-5-3-4-6-8-10-13/h10H,2-9H2,1H3,(H,12,14)","ZNLJJEIDLGQNKY-UHFFFAOYSA-N" +"2059","CCC(=O)NCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCNC(=O)CC[R2]","241.375","241.204179104","3.22","17","0","2","1","12","46.17","C14H27NO2","InChI=1S/C14H27NO2/c1-2-14(17)15-12-10-8-6-4-3-5-7-9-11-13-16/h13H,2-12H2,1H3,(H,15,17)","IISFBNGXOHTZRV-UHFFFAOYSA-N" +"2060","CCC(=O)NCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCNC(=O)CC[R2]","255.402","255.219829168","3.77","18","0","2","1","13","46.17","C15H29NO2","InChI=1S/C15H29NO2/c1-2-15(18)16-13-11-9-7-5-3-4-6-8-10-12-14-17/h14H,2-13H2,1H3,(H,16,18)","JLRKEKNXGNIOIS-UHFFFAOYSA-N" +"2061","O=CCCCCC(=O)N(CC=O)CCS","[R1]C(=O)CCCCC(=O)N(CCS)CC(=O)[R2]","231.317","231.092914404","-0.38","15","0","4","1","9","54.45","C10H17NO3S","InChI=1S/C10H17NO3S/c12-7-3-1-2-4-10(14)11(5-8-13)6-9-15/h7-8,15H,1-6,9H2","CIYIWJAHSZMZHT-UHFFFAOYSA-N" +"2062","O=CCCCCCCC(=O)N(CC=O)CCS","[R1]C(=O)CCCCCCC(=O)N(CCS)CC(=O)[R2]","259.371","259.124214532","0.71","17","0","4","1","11","54.45","C12H21NO3S","InChI=1S/C12H21NO3S/c14-9-5-3-1-2-4-6-12(16)13(7-10-15)8-11-17/h9-10,17H,1-8,11H2","KDLSVNWBEJLHFU-UHFFFAOYSA-N" +"2063","O=CCCCCCCCCC(=O)N(CC=O)CCS","[R1]C(=O)CCCCCCCCC(=O)N(CCS)CC(=O)[R2]","287.425","287.15551466","1.79","19","0","4","1","13","54.45","C14H25NO3S","InChI=1S/C14H25NO3S/c16-11-7-5-3-1-2-4-6-8-14(18)15(9-12-17)10-13-19/h11-12,19H,1-10,13H2","PMLAVCZSJPIAPE-UHFFFAOYSA-N" +"2064","O=CCCCCCCCCCCC(=O)N(CC=O)CCS","[R1]C(=O)CCCCCCCCCCC(=O)N(CCS)CC(=O)[R2]","315.479","315.186814788","2.87","21","0","4","1","15","54.45","C16H29NO3S","InChI=1S/C16H29NO3S/c18-13-9-7-5-3-1-2-4-6-8-10-16(20)17(11-14-19)12-15-21/h13-14,21H,1-12,15H2","CQYJECFHICTEFY-UHFFFAOYSA-N" +"2065","CCNC(=O)CN(CCS)C(=O)CCC=O","[R1]C(=O)CCC(=O)N(CCS)CC(=O)NCC[R2]","246.332","246.103813436","-0.91","16","0","4","2","8","66.48","C10H18N2O3S","InChI=1S/C10H18N2O3S/c1-2-11-9(14)8-12(5-7-16)10(15)4-3-6-13/h6,16H,2-5,7-8H2,1H3,(H,11,14)","XOGPXGRENPGGCK-UHFFFAOYSA-N" +"2066","CCNC(=O)CN(CCS)C(=O)CCCCC=O","[R1]C(=O)CCCCC(=O)N(CCS)CC(=O)NCC[R2]","274.386","274.135113564","-0.19","18","0","4","2","10","66.48","C12H22N2O3S","InChI=1S/C12H22N2O3S/c1-2-13-11(16)10-14(7-9-18)12(17)6-4-3-5-8-15/h8,18H,2-7,9-10H2,1H3,(H,13,16)","KWZPVOLIYILKJB-UHFFFAOYSA-N" +"2067","CCNC(=O)CN(CCS)C(=O)CCCCCCC=O","[R1]C(=O)CCCCCCC(=O)N(CCS)CC(=O)NCC[R2]","302.44","302.166413692","0.89","20","0","4","2","12","66.48","C14H26N2O3S","InChI=1S/C14H26N2O3S/c1-2-15-13(18)12-16(9-11-20)14(19)8-6-4-3-5-7-10-17/h10,20H,2-9,11-12H2,1H3,(H,15,18)","FARBCPWXBKYKIT-UHFFFAOYSA-N" +"2068","CCNC(=O)CN(CCS)C(=O)CCCCCCCCC=O","[R1]C(=O)CCCCCCCCC(=O)N(CCS)CC(=O)NCC[R2]","330.494","330.19771382","1.97","22","0","4","2","14","66.48","C16H30N2O3S","InChI=1S/C16H30N2O3S/c1-2-17-15(20)14-18(11-13-22)16(21)10-8-6-4-3-5-7-9-12-19/h12,22H,2-11,13-14H2,1H3,(H,17,20)","NFQAEYAXXUFTMX-UHFFFAOYSA-N" +"2069","CCNC(=O)CN(CCS)C(=O)CCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCC(=O)N(CCS)CC(=O)NCC[R2]","358.548","358.229013948","3.06","24","0","4","2","16","66.48","C18H34N2O3S","InChI=1S/C18H34N2O3S/c1-2-19-17(22)16-20(13-15-24)18(23)12-10-8-6-4-3-5-7-9-11-14-21/h14,24H,2-13,15-16H2,1H3,(H,19,22)","NHESQSBNORYMRF-UHFFFAOYSA-N" +"2070","NCCCC=O","[R1]NCCCC(=O)[R2]","87.122","87.068413908","-0.92","6","0","2","1","3","43.09","C4H9NO","InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2","DZQLQEYLEYWJIB-UHFFFAOYSA-N" +"2071","NCCCCC=O","[R1]NCCCCC(=O)[R2]","101.149","101.084063972","-0.57","7","0","2","1","4","43.09","C5H11NO","InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2","SZBGXBOFCGNPEU-UHFFFAOYSA-N" +"2072","NCCCCCCC=O","[R1]NCCCCCCC(=O)[R2]","129.203","129.1153641","0.33","9","0","2","1","6","43.09","C7H15NO","InChI=1S/C7H15NO/c8-6-4-2-1-3-5-7-9/h7H,1-6,8H2","UGLZOVSJRNQLCS-UHFFFAOYSA-N" +"2073","COCCN","[R1]NCCOC[R2]","75.111","75.068413908","-0.86","5","0","2","1","2","35.25","C3H9NO","InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3","ASUDFOJKTJLAIK-UHFFFAOYSA-N" +"2074","COCCOCCOCCOCCN1C=C(CN)N=N1","[R1]NCC1=CN(N=N1)CCOCCOCCOCCOC[R2]","288.348","288.179755248","-2.07","20","1","8","1","13","93.65","C12H24N4O4","InChI=1S/C12H24N4O4/c1-17-4-5-19-8-9-20-7-6-18-3-2-16-11-12(10-13)14-15-16/h11H,2-10,13H2,1H3","MLDVXBSDNVTZFQ-UHFFFAOYSA-N" +"2075","CNC(=O)C(N)CCCCCNC(=O)CO","[R1]NC(CCCCCNC(=O)CO[R2])C(=O)NC","231.296","231.158291532","-1.24","16","0","4","4","8","104.45","C10H21N3O3","InChI=1S/C10H21N3O3/c1-12-10(16)8(11)5-3-2-4-6-13-9(15)7-14/h8,14H,2-7,11H2,1H3,(H,12,16)(H,13,15)","RUUHMTOIRNQACJ-UHFFFAOYSA-N" +"2076","CNC(=O)[C@@H](CN)NC(=O)CO","[R1]NC[C@H](C(=O)NC)NC(=O)CO[R2]","175.188","175.095691276","-2.67","12","0","4","4","4","104.45","C6H13N3O3","InChI=1S/C6H13N3O3/c1-8-6(12)4(2-7)9-5(11)3-10/h4,10H,2-3,7H2,1H3,(H,8,12)(H,9,11)/t4-/m1/s1","OESKKZJTOHNYDR-SCSAIBSYSA-N" +"2077","CNC(=O)[C@@H](CC1=CC=C(CN)C=C1)NC(=O)CO","[R1]NCC1=CC=C(C=C1)C[C@H](C(=O)NC)NC(=O)CO[R2]","265.313","265.142641468","-0.92","19","1","4","4","6","104.45","C13H19N3O3","InChI=1S/C13H19N3O3/c1-15-13(19)11(16-12(18)8-17)6-9-2-4-10(7-14)5-3-9/h2-5,11,17H,6-8,14H2,1H3,(H,15,19)(H,16,18)/t11-/m1/s1","DNEKBBFDRVBOAR-LLVKDONJSA-N" +"2078","CNC(=O)CNCCCCNC(=O)CO","[R1]N(CCCCNC(=O)CO[R2])CC(=O)NC","217.269","217.142641468","-1.48","15","0","4","4","8","90.46","C9H19N3O3","InChI=1S/C9H19N3O3/c1-10-8(14)6-11-4-2-3-5-12-9(15)7-13/h11,13H,2-7H2,1H3,(H,10,14)(H,12,15)","PFLPPBVXINXNIX-UHFFFAOYSA-N" +"2079","CCCCCCCCCNC(=O)CO","[R1]CCCCCCCCCNC(=O)CO[R2]","201.31","201.172878976","2.85","14","0","2","2","9","49.33","C11H23NO2","InChI=1S/C11H23NO2/c1-2-3-4-5-6-7-8-9-12-11(14)10-13/h13H,2-10H2,1H3,(H,12,14)","LZQITYYAZVMUJA-UHFFFAOYSA-N" +"2080","O=CNCCCCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=C(C=C1)C(=O)NCCCCCNC(=O)[R2]","234.299","234.136827816","2.19","17","1","2","2","8","58.2","C13H18N2O2","InChI=1S/C13H18N2O2/c16-11-14-9-5-2-6-10-15-13(17)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,14,16)(H,15,17)","BTFQUGAEGFIQGB-UHFFFAOYSA-N" +"2081","NCCCCC(=O)NCC1=CC=C(CN)C=C1","[R1]NCCCCC(=O)NCC1=CC=C(C=C1)CN[R2]","235.331","235.168462292","-0.4","17","1","3","3","7","81.14","C13H21N3O","InChI=1S/C13H21N3O/c14-8-2-1-3-13(17)16-10-12-6-4-11(9-15)5-7-12/h4-7H,1-3,8-10,14-15H2,(H,16,17)","HAPHSJOCWOSDTB-UHFFFAOYSA-N" +"2082","NCCCCC(=O)NCCN","[R1]NCCCCC(=O)NCCN[R2]","159.233","159.137162164","-1.69","11","0","3","3","6","81.14","C7H17N3O","InChI=1S/C7H17N3O/c8-4-2-1-3-7(11)10-6-5-9/h1-6,8-9H2,(H,10,11)","MJADOUXUNZIOSR-UHFFFAOYSA-N" +"2083","NCCCCC(=O)NCCO","[R1]NCCCCC(=O)NCCO[R2]","160.217","160.121177752","-1.44","11","0","3","3","6","75.35","C7H16N2O2","InChI=1S/C7H16N2O2/c8-4-2-1-3-7(11)9-5-6-10/h10H,1-6,8H2,(H,9,11)","HPTUIAOLEWYPKS-UHFFFAOYSA-N" +"2084","NCCCCNC(=O)C1=CC=C(N)C=C1","[R1]NCCCCNC(=O)C1=CC=C(C=C1)N[R2]","207.277","207.137162164","0.29","15","1","3","3","5","81.14","C11H17N3O","InChI=1S/C11H17N3O/c12-7-1-2-8-14-11(15)9-3-5-10(13)6-4-9/h3-6H,1-2,7-8,12-13H2,(H,14,15)","BBSGTJMXSSLBBP-UHFFFAOYSA-N" +"2085","NCCCNC(=O)C1=CC=C(CO)C=C1","[R1]NCCCNC(=O)C1=CC=C(C=C1)CO[R2]","208.261","208.121177752","-0.27","15","1","3","3","5","75.35","C11H16N2O2","InChI=1S/C11H16N2O2/c12-6-1-7-13-11(15)10-4-2-9(8-14)3-5-10/h2-5,14H,1,6-8,12H2,(H,13,15)","RNWMTGIVZVMMBV-UHFFFAOYSA-N" +"2086","NCCCCNC(=O)C1=CC=C(CO)C=C1","[R1]NCCCCNC(=O)C1=CC=C(C=C1)CO[R2]","222.288","222.136827816","0.09","16","1","3","3","6","75.35","C12H18N2O2","InChI=1S/C12H18N2O2/c13-7-1-2-8-14-12(16)11-5-3-10(9-15)4-6-11/h3-6,15H,1-2,7-9,13H2,(H,14,16)","XMCXJWHMJOICDM-UHFFFAOYSA-N" +"2087","NCCCCCNC(=O)C1=CC=C(CO)C=C1","[R1]NCCCCCNC(=O)C1=CC=C(C=C1)CO[R2]","236.315","236.15247788","0.44","17","1","3","3","7","75.35","C13H20N2O2","InChI=1S/C13H20N2O2/c14-8-2-1-3-9-15-13(17)12-6-4-11(10-16)5-7-12/h4-7,16H,1-3,8-10,14H2,(H,15,17)","RLUBZNDHBGYOOR-UHFFFAOYSA-N" +"2088","NCCNC(=O)C1=CC=C(CO)C=C1","[R1]NCCNC(=O)C1=CC=C(C=C1)CO[R2]","194.234","194.105527688","-0.63","14","1","3","3","4","75.35","C10H14N2O2","InChI=1S/C10H14N2O2/c11-5-6-12-10(14)9-3-1-8(7-13)2-4-9/h1-4,13H,5-7,11H2,(H,12,14)","AQPOHSLOBQPTME-UHFFFAOYSA-N" +"2089","CCC1=CN(CCOC)N=N1","[R1]CCC1=CN(N=N1)CCOC[R2]","155.201","155.105862036","0.31","11","1","4","0","4","39.94","C7H13N3O","InChI=1S/C7H13N3O/c1-3-7-6-10(9-8-7)4-5-11-2/h6H,3-5H2,1-2H3","GONLUSVGEWCPMZ-UHFFFAOYSA-N" +"2090","CCC1=CN(CCOCCOC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOC[R2]","199.254","199.132076784","0.16","14","1","5","0","7","49.17","C9H17N3O2","InChI=1S/C9H17N3O2/c1-3-9-8-12(11-10-9)4-5-14-7-6-13-2/h8H,3-7H2,1-2H3","ASQBFHDTNMWTBO-UHFFFAOYSA-N" +"2091","CCC1=CN(CCOCCOCCOC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOC[R2]","243.307","243.158291532","0.01","17","1","6","0","10","58.4","C11H21N3O3","InChI=1S/C11H21N3O3/c1-3-11-10-14(13-12-11)4-5-16-8-9-17-7-6-15-2/h10H,3-9H2,1-2H3","HSLPMJUTOBAFIV-UHFFFAOYSA-N" +"2092","CCC1=CN(CCOCCOCCOCCOC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOC[R2]","287.36","287.18450628","-0.13","20","1","7","0","13","67.63","C13H25N3O4","InChI=1S/C13H25N3O4/c1-3-13-12-16(15-14-13)4-5-18-8-9-20-11-10-19-7-6-17-2/h12H,3-11H2,1-2H3","ARHMKVYBYIVQSC-UHFFFAOYSA-N" +"2093","CCC1=CN(CCOCCOCCOCCOCCOC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOCCOC[R2]","331.413","331.210721028","-0.28","23","1","8","0","16","76.86","C15H29N3O5","InChI=1S/C15H29N3O5/c1-3-15-14-18(17-16-15)4-5-20-8-9-22-12-13-23-11-10-21-7-6-19-2/h14H,3-13H2,1-2H3","JRIAOTHANWJMFS-UHFFFAOYSA-N" +"2094","CCCCC(=O)NCCOCCOCCNC(=O)CC","[R1]CCCCC(=O)NCCOCCOCCNC(=O)CC[R2]","288.388","288.204907376","0.4","20","0","4","2","13","76.66","C14H28N2O4","InChI=1S/C14H28N2O4/c1-3-5-6-14(18)16-8-10-20-12-11-19-9-7-15-13(17)4-2/h3-12H2,1-2H3,(H,15,17)(H,16,18)","WABXZKIJKYZWMR-UHFFFAOYSA-N" +"2095","CCCCC(=O)NCCOCCOCCNC(=O)CCC(N)=O","[R1]CCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[R2]","331.413","331.210721028","-1.29","23","0","5","3","15","119.75","C15H29N3O5","InChI=1S/C15H29N3O5/c1-2-3-4-14(20)17-7-9-22-11-12-23-10-8-18-15(21)6-5-13(16)19/h2-12H2,1H3,(H2,16,19)(H,17,20)(H,18,21)","QDBFKFYGVXQNJL-UHFFFAOYSA-N" +"2096","CCCCC(=O)NCCCCCC(N)=O","[R1]CCCCC(=O)NCCCCCC(=O)N[R2]","214.309","214.168127944","0.83","15","0","2","2","9","72.19","C11H22N2O2","InChI=1S/C11H22N2O2/c1-2-3-8-11(15)13-9-6-4-5-7-10(12)14/h2-9H2,1H3,(H2,12,14)(H,13,15)","JPEONIAOJWHVKX-UHFFFAOYSA-N" +"2097","CC1=CN(CCC(=O)NCCCCCC(N)=O)N=N1","[R1]CC1=CN(N=N1)CCC(=O)NCCCCCC(=O)N[R2]","267.333","267.169524912","-0.81","19","1","5","2","9","102.9","C12H21N5O2","InChI=1S/C12H21N5O2/c1-10-9-17(16-15-10)8-6-12(19)14-7-4-2-3-5-11(13)18/h9H,2-8H2,1H3,(H2,13,18)(H,14,19)","NINMHIMKRHXZOX-UHFFFAOYSA-N" +"2098","CCCC1=CN(CCC(=O)NCCCCCC(N)=O)N=N1","[R1]CCCC1=CN(N=N1)CCC(=O)NCCCCCC(=O)N[R2]","295.387","295.20082504","-0.02","21","1","5","2","11","102.9","C14H25N5O2","InChI=1S/C14H25N5O2/c1-2-6-12-11-19(18-17-12)10-8-14(21)16-9-5-3-4-7-13(15)20/h11H,2-10H2,1H3,(H2,15,20)(H,16,21)","UBRZYHYFCKSPEW-UHFFFAOYSA-N" +"2099","CCCCC1=CN(CCC(=O)NCCCCCC(N)=O)N=N1","[R1]CCCCC1=CN(N=N1)CCC(=O)NCCCCCC(=O)N[R2]","309.414","309.216475104","0.52","22","1","5","2","12","102.9","C15H27N5O2","InChI=1S/C15H27N5O2/c1-2-3-7-13-12-20(19-18-13)11-9-15(22)17-10-6-4-5-8-14(16)21/h12H,2-11H2,1H3,(H2,16,21)(H,17,22)","PRHQUIAOQZZTSR-UHFFFAOYSA-N" +"2100","CCCCCCCCCC1=CN(CCC(=O)NCCCCCC(N)=O)N=N1","[R1]CCCCCCCCCC1=CN(N=N1)CCC(=O)NCCCCCC(=O)N[R2]","379.549","379.294725424","3.23","27","1","5","2","17","102.9","C20H37N5O2","InChI=1S/C20H37N5O2/c1-2-3-4-5-6-7-9-12-18-17-25(24-23-18)16-14-20(27)22-15-11-8-10-13-19(21)26/h17H,2-16H2,1H3,(H2,21,26)(H,22,27)","ASOAZWHDZMBXPJ-UHFFFAOYSA-N" +"2101","CC(=O)NCCCCCCCO","[R1]CC(=O)NCCCCCCCO[R2]","173.256","173.141578848","0.83","12","0","2","2","7","49.33","C9H19NO2","InChI=1S/C9H19NO2/c1-9(12)10-7-5-3-2-4-6-8-11/h11H,2-8H2,1H3,(H,10,12)","PQEXLWAOJGPMOF-UHFFFAOYSA-N" +"2102","CC(=O)N1CCC(CN2CCNCC2)CC1","[R1]CC(=O)N1CCC(CC1)CN2CCN(CC2)[R2]","225.336","225.184112356","-0.15","16","2","3","1","2","35.58","C12H23N3O","InChI=1S/C12H23N3O/c1-11(16)15-6-2-12(3-7-15)10-14-8-4-13-5-9-14/h12-13H,2-10H2,1H3","OXPCYBKLNZDFTK-UHFFFAOYSA-N" +"2103","CCCCCN1C=C(CO)N=N1","[R1]OCC1=CN(N=N1)CCCCC[R2]","169.228","169.1215121","0.57","12","1","4","1","5","50.94","C8H15N3O","InChI=1S/C8H15N3O/c1-2-3-4-5-11-6-8(7-12)9-10-11/h6,12H,2-5,7H2,1H3","DYGYDLGRPUBYQE-UHFFFAOYSA-N" +"2104","CCCCCCCCCN1C=C(CO)N=N1","[R1]OCC1=CN(N=N1)CCCCCCCCC[R2]","225.336","225.184112356","2.73","16","1","4","1","9","50.94","C12H23N3O","InChI=1S/C12H23N3O/c1-2-3-4-5-6-7-8-9-15-10-12(11-16)13-14-15/h10,16H,2-9,11H2,1H3","YDDSFTMOOWQCNI-UHFFFAOYSA-N" +"2105","CCCCCCCCCCCN1C=C(CO)N=N1","[R1]OCC1=CN(N=N1)CCCCCCCCCCC[R2]","253.39","253.215412484","3.81","18","1","4","1","11","50.94","C14H27N3O","InChI=1S/C14H27N3O/c1-2-3-4-5-6-7-8-9-10-11-17-12-14(13-18)15-16-17/h12,18H,2-11,13H2,1H3","ZEDHISZMZUCHOR-UHFFFAOYSA-N" +"2106","CCCCCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCCCCC[R2]","253.39","253.215412484","3.55","18","1","4","1","11","50.94","C14H27N3O","InChI=1S/C14H27N3O/c1-2-3-4-5-6-7-8-11-17-13-14(15-16-17)10-9-12-18/h13,18H,2-12H2,1H3","UBZGDQFQWMWHHQ-UHFFFAOYSA-N" +"2107","COCCOCCOCCN1C=C(CO)N=N1","[R1]OCC1=CN(N=N1)CCOCCOCCOC[R2]","245.279","245.137556088","-1.67","17","1","7","1","10","78.63","C10H19N3O4","InChI=1S/C10H19N3O4/c1-15-4-5-17-7-6-16-3-2-13-8-10(9-14)11-12-13/h8,14H,2-7,9H2,1H3","FZBUMZKYCTUDFB-UHFFFAOYSA-N" +"2108","CCOCCOCCOCCOCCC(=O)N1CCC(C)CC1","[R1]CC1CCN(CC1)C(=O)CCOCCOCCOCCOCC[R2]","331.453","331.235873156","0.72","23","1","5","0","13","57.23","C17H33NO5","InChI=1S/C17H33NO5/c1-3-20-10-11-22-14-15-23-13-12-21-9-6-17(19)18-7-4-16(2)5-8-18/h16H,3-15H2,1-2H3","VEZRCBWMTWPMLM-UHFFFAOYSA-N" +"2109","CCOCCOCCC(=O)N1CCC(C)CC1","[R1]CC1CCN(CC1)C(=O)CCOCCOCC[R2]","243.347","243.18344366","1.01","17","1","3","0","7","38.77","C13H25NO3","InChI=1S/C13H25NO3/c1-3-16-10-11-17-9-6-13(15)14-7-4-12(2)5-8-14/h12H,3-11H2,1-2H3","WIXMDBQPAKJLNK-UHFFFAOYSA-N" +"2110","CCOCCC(=O)N1CCC(C)CC1","[R1]CC1CCN(CC1)C(=O)CCOCC[R2]","199.294","199.157228912","1.16","14","1","2","0","4","29.54","C11H21NO2","InChI=1S/C11H21NO2/c1-3-14-9-6-11(13)12-7-4-10(2)5-8-12/h10H,3-9H2,1-2H3","GHHXIYYKDMDMIS-UHFFFAOYSA-N" +"2111","CCC(=O)N1CCC(C)CC1","[R1]CC1CCN(CC1)C(=O)CC[R2]","155.241","155.131014164","1.48","11","1","1","0","1","20.31","C9H17NO","InChI=1S/C9H17NO/c1-3-9(11)10-6-4-8(2)5-7-10/h8H,3-7H2,1-2H3","JOLSRNOUXISBRG-UHFFFAOYSA-N" +"2112","CCOCCOCCOCCOCCOCCC(=O)N1CCC(C)CC1","[R1]CC1CCN(CC1)C(=O)CCOCCOCCOCCOCCOCC[R2]","375.506","375.262087904","0.57","26","1","6","0","16","66.46","C19H37NO6","InChI=1S/C19H37NO6/c1-3-22-10-11-24-14-15-26-17-16-25-13-12-23-9-6-19(21)20-7-4-18(2)5-8-20/h18H,3-17H2,1-2H3","AYMRLFZCSVZRQD-UHFFFAOYSA-N" +"2113","CC1CCN(C(=O)COCCOCCOCCO)CC1","[R1]CC1CCN(CC1)C(=O)COCCOCCOCCO[R2]","289.372","289.188922964","-0.09","20","1","5","1","10","68.23","C14H27NO5","InChI=1S/C14H27NO5/c1-13-2-4-15(5-3-13)14(17)12-20-11-10-19-9-8-18-7-6-16/h13,16H,2-12H2,1H3","ZCPORGJEVGPZBU-UHFFFAOYSA-N" +"2114","O=CCOCCOCCNC(=O)C1=NC(C2=NC3=CC=C(O)C=C3S2)SC1","[R1]OC1=CC2=C(C=C1)N=C(S2)C3N=C(CS3)C(=O)NCCOCCOCC(=O)[R2]","409.489","409.076612708","0.95","27","3","9","2","10","110.11","C17H19N3O5S2","InChI=1S/C17H19N3O5S2/c21-4-6-25-8-7-24-5-3-18-15(23)13-10-26-16(20-13)17-19-12-2-1-11(22)9-14(12)27-17/h1-2,4,9,16,22H,3,5-8,10H2,(H,18,23)","GOLACHITOKIFBU-UHFFFAOYSA-N" +"2115","CCCN1C=C(C)N=N1","[R1]CCCN1C=C(N=N1)C[R2]","125.175","125.095297352","0.92","9","1","3","0","2","30.71","C6H11N3","InChI=1S/C6H11N3/c1-3-4-9-5-6(2)7-8-9/h5H,3-4H2,1-2H3","ZXLSJRXUAOMZTI-UHFFFAOYSA-N" +"2116","CCCCN1C=C(C)N=N1","[R1]CCCCN1C=C(N=N1)C[R2]","139.202","139.110947416","1.27","10","1","3","0","3","30.71","C7H13N3","InChI=1S/C7H13N3/c1-3-4-5-10-6-7(2)8-9-10/h6H,3-5H2,1-2H3","MYLJNRLZLNTTMH-UHFFFAOYSA-N" +"2117","CCCCCN1C=C(C)N=N1","[R1]CCCCCN1C=C(N=N1)C[R2]","153.229","153.12659748","1.82","11","1","3","0","4","30.71","C8H15N3","InChI=1S/C8H15N3/c1-3-4-5-6-11-7-8(2)9-10-11/h7H,3-6H2,1-2H3","NGPORLBABXGWLK-UHFFFAOYSA-N" +"2118","CCCCCCN1C=C(C)N=N1","[R1]CCCCCCN1C=C(N=N1)C[R2]","167.256","167.142247544","2.36","12","1","3","0","5","30.71","C9H17N3","InChI=1S/C9H17N3/c1-3-4-5-6-7-12-8-9(2)10-11-12/h8H,3-7H2,1-2H3","WQWGJNYVTILRSK-UHFFFAOYSA-N" +"2119","CCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CCOCCOCCOCCOCCN1C=C(N=N1)C[R2]","287.36","287.18450628","-0.2","20","1","7","0","13","67.63","C13H25N3O4","InChI=1S/C13H25N3O4/c1-3-17-6-7-19-10-11-20-9-8-18-5-4-16-12-13(2)14-15-16/h12H,3-11H2,1-2H3","YHUVOJYLWJUSCL-UHFFFAOYSA-N" +"2120","CCCCCN1C=C(CC)N=N1","[R1]CCCCCN1C=C(N=N1)CC[R2]","167.256","167.142247544","2.25","12","1","3","0","5","30.71","C9H17N3","InChI=1S/C9H17N3/c1-3-5-6-7-12-8-9(4-2)10-11-12/h8H,3-7H2,1-2H3","WECBLIGQUNMREJ-UHFFFAOYSA-N" +"2121","CCOCCN1C=C(CC)N=N1","[R1]CCOCCN1C=C(N=N1)CC[R2]","169.228","169.1215121","0.67","12","1","4","0","5","39.94","C8H15N3O","InChI=1S/C8H15N3O/c1-3-8-7-11(10-9-8)5-6-12-4-2/h7H,3-6H2,1-2H3","VFQMDZJJZGHWFV-UHFFFAOYSA-N" +"2122","NCC1CN(C(=O)CCC=O)C1","[R1]C(=O)CCC(=O)N1CC(C1)CN[R2]","170.212","170.105527688","-1.82","12","1","3","1","4","63.4","C8H14N2O2","InChI=1S/C8H14N2O2/c9-4-7-5-10(6-7)8(12)2-1-3-11/h3,7H,1-2,4-6,9H2","ZNLHFSMJQDVFHS-UHFFFAOYSA-N" +"2123","CC1CN(C(=O)CC=O)C1","[R1]C(=O)CC(=O)N1CC(C1)C[R2]","141.17","141.078978592","-0.08","10","1","2","0","2","37.38","C7H11NO2","InChI=1S/C7H11NO2/c1-6-4-8(5-6)7(10)2-3-9/h3,6H,2,4-5H2,1H3","XARQSTZMZIDONQ-UHFFFAOYSA-N" +"2124","CC1CN(CC2CN(C(=O)CCC=O)C2)C1","[R1]C(=O)CCC(=O)N1CC(C1)CN2CC(C2)C[R2]","224.304","224.15247788","-0.27","16","2","3","0","5","40.62","C12H20N2O2","InChI=1S/C12H20N2O2/c1-10-5-13(6-10)7-11-8-14(9-11)12(16)3-2-4-15/h4,10-11H,2-3,5-9H2,1H3","YDIYSBOPVAKAKN-UHFFFAOYSA-N" +"2125","CC1CCN(C(=O)CCC=O)C1","[R1]C(=O)CCC(=O)N1CCC(C1)C[R2]","169.224","169.11027872","0.02","12","1","2","0","3","37.38","C9H15NO2","InChI=1S/C9H15NO2/c1-8-4-5-10(7-8)9(12)3-2-6-11/h6,8H,2-5,7H2,1H3","KSVZOTMWDZNGLT-UHFFFAOYSA-N" +"2126","CC1CCN(C(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)N1CCC(CC1)C[R2]","183.251","183.125928784","0.37","13","1","2","0","3","37.38","C10H17NO2","InChI=1S/C10H17NO2/c1-9-4-6-11(7-5-9)10(13)3-2-8-12/h8-9H,2-7H2,1H3","AIGLTQBFLKOTJA-UHFFFAOYSA-N" +"2127","CCOCCOCCN1C=C(COCCC=O)N=N1","[R1]CCOCCOCCN1C=C(N=N1)COCCC(=O)[R2]","271.317","271.153206152","-1.19","19","1","7","0","12","75.47","C12H21N3O4","InChI=1S/C12H21N3O4/c1-2-17-8-9-18-7-4-15-10-12(13-14-15)11-19-6-3-5-16/h5,10H,2-4,6-9,11H2,1H3","XIJODWJVANKBFL-UHFFFAOYSA-N" +"2128","CCOCCOCC1=CN(CCOCCOC)N=N1","[R1]COCCOCCN1C=C(N=N1)COCCOCC[R2]","273.333","273.168856216","-0.77","19","1","7","0","12","67.63","C12H23N3O4","InChI=1S/C12H23N3O4/c1-3-17-8-9-19-11-12-10-15(14-13-12)4-5-18-7-6-16-2/h10H,3-9,11H2,1-2H3","ZKFQQELXNBSHBK-UHFFFAOYSA-N" +"2129","CCOCCOCNC(=O)CCCO","[R1]CCOCCOCNC(=O)CCCO[R2]","205.254","205.131408088","-0.68","14","0","4","2","9","67.79","C9H19NO4","InChI=1S/C9H19NO4/c1-2-13-6-7-14-8-10-9(12)4-3-5-11/h11H,2-8H2,1H3,(H,10,12)","RFAQMVAUIFJVLR-UHFFFAOYSA-N" +"2130","NC(=O)COCCNC(=O)CO","[R1]NC(=O)COCCNC(=O)CO[R2]","176.172","176.079706864","-2.32","12","0","4","3","6","101.65","C6H12N2O4","InChI=1S/C6H12N2O4/c7-5(10)4-12-2-1-8-6(11)3-9/h9H,1-4H2,(H2,7,10)(H,8,11)","BLFDRXVTVIOHRH-UHFFFAOYSA-N" +"2131","NC(=O)CCOCCOCCOCCNC(=O)CO","[R1]NC(=O)CCOCCOCCOCCNC(=O)CO[R2]","278.305","278.147786424","-2.71","19","0","6","3","13","120.11","C11H22N2O6","InChI=1S/C11H22N2O6/c12-10(15)1-3-17-5-7-19-8-6-18-4-2-13-11(16)9-14/h14H,1-9H2,(H2,12,15)(H,13,16)","PEQHLZXVCGFIHX-UHFFFAOYSA-N" +"2132","NC(=O)CCOCCOCCOCCOCCNC(=O)CO","[R1]NC(=O)CCOCCOCCOCCOCCNC(=O)CO[R2]","322.358","322.174001172","-2.86","22","0","7","3","16","129.34","C13H26N2O7","InChI=1S/C13H26N2O7/c14-12(17)1-3-19-5-7-21-9-10-22-8-6-20-4-2-15-13(18)11-16/h16H,1-11H2,(H2,14,17)(H,15,18)","JNUKOEDWODQUIQ-UHFFFAOYSA-N" +"2133","CC(=O)NCCOCCOCCOCCOCCC(N)=O","[R1]NC(=O)CCOCCOCCOCCOCCNC(=O)C[R2]","306.359","306.179086552","-2.2","21","0","6","2","15","109.11","C13H26N2O6","InChI=1S/C13H26N2O6/c1-12(16)15-3-5-19-7-9-21-11-10-20-8-6-18-4-2-13(14)17/h2-11H2,1H3,(H2,14,17)(H,15,16)","GFALIXVEFMCPKK-UHFFFAOYSA-N" +"2134","NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)C1=CC=C2C(=C1)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O)=CC=C21)NC(=O)COCCOCCNC(=O)CO","[R1]NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O)NC(=O)COCCOCCNC(=O)CO[R2]","851.863","851.322515868","-0.49","61","5","15","8","25","292.63","C41H49N5O15","InChI=1S/C41H49N5O15/c42-35(50)23-58-17-15-57-14-12-45-39(54)32(46-37(52)24-59-18-16-56-13-11-43-36(51)22-47)3-1-2-10-44-38(53)25-4-7-29-28(19-25)40(55)61-41(29)30-8-5-26(48)20-33(30)60-34-21-27(49)6-9-31(34)41/h4-9,19-21,32,47-49H,1-3,10-18,22-24H2,(H2,42,50)(H,43,51)(H,44,53)(H,45,54)(H,46,52)/t32-/m0/s1","DFLFGVZPKYATOH-YTTGMZPUSA-N" +"2135","CCCCC(=O)NCCOCCOCC","[R1]CCCCC(=O)NCCOCCOCC[R2]","217.309","217.167793596","0.98","15","0","3","1","10","47.56","C11H23NO3","InChI=1S/C11H23NO3/c1-3-5-6-11(13)12-7-8-15-10-9-14-4-2/h3-10H2,1-2H3,(H,12,13)","TWSPGSNQCWJPEZ-UHFFFAOYSA-N" +"2136","NC=O","[R1]C(=O)N[R2]","45.041","45.021463716","-0.52","3","0","1","1","0","43.09","CH3NO","InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)","ZHNUHDYFZUAESO-UHFFFAOYSA-N" +"2137","CCC(=O)N1CCC(O)CC1","[R1]C1(CCN(CC1)C(=O)CC[R2])O","157.213","157.11027872","0.06","11","1","2","1","1","40.54","C8H15NO2","InChI=1S/C8H15NO2/c1-2-8(11)9-5-3-7(10)4-6-9/h7,10H,2-6H2,1H3","RIIRBWCELNIZOI-UHFFFAOYSA-N" +"2138","CC(=O)N1CCC(O)CC1","[R1]C1CN(CCC1O)C(=O)C[R2]","143.186","143.094628656","-0.41","10","1","2","1","0","40.54","C7H13NO2","InChI=1S/C7H13NO2/c1-6(9)8-4-2-7(10)3-5-8/h7,10H,2-5H2,1H3","KZPIFQYDCVCSDS-UHFFFAOYSA-N" +"2139","CCCCCCCCCCC(N)=O","[R1]NC(=O)CCCCCCCCCC[R2]","185.311","185.177964356","3.76","13","0","1","1","9","43.09","C11H23NO","InChI=1S/C11H23NO/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H2,12,13)","FKVMWDZRDMCIAJ-UHFFFAOYSA-N" +"2140","CCOCCOCCC(=O)NCCCCCC=O","[R1]CCOCCOCCC(=O)NCCCCCC(=O)[R2]","259.346","259.17835828","0.05","18","0","4","1","13","64.63","C13H25NO4","InChI=1S/C13H25NO4/c1-2-17-11-12-18-10-7-13(16)14-8-5-3-4-6-9-15/h9H,2-8,10-12H2,1H3,(H,14,16)","FUUZPOCSAQBTAX-UHFFFAOYSA-N" +"2141","CCCCNC(=O)CCOCCOCCOCC","[R1]CCCCNC(=O)CCOCCOCCOCC[R2]","261.362","261.194008344","0.65","18","0","4","1","13","56.79","C13H27NO4","InChI=1S/C13H27NO4/c1-3-5-7-14-13(15)6-8-17-11-12-18-10-9-16-4-2/h3-12H2,1-2H3,(H,14,15)","UBXKGZDHVQJPSV-UHFFFAOYSA-N" +"2142","CCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCC[R2]","179.223","179.105862036","0.68","13","1","3","2","3","68.01","C9H13N3O","InChI=1S/C9H13N3O/c1-2-5-11-9(13)7-3-4-8(10)12-6-7/h3-4,6H,2,5H2,1H3,(H2,10,12)(H,11,13)","XOPPHPVZBXSGOW-UHFFFAOYSA-N" +"2143","CCCCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCCCC[R2]","207.277","207.137162164","1.57","15","1","3","2","5","68.01","C11H17N3O","InChI=1S/C11H17N3O/c1-2-3-4-7-13-11(15)9-5-6-10(12)14-8-9/h5-6,8H,2-4,7H2,1H3,(H2,12,14)(H,13,15)","GLKRZQCNOQUZKQ-UHFFFAOYSA-N" +"2144","CCCCCCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCCCCCC[R2]","235.331","235.168462292","2.66","17","1","3","2","7","68.01","C13H21N3O","InChI=1S/C13H21N3O/c1-2-3-4-5-6-9-15-13(17)11-7-8-12(14)16-10-11/h7-8,10H,2-6,9H2,1H3,(H2,14,16)(H,15,17)","BDVBFHJUIQIPSC-UHFFFAOYSA-N" +"2145","CCCCCCCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCCCCCCC[R2]","249.358","249.184112356","3.2","18","1","3","2","8","68.01","C14H23N3O","InChI=1S/C14H23N3O/c1-2-3-4-5-6-7-10-16-14(18)12-8-9-13(15)17-11-12/h8-9,11H,2-7,10H2,1H3,(H2,15,17)(H,16,18)","WWLRTOCLTYGDRF-UHFFFAOYSA-N" +"2146","CCCCCCCCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCCCCCCCC[R2]","263.385","263.19976242","3.74","19","1","3","2","9","68.01","C15H25N3O","InChI=1S/C15H25N3O/c1-2-3-4-5-6-7-8-11-17-15(19)13-9-10-14(16)18-12-13/h9-10,12H,2-8,11H2,1H3,(H2,16,18)(H,17,19)","MVLYKKLFLALMCJ-UHFFFAOYSA-N" +"2147","CCCCCCCCCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCCCCCCCCC[R2]","277.412","277.215412484","4.28","20","1","3","2","10","68.01","C16H27N3O","InChI=1S/C16H27N3O/c1-2-3-4-5-6-7-8-9-12-18-16(20)14-10-11-15(17)19-13-14/h10-11,13H,2-9,12H2,1H3,(H2,17,19)(H,18,20)","BATJUTGRDMKODQ-UHFFFAOYSA-N" +"2148","CCCCCCCCCCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCCCCCCCCCC[R2]","291.439","291.231062548","4.82","21","1","3","2","11","68.01","C17H29N3O","InChI=1S/C17H29N3O/c1-2-3-4-5-6-7-8-9-10-13-19-17(21)15-11-12-16(18)20-14-15/h11-12,14H,2-10,13H2,1H3,(H2,18,20)(H,19,21)","VGVMGQBSYWBURE-UHFFFAOYSA-N" +"2149","O=C(CO)NCCOCCO","[R1]OCCOCCNC(=O)CO[R2]","163.173","163.084457896","-1.94","11","0","4","3","6","78.79","C6H13NO4","InChI=1S/C6H13NO4/c8-2-4-11-3-1-7-6(10)5-9/h8-9H,1-5H2,(H,7,10)","FUFOEFCRWXASGF-UHFFFAOYSA-N" +"2150","O=C(CO)NCCOCCOCCO","[R1]OCCOCCOCCNC(=O)CO[R2]","207.226","207.110672644","-2.09","14","0","5","3","9","88.02","C8H17NO5","InChI=1S/C8H17NO5/c10-2-4-14-6-5-13-3-1-9-8(12)7-11/h10-11H,1-7H2,(H,9,12)","HLPLWHOQAKWZIS-UHFFFAOYSA-N" +"2151","O=C(CO)NCCCCCCCO","[R1]OCCCCCCCNC(=O)CO[R2]","189.255","189.136493468","0.17","13","0","3","3","8","69.56","C9H19NO3","InChI=1S/C9H19NO3/c11-7-5-3-1-2-4-6-10-9(13)8-12/h11-12H,1-8H2,(H,10,13)","PDZNKHMBYNIFAG-UHFFFAOYSA-N" +"2152","O=C(CCOCCO)N1CCC(O)CC1","[R1]OC1CCN(CC1)C(=O)CCOCCO[R2]","217.265","217.131408088","-1.3","15","1","4","2","5","70","C10H19NO4","InChI=1S/C10H19NO4/c12-6-8-15-7-3-10(14)11-4-1-9(13)2-5-11/h9,12-13H,1-8H2","PZLINOPOPNLLFB-UHFFFAOYSA-N" +"2153","CCOCCC(=O)N1CCC(O)CC1","[R1]OC1CCN(CC1)C(=O)CCOCC[R2]","201.266","201.136493468","-0.25","14","1","3","1","4","49.77","C10H19NO3","InChI=1S/C10H19NO3/c1-2-14-8-5-10(13)11-6-3-9(12)4-7-11/h9,12H,2-8H2,1H3","ZIDLCCXLMRVIEX-UHFFFAOYSA-N" +"2154","O=C(CO)NCCOCCC(=O)N1CCC(O)CC1","[R1]OC1CCN(CC1)C(=O)CCOCCNC(=O)CO[R2]","274.317","274.152871804","-1.96","19","1","5","3","7","99.1","C12H22N2O5","InChI=1S/C12H22N2O5/c15-9-11(17)13-4-8-19-7-3-12(18)14-5-1-10(16)2-6-14/h10,15-16H,1-9H2,(H,13,17)","YEASYIVFDANOKJ-UHFFFAOYSA-N" +"2155","CCOCCOCCC(=O)N1CCC(O)CC1","[R1]OC1CCN(CC1)C(=O)CCOCCOCC[R2]","245.319","245.162708216","-0.4","17","1","4","1","7","59","C12H23NO4","InChI=1S/C12H23NO4/c1-2-16-9-10-17-8-5-12(15)13-6-3-11(14)4-7-13/h11,14H,2-10H2,1H3","DCPDDVNFHLBCDC-UHFFFAOYSA-N" +"2156","O=C(CCOCCOCCO)N1CCC(O)CC1","[R1]OC1CCN(CC1)C(=O)CCOCCOCCO[R2]","261.318","261.157622836","-1.45","18","1","5","2","8","79.23","C12H23NO5","InChI=1S/C12H23NO5/c14-6-8-18-10-9-17-7-3-12(16)13-4-1-11(15)2-5-13/h11,14-15H,1-10H2","GYXKILJBMIGWQS-UHFFFAOYSA-N" +"2157","O=C(CO)NCCOCCOCCC(=O)N1CCC(O)CC1","[R1]OC1CCN(CC1)C(=O)CCOCCOCCNC(=O)CO[R2]","318.37","318.179086552","-2.11","22","1","6","3","10","108.33","C14H26N2O6","InChI=1S/C14H26N2O6/c17-11-13(19)15-4-8-22-10-9-21-7-3-14(20)16-5-1-12(18)2-6-16/h12,17-18H,1-11H2,(H,15,19)","FXCJCWVQZFDLLA-UHFFFAOYSA-N" +"2158","CCOCCC(=O)N1CC(O)C1","[R1]OC1CN(C1)C(=O)CCOCC[R2]","173.212","173.10519334","-0.97","12","1","3","1","4","49.77","C8H15NO3","InChI=1S/C8H15NO3/c1-2-12-4-3-8(11)9-5-7(10)6-9/h7,10H,2-6H2,1H3","BWKLEEZPPRUEPP-UHFFFAOYSA-N" +"2159","O=C(CO)NCCOCCC(=O)N1CC(O)C1","[R1]OC1CN(C1)C(=O)CCOCCNC(=O)CO[R2]","246.263","246.121571676","-2.67","17","1","5","3","7","99.1","C10H18N2O5","InChI=1S/C10H18N2O5/c13-7-9(15)11-2-4-17-3-1-10(16)12-5-8(14)6-12/h8,13-14H,1-7H2,(H,11,15)","YCDRLSZTJQLUFG-UHFFFAOYSA-N" +"2160","CCOCCOCCC(=O)N1CC(O)C1","[R1]OC1CN(C1)C(=O)CCOCCOCC[R2]","217.265","217.131408088","-1.12","15","1","4","1","7","59","C10H19NO4","InChI=1S/C10H19NO4/c1-2-14-5-6-15-4-3-10(13)11-7-9(12)8-11/h9,12H,2-8H2,1H3","UDWGNNZGFSXUOE-UHFFFAOYSA-N" +"2161","O=C(CCOCCOCCO)N1CC(O)C1","[R1]OC1CN(C1)C(=O)CCOCCOCCO[R2]","233.264","233.126322708","-2.17","16","1","5","2","8","79.23","C10H19NO5","InChI=1S/C10H19NO5/c12-2-4-16-6-5-15-3-1-10(14)11-7-9(13)8-11/h9,12-13H,1-8H2","YSWYVBFSBHCPIA-UHFFFAOYSA-N" +"2162","O=C(CO)NCCOCCOCCC(=O)N1CC(O)C1","[R1]OC1CN(C1)C(=O)CCOCCOCCNC(=O)CO[R2]","290.316","290.147786424","-2.82","20","1","6","3","10","108.33","C12H22N2O6","InChI=1S/C12H22N2O6/c15-9-11(17)13-2-4-20-6-5-19-3-1-12(18)14-7-10(16)8-14/h10,15-16H,1-9H2,(H,13,17)","MTBZFPDDFKUONM-UHFFFAOYSA-N" +"2163","OCCCCCCCCCCO","[R1]OCCCCCCCCCCO[R2]","174.284","174.161979944","2.45","12","0","2","2","9","40.46","C10H22O2","InChI=1S/C10H22O2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2","FOTKYAAJKYLFFN-UHFFFAOYSA-N" +"2164","O=C(CO)NCCCCCCCCCCO","[R1]OCCCCCCCCCCNC(=O)CO[R2]","231.336","231.18344366","1.8","16","0","3","3","11","69.56","C12H25NO3","InChI=1S/C12H25NO3/c14-10-8-6-4-2-1-3-5-7-9-13-12(16)11-15/h14-15H,1-11H2,(H,13,16)","QHQBFXHHXKVRNM-UHFFFAOYSA-N" +"2165","O=C(CO)NCCOCCOCCCN1CC(O)C1","[R1]OC1CN(C1)CCCOCCOCCNC(=O)CO[R2]","276.333","276.168521868","-1.86","19","1","6","3","11","91.26","C12H24N2O5","InChI=1S/C12H24N2O5/c15-10-12(17)13-2-5-19-7-6-18-4-1-3-14-8-11(16)9-14/h11,15-16H,1-10H2,(H,13,17)","OEAGMJWNQJQDOY-UHFFFAOYSA-N" +"2166","CCOCCOCCOCCOCCOCCO","[R1]CCOCCOCCOCCOCCOCCO[R2]","266.334","266.172938552","-0.83","18","0","6","1","15","66.38","C12H26O6","InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3","NJRFAMBTWHGSDE-UHFFFAOYSA-N" +"2167","CCCCCCCCCCO","[R1]OCCCCCCCCCC[R2]","158.285","158.167065324","4.04","11","0","1","1","8","20.23","C10H22O","InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3","MWKFXSUHUHTGQN-UHFFFAOYSA-N" +"2168","O=C(CCOCCO)N1CC(O)C1","[R1]OC1CN(C1)C(=O)CCOCCO[R2]","189.211","189.10010796","-2.02","13","1","4","2","5","70","C8H15NO4","InChI=1S/C8H15NO4/c10-2-4-13-3-1-8(12)9-5-7(11)6-9/h7,10-11H,1-6H2","QSWVRNAVZCJKPD-UHFFFAOYSA-N" +"2169","O=C(CO)NCCOCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCOCCNC(=O)CO[R2]","260.334","260.173607248","-1","18","1","5","3","8","82.03","C12H24N2O4","InChI=1S/C12H24N2O4/c15-10-12(17)13-4-9-18-8-1-5-14-6-2-11(16)3-7-14/h11,15-16H,1-10H2,(H,13,17)","VKAJFWJLBPOXBK-UHFFFAOYSA-N" +"2170","O=C(CO)NCCOCCOCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCOCCOCCNC(=O)CO[R2]","304.387","304.199821996","-1.14","21","1","6","3","11","91.26","C14H28N2O5","InChI=1S/C14H28N2O5/c17-12-14(19)15-4-9-21-11-10-20-8-1-5-16-6-2-13(18)3-7-16/h13,17-18H,1-12H2,(H,15,19)","ZRGVSOMTZSXVBP-UHFFFAOYSA-N" +"2171","O=C(CO)NCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCNC(=O)CO[R2]","295.332","295.16310214","-2.39","20","0","7","3","15","106.48","C12H25NO7","InChI=1S/C12H25NO7/c14-2-4-18-6-8-20-10-9-19-7-5-17-3-1-13-12(16)11-15/h14-15H,1-11H2,(H,13,16)","FWXVMVQFHVVHLN-UHFFFAOYSA-N" +"2172","OCCOCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCOCCO[R2]","203.282","203.152143532","-0.34","14","1","4","2","6","52.93","C10H21NO3","InChI=1S/C10H21NO3/c12-7-9-14-8-1-4-11-5-2-10(13)3-6-11/h10,12-13H,1-9H2","FTUUADFMNFRMJR-UHFFFAOYSA-N" +"2173","CCOCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCOCC[R2]","187.283","187.157228912","0.71","13","1","3","1","5","32.7","C10H21NO2","InChI=1S/C10H21NO2/c1-2-13-9-3-6-11-7-4-10(12)5-8-11/h10,12H,2-9H2,1H3","HUTVIQASCYVTSO-UHFFFAOYSA-N" +"2174","OCCOCCOCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCOCCOCCO[R2]","247.335","247.17835828","-0.49","17","1","5","2","9","62.16","C12H25NO4","InChI=1S/C12H25NO4/c14-7-9-17-11-10-16-8-1-4-13-5-2-12(15)3-6-13/h12,14-15H,1-11H2","PGZNWOLYKSCPOX-UHFFFAOYSA-N" +"2175","CCOCCOCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCOCCOCC[R2]","231.336","231.18344366","0.56","16","1","4","1","8","41.93","C12H25NO3","InChI=1S/C12H25NO3/c1-2-15-10-11-16-9-3-6-13-7-4-12(14)5-8-13/h12,14H,2-11H2,1H3","DYZIGRUGHWYZIW-UHFFFAOYSA-N" +"2176","CCCCCN","[R1]CCCCCN[R2]","87.166","87.104799416","1.08","6","0","1","1","3","26.02","C5H13N","InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3","DPBLXKKOBLCELK-UHFFFAOYSA-N" +"2177","CCCCCNC(=O)C1CCNCC1","[R1]CCCCCNC(=O)C1CCN(CC1)[R2]","198.31","198.173213324","1.36","14","1","2","2","5","41.13","C11H22N2O","InChI=1S/C11H22N2O/c1-2-3-4-7-13-11(14)10-5-8-12-9-6-10/h10,12H,2-9H2,1H3,(H,13,14)","AQYBWLBGMNEMJU-UHFFFAOYSA-N" +"2178","CCCCCNC(=O)C1CNC1","[R1]CCCCCNC(=O)C1CN(C1)[R2]","170.256","170.141913196","0.65","12","1","2","2","5","41.13","C9H18N2O","InChI=1S/C9H18N2O/c1-2-3-4-5-11-9(12)8-6-10-7-8/h8,10H,2-7H2,1H3,(H,11,12)","DOPVTSOPXDLXPM-UHFFFAOYSA-N" +"2179","CCCCCNC(=O)CN","[R1]CCCCCNC(=O)CN[R2]","144.218","144.126263132","0.42","10","0","2","2","5","55.12","C7H16N2O","InChI=1S/C7H16N2O/c1-2-3-4-5-9-7(10)6-8/h2-6,8H2,1H3,(H,9,10)","IMQUQJCTWDGRHT-UHFFFAOYSA-N" +"2180","CCCNC(=O)C1CCNCC1","[R1]CCCNC(=O)C1CCN(CC1)[R2]","170.256","170.141913196","0.46","12","1","2","2","3","41.13","C9H18N2O","InChI=1S/C9H18N2O/c1-2-5-11-9(12)8-3-6-10-7-4-8/h8,10H,2-7H2,1H3,(H,11,12)","CFJIWUIQOQCGKP-UHFFFAOYSA-N" +"2181","CCOCCNC(=O)C1CCNCC1","[R1]CCOCCNC(=O)C1CCN(CC1)[R2]","200.282","200.15247788","-0.21","14","1","3","2","5","50.36","C10H20N2O2","InChI=1S/C10H20N2O2/c1-2-14-8-7-12-10(13)9-3-5-11-6-4-9/h9,11H,2-8H2,1H3,(H,12,13)","ZCAAIHZEOLGGBC-UHFFFAOYSA-N" +"2182","CCCCCCCCNC(=O)C1CCNCC1","[R1]CCCCCCCCNC(=O)C1CCN(CC1)[R2]","240.391","240.220163516","2.98","17","1","2","2","8","41.13","C14H28N2O","InChI=1S/C14H28N2O/c1-2-3-4-5-6-7-10-16-14(17)13-8-11-15-12-9-13/h13,15H,2-12H2,1H3,(H,16,17)","NSSJCUMWKPYHCH-UHFFFAOYSA-N" +"2183","CCCCCCCCNC(=O)C1CNC1","[R1]CCCCCCCCNC(=O)C1CN(C1)[R2]","212.337","212.188863388","2.27","15","1","2","2","8","41.13","C12H24N2O","InChI=1S/C12H24N2O/c1-2-3-4-5-6-7-8-14-12(15)11-9-13-10-11/h11,13H,2-10H2,1H3,(H,14,15)","SYWBVFDAOWVWPS-UHFFFAOYSA-N" +"2184","C[C@H]1CCNC1","[R1]C[C@H]1CCN(C1)[R2]","85.15","85.089149352","0.72","6","1","1","1","0","12.03","C5H11N","InChI=1S/C5H11N/c1-5-2-3-6-4-5/h5-6H,2-4H2,1H3/t5-/m0/s1","KYINPWAJIVTFBW-YFKPBYRVSA-N" +"2185","C1=CC=C(O[C@H]2C[C@H](OC3CCN(CC4CCNCC4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)OC3CCN(CC3)CC4CCN(CC4)[R2]","345.487","345.241627232","2.54","25","4","5","1","6","46.62","C20H31N3O2","InChI=1S/C20H31N3O2/c1-2-8-22-20(3-1)25-19-13-18(14-19)24-17-6-11-23(12-7-17)15-16-4-9-21-10-5-16/h1-3,8,16-19,21H,4-7,9-15H2/t18-,19-","NBJNQHHLDKXXBH-WGSAOQKQSA-N" +"2186","NC(=O)CCCCCNC(=O)C1=CN=CN=C1","[R1]C1=NC=C(C=N1)C(=O)NCCCCCC(=O)N[R2]","236.275","236.127325752","-0.6","17","1","4","2","7","97.97","C11H16N4O2","InChI=1S/C11H16N4O2/c12-10(16)4-2-1-3-5-15-11(17)9-6-13-8-14-7-9/h6-8H,1-5H2,(H2,12,16)(H,15,17)","AMJVBWMYZWSACT-UHFFFAOYSA-N" +"2187","NC(=O)CCCCCCNC(=O)C1=CN=CN=C1","[R1]C1=NC=C(C=N1)C(=O)NCCCCCCC(=O)N[R2]","250.302","250.142975816","-0.06","18","1","4","2","8","97.97","C12H18N4O2","InChI=1S/C12H18N4O2/c13-11(17)5-3-1-2-4-6-16-12(18)10-7-14-9-15-8-10/h7-9H,1-6H2,(H2,13,17)(H,16,18)","CXSKKOPGJUKSQR-UHFFFAOYSA-N" +"2188","NC(=O)CCCCCCCCCCNC(=O)C1=CN=CN=C1","[R1]C1=NC=C(C=N1)C(=O)NCCCCCCCCCCC(=O)N[R2]","306.41","306.205576072","2.11","22","1","4","2","12","97.97","C16H26N4O2","InChI=1S/C16H26N4O2/c17-15(21)9-7-5-3-1-2-4-6-8-10-20-16(22)14-11-18-13-19-12-14/h11-13H,1-10H2,(H2,17,21)(H,20,22)","DZZFUQNSIHGPLA-UHFFFAOYSA-N" +"2189","NC(=O)CCCCCCCCCCCNC(=O)C1=CN=CN=C1","[R1]C1=NC=C(C=N1)C(=O)NCCCCCCCCCCCC(=O)N[R2]","320.437","320.221226136","2.65","23","1","4","2","13","97.97","C17H28N4O2","InChI=1S/C17H28N4O2/c18-16(22)10-8-6-4-2-1-3-5-7-9-11-21-17(23)15-12-19-14-20-13-15/h12-14H,1-11H2,(H2,18,22)(H,21,23)","UEURTBRBPCHAQT-UHFFFAOYSA-N" +"2190","COCCNC=O","[R1]C(=O)NCCOC[R2]","103.121","103.063328528","0","7","0","2","1","4","38.33","C4H9NO2","InChI=1S/C4H9NO2/c1-7-3-2-5-4-6/h4H,2-3H2,1H3,(H,5,6)","SSQTXMAIJVOVIP-UHFFFAOYSA-N" +"2191","CCN(C)CCNC=O","[R1]C(=O)NCCN(C[R2])CC","130.191","130.110613068","0.55","9","0","2","1","5","32.34","C6H14N2O","InChI=1S/C6H14N2O/c1-3-8(2)5-4-7-6-9/h6H,3-5H2,1-2H3,(H,7,9)","FBHVWRLQEBNMEV-UHFFFAOYSA-N" +"2192","CN1CCN(C=O)CC1","[R1]C(=O)N1CCN(CC1)C[R2]","128.175","128.094963004","0.09","9","1","2","0","1","23.55","C6H12N2O","InChI=1S/C6H12N2O/c1-7-2-4-8(6-9)5-3-7/h6H,2-5H2,1H3","JQTMGOLZSBTZMS-UHFFFAOYSA-N" +"2193","NC(=O)CCC=O","[R1]NC(=O)CCC(=O)[R2]","101.105","101.047678464","-1.49","7","0","2","1","3","60.16","C4H7NO2","InChI=1S/C4H7NO2/c5-4(7)2-1-3-6/h3H,1-2H2,(H2,5,7)","WUOVJZPIPLAQBE-UHFFFAOYSA-N" +"2194","NC(=O)CNCC=O","[R1]NC(=O)CNCC(=O)[R2]","116.12","116.058577496","-1.73","8","0","3","2","4","72.19","C4H8N2O2","InChI=1S/C4H8N2O2/c5-4(8)3-6-1-2-7/h2,6H,1,3H2,(H2,5,8)","KYAQRTXUWUIZPJ-UHFFFAOYSA-N" +"2195","NC(=O)CCCCC=O","[R1]NC(=O)CCCCC(=O)[R2]","129.159","129.078978592","-0.78","9","0","2","1","5","60.16","C6H11NO2","InChI=1S/C6H11NO2/c7-6(9)4-2-1-3-5-8/h5H,1-4H2,(H2,7,9)","UMQZADTVAIXLJE-UHFFFAOYSA-N" +"2196","NCC(=O)NCC(=O)NCC(=O)NCC=O","[R1]NCC(=O)NCC(=O)NCC(=O)NCC(=O)[R2]","230.224","230.101504928","-3.15","16","0","5","4","7","130.39","C8H14N4O4","InChI=1S/C8H14N4O4/c9-3-6(14)11-5-8(16)12-4-7(15)10-1-2-13/h2H,1,3-5,9H2,(H,10,15)(H,11,14)(H,12,16)","CWIRVIUUKDSZGS-UHFFFAOYSA-N" +"2197","NCC(=O)NCC(=O)NCC=O","[R1]NCC(=O)NCC(=O)NCC(=O)[R2]","173.172","173.080041212","-2.49","12","0","4","3","5","101.29","C6H11N3O3","InChI=1S/C6H11N3O3/c7-3-5(11)9-4-6(12)8-1-2-10/h2H,1,3-4,7H2,(H,8,12)(H,9,11)","RRUCHHPCCXAUEE-UHFFFAOYSA-N" +"2198","NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC=O","[R1]NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[R2]","287.276","287.122968644","-3.8","20","0","6","5","9","159.49","C10H17N5O5","InChI=1S/C10H17N5O5/c11-3-7(17)13-5-9(19)15-6-10(20)14-4-8(18)12-1-2-16/h2H,1,3-6,11H2,(H,12,18)(H,13,17)(H,14,20)(H,15,19)","DIQCJSUEGUWCFE-UHFFFAOYSA-N" +"2199","NCCOCCOCC=O","[R1]NCCOCCOCC(=O)[R2]","147.174","147.089543276","-1.48","10","0","4","1","7","61.55","C6H13NO3","InChI=1S/C6H13NO3/c7-1-3-9-5-6-10-4-2-8/h2H,1,3-7H2","QZKNUSUQYMYGNK-UHFFFAOYSA-N" +"2200","NCCOCCOCCOCC=O","[R1]NCCOCCOCCOCC(=O)[R2]","191.227","191.115758024","-1.63","13","0","5","1","10","70.78","C8H17NO4","InChI=1S/C8H17NO4/c9-1-3-11-5-7-13-8-6-12-4-2-10/h2H,1,3-9H2","CFXYEARFECEFDH-UHFFFAOYSA-N" +"2201","NCCOCCOCCOCCOCC=O","[R1]NCCOCCOCCOCCOCC(=O)[R2]","235.28","235.141972772","-1.77","16","0","6","1","13","80.01","C10H21NO5","InChI=1S/C10H21NO5/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h2H,1,3-11H2","OISXLZLHNVGYLK-UHFFFAOYSA-N" +"2202","NCCC(=O)NCCC=O","[R1]NCCC(=O)NCCC(=O)[R2]","144.174","144.089877624","-2.03","10","0","3","2","5","72.19","C6H12N2O2","InChI=1S/C6H12N2O2/c7-3-2-6(10)8-4-1-5-9/h5H,1-4,7H2,(H,8,10)","ZNVKVWCFNNMMJG-UHFFFAOYSA-N" +"2203","NCCC(=O)NCC=O","[R1]NCCC(=O)NCC(=O)[R2]","130.147","130.07422756","-1.94","9","0","3","2","4","72.19","C5H10N2O2","InChI=1S/C5H10N2O2/c6-2-1-5(9)7-3-4-8/h4H,1-3,6H2,(H,7,9)","NOVRTSXXUPFHKT-UHFFFAOYSA-N" +"2204","NCC(=O)NCC=O","[R1]NCC(=O)NCC(=O)[R2]","116.12","116.058577496","-1.84","8","0","3","2","3","72.19","C4H8N2O2","InChI=1S/C4H8N2O2/c5-3-4(8)6-1-2-7/h2H,1,3,5H2,(H,6,8)","GMZSLYDFIHSVMT-UHFFFAOYSA-N" +"2205","CNCC(=O)NCCCO","[R1]N(C)CC(=O)NCCCO[R2]","146.19","146.105527688","-1.18","10","0","3","3","5","61.36","C6H14N2O2","InChI=1S/C6H14N2O2/c1-7-5-6(10)8-3-2-4-9/h7,9H,2-5H2,1H3,(H,8,10)","WRPVJVUXDKRSGX-UHFFFAOYSA-N" +"2206","CNCC(=O)NCCCCO","[R1]N(C)CC(=O)NCCCCO[R2]","160.217","160.121177752","-0.83","11","0","3","3","6","61.36","C7H16N2O2","InChI=1S/C7H16N2O2/c1-8-6-7(11)9-4-2-3-5-10/h8,10H,2-6H2,1H3,(H,9,11)","MSLAPXZDVUYHDQ-UHFFFAOYSA-N" +"2207","CNCC(=O)NCCCCCO","[R1]N(C)CC(=O)NCCCCCO[R2]","174.244","174.136827816","-0.47","12","0","3","3","7","61.36","C8H18N2O2","InChI=1S/C8H18N2O2/c1-9-7-8(12)10-5-3-2-4-6-11/h9,11H,2-7H2,1H3,(H,10,12)","NTUCJENCDOXTRF-UHFFFAOYSA-N" +"2208","CNCC(=O)NCCOCCO","[R1]N(C)CC(=O)NCCOCCO[R2]","176.216","176.116092372","-1.69","12","0","4","3","7","70.59","C7H16N2O3","InChI=1S/C7H16N2O3/c1-8-6-7(11)9-2-4-12-5-3-10/h8,10H,2-6H2,1H3,(H,9,11)","SYYDZHNUNXXIJE-UHFFFAOYSA-N" +"2209","CNCC(=O)NCCOCCOCCO","[R1]N(C)CC(=O)NCCOCCOCCO[R2]","220.269","220.14230712","-1.84","15","0","5","3","10","79.82","C9H20N2O4","InChI=1S/C9H20N2O4/c1-10-8-9(13)11-2-4-14-6-7-15-5-3-12/h10,12H,2-8H2,1H3,(H,11,13)","QLTMDQSEJZZUBW-UHFFFAOYSA-N" +"2210","NCC(=O)NCCCO","[R1]NCC(=O)NCCCO[R2]","132.163","132.089877624","-1.7","9","0","3","3","4","75.35","C5H12N2O2","InChI=1S/C5H12N2O2/c6-4-5(9)7-2-1-3-8/h8H,1-4,6H2,(H,7,9)","PIMLXADKMANMOY-UHFFFAOYSA-N" +"2211","NCC(=O)NCCCCO","[R1]NCC(=O)NCCCCO[R2]","146.19","146.105527688","-1.34","10","0","3","3","5","75.35","C6H14N2O2","InChI=1S/C6H14N2O2/c7-5-6(10)8-3-1-2-4-9/h9H,1-5,7H2,(H,8,10)","DFMZIUNIBJFWBP-UHFFFAOYSA-N" +"2212","NCC(=O)NCCCCCO","[R1]NCC(=O)NCCCCCO[R2]","160.217","160.121177752","-0.98","11","0","3","3","6","75.35","C7H16N2O2","InChI=1S/C7H16N2O2/c8-6-7(11)9-4-2-1-3-5-10/h10H,1-6,8H2,(H,9,11)","CURKCVIQEBIACY-UHFFFAOYSA-N" +"2213","NCC(=O)NCCOCCO","[R1]NCC(=O)NCCOCCO[R2]","162.189","162.100442308","-2.2","11","0","4","3","6","84.58","C6H14N2O3","InChI=1S/C6H14N2O3/c7-5-6(10)8-1-3-11-4-2-9/h9H,1-5,7H2,(H,8,10)","KEWUKJDLXYDFMR-UHFFFAOYSA-N" +"2214","NCC(=O)NCCOCCOCCO","[R1]NCC(=O)NCCOCCOCCO[R2]","206.242","206.126657056","-2.35","14","0","5","3","9","93.81","C8H18N2O4","InChI=1S/C8H18N2O4/c9-7-8(12)10-1-3-13-5-6-14-4-2-11/h11H,1-7,9H2,(H,10,12)","WJIZYMCMQZBUSO-UHFFFAOYSA-N" +"2215","O=C(CN1CCNCC1)NCCCO","[R1]N1CCN(CC1)CC(=O)NCCCO[R2]","201.27","201.147726848","-1.37","14","1","4","3","5","64.6","C9H19N3O2","InChI=1S/C9H19N3O2/c13-7-1-2-11-9(14)8-12-5-3-10-4-6-12/h10,13H,1-8H2,(H,11,14)","QOKXUFARWLTLHE-UHFFFAOYSA-N" +"2216","O=C(CN1CCNCC1)NCCCCO","[R1]N1CCN(CC1)CC(=O)NCCCCO[R2]","215.297","215.163376912","-1.02","15","1","4","3","6","64.6","C10H21N3O2","InChI=1S/C10H21N3O2/c14-8-2-1-3-12-10(15)9-13-6-4-11-5-7-13/h11,14H,1-9H2,(H,12,15)","CKQXJPOPFPHMEV-UHFFFAOYSA-N" +"2217","O=C(CN1CCNCC1)NCCCCCO","[R1]N1CCN(CC1)CC(=O)NCCCCCO[R2]","229.324","229.179026976","-0.66","16","1","4","3","7","64.6","C11H23N3O2","InChI=1S/C11H23N3O2/c15-9-3-1-2-4-13-11(16)10-14-7-5-12-6-8-14/h12,15H,1-10H2,(H,13,16)","CUEAANJCBWIKAF-UHFFFAOYSA-N" +"2218","O=C(CN1CCNCC1)NCCOCCO","[R1]N1CCN(CC1)CC(=O)NCCOCCO[R2]","231.296","231.158291532","-1.88","16","1","5","3","7","73.83","C10H21N3O3","InChI=1S/C10H21N3O3/c14-6-8-16-7-3-12-10(15)9-13-4-1-11-2-5-13/h11,14H,1-9H2,(H,12,15)","TTWNFKANHZNJHD-UHFFFAOYSA-N" +"2219","O=C(CN1CCNCC1)NCCOCCOCCO","[R1]N1CCN(CC1)CC(=O)NCCOCCOCCO[R2]","275.349","275.18450628","-2.03","19","1","6","3","10","83.06","C12H25N3O4","InChI=1S/C12H25N3O4/c16-6-8-19-10-9-18-7-3-14-12(17)11-15-4-1-13-2-5-15/h13,16H,1-11H2,(H,14,17)","TZBGIHGGDFKRCZ-UHFFFAOYSA-N" +"2220","O=C(CO)NCCCCO","[R1]OCC(=O)NCCCCO[R2]","147.174","147.089543276","-1.08","10","0","3","3","5","69.56","C6H13NO3","InChI=1S/C6H13NO3/c8-4-2-1-3-7-6(10)5-9/h8-9H,1-5H2,(H,7,10)","CWSYIPMVNYAKIY-UHFFFAOYSA-N" +"2221","CNCC(=O)NC","[R1]N(C)CC(=O)NC[R2]","102.137","102.07931294","-0.86","7","0","2","2","2","41.13","C4H10N2O","InChI=1S/C4H10N2O/c1-5-3-4(7)6-2/h5H,3H2,1-2H3,(H,6,7)","NODGJSNKUCVLNN-UHFFFAOYSA-N" +"2222","CNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NC[R2]","157.217","157.1215121","-1.05","11","1","3","2","2","44.37","C7H15N3O","InChI=1S/C7H15N3O/c1-8-7(11)6-10-4-2-9-3-5-10/h9H,2-6H2,1H3,(H,8,11)","SOTHHBNFPDRYCM-UHFFFAOYSA-N" +"2223","CCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCC[R2]","185.271","185.152812228","-0.15","13","1","3","2","4","44.37","C9H19N3O","InChI=1S/C9H19N3O/c1-2-3-11-9(13)8-12-6-4-10-5-7-12/h10H,2-8H2,1H3,(H,11,13)","RFHNUQVGWJTISN-UHFFFAOYSA-N" +"2224","CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CC[R2]","142.202","142.110613068","-0.46","10","1","2","1","1","32.34","C7H14N2O","InChI=1S/C7H14N2O/c1-2-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3","YEQAMPOYHLICPF-UHFFFAOYSA-N" +"2225","CCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCC[R2]","170.256","170.141913196","0.44","12","1","2","1","3","32.34","C9H18N2O","InChI=1S/C9H18N2O/c1-2-3-4-9(12)11-7-5-10-6-8-11/h10H,2-8H2,1H3","ANEMDFCFHXKSHF-UHFFFAOYSA-N" +"2226","CCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCC[R2]","198.31","198.173213324","1.52","14","1","2","1","5","32.34","C11H22N2O","InChI=1S/C11H22N2O/c1-2-3-4-5-6-11(14)13-9-7-12-8-10-13/h12H,2-10H2,1H3","IDHKBYAENYRHIA-UHFFFAOYSA-N" +"2227","CCOCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCOCC[R2]","186.255","186.136827816","-0.78","13","1","3","1","4","41.57","C9H18N2O2","InChI=1S/C9H18N2O2/c1-2-13-8-3-9(12)11-6-4-10-5-7-11/h10H,2-8H2,1H3","PCPMHFULKDKEQH-UHFFFAOYSA-N" +"2228","CCOCCOCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCOCCOCC[R2]","230.308","230.163042564","-0.93","16","1","4","1","7","50.8","C11H22N2O3","InChI=1S/C11H22N2O3/c1-2-15-9-10-16-8-3-11(14)13-6-4-12-5-7-13/h12H,2-10H2,1H3","KKHKKRMNIRZXCD-UHFFFAOYSA-N" +"2229","NCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CN[R2]","143.19","143.105862036","-1.84","10","1","3","2","1","58.36","C6H13N3O","InChI=1S/C6H13N3O/c7-5-6(10)9-3-1-8-2-4-9/h8H,1-5,7H2","HICOHQNXBHNIFZ-UHFFFAOYSA-N" +"2230","NCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCN[R2]","171.244","171.137162164","-1.58","12","1","3","2","3","58.36","C8H17N3O","InChI=1S/C8H17N3O/c9-3-1-2-8(12)11-6-4-10-5-7-11/h10H,1-7,9H2","CMHPJFDBAUWDTD-UHFFFAOYSA-N" +"2231","NCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCN[R2]","199.298","199.168462292","-0.87","14","1","3","2","5","58.36","C10H21N3O","InChI=1S/C10H21N3O/c11-5-3-1-2-4-10(14)13-8-6-12-7-9-13/h12H,1-9,11H2","ZYOZZJPQHTYXFY-UHFFFAOYSA-N" +"2232","NCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCN[R2]","213.325","213.184112356","-0.33","15","1","3","2","6","58.36","C11H23N3O","InChI=1S/C11H23N3O/c12-6-4-2-1-3-5-11(15)14-9-7-13-8-10-14/h13H,1-10,12H2","DXIPFFGIULVKPL-UHFFFAOYSA-N" +"2233","C#CCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCC#C[R2]","180.295","180.16264864","1.44","13","1","2","1","5","15.27","C11H20N2","InChI=1S/C11H20N2/c1-2-3-4-5-6-9-13-10-7-12-8-11-13/h1,12H,3-11H2","WVFUNJYPGYBUNX-UHFFFAOYSA-N" +"2234","C#CCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCC#C[R2]","194.322","194.178298704","1.98","14","1","2","1","6","15.27","C12H22N2","InChI=1S/C12H22N2/c1-2-3-4-5-6-7-10-14-11-8-13-9-12-14/h1,13H,3-12H2","LFOCKJKOMMECII-UHFFFAOYSA-N" +"2235","CCCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCCC[R2]","226.364","226.204513452","2.6","16","1","2","1","7","32.34","C13H26N2O","InChI=1S/C13H26N2O/c1-2-3-4-5-6-7-8-13(16)15-11-9-14-10-12-15/h14H,2-12H2,1H3","YTBUHNJZYYUMOW-UHFFFAOYSA-N" +"2236","CCCCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCCCC[R2]","240.391","240.220163516","3.14","17","1","2","1","8","32.34","C14H28N2O","InChI=1S/C14H28N2O/c1-2-3-4-5-6-7-8-9-14(17)16-12-10-15-11-13-16/h15H,2-13H2,1H3","CJFPGCKUAUNMHO-UHFFFAOYSA-N" +"2237","COCCOCCOCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)COCCOCCOC[R2]","246.307","246.157957184","-1.34","17","1","5","1","8","60.03","C11H22N2O4","InChI=1S/C11H22N2O4/c1-15-6-7-16-8-9-17-10-11(14)13-4-2-12-3-5-13/h12H,2-10H2,1H3","REBLUEVNVDFYAV-UHFFFAOYSA-N" +"2238","CCOCCOCCOCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCOCCOCCOCC[R2]","274.361","274.189257312","-1.07","19","1","5","1","10","60.03","C13H26N2O4","InChI=1S/C13H26N2O4/c1-2-17-9-10-19-12-11-18-8-3-13(16)15-6-4-14-5-7-15/h14H,2-12H2,1H3","REZHHPFMDYQMPG-UHFFFAOYSA-N" +"2239","CCOCCOCCOCCOCCOCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCOCCOCCOCCOCCOCC[R2]","362.467","362.241686808","-1.37","25","1","7","1","16","78.49","C17H34N2O6","InChI=1S/C17H34N2O6/c1-2-21-9-10-23-13-14-25-16-15-24-12-11-22-8-3-17(20)19-6-4-18-5-7-19/h18H,2-16H2,1H3","UIQGRTQSKCIZME-UHFFFAOYSA-N" +"2240","CC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)C[R2]","128.175","128.094963004","-0.93","9","1","2","1","0","32.34","C6H12N2O","InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3","PKDPUENCROCRCH-UHFFFAOYSA-N" +"2241","CCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCC[R2]","184.283","184.15756326","0.98","13","1","2","1","4","32.34","C10H20N2O","InChI=1S/C10H20N2O/c1-2-3-4-5-10(13)12-8-6-11-7-9-12/h11H,2-9H2,1H3","ZVWWNYWKAQNQTM-UHFFFAOYSA-N" +"2242","CCOCCOCCOCCOCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCOCCOCCOCCOCC[R2]","318.414","318.21547206","-1.22","22","1","6","1","13","69.26","C15H30N2O5","InChI=1S/C15H30N2O5/c1-2-19-9-10-21-13-14-22-12-11-20-8-3-15(18)17-6-4-16-5-7-17/h16H,2-14H2,1H3","SWZPDXFBIOEGCC-UHFFFAOYSA-N" +"2243","O=C(CCCS)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCS[R2]","188.296","188.098334132","-0.35","12","1","3","2","3","32.34","C8H16N2OS","InChI=1S/C8H16N2OS/c11-8(2-1-7-12)10-5-3-9-4-6-10/h9,12H,1-7H2","IKCJGKULOSBOMY-UHFFFAOYSA-N" +"2244","C#CCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCC#C[R2]","180.251","180.126263132","-0.07","13","1","2","1","3","32.34","C10H16N2O","InChI=1S/C10H16N2O/c1-2-3-4-5-10(13)12-8-6-11-7-9-12/h1,11H,3-9H2","MLLSHJOUKPQMHK-UHFFFAOYSA-N" +"2245","O=C(COCCS)N1CCNCC1","[R1]N1CCN(CC1)C(=O)COCCS[R2]","204.295","204.093248752","-0.76","13","1","4","2","4","41.57","C8H16N2O2S","InChI=1S/C8H16N2O2S/c11-8(7-12-5-6-13)10-3-1-9-2-4-10/h9,13H,1-7H2","MBMJXHJOVAJGJW-UHFFFAOYSA-N" +"2246","SCCCN1CCNCC1","[R1]N1CCN(CC1)CCCS[R2]","160.286","160.103419512","0.25","10","1","3","2","3","15.27","C7H16N2S","InChI=1S/C7H16N2S/c10-7-1-4-9-5-2-8-3-6-9/h8,10H,1-7H2","FANKEIXSEFGFCZ-UHFFFAOYSA-N" +"2247","SCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCS[R2]","174.313","174.119069576","0.61","11","1","3","2","4","15.27","C8H18N2S","InChI=1S/C8H18N2S/c11-8-2-1-5-10-6-3-9-4-7-10/h9,11H,1-8H2","HLJOGTBZGWZZCC-UHFFFAOYSA-N" +"2248","SCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCS[R2]","202.367","202.150369704","1.32","13","1","3","2","6","15.27","C10H22N2S","InChI=1S/C10H22N2S/c13-10-4-2-1-3-7-12-8-5-11-6-9-12/h11,13H,1-10H2","CRBCVAKPYXSRJP-UHFFFAOYSA-N" +"2249","OCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCO[R2]","158.245","158.141913196","-0.36","11","1","3","2","4","35.5","C8H18N2O","InChI=1S/C8H18N2O/c11-8-2-1-5-10-6-3-9-4-7-10/h9,11H,1-8H2","RTZVLCNTVAXFMJ-UHFFFAOYSA-N" +"2250","C#CCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC#C[R2]","166.268","166.146998576","0.9","12","1","2","1","4","15.27","C10H18N2","InChI=1S/C10H18N2/c1-2-3-4-5-8-12-9-6-11-7-10-12/h1,11H,3-10H2","ZIBMVPCKRPPMDC-UHFFFAOYSA-N" +"2251","NCCCCS","[R1]NCCCCS[R2]","105.206","105.061220352","0.29","6","0","2","2","3","26.02","C4H11NS","InChI=1S/C4H11NS/c5-3-1-2-4-6/h6H,1-5H2","RIRRYXTXJAZPMP-UHFFFAOYSA-N" +"2252","NCCCCCS","[R1]NCCCCCS[R2]","119.233","119.076870416","0.65","7","0","2","2","4","26.02","C5H13NS","InChI=1S/C5H13NS/c6-4-2-1-3-5-7/h7H,1-6H2","DXEUCMHRAHWVEF-UHFFFAOYSA-N" +"2253","NCCCCCCS","[R1]NCCCCCCS[R2]","133.26","133.09252048","1","8","0","2","2","5","26.02","C6H15NS","InChI=1S/C6H15NS/c7-5-3-1-2-4-6-8/h8H,1-7H2","WYYXDSQOPIGZPU-UHFFFAOYSA-N" +"2254","SCCCCNC1CCNCC1","[R1]N1CCC(CC1)NCCCCS[R2]","188.34","188.13471964","0.92","12","1","3","3","5","24.06","C9H20N2S","InChI=1S/C9H20N2S/c12-8-2-1-5-11-9-3-6-10-7-4-9/h9-12H,1-8H2","UTDXRBZUHPBOIM-UHFFFAOYSA-N" +"2255","SCCCCCNC1CCNCC1","[R1]N1CCC(CC1)NCCCCCS[R2]","202.367","202.150369704","1.28","13","1","3","3","6","24.06","C10H22N2S","InChI=1S/C10H22N2S/c13-9-3-1-2-6-12-10-4-7-11-8-5-10/h10-13H,1-9H2","WKPXEABAGIPCFK-UHFFFAOYSA-N" +"2256","SCCCCCCNC1CCNCC1","[R1]N1CCC(CC1)NCCCCCCS[R2]","216.394","216.166019768","1.64","14","1","3","3","7","24.06","C11H24N2S","InChI=1S/C11H24N2S/c14-10-4-2-1-3-7-13-11-5-8-12-9-6-11/h11-14H,1-10H2","PAMQZNMQVLTMSJ-UHFFFAOYSA-N" +"2257","SCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCS[R2]","257.447","257.192568864","1.2","17","2","4","2","5","18.51","C13H27N3S","InChI=1S/C13H27N3S/c17-12-2-1-7-15-8-10-16(11-9-15)13-3-5-14-6-4-13/h13-14,17H,1-12H2","VJODMOFBBXSKDY-UHFFFAOYSA-N" +"2258","SCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCS[R2]","243.42","243.1769188","0.85","16","2","4","2","4","18.51","C12H25N3S","InChI=1S/C12H25N3S/c16-11-1-6-14-7-9-15(10-8-14)12-2-4-13-5-3-12/h12-13,16H,1-11H2","DPUJGKJFSPIEDE-UHFFFAOYSA-N" +"2259","SCCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCCS[R2]","271.474","271.208218928","1.56","18","2","4","2","6","18.51","C14H29N3S","InChI=1S/C14H29N3S/c18-13-3-1-2-8-16-9-11-17(12-10-16)14-4-6-15-7-5-14/h14-15,18H,1-13H2","WWKFNOIGGWVAFF-UHFFFAOYSA-N" +"2260","SCCCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCCCS[R2]","285.501","285.223868992","1.92","19","2","4","2","7","18.51","C15H31N3S","InChI=1S/C15H31N3S/c19-14-4-2-1-3-9-17-10-12-18(13-11-17)15-5-7-16-8-6-15/h15-16,19H,1-14H2","WSDIMOSLHHQQAE-UHFFFAOYSA-N" +"2261","SCCCCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCCCCS[R2]","299.528","299.239519056","2.46","20","2","4","2","8","18.51","C16H33N3S","InChI=1S/C16H33N3S/c20-15-5-3-1-2-4-10-18-11-13-19(14-12-18)16-6-8-17-9-7-16/h16-17,20H,1-15H2","OVSKADVYZSWUAI-UHFFFAOYSA-N" +"2262","OCCCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCCCO[R2]","269.433","269.246712612","0.94","19","2","4","2","7","38.74","C15H31N3O","InChI=1S/C15H31N3O/c19-14-4-2-1-3-9-17-10-12-18(13-11-17)15-5-7-16-8-6-15/h15-16,19H,1-14H2","WCHXJSKFTMEVGN-UHFFFAOYSA-N" +"2263","C#CCCCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCCCC#C[R2]","277.456","277.251797992","2.57","20","2","3","1","7","18.51","C17H31N3","InChI=1S/C17H31N3/c1-2-3-4-5-6-7-12-19-13-15-20(16-14-19)17-8-10-18-11-9-17/h1,17-18H,3-16H2","PIOOEFPAUOTTSI-UHFFFAOYSA-N" +"2264","CN1C=C(COCCOCCO)N=N1","[R1]CN1C=C(N=N1)COCCOCCO[R2]","201.226","201.11134134","-1.46","14","1","6","1","7","69.4","C8H15N3O3","InChI=1S/C8H15N3O3/c1-11-6-8(9-10-11)7-14-5-4-13-3-2-12/h6,12H,2-5,7H2,1H3","DPACZYMOQJIKGZ-UHFFFAOYSA-N" +"2265","CN1C=C(COCCOCCOCCO)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCO[R2]","245.279","245.137556088","-1.6","17","1","7","1","10","78.63","C10H19N3O4","InChI=1S/C10H19N3O4/c1-13-8-10(11-12-13)9-17-7-6-16-5-4-15-3-2-14/h8,14H,2-7,9H2,1H3","RAUHZFZAFYCWSI-UHFFFAOYSA-N" +"2266","CN1C=C(COCCOCCOCCOCCO)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCOCCO[R2]","289.332","289.163770836","-1.75","20","1","8","1","13","87.86","C12H23N3O5","InChI=1S/C12H23N3O5/c1-15-10-12(13-14-15)11-20-9-8-19-7-6-18-5-4-17-3-2-16/h10,16H,2-9,11H2,1H3","BIQBLGQSJLSASK-UHFFFAOYSA-N" +"2267","CN1C=C(COCCOCCOCCOCCOCCO)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCOCCOCCO[R2]","333.385","333.189985584","-1.9","23","1","9","1","16","97.09","C14H27N3O6","InChI=1S/C14H27N3O6/c1-17-12-14(15-16-17)13-23-11-10-22-9-8-21-7-6-20-5-4-19-3-2-18/h12,18H,2-11,13H2,1H3","ZJYIWTIFKQPMPN-UHFFFAOYSA-N" +"2268","CN1C=C(COCCC=O)N=N1","[R1]CN1C=C(N=N1)COCCC(=O)[R2]","169.184","169.085126592","-1.19","12","1","5","0","5","57.01","C7H11N3O2","InChI=1S/C7H11N3O2/c1-10-5-7(8-9-10)6-12-4-2-3-11/h3,5H,2,4,6H2,1H3","AKOCEYURSDSAMD-UHFFFAOYSA-N" +"2269","CN1C=C(COCCOCCC=O)N=N1","[R1]CN1C=C(N=N1)COCCOCCC(=O)[R2]","213.237","213.11134134","-1.34","15","1","6","0","8","66.24","C9H15N3O3","InChI=1S/C9H15N3O3/c1-12-7-9(10-11-12)8-15-6-5-14-4-2-3-13/h3,7H,2,4-6,8H2,1H3","FDMVKVAOPMHAOU-UHFFFAOYSA-N" +"2270","CN1C=C(COCCOCCOCCC=O)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCC(=O)[R2]","257.29","257.137556088","-1.49","18","1","7","0","11","75.47","C11H19N3O4","InChI=1S/C11H19N3O4/c1-14-9-11(12-13-14)10-18-8-7-17-6-5-16-4-2-3-15/h3,9H,2,4-8,10H2,1H3","AKGNNYGTTVCDFN-UHFFFAOYSA-N" +"2271","CN1C=C(COCCOCCOCCOCCC=O)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCOCCC(=O)[R2]","301.343","301.163770836","-1.63","21","1","8","0","14","84.7","C13H23N3O5","InChI=1S/C13H23N3O5/c1-16-11-13(14-15-16)12-21-10-9-20-8-7-19-6-5-18-4-2-3-17/h3,11H,2,4-10,12H2,1H3","YRDBJFYCUXKPEU-UHFFFAOYSA-N" +"2272","CN1C=C(COCCOCCOCCOCCOCCC=O)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCOCCOCCC(=O)[R2]","345.396","345.189985584","-1.78","24","1","9","0","17","93.93","C15H27N3O6","InChI=1S/C15H27N3O6/c1-18-13-15(16-17-18)14-24-12-11-23-10-9-22-8-7-21-6-5-20-4-2-3-19/h3,13H,2,4-12,14H2,1H3","CMAHVCLIELEALT-UHFFFAOYSA-N" +"2273","CN1C=C(COCCOCCOCCOCCOCCOCCC=O)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCOCCOCCOCCC(=O)[R2]","389.449","389.216200332","-1.93","27","1","10","0","20","103.16","C17H31N3O7","InChI=1S/C17H31N3O7/c1-20-15-17(18-19-20)16-27-14-13-26-12-11-25-10-9-24-8-7-23-6-5-22-4-2-3-21/h3,15H,2,4-14,16H2,1H3","OBZHBBKFSHSJLK-UHFFFAOYSA-N" +"2274","O=CCOCCNC=O","[R1]C(=O)NCCOCC(=O)[R2]","131.131","131.058243148","-0.47","9","0","3","1","6","55.4","C5H9NO3","InChI=1S/C5H9NO3/c7-2-4-9-3-1-6-5-8/h2,5H,1,3-4H2,(H,6,8)","XDZVRFRWIMJIAB-UHFFFAOYSA-N" +"2275","O=CCOCCOCCNC=O","[R1]C(=O)NCCOCCOCC(=O)[R2]","175.184","175.084457896","-0.62","12","0","4","1","9","64.63","C7H13NO4","InChI=1S/C7H13NO4/c9-2-4-12-6-5-11-3-1-8-7-10/h2,7H,1,3-6H2,(H,8,10)","DJQZAPIPOHESJS-UHFFFAOYSA-N" +"2276","O=CCOCCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCCOCC(=O)[R2]","307.343","307.16310214","-1.06","21","0","7","1","18","92.32","C13H25NO7","InChI=1S/C13H25NO7/c15-2-4-18-6-8-20-10-12-21-11-9-19-7-5-17-3-1-14-13-16/h2,13H,1,3-12H2,(H,14,16)","KLVPJKYJUJBASB-UHFFFAOYSA-N" +"2277","O=CCCN1CCNCC1","[R1]N1CCN(CC1)CCC(=O)[R2]","142.202","142.110613068","-0.96","10","1","3","1","3","32.34","C7H14N2O","InChI=1S/C7H14N2O/c10-7-1-4-9-5-2-8-3-6-9/h7-8H,1-6H2","VDOXWYONXWJDGM-UHFFFAOYSA-N" +"2278","O=CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCC(=O)[R2]","156.229","156.126263132","-0.6","11","1","3","1","4","32.34","C8H16N2O","InChI=1S/C8H16N2O/c11-8-2-1-5-10-6-3-9-4-7-10/h8-9H,1-7H2","XPYWRLLPCXSYAT-UHFFFAOYSA-N" +"2279","O=CCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)[R2]","170.256","170.141913196","-0.24","12","1","3","1","5","32.34","C9H18N2O","InChI=1S/C9H18N2O/c12-9-3-1-2-6-11-7-4-10-5-8-11/h9-10H,1-8H2","OXOKHKANQLPKFC-UHFFFAOYSA-N" +"2280","O=CCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCC(=O)[R2]","184.283","184.15756326","0.11","13","1","3","1","6","32.34","C10H20N2O","InChI=1S/C10H20N2O/c13-10-4-2-1-3-7-12-8-5-11-6-9-12/h10-11H,1-9H2","YGDLUIHVGCTMMK-UHFFFAOYSA-N" +"2281","CCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CC[R2]","149.193","149.084063972","1.57","11","1","1","1","2","29.1","C9H11NO","InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)","ZTHRQJQJODGZHV-UHFFFAOYSA-N" +"2282","CCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCC[R2]","177.247","177.1153641","2.47","13","1","1","1","4","29.1","C11H15NO","InChI=1S/C11H15NO/c1-2-3-9-11(13)12-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,13)","PGMBORLSOHYBFJ-UHFFFAOYSA-N" +"2283","CCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC[R2]","191.274","191.131014164","3.01","14","1","1","1","5","29.1","C12H17NO","InChI=1S/C12H17NO/c1-2-3-5-10-12(14)13-11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H,13,14)","JBTCHCWUNMZNEO-UHFFFAOYSA-N" +"2284","CCCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCCC[R2]","205.301","205.146664228","3.55","15","1","1","1","6","29.1","C13H19NO","InChI=1S/C13H19NO/c1-2-3-4-8-11-13(15)14-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,14,15)","CHQWLWFOYFRJDY-UHFFFAOYSA-N" +"2285","CCCCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCCCC[R2]","219.328","219.162314292","4.09","16","1","1","1","7","29.1","C14H21NO","InChI=1S/C14H21NO/c1-2-3-4-5-9-12-14(16)15-13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H,15,16)","UQLCRQPLVWWHDC-UHFFFAOYSA-N" +"2286","CCCCCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCCCCC[R2]","233.355","233.177964356","4.63","17","1","1","1","8","29.1","C15H23NO","InChI=1S/C15H23NO/c1-2-3-4-5-6-10-13-15(17)16-14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3,(H,16,17)","HPLORSGKMLYRDE-UHFFFAOYSA-N" +"2287","CCCCCCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCCCCCC[R2]","247.382","247.19361442","5.18","18","1","1","1","9","29.1","C16H25NO","InChI=1S/C16H25NO/c1-2-3-4-5-6-7-11-14-16(18)17-15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H,17,18)","FGFCGFFGAXRCJG-UHFFFAOYSA-N" +"2288","CCCCCCCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCCCCCCC[R2]","261.409","261.209264484","5.72","19","1","1","1","10","29.1","C17H27NO","InChI=1S/C17H27NO/c1-2-3-4-5-6-7-8-12-15-17(19)18-16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3,(H,18,19)","HHGKGMJEIGJPQH-UHFFFAOYSA-N" +"2289","CCCN1CCN(C(=O)CCCCC(=O)NC2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC(=O)N2CCN(CC2)CCC[R2]","331.46","331.225977168","1.88","24","2","3","1","8","52.65","C19H29N3O2","InChI=1S/C19H29N3O2/c1-2-12-21-13-15-22(16-14-21)19(24)11-7-6-10-18(23)20-17-8-4-3-5-9-17/h3-5,8-9H,2,6-7,10-16H2,1H3,(H,20,23)","XANVHYFIUBARFL-UHFFFAOYSA-N" +"2290","CCCCN1CCN(C(=O)CCCCC(=O)NC2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC(=O)N2CCN(CC2)CCCC[R2]","345.487","345.241627232","2.24","25","2","3","1","9","52.65","C20H31N3O2","InChI=1S/C20H31N3O2/c1-2-3-13-22-14-16-23(17-15-22)20(25)12-8-7-11-19(24)21-18-9-5-4-6-10-18/h4-6,9-10H,2-3,7-8,11-17H2,1H3,(H,21,24)","XKXNBIZOYZIADM-UHFFFAOYSA-N" +"2291","CCCCCN1CCN(C(=O)CCCCC(=O)NC2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC(=O)N2CCN(CC2)CCCCC[R2]","359.514","359.257277296","2.78","26","2","3","1","10","52.65","C21H33N3O2","InChI=1S/C21H33N3O2/c1-2-3-9-14-23-15-17-24(18-16-23)21(26)13-8-7-12-20(25)22-19-10-5-4-6-11-19/h4-6,10-11H,2-3,7-9,12-18H2,1H3,(H,22,25)","FJKJHVGNMXDNIX-UHFFFAOYSA-N" +"2292","CCCCCCN1CCN(C(=O)CCCCC(=O)NC2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC(=O)N2CCN(CC2)CCCCCC[R2]","373.541","373.27292736","3.32","27","2","3","1","11","52.65","C22H35N3O2","InChI=1S/C22H35N3O2/c1-2-3-4-10-15-24-16-18-25(19-17-24)22(27)14-9-8-13-21(26)23-20-11-6-5-7-12-20/h5-7,11-12H,2-4,8-10,13-19H2,1H3,(H,23,26)","KVJZPTOUWXWDLW-UHFFFAOYSA-N" +"2293","CCCCCCCN1CCN(C(=O)CCCCC(=O)NC2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC(=O)N2CCN(CC2)CCCCCCC[R2]","387.568","387.288577424","3.86","28","2","3","1","12","52.65","C23H37N3O2","InChI=1S/C23H37N3O2/c1-2-3-4-5-11-16-25-17-19-26(20-18-25)23(28)15-10-9-14-22(27)24-21-12-7-6-8-13-21/h6-8,12-13H,2-5,9-11,14-20H2,1H3,(H,24,27)","KPNBNJDQMHVRCK-UHFFFAOYSA-N" +"2294","CCCCN1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)CCCC[R2]","218.344","218.178298704","3.11","16","2","2","0","4","6.48","C14H22N2","InChI=1S/C14H22N2/c1-2-3-9-15-10-12-16(13-11-15)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3","BDLZNOKTHVZHRB-UHFFFAOYSA-N" +"2295","CCCCCN1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)CCCCC[R2]","232.371","232.193948768","3.65","17","2","2","0","5","6.48","C15H24N2","InChI=1S/C15H24N2/c1-2-3-7-10-16-11-13-17(14-12-16)15-8-5-4-6-9-15/h4-6,8-9H,2-3,7,10-14H2,1H3","ZKKDALBVDJQSRV-UHFFFAOYSA-N" +"2296","CCCCCCN1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)CCCCCC[R2]","246.398","246.209598832","4.19","18","2","2","0","6","6.48","C16H26N2","InChI=1S/C16H26N2/c1-2-3-4-8-11-17-12-14-18(15-13-17)16-9-6-5-7-10-16/h5-7,9-10H,2-4,8,11-15H2,1H3","VBSTXRUAXCTZBQ-UHFFFAOYSA-N" +"2297","CCCCCCCN1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)CCCCCCC[R2]","260.425","260.225248896","4.73","19","2","2","0","7","6.48","C17H28N2","InChI=1S/C17H28N2/c1-2-3-4-5-9-12-18-13-15-19(16-14-18)17-10-7-6-8-11-17/h6-8,10-11H,2-5,9,12-16H2,1H3","NNCTTWHALHGFSZ-UHFFFAOYSA-N" +"2298","CCCCC(=O)N1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCC[R2]","246.354","246.173213324","2.69","18","2","2","0","4","23.55","C15H22N2O","InChI=1S/C15H22N2O/c1-2-3-9-15(18)17-12-10-16(11-13-17)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3","YYTOJHZGWXTUDQ-UHFFFAOYSA-N" +"2299","CCCCCCC(=O)N1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCCCC[R2]","274.408","274.204513452","3.77","20","2","2","0","6","23.55","C17H26N2O","InChI=1S/C17H26N2O/c1-2-3-4-8-11-17(20)19-14-12-18(13-15-19)16-9-6-5-7-10-16/h5-7,9-10H,2-4,8,11-15H2,1H3","ZAJIIEHQTPSNLT-UHFFFAOYSA-N" +"2300","CCCCCCCCC(=O)N1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCCCCCC[R2]","302.462","302.23581358","4.85","22","2","2","0","8","23.55","C19H30N2O","InChI=1S/C19H30N2O/c1-2-3-4-5-6-10-13-19(22)21-16-14-20(15-17-21)18-11-8-7-9-12-18/h7-9,11-12H,2-6,10,13-17H2,1H3","UXBQNYLVWHZUED-UHFFFAOYSA-N" +"2301","CCCCCCCCCCC(=O)N1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCCCCCCCC[R2]","330.516","330.267113708","5.93","24","2","2","0","10","23.55","C21H34N2O","InChI=1S/C21H34N2O/c1-2-3-4-5-6-7-8-12-15-21(24)23-18-16-22(17-19-23)20-13-10-9-11-14-20/h9-11,13-14H,2-8,12,15-19H2,1H3","PDKGCTZLICQOCA-UHFFFAOYSA-N" +"2302","COC(C)C","[R1]C[C@@H](C)OC[R2]","74.123","74.07316494","0.88","5","0","1","0","1","9.23","C4H10O","InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3","RMGHERXMTMUMMV-UHFFFAOYSA-N" +"2303","CCC(C)CC","[R1]CC[C@@H](C)CC[R2]","86.178","86.109550448","3.18","6","0","0","0","2","0","C6H14","InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3","PFEOZHBOMNWTJB-UHFFFAOYSA-N" +"2304","CCC(=O)NC","[R1]CCC(=O)NC[R2]","87.122","87.068413908","0.01","6","0","1","1","1","29.1","C4H9NO","InChI=1S/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,5,6)","QJQAMHYHNCADNR-UHFFFAOYSA-N" +"2305","CCNC(=O)COC","[R1]CCNC(=O)COC[R2]","117.148","117.078978592","-0.21","8","0","2","1","3","38.33","C5H11NO2","InChI=1S/C5H11NO2/c1-3-6-5(7)4-8-2/h3-4H2,1-2H3,(H,6,7)","DRTQFFVSKBQUMR-UHFFFAOYSA-N" +"2306","CCNC(=O)COCCOC","[R1]CCNC(=O)COCCOC[R2]","161.201","161.10519334","-0.36","11","0","3","1","6","47.56","C7H15NO3","InChI=1S/C7H15NO3/c1-3-8-7(9)6-11-5-4-10-2/h3-6H2,1-2H3,(H,8,9)","GDFLOQQOIFWCCF-UHFFFAOYSA-N" +"2307","CCNC(=O)CC","[R1]CCNC(=O)CC[R2]","101.149","101.084063972","0.38","7","0","1","1","2","29.1","C5H11NO","InChI=1S/C5H11NO/c1-3-5(7)6-4-2/h3-4H2,1-2H3,(H,6,7)","ABMDIECEEGFXNC-UHFFFAOYSA-N" +"2308","CCNC(C)=O","[R1]CCNC(=O)C[R2]","87.122","87.068413908","-0.09","6","0","1","1","1","29.1","C4H9NO","InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)","PMDCZENCAXMSOU-UHFFFAOYSA-N" +"2309","CCOCCOCCOCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCOCCOCCOCC[R2]","351.44","351.225702396","-0.98","24","0","7","1","19","84.48","C16H33NO7","InChI=1S/C16H33NO7/c1-3-19-6-7-21-10-11-23-14-15-24-13-12-22-9-8-20-5-4-17-16(2)18/h3-15H2,1-2H3,(H,17,18)","RESRLDKLGQFXPO-UHFFFAOYSA-N" +"2310","CCOCCOCCOCCOCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCOCCOCCOCCOCC[R2]","395.493","395.251917144","-1.13","27","0","8","1","22","93.71","C18H37NO8","InChI=1S/C18H37NO8/c1-3-21-6-7-23-10-11-25-14-15-27-17-16-26-13-12-24-9-8-22-5-4-19-18(2)20/h3-17H2,1-2H3,(H,19,20)","ZMVSYLLMYWNGNW-UHFFFAOYSA-N" +"2311","CCOCCOCCOCCOCCOCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","439.546","439.278131892","-1.27","30","0","9","1","25","102.94","C20H41NO9","InChI=1S/C20H41NO9/c1-3-23-6-7-25-10-11-27-14-15-29-18-19-30-17-16-28-13-12-26-9-8-24-5-4-21-20(2)22/h3-19H2,1-2H3,(H,21,22)","JVHPXUBEWZGSDP-UHFFFAOYSA-N" +"2312","CC(=O)NCCCCC(=O)NCC1=CC=C(C)C=C1","[R1]CC(=O)NCCCCC(=O)NCC1=CC=C(C=C1)C[R2]","262.353","262.168127944","1.36","19","1","2","2","7","58.2","C15H22N2O2","InChI=1S/C15H22N2O2/c1-12-6-8-14(9-7-12)11-17-15(19)5-3-4-10-16-13(2)18/h6-9H,3-5,10-11H2,1-2H3,(H,16,18)(H,17,19)","DZKHNSQJHMUQNE-UHFFFAOYSA-N" +"2313","CCNC(=O)CCCCNC(C)=O","[R1]CC(=O)NCCCCC(=O)NCC[R2]","186.255","186.136827816","-0.13","13","0","2","2","6","58.2","C9H18N2O2","InChI=1S/C9H18N2O2/c1-3-10-9(13)6-4-5-7-11-8(2)12/h3-7H2,1-2H3,(H,10,13)(H,11,12)","BMOXKUDPESVVQS-UHFFFAOYSA-N" +"2314","CC(=O)NCCCCC(=O)NCCO","[R1]CC(=O)NCCCCC(=O)NCCO[R2]","202.254","202.131742436","-1.18","14","0","3","3","7","78.43","C9H18N2O3","InChI=1S/C9H18N2O3/c1-8(13)10-5-3-2-4-9(14)11-6-7-12/h12H,2-7H2,1H3,(H,10,13)(H,11,14)","MLJZIGYPEQDSBP-UHFFFAOYSA-N" +"2315","NCCOCCOCCNC(=O)CO","[R1]OCC(=O)NCCOCCOCCN[R2]","206.242","206.126657056","-2.35","14","0","5","3","9","93.81","C8H18N2O4","InChI=1S/C8H18N2O4/c9-1-3-13-5-6-14-4-2-10-8(12)7-11/h11H,1-7,9H2,(H,10,12)","YSTUQSIFXBNAOT-UHFFFAOYSA-N" +"2316","NCCOCCOCCOCCNC(=O)CO","[R1]OCC(=O)NCCOCCOCCOCCN[R2]","250.295","250.152871804","-2.5","17","0","6","3","12","103.04","C10H22N2O5","InChI=1S/C10H22N2O5/c11-1-3-15-5-7-17-8-6-16-4-2-12-10(14)9-13/h13H,1-9,11H2,(H,12,14)","JPFWMCUUVZAANT-UHFFFAOYSA-N" +"2317","CCOCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCOCC[R2]","169.228","169.1215121","0.67","12","1","4","0","5","39.94","C8H15N3O","InChI=1S/C8H15N3O/c1-3-8-7-11(10-9-8)5-6-12-4-2/h7H,3-6H2,1-2H3","VFQMDZJJZGHWFV-UHFFFAOYSA-N" +"2318","CCCCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCCCC[R2]","167.256","167.142247544","2.25","12","1","3","0","5","30.71","C9H17N3","InChI=1S/C9H17N3/c1-3-5-6-7-12-8-9(4-2)10-11-12/h8H,3-7H2,1-2H3","WECBLIGQUNMREJ-UHFFFAOYSA-N" +"2319","CCCCCNC(=O)CCCCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCCCCC(=O)NCCCCC[R2]","280.416","280.226311516","2.57","20","1","4","1","11","59.81","C15H28N4O","InChI=1S/C15H28N4O/c1-3-5-8-11-16-15(20)10-7-6-9-12-19-13-14(4-2)17-18-19/h13H,3-12H2,1-2H3,(H,16,20)","KKQRZIRYZHZQSB-UHFFFAOYSA-N" +"2320","COC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OC[R2]","192.218","192.089877624","1.14","14","1","3","1","3","50.69","C10H12N2O2","InChI=1S/C10H12N2O2/c1-8(13)12-11-7-9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b11-7-","BYSJEFITJBIEOK-XFFZJAGNSA-N" +"2321","CCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCC[R2]","220.272","220.121177752","2.04","16","1","3","1","5","50.69","C12H16N2O2","InChI=1S/C12H16N2O2/c1-3-8-16-12-6-4-11(5-7-12)9-13-14-10(2)15/h4-7,9H,3,8H2,1-2H3,(H,14,15)/b13-9-","YBMUEIPHIGFNQZ-LCYFTJDESA-N" +"2322","CCCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCCC[R2]","234.299","234.136827816","2.39","17","1","3","1","6","50.69","C13H18N2O2","InChI=1S/C13H18N2O2/c1-3-4-9-17-13-7-5-12(6-8-13)10-14-15-11(2)16/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)/b14-10-","XCGSBPHPXBCUTL-UVTDQMKNSA-N" +"2323","CCCCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCCCC[R2]","248.326","248.15247788","2.94","18","1","3","1","7","50.69","C14H20N2O2","InChI=1S/C14H20N2O2/c1-3-4-5-10-18-14-8-6-13(7-9-14)11-15-16-12(2)17/h6-9,11H,3-5,10H2,1-2H3,(H,16,17)/b15-11-","IPGQTLDHNKFSSI-PTNGSMBKSA-N" +"2324","CCCCCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCCCCC[R2]","262.353","262.168127944","3.48","19","1","3","1","8","50.69","C15H22N2O2","InChI=1S/C15H22N2O2/c1-3-4-5-6-11-19-15-9-7-14(8-10-15)12-16-17-13(2)18/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)/b16-12-","YJGDZHIRTYQKJT-VBKFSLOCSA-N" +"2325","CCCCCCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCCCCCC[R2]","276.38","276.183778008","4.02","20","1","3","1","9","50.69","C16H24N2O2","InChI=1S/C16H24N2O2/c1-3-4-5-6-7-12-20-16-10-8-15(9-11-16)13-17-18-14(2)19/h8-11,13H,3-7,12H2,1-2H3,(H,18,19)/b17-13-","WACWWYDAPJJQLS-LGMDPLHJSA-N" +"2326","COCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCOC[R2]","236.271","236.116092372","1","17","1","4","1","6","59.92","C12H16N2O3","InChI=1S/C12H16N2O3/c1-10(15)14-13-9-11-3-5-12(6-4-11)17-8-7-16-2/h3-6,9H,7-8H2,1-2H3,(H,14,15)/b13-9-","BYZNZMCMAAMYSB-LCYFTJDESA-N" +"2327","COCCOCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCOCCOC[R2]","280.324","280.14230712","0.85","20","1","5","1","9","69.15","C14H20N2O4","InChI=1S/C14H20N2O4/c1-12(17)16-15-11-13-3-5-14(6-4-13)20-10-9-19-8-7-18-2/h3-6,11H,7-10H2,1-2H3,(H,16,17)/b15-11-","UMXGRDQHVUTSTA-PTNGSMBKSA-N" +"2328","COCCOCCOCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCOCCOCCOC[R2]","324.377","324.168521868","0.7","23","1","6","1","12","78.38","C16H24N2O5","InChI=1S/C16H24N2O5/c1-14(19)18-17-13-15-3-5-16(6-4-15)23-12-11-22-10-9-21-8-7-20-2/h3-6,13H,7-12H2,1-2H3,(H,18,19)/b17-13-","DTEYRCPPTOPMSO-LGMDPLHJSA-N" +"2329","COCCOCCOCCOCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCOCCOCCOCCOC[R2]","368.43","368.194736616","0.55","26","1","7","1","15","87.61","C18H28N2O6","InChI=1S/C18H28N2O6/c1-16(21)20-19-15-17-3-5-18(6-4-17)26-14-13-25-12-11-24-10-9-23-8-7-22-2/h3-6,15H,7-14H2,1-2H3,(H,20,21)/b19-15-","XMSDTAVDABPKIP-CYVLTUHYSA-N" +"2330","COCCOCCOCCOCCOCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCOCCOCCOCCOCCOC[R2]","412.483","412.220951364","0.41","29","1","8","1","18","96.84","C20H32N2O7","InChI=1S/C20H32N2O7/c1-18(23)22-21-17-19-3-5-20(6-4-19)29-16-15-28-14-13-27-12-11-26-10-9-25-8-7-24-2/h3-6,17H,7-16H2,1-2H3,(H,22,23)/b21-17-","RUVOGHSEQXCFQG-FXBPSFAMSA-N" +"2331","COCCOCCOCCOCCOCCOCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOC[R2]","456.536","456.247166112","0.26","32","1","9","1","21","106.07","C22H36N2O8","InChI=1S/C22H36N2O8/c1-20(25)24-23-19-21-3-5-22(6-4-21)32-18-17-31-16-15-30-14-13-29-12-11-28-10-9-27-8-7-26-2/h3-6,19H,7-18H2,1-2H3,(H,24,25)/b23-19-","XBLLTXJHFSKZLR-NMWGTECJSA-N" +"2332","C#CCNC(=O)COCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCCOCC(=O)NCC#C[R2]","317.345","317.137556088","0.46","23","1","5","2","9","89.02","C16H19N3O4","InChI=1S/C16H19N3O4/c1-3-8-17-16(21)12-22-9-10-23-15-6-4-14(5-7-15)11-18-19-13(2)20/h1,4-7,11H,8-10,12H2,2H3,(H,17,21)(H,19,20)/b18-11+","GRAVGYQJCRPEJL-WOJGMQOQSA-N" +"2333","C#CCNC(=O)COCCOCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCC(=O)NCC#C[R2]","361.398","361.163770836","0.31","26","1","6","2","12","98.25","C18H23N3O5","InChI=1S/C18H23N3O5/c1-3-8-19-18(23)14-25-10-9-24-11-12-26-17-6-4-16(5-7-17)13-20-21-15(2)22/h1,4-7,13H,8-12,14H2,2H3,(H,19,23)(H,21,22)/b20-13+","GHXCBGFALCDOAE-DEDYPNTBSA-N" +"2334","C#CCNC(=O)COCCOCCOCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCC(=O)NCC#C[R2]","405.451","405.189985584","0.16","29","1","7","2","15","107.48","C20H27N3O6","InChI=1S/C20H27N3O6/c1-3-8-21-20(25)16-28-12-11-26-9-10-27-13-14-29-19-6-4-18(5-7-19)15-22-23-17(2)24/h1,4-7,15H,8-14,16H2,2H3,(H,21,25)(H,23,24)/b22-15+","RIWLNUZKFAUPEG-PXLXIMEGSA-N" +"2335","C#CCNC(=O)COCCOCCOCCOCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCC(=O)NCC#C[R2]","449.504","449.216200332","0.01","32","1","8","2","18","116.71","C22H31N3O7","InChI=1S/C22H31N3O7/c1-3-8-23-22(27)18-31-14-13-29-10-9-28-11-12-30-15-16-32-21-6-4-20(5-7-21)17-24-25-19(2)26/h1,4-7,17H,8-16,18H2,2H3,(H,23,27)(H,25,26)/b24-17+","WPXGJABKCLVBMT-JJIBRWJFSA-N" +"2336","C#CCNC(=O)COCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCC(=O)NCC#C[R2]","493.557","493.24241508","-0.13","35","1","9","2","21","125.94","C24H35N3O8","InChI=1S/C24H35N3O8/c1-3-8-25-24(29)20-34-16-15-32-12-11-30-9-10-31-13-14-33-17-18-35-23-6-4-22(5-7-23)19-26-27-21(2)28/h1,4-7,19H,8-18,20H2,2H3,(H,25,29)(H,27,28)/b26-19+","GLOPLRXDFRUTBQ-LGUFXXKBSA-N" +"2337","C#CCNC(=O)COCCOCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCC(=O)NCC#C[R2]","537.61","537.268629828","-0.28","38","1","10","2","24","135.17","C26H39N3O9","InChI=1S/C26H39N3O9/c1-3-8-27-26(31)22-37-18-17-35-14-13-33-10-9-32-11-12-34-15-16-36-19-20-38-25-6-4-24(5-7-25)21-28-29-23(2)30/h1,4-7,21H,8-20,22H2,2H3,(H,27,31)(H,29,30)/b28-21+","JDSHMYIHZSYKLW-SGWCAAJKSA-N" +"2338","C#CCNC(=O)COC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCC#C[R2]","273.292","273.11134134","0.6","20","1","4","2","6","79.79","C14H15N3O3","InChI=1S/C14H15N3O3/c1-3-8-15-14(19)10-20-13-6-4-12(5-7-13)9-16-17-11(2)18/h1,4-7,9H,8,10H2,2H3,(H,15,19)(H,17,18)/b16-9+","AUQBFKOVLUDAQX-CXUHLZMHSA-N" +"2339","C#CCNC(=O)CCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCCCC#C[R2]","301.346","301.142641468","0.86","22","1","4","2","8","79.79","C16H19N3O3","InChI=1S/C16H19N3O3/c1-3-10-17-16(21)5-4-11-22-15-8-6-14(7-9-15)12-18-19-13(2)20/h1,6-9,12H,4-5,10-11H2,2H3,(H,17,21)(H,19,20)/b18-12+","YLFNKIGDKOLTBJ-LDADJPATSA-N" +"2340","C#CCNC(=O)CCCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCCCCC#C[R2]","315.373","315.158291532","1.22","23","1","4","2","9","79.79","C17H21N3O3","InChI=1S/C17H21N3O3/c1-3-11-18-17(22)6-4-5-12-23-16-9-7-15(8-10-16)13-19-20-14(2)21/h1,7-10,13H,4-6,11-12H2,2H3,(H,18,22)(H,20,21)/b19-13+","YAEAQAJILPFIJC-CPNJWEJPSA-N" +"2341","C#CCNC(=O)CCCCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCCCCCC#C[R2]","329.4","329.173941596","1.58","24","1","4","2","10","79.79","C18H23N3O3","InChI=1S/C18H23N3O3/c1-3-12-19-18(23)7-5-4-6-13-24-17-10-8-16(9-11-17)14-20-21-15(2)22/h1,8-11,14H,4-7,12-13H2,2H3,(H,19,23)(H,21,22)/b20-14+","SDYNUNQLMAKIEB-XSFVSMFZSA-N" +"2342","C#CCNC(=O)CCCCCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCCCCCCC#C[R2]","343.427","343.18959166","2.12","25","1","4","2","11","79.79","C19H25N3O3","InChI=1S/C19H25N3O3/c1-3-13-20-19(24)8-6-4-5-7-14-25-18-11-9-17(10-12-18)15-21-22-16(2)23/h1,9-12,15H,4-8,13-14H2,2H3,(H,20,24)(H,22,23)/b21-15+","RHMRJFHCRSPUBH-RCCKNPSSSA-N" +"2343","C#CCNC(=O)CCCCCCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCCCCCCCC#C[R2]","357.454","357.205241724","2.66","26","1","4","2","12","79.79","C20H27N3O3","InChI=1S/C20H27N3O3/c1-3-14-21-20(25)9-7-5-4-6-8-15-26-19-12-10-18(11-13-19)16-22-23-17(2)24/h1,10-13,16H,4-9,14-15H2,2H3,(H,21,25)(H,23,24)/b22-16+","OKHNMXPKWMWAPY-CJLVFECKSA-N" +"2344","COC1=CC=C(CCNC(C)=O)C=C1","[R1]CC(=O)NCCC1=CC=C(C=C1)OC[R2]","193.246","193.11027872","1.47","14","1","2","1","4","38.33","C11H15NO2","InChI=1S/C11H15NO2/c1-9(13)12-8-7-10-3-5-11(14-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,12,13)","VIFWHZYHQSVJGD-UHFFFAOYSA-N" +"2345","CCOC1=CC=C(CCNC(C)=O)C=C1","[R1]CC(=O)NCCC1=CC=C(C=C1)OCC[R2]","207.273","207.125928784","1.83","15","1","2","1","5","38.33","C12H17NO2","InChI=1S/C12H17NO2/c1-3-15-12-6-4-11(5-7-12)8-9-13-10(2)14/h4-7H,3,8-9H2,1-2H3,(H,13,14)","BHSISRQGRMIEMP-UHFFFAOYSA-N" +"2346","CCCOC1=CC=C(CCNC(C)=O)C=C1","[R1]CC(=O)NCCC1=CC=C(C=C1)OCCC[R2]","221.3","221.141578848","2.36","16","1","2","1","6","38.33","C13H19NO2","InChI=1S/C13H19NO2/c1-3-10-16-13-6-4-12(5-7-13)8-9-14-11(2)15/h4-7H,3,8-10H2,1-2H3,(H,14,15)","ZHYSODFXVXZBRQ-UHFFFAOYSA-N" +"2347","CCCCOC1=CC=C(CCNC(C)=O)C=C1","[R1]CC(=O)NCCC1=CC=C(C=C1)OCCCC[R2]","235.327","235.157228912","2.72","17","1","2","1","7","38.33","C14H21NO2","InChI=1S/C14H21NO2/c1-3-4-11-17-14-7-5-13(6-8-14)9-10-15-12(2)16/h5-8H,3-4,9-11H2,1-2H3,(H,15,16)","YQOLZPLDDIIFIO-UHFFFAOYSA-N" +"2348","CCCCCOC1=CC=C(CCNC(C)=O)C=C1","[R1]CC(=O)NCCC1=CC=C(C=C1)OCCCCC[R2]","249.354","249.172878976","3.26","18","1","2","1","8","38.33","C15H23NO2","InChI=1S/C15H23NO2/c1-3-4-5-12-18-15-8-6-14(7-9-15)10-11-16-13(2)17/h6-9H,3-5,10-12H2,1-2H3,(H,16,17)","KDTFTJPQZBQXGA-UHFFFAOYSA-N" +"2349","C#CCNC(=O)COCCOCCOC1=CC=C(CCNC(C)=O)C=C1","[R1]CC(=O)NCCC1=CC=C(C=C1)OCCOCCOCC(=O)NCC#C[R2]","362.426","362.184171932","0.63","26","1","5","2","13","85.89","C19H26N2O5","InChI=1S/C19H26N2O5/c1-3-9-21-19(23)15-25-12-11-24-13-14-26-18-6-4-17(5-7-18)8-10-20-16(2)22/h1,4-7H,8-15H2,2H3,(H,20,22)(H,21,23)","DDLAOMBWXXKHBB-UHFFFAOYSA-N" +"2350","CCCOCCN","[R1]NCCOCCC[R2]","103.165","103.099714036","0.03","7","0","2","1","4","35.25","C5H13NO","InChI=1S/C5H13NO/c1-2-4-7-5-3-6/h2-6H2,1H3","HMWXCSCBUXKXSA-UHFFFAOYSA-N" +"2351","CCCOCCOCCOCCN","[R1]NCCOCCOCCOCCC[R2]","191.271","191.152143532","-0.26","13","0","4","1","10","53.71","C9H21NO3","InChI=1S/C9H21NO3/c1-2-4-11-6-8-13-9-7-12-5-3-10/h2-10H2,1H3","VHRPKJAHLQUWEM-UHFFFAOYSA-N" +"2352","CCCCCC(=O)NCCC","[R1]CCCCCC(=O)NCCC[R2]","157.257","157.146664228","2.35","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-6-7-9(11)10-8-4-2/h3-8H2,1-2H3,(H,10,11)","LSDWZRKMESDKBM-UHFFFAOYSA-N" +"2353","CC1=NN(CC(=O)NCCO)C(C)=C1/N=N/C1=CC=C(CN)C=C1","[R1]NCC1=CC=C(C=C1)/N=N/C2=C(N(N=C2C)CC(=O)NCCO[R2])C","330.392","330.180423944","0.43","24","2","7","3","7","117.89","C16H22N6O2","InChI=1S/C16H22N6O2/c1-11-16(20-19-14-5-3-13(9-17)4-6-14)12(2)22(21-11)10-15(24)18-7-8-23/h3-6,23H,7-10,17H2,1-2H3,(H,18,24)/b20-19+","XSGYRRUFQROXQP-FMQUCBEESA-N" +"2354","CC1=NN(CC=O)C(C)=C1/N=N/C1=CC=C(CNC(=O)CCC(N)=O)C=C1","[R1]C(=O)CN1C(=C(C(=N1)C)/N=N/C2=CC=C(C=C2)CNC(=O)CCC(=O)N[R2])C","370.413","370.175338564","0.33","27","2","7","2","9","131.8","C18H22N6O3","InChI=1S/C18H22N6O3/c1-12-18(13(2)24(23-12)9-10-25)22-21-15-5-3-14(4-6-15)11-20-17(27)8-7-16(19)26/h3-6,10H,7-9,11H2,1-2H3,(H2,19,26)(H,20,27)/b22-21+","OIBDDTWSXOBYNS-QURGRASLSA-N" +"2355","O=CN1CCNCC1","[R1]C(=O)N1CCN(CC1)[R2]","114.148","114.07931294","-0.37","8","1","2","1","1","32.34","C5H10N2O","InChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2","MSSDTZLYNMFTKN-UHFFFAOYSA-N" +"2356","O=CNCCCC(=O)N1CCNCC1","[R1]C(=O)NCCCC(=O)N1CCN(CC1)[R2]","199.254","199.132076784","-0.72","14","1","3","2","5","61.44","C9H17N3O2","InChI=1S/C9H17N3O2/c13-8-11-3-1-2-9(14)12-6-4-10-5-7-12/h8,10H,1-7H2,(H,11,13)","KJISHLSVKVKLCH-UHFFFAOYSA-N" +"2357","O=CNCCCCCC(=O)N1CCNCC1","[R1]C(=O)NCCCCCC(=O)N1CCN(CC1)[R2]","227.308","227.163376912","-0.01","16","1","3","2","7","61.44","C11H21N3O2","InChI=1S/C11H21N3O2/c15-10-13-5-3-1-2-4-11(16)14-8-6-12-7-9-14/h10,12H,1-9H2,(H,13,15)","DVXKNACNRWAFRO-UHFFFAOYSA-N" +"2358","O=CNCCCCCCCC(=O)N1CCNCC1","[R1]C(=O)NCCCCCCCC(=O)N1CCN(CC1)[R2]","255.362","255.19467704","1.07","18","1","3","2","9","61.44","C13H25N3O2","InChI=1S/C13H25N3O2/c17-12-15-7-5-3-1-2-4-6-13(18)16-10-8-14-9-11-16/h12,14H,1-11H2,(H,15,17)","ZORQDNSKYWZWES-UHFFFAOYSA-N" +"2359","CCOCCOC1=CC=CC(CN2CCCCC2)=C1","[R1]CCOCCOC1=CC=CC(=C1)CN2CCC(CC2)[R2]","263.381","263.18852904","2.79","19","2","3","0","7","21.7","C16H25NO2","InChI=1S/C16H25NO2/c1-2-18-11-12-19-16-8-6-7-15(13-16)14-17-9-4-3-5-10-17/h6-8,13H,2-5,9-12,14H2,1H3","VVLFNOAOMWAQLC-UHFFFAOYSA-N" +"2360","CCOCCOCCOC1=CC=CC(CN2CCCCC2)=C1","[R1]CCOCCOCCOC1=CC=CC(=C1)CN2CCC(CC2)[R2]","307.434","307.214743788","2.65","22","2","4","0","10","30.93","C18H29NO3","InChI=1S/C18H29NO3/c1-2-20-11-12-21-13-14-22-18-8-6-7-17(15-18)16-19-9-4-3-5-10-19/h6-8,15H,2-5,9-14,16H2,1H3","YQHUFEGGOKGOOH-UHFFFAOYSA-N" +"2361","CCCCOC1=CC=CC(CN2CCCCC2)=C1","[R1]CCCCOC1=CC=CC(=C1)CN2CCC(CC2)[R2]","247.382","247.19361442","3.82","18","2","2","0","6","12.47","C16H25NO","InChI=1S/C16H25NO/c1-2-3-12-18-16-9-7-8-15(13-16)14-17-10-5-4-6-11-17/h7-9,13H,2-6,10-12,14H2,1H3","FGSMOTMUVYNSJO-UHFFFAOYSA-N" +"2362","CCCCCCOC1=CC=CC(CN2CCCCC2)=C1","[R1]CCCCCCOC1=CC=CC(=C1)CN2CCC(CC2)[R2]","275.436","275.224914548","2.94","20","2","2","0","8","12.47","C18H29NO","InChI=1S/C18H29NO/c1-2-3-4-8-14-20-18-11-9-10-17(15-18)16-19-12-6-5-7-13-19/h9-11,15H,2-8,12-14,16H2,1H3","LRSHEFKHQJJGGS-UHFFFAOYSA-N" +"2363","CC1=CC=C(C)C=C1","[R1]CC1=CC=C(C=C1)C[R2]","106.168","106.07825032","2.65","8","1","0","0","0","0","C8H10","InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","URLKBWYHVLBVBO-UHFFFAOYSA-N" +"2364","CCOCCOCCN1CCNCC1","[R1]CCOCCOCCN1CCN(CC1)[R2]","202.298","202.168127944","-0.32","14","1","4","1","7","33.73","C10H22N2O2","InChI=1S/C10H22N2O2/c1-2-13-9-10-14-8-7-12-5-3-11-4-6-12/h11H,2-10H2,1H3","SEPSEKNYDJZBFC-UHFFFAOYSA-N" +"2365","CCC","[R1]C[C@@H]([R2])C","44.097","44.062600256","1.84","3","0","0","0","0","0","C3H8","InChI=1S/C3H8/c1-3-2/h3H2,1-2H3","ATUOYWHBWRKTHZ-UHFFFAOYSA-N" +"2366","CC1=CC=CC(C)=C1","[R1]CC1=CC(=CC=C1)C[R2]","106.168","106.07825032","2.65","8","1","0","0","0","0","C8H10","InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3","IVSZLXZYQVIEFR-UHFFFAOYSA-N" +"2367","C[C@H]1CC[C@H](C)CC1","[R1]C[C@H]1CC[C@@H](CC1)C[R2]","112.216","112.125200512","3.75","8","1","0","0","0","0","C8H16","InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8-","QRMPKOFEUHIBNM-ZKCHVHJHSA-N" +"2368","C[C@H]1CC[C@@H](C)CC1","[R1]C[C@H]1CC[C@H](CC1)C[R2]","112.216","112.125200512","3.75","8","1","0","0","0","0","C8H16","InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8+","QRMPKOFEUHIBNM-OCAPTIKFSA-N" +"2369","CC#CC","[R1]CC#CC[R2]","54.092","54.046950192","1.42","4","0","0","0","0","0","C4H6","InChI=1S/C4H6/c1-3-4-2/h1-2H3","XNMQEEKYCVKGBD-UHFFFAOYSA-N" +"2370","CCCOCCO","[R1]OCCOCCC[R2]","104.149","104.083729624","0.29","7","0","2","1","4","29.46","C5H12O2","InChI=1S/C5H12O2/c1-2-4-7-5-3-6/h6H,2-5H2,1H3","YEYKMVJDLWJFOA-UHFFFAOYSA-N" +"2371","C[C@H]1CC[C@H](CO)CC1","[R1]OC[C@H]1CC[C@@H](CC1)C[R2]","128.215","128.120115132","2.16","9","1","1","1","1","20.23","C8H16O","InChI=1S/C8H16O/c1-7-2-4-8(6-9)5-3-7/h7-9H,2-6H2,1H3/t7-,8-","OSINZLLLLCUKJH-ZKCHVHJHSA-N" +"2372","CCCOCCC(=O)NCC","[R1]CCCOCCC(=O)NCC[R2]","159.229","159.125928784","0.59","11","0","2","1","6","38.33","C8H17NO2","InChI=1S/C8H17NO2/c1-3-6-11-7-5-8(10)9-4-2/h3-7H2,1-2H3,(H,9,10)","TWAWCBUVOBQTHH-UHFFFAOYSA-N" +"2373","CCCCCC(=O)NCC","[R1]CCCCCC(=O)NCC[R2]","143.23","143.131014164","1.82","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-5-6-7-8(10)9-4-2/h3-7H2,1-2H3,(H,9,10)","BZWNNMQUYVVGJM-UHFFFAOYSA-N" +"2374","CCCCCCCC(=O)NCC","[R1]CCCCCCCC(=O)NCC[R2]","171.284","171.162314292","2.9","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-5-6-7-8-9-10(12)11-4-2/h3-9H2,1-2H3,(H,11,12)","NUZLFHKAOQSBJG-UHFFFAOYSA-N" +"2375","C#CC=O","[R1]C(=O)C#C[R2]","54.048","54.010564684","0.2","4","0","1","0","0","17.07","C3H2O","InChI=1S/C3H2O/c1-2-3-4/h1,3H","IJNJLGFTSIAHEA-UHFFFAOYSA-N" +"2376","C=CC=O","[R1]C(=O)C=C[R2]","56.064","56.026214748","0.32","4","0","1","0","1","17.07","C3H4O","InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2","HGINCPLSRVDWNT-UHFFFAOYSA-N" +"2377","O=CC1CC1","[R1]C(=O)C1CC1[R2]","70.091","70.041864812","0.18","5","1","1","0","1","17.07","C4H6O","InChI=1S/C4H6O/c5-3-4-1-2-4/h3-4H,1-2H2","JMYVMOUINOAAPA-UHFFFAOYSA-N" +"2378","CCOCCOCCOCCC(=O)NCCCO","[R1]OCCCNC(=O)CCOCCOCCOCC[R2]","263.334","263.1732729","-0.93","18","0","5","2","13","77.02","C12H25NO5","InChI=1S/C12H25NO5/c1-2-16-8-9-18-11-10-17-7-4-12(15)13-5-3-6-14/h14H,2-11H2,1H3,(H,13,15)","ZKYJYZURPORPBS-UHFFFAOYSA-N" +"2379","CCCC(=O)NCCCO","[R1]OCCCNC(=O)CCC[R2]","145.202","145.11027872","0.04","10","0","2","2","5","49.33","C7H15NO2","InChI=1S/C7H15NO2/c1-2-4-7(10)8-5-3-6-9/h9H,2-6H2,1H3,(H,8,10)","BXZXQTXKLQAOEF-UHFFFAOYSA-N" +"2380","CCOCCOCCC(=O)NCCCO","[R1]OCCCNC(=O)CCOCCOCC[R2]","219.281","219.147058152","-0.78","15","0","4","2","10","67.79","C10H21NO4","InChI=1S/C10H21NO4/c1-2-14-8-9-15-7-4-10(13)11-5-3-6-12/h12H,2-9H2,1H3,(H,11,13)","OANDSSFEYNEMKE-UHFFFAOYSA-N" +"2381","CCCCCCCC(=O)NCCCO","[R1]OCCCNC(=O)CCCCCCC[R2]","201.31","201.172878976","2.21","14","0","2","2","9","49.33","C11H23NO2","InChI=1S/C11H23NO2/c1-2-3-4-5-6-8-11(14)12-9-7-10-13/h13H,2-10H2,1H3,(H,12,14)","MJYJHKAVMVYOAZ-UHFFFAOYSA-N" +"2382","CC(=O)NCCCO","[R1]OCCCNC(=O)C[R2]","117.148","117.078978592","-0.79","8","0","2","2","3","49.33","C5H11NO2","InChI=1S/C5H11NO2/c1-5(8)6-3-2-4-7/h7H,2-4H2,1H3,(H,6,8)","LEICDYOVJNQLTN-UHFFFAOYSA-N" +"2383","NCCOCCOCCOCCC(=O)NCCCO","[R1]OCCCNC(=O)CCOCCOCCOCCN[R2]","278.349","278.184171932","-2.24","19","0","6","3","14","103.04","C12H26N2O5","InChI=1S/C12H26N2O5/c13-3-7-18-9-11-19-10-8-17-6-2-12(16)14-4-1-5-15/h15H,1-11,13H2,(H,14,16)","AUGFTRLKMWFBOT-UHFFFAOYSA-N" +"2384","NCCCCC(=O)NCCCO","[R1]OCCCNC(=O)CCCCN[R2]","174.244","174.136827816","-1.08","12","0","3","3","7","75.35","C8H18N2O2","InChI=1S/C8H18N2O2/c9-5-2-1-4-8(12)10-6-3-7-11/h11H,1-7,9H2,(H,10,12)","LOWGEDWNPAIOHE-UHFFFAOYSA-N" +"2385","O=CCCCCCN1C=C(CO)N=N1","[R1]OCC1=CN(N=N1)CCCCCC(=O)[R2]","197.238","197.11642672","-0.72","14","1","5","1","7","68.01","C9H15N3O2","InChI=1S/C9H15N3O2/c13-6-4-2-1-3-5-12-7-9(8-14)10-11-12/h6-7,14H,1-5,8H2","DKVSHQPCLULJQW-UHFFFAOYSA-N" +"2386","CCCCCNC(=O)CO","[R1]OCC(=O)NCCCCC[R2]","145.202","145.11027872","0.68","10","0","2","2","5","49.33","C7H15NO2","InChI=1S/C7H15NO2/c1-2-3-4-5-8-7(10)6-9/h9H,2-6H2,1H3,(H,8,10)","BOELJSPAIXVQPX-UHFFFAOYSA-N" +"2387","CCCCCCCCCCNC(C)=O","CCCCCCCCCCNC(=O)C","199.338","199.19361442","4.04","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-4-5-6-7-8-9-10-11-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","DXFXMYYJKFIEGI-UHFFFAOYSA-N" +"2388","CCCNC(C)=O","[R1]N(CCC[R2])C(=O)C","101.149","101.084063972","0.43","7","0","1","1","2","29.1","C5H11NO","InChI=1S/C5H11NO/c1-3-4-6-5(2)7/h3-4H2,1-2H3,(H,6,7)","IHPHPGLJYCDONF-UHFFFAOYSA-N" +"2389","CCOCCOCCNC(C)=O","[R1]N(CCOCCOCC[R2])C(=O)C","175.228","175.120843404","-0.39","12","0","3","1","7","47.56","C8H17NO3","InChI=1S/C8H17NO3/c1-3-11-6-7-12-5-4-9-8(2)10/h3-7H2,1-2H3,(H,9,10)","XENYNHWLGLZAAS-UHFFFAOYSA-N" +"2390","CCCOCCOCCOCCOCCC","[R1]CCCOCCOCCOCCOCCC[R2]","234.336","234.183109312","1.42","16","0","4","0","13","36.92","C12H26O4","InChI=1S/C12H26O4/c1-3-5-13-7-9-15-11-12-16-10-8-14-6-4-2/h3-12H2,1-2H3","DSPIZZQMSHIZLS-UHFFFAOYSA-N" +"2391","CCCOCCOCCOCCOCCOCCC","[R1]CCCOCCOCCOCCOCCOCCC[R2]","278.389","278.20932406","1.28","19","0","5","0","16","46.15","C14H30O5","InChI=1S/C14H30O5/c1-3-5-15-7-9-17-11-13-19-14-12-18-10-8-16-6-4-2/h3-14H2,1-2H3","POPQOOKGONERGS-UHFFFAOYSA-N" +"2392","CCCOCCOCCOCCOCCOCCOCCC","[R1]CCCOCCOCCOCCOCCOCCOCCC[R2]","322.442","322.235538808","1.13","22","0","6","0","19","55.38","C16H34O6","InChI=1S/C16H34O6/c1-3-5-17-7-9-19-11-13-21-15-16-22-14-12-20-10-8-18-6-4-2/h3-16H2,1-2H3","FYDRXOORGWZION-UHFFFAOYSA-N" +"2393","CCCOCCOCCOCCOCCOCCOCCOCCC","[R1]CCCOCCOCCOCCOCCOCCOCCOCCC[R2]","366.495","366.261753556","0.98","25","0","7","0","22","64.61","C18H38O7","InChI=1S/C18H38O7/c1-3-5-19-7-9-21-11-13-23-15-17-25-18-16-24-14-12-22-10-8-20-6-4-2/h3-18H2,1-2H3","KHQJNEJLVXQVAK-UHFFFAOYSA-N" +"2394","COCCNC(=O)C/C=N/OCC(=O)NCCOCCOC","[R1]COCCOCCNC(=O)CO/N=C/CC(=O)NCCOC[R2]","319.358","319.17433552","-1.34","22","0","7","2","14","107.48","C13H25N3O6","InChI=1S/C13H25N3O6/c1-19-7-5-14-12(17)3-4-16-22-11-13(18)15-6-8-21-10-9-20-2/h4H,3,5-11H2,1-2H3,(H,14,17)(H,15,18)/b16-4+","POWWBPITCNTAQX-AYSLTRBKSA-N" +"2395","CO/N=C/CN","[R1]NC/C=N/OC[R2]","88.11","88.063662876","-0.6","6","0","3","1","2","47.61","C3H8N2O","InChI=1S/C3H8N2O/c1-6-5-3-2-4/h3H,2,4H2,1H3/b5-3+","MZPFDEKDPJUGHH-HWKANZROSA-N" +"2396","CC(=O)NCCNCC=O","[R1]CC(=O)NCCNCC(=O)[R2]","144.174","144.089877624","-1.36","10","0","3","2","5","58.2","C6H12N2O2","InChI=1S/C6H12N2O2/c1-6(10)8-3-2-7-4-5-9/h5,7H,2-4H2,1H3,(H,8,10)","JSEFKNGILOORSK-UHFFFAOYSA-N" +"2397","CC(=O)NCCCNCC=O","[R1]CC(=O)NCCCNCC(=O)[R2]","158.201","158.105527688","-1","11","0","3","2","6","58.2","C7H14N2O2","InChI=1S/C7H14N2O2/c1-7(11)9-4-2-3-8-5-6-10/h6,8H,2-5H2,1H3,(H,9,11)","FSQXHXQXZJAHFJ-UHFFFAOYSA-N" +"2398","CC(=O)NCCCCNCC=O","[R1]CC(=O)NCCCCNCC(=O)[R2]","172.228","172.121177752","-0.64","12","0","3","2","7","58.2","C8H16N2O2","InChI=1S/C8H16N2O2/c1-8(12)10-5-3-2-4-9-6-7-11/h7,9H,2-6H2,1H3,(H,10,12)","XBDJRKIIRSIIGL-UHFFFAOYSA-N" +"2399","CC(=O)NCCCCCCNCC=O","[R1]CC(=O)NCCCCCCNCC(=O)[R2]","200.282","200.15247788","0.07","14","0","3","2","9","58.2","C10H20N2O2","InChI=1S/C10H20N2O2/c1-10(14)12-7-5-3-2-4-6-11-8-9-13/h9,11H,2-8H2,1H3,(H,12,14)","ZVMNOFACOXJDCG-UHFFFAOYSA-N" +"2400","CC(=O)NCCOCCNCC=O","[R1]CC(=O)NCCOCCNCC(=O)[R2]","188.227","188.116092372","-1.51","13","0","4","2","8","67.43","C8H16N2O3","InChI=1S/C8H16N2O3/c1-8(12)10-4-7-13-6-3-9-2-5-11/h5,9H,2-4,6-7H2,1H3,(H,10,12)","INLVXBIYIBHXHS-UHFFFAOYSA-N" +"2401","CC(=O)NCCOCCOCCNCC=O","[R1]CC(=O)NCCOCCOCCNCC(=O)[R2]","232.28","232.14230712","-1.65","16","0","5","2","11","76.66","C10H20N2O4","InChI=1S/C10H20N2O4/c1-10(14)12-4-7-16-9-8-15-6-3-11-2-5-13/h5,11H,2-4,6-9H2,1H3,(H,12,14)","JPFGNKQAXBBBLI-UHFFFAOYSA-N" +"2402","CC(=O)NCCOCCOCCOCCNCC=O","[R1]CC(=O)NCCOCCOCCOCCNCC(=O)[R2]","276.333","276.168521868","-1.8","19","0","6","2","14","85.89","C12H24N2O5","InChI=1S/C12H24N2O5/c1-12(16)14-4-7-18-9-11-19-10-8-17-6-3-13-2-5-15/h5,13H,2-4,6-11H2,1H3,(H,14,16)","XWLXBKPYPMXFIE-UHFFFAOYSA-N" +"2403","CC(=O)NCCOCCOCCOCCOCCNCC=O","[R1]CC(=O)NCCOCCOCCOCCOCCNCC(=O)[R2]","320.386","320.194736616","-1.95","22","0","7","2","17","95.12","C14H28N2O6","InChI=1S/C14H28N2O6/c1-14(18)16-4-7-20-9-11-22-13-12-21-10-8-19-6-3-15-2-5-17/h5,15H,2-4,6-13H2,1H3,(H,16,18)","LBAMACREIZCWSM-UHFFFAOYSA-N" +"2404","CC(=O)NCCOCCOCCNC(=O)CO","[R1]CC(=O)NCCOCCOCCNC(=O)CO[R2]","248.279","248.13722174","-2.09","17","0","5","3","10","96.89","C10H20N2O5","InChI=1S/C10H20N2O5/c1-9(14)11-2-4-16-6-7-17-5-3-12-10(15)8-13/h13H,2-8H2,1H3,(H,11,14)(H,12,15)","HKLIZKDEFQVCMP-UHFFFAOYSA-N" +"2405","O=CCNCC=O","[R1]C(=O)CNCC(=O)[R2]","101.105","101.047678464","-1.14","7","0","3","1","4","46.17","C4H7NO2","InChI=1S/C4H7NO2/c6-3-1-5-2-4-7/h3-5H,1-2H2","GTTKBWOPWPYBST-UHFFFAOYSA-N" +"2406","O=CCCNCC=O","[R1]C(=O)CCNCC(=O)[R2]","115.132","115.063328528","-1.24","8","0","3","1","5","46.17","C5H9NO2","InChI=1S/C5H9NO2/c7-4-1-2-6-3-5-8/h4-6H,1-3H2","HZZVLDSDQJERQJ-UHFFFAOYSA-N" +"2407","O=CCCCNCC=O","[R1]C(=O)CCCNCC(=O)[R2]","129.159","129.078978592","-0.88","9","0","3","1","6","46.17","C6H11NO2","InChI=1S/C6H11NO2/c8-5-2-1-3-7-4-6-9/h5-7H,1-4H2","DDGNFLMUUMRQQX-UHFFFAOYSA-N" +"2408","O=CCCCCNCC=O","[R1]C(=O)CCCCNCC(=O)[R2]","143.186","143.094628656","-0.53","10","0","3","1","7","46.17","C7H13NO2","InChI=1S/C7H13NO2/c9-6-3-1-2-4-8-5-7-10/h6-8H,1-5H2","IYKJUCGEOVYZFK-UHFFFAOYSA-N" +"2409","O=CCCCCCNCC=O","[R1]C(=O)CCCCCNCC(=O)[R2]","157.213","157.11027872","-0.17","11","0","3","1","8","46.17","C8H15NO2","InChI=1S/C8H15NO2/c10-7-4-2-1-3-5-9-6-8-11/h7-9H,1-6H2","GZOPGGHQXWPKFX-UHFFFAOYSA-N" +"2410","O=CCCCCCCNCC=O","[R1]C(=O)CCCCCCNCC(=O)[R2]","171.24","171.125928784","0.37","12","0","3","1","9","46.17","C9H17NO2","InChI=1S/C9H17NO2/c11-8-5-3-1-2-4-6-10-7-9-12/h8-10H,1-7H2","FCWDRRINYYNHTL-UHFFFAOYSA-N" +"2411","O=CCCCCCCCNCC=O","[R1]C(=O)CCCCCCCNCC(=O)[R2]","185.267","185.141578848","0.91","13","0","3","1","10","46.17","C10H19NO2","InChI=1S/C10H19NO2/c12-9-6-4-2-1-3-5-7-11-8-10-13/h9-11H,1-8H2","AQLBMKDUHQOICH-UHFFFAOYSA-N" +"2412","O=CCCCCCCCCNCC=O","[R1]C(=O)CCCCCCCCNCC(=O)[R2]","199.294","199.157228912","1.46","14","0","3","1","11","46.17","C11H21NO2","InChI=1S/C11H21NO2/c13-10-7-5-3-1-2-4-6-8-12-9-11-14/h10-12H,1-9H2","OOVRTACWELHCMM-UHFFFAOYSA-N" +"2413","O=CCCCCCCCCCNCC=O","[R1]C(=O)CCCCCCCCCNCC(=O)[R2]","213.321","213.172878976","2","15","0","3","1","12","46.17","C12H23NO2","InChI=1S/C12H23NO2/c14-11-8-6-4-2-1-3-5-7-9-13-10-12-15/h11-13H,1-10H2","YENDJQAZIMXKCR-UHFFFAOYSA-N" +"2414","O=CCCCCCCCCCCNCC=O","[R1]C(=O)CCCCCCCCCCNCC(=O)[R2]","227.348","227.18852904","2.54","16","0","3","1","13","46.17","C13H25NO2","InChI=1S/C13H25NO2/c15-12-9-7-5-3-1-2-4-6-8-10-14-11-13-16/h12-14H,1-11H2","BYRDMWRHPIDNIG-UHFFFAOYSA-N" +"2415","O=CCCCCCCCCCCCNCC=O","[R1]C(=O)CCCCCCCCCCCNCC(=O)[R2]","241.375","241.204179104","3.08","17","0","3","1","14","46.17","C14H27NO2","InChI=1S/C14H27NO2/c16-13-10-8-6-4-2-1-3-5-7-9-11-15-12-14-17/h13-15H,1-12H2","BCXRGEUXWCMIBH-UHFFFAOYSA-N" +"2416","O=CCCCCCCCCCCCCNCC=O","[R1]C(=O)CCCCCCCCCCCCNCC(=O)[R2]","255.402","255.219829168","3.62","18","0","3","1","15","46.17","C15H29NO2","InChI=1S/C15H29NO2/c17-14-11-9-7-5-3-1-2-4-6-8-10-12-16-13-15-18/h14-16H,1-13H2","BYTPBGORTSWBTR-UHFFFAOYSA-N" +"2417","CC1=CN(CCOCCOCCOCCNC(=O)CO)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCNC(=O)CO[R2]","316.358","316.174669868","-1.76","22","1","8","2","13","107.73","C13H24N4O5","InChI=1S/C13H24N4O5/c1-12-10-17(16-15-12)3-5-21-7-9-22-8-6-20-4-2-14-13(19)11-18/h10,18H,2-9,11H2,1H3,(H,14,19)","KGKSHXSGSDNJEZ-UHFFFAOYSA-N" +"2418","O=CCCCCC1=CN(CCOCCOCCOCCNC(=O)CO)N=N1","[R1]C(=O)CCCCC1=CN(N=N1)CCOCCOCCOCCNC(=O)CO[R2]","386.449","386.21653468","-1.72","27","1","9","2","18","124.8","C17H30N4O6","InChI=1S/C17H30N4O6/c22-7-3-1-2-4-16-14-21(20-19-16)6-9-26-11-13-27-12-10-25-8-5-18-17(24)15-23/h7,14,23H,1-6,8-13,15H2,(H,18,24)","GKPXBVSSFSHTCV-UHFFFAOYSA-N" +"2419","CC(=O)NCCOCCOCCOCCN1C=C(CO)N=N1","[R1]CC(=O)NCCOCCOCCOCCN1C=C(N=N1)CO[R2]","316.358","316.174669868","-2.36","22","1","8","2","13","107.73","C13H24N4O5","InChI=1S/C13H24N4O5/c1-12(19)14-2-4-20-6-8-22-9-7-21-5-3-17-10-13(11-18)15-16-17/h10,18H,2-9,11H2,1H3,(H,14,19)","JSLRGDIVQICXOB-UHFFFAOYSA-N" +"2420","CCCCCOCCCCCOCCCCCC=O","[R1]C(=O)CCCCCOCCCCCOCCCCC[R2]","272.429","272.235144884","3.3","19","0","3","0","16","35.53","C16H32O3","InChI=1S/C16H32O3/c1-2-3-8-13-18-15-10-6-11-16-19-14-9-5-4-7-12-17/h12H,2-11,13-16H2,1H3","GQIFADRETCZLFS-UHFFFAOYSA-N" +"2421","O=CCN1CCNCC1","[R1]C(=O)CN1CCN(CC1)[R2]","128.175","128.094963004","-0.86","9","1","3","1","2","32.34","C6H12N2O","InChI=1S/C6H12N2O/c9-6-5-8-3-1-7-2-4-8/h6-7H,1-5H2","GVFJYCZQRILOMX-UHFFFAOYSA-N" +"2422","O=CCN1CCCCC1","[R1]C(=O)CN1CCC(CC1)[R2]","127.187","127.099714036","0.64","9","1","2","0","2","20.31","C7H13NO","InChI=1S/C7H13NO/c9-7-6-8-4-2-1-3-5-8/h7H,1-6H2","ZMQKVTSIRCJPOE-UHFFFAOYSA-N" +"2423","CCCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCCC[R2]","233.308","233.162708216","0.95","16","0","4","1","13","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-2-3-5-14-7-9-16-10-8-15-6-4-12-11-13/h11H,2-10H2,1H3,(H,12,13)","URYJYKDYYHXLIQ-UHFFFAOYSA-N" +"2424","CCCCOCCCCCOCCCCCCNC=O","[R1]C(=O)NCCCCCCOCCCCCOCCCC[R2]","287.444","287.246043916","3.6","20","0","3","1","17","47.56","C16H33NO3","InChI=1S/C16H33NO3/c1-2-3-12-19-14-9-6-10-15-20-13-8-5-4-7-11-17-16-18/h16H,2-15H2,1H3,(H,17,18)","FXHTVHGSYQJZMP-UHFFFAOYSA-N" +"2425","CCCCOCCCCOCCCCC(=O)NC","[R1]CNC(=O)CCCCOCCCCOCCCC[R2]","259.39","259.214743788","1.86","18","0","3","1","13","47.56","C14H29NO3","InChI=1S/C14H29NO3/c1-3-4-10-17-12-7-8-13-18-11-6-5-9-14(16)15-2/h3-13H2,1-2H3,(H,15,16)","HIQRBJKWSDRMAT-UHFFFAOYSA-N" +"2426","CCOCCOCCOCCCCC(=O)NC","[R1]CNC(=O)CCCCOCCOCCOCC[R2]","247.335","247.17835828","0.11","17","0","4","1","12","56.79","C12H25NO4","InChI=1S/C12H25NO4/c1-3-15-8-9-17-11-10-16-7-5-4-6-12(14)13-2/h3-11H2,1-2H3,(H,13,14)","FRTLDICDPVNTKU-UHFFFAOYSA-N" +"2427","CCNC(=O)COC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCC(=O)NCC[R2]","207.273","207.125928784","2.4","15","1","2","1","5","38.33","C12H17NO2","InChI=1S/C12H17NO2/c1-3-10-5-7-11(8-6-10)15-9-12(14)13-4-2/h5-8H,3-4,9H2,1-2H3,(H,13,14)","RQOHJCMOXBDSST-UHFFFAOYSA-N" +"2428","CCNC(=O)CCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCC(=O)NCC[R2]","235.327","235.157228912","2.66","17","1","2","1","7","38.33","C14H21NO2","InChI=1S/C14H21NO2/c1-3-12-7-9-13(10-8-12)17-11-5-6-14(16)15-4-2/h7-10H,3-6,11H2,1-2H3,(H,15,16)","ZDGXRZOZOHDGCK-UHFFFAOYSA-N" +"2429","CCNC(=O)CCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)NCC[R2]","249.354","249.172878976","3.02","18","1","2","1","8","38.33","C15H23NO2","InChI=1S/C15H23NO2/c1-3-13-8-10-14(11-9-13)18-12-6-5-7-15(17)16-4-2/h8-11H,3-7,12H2,1-2H3,(H,16,17)","CYLOPVRXLDTRSX-UHFFFAOYSA-N" +"2430","CCNC(=O)CCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCC(=O)NCC[R2]","263.381","263.18852904","3.38","19","1","2","1","9","38.33","C16H25NO2","InChI=1S/C16H25NO2/c1-3-14-9-11-15(12-10-14)19-13-7-5-6-8-16(18)17-4-2/h9-12H,3-8,13H2,1-2H3,(H,17,18)","NPTDHICLFUMWIV-UHFFFAOYSA-N" +"2431","CCNC(=O)CCCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCCC(=O)NCC[R2]","277.408","277.204179104","3.92","20","1","2","1","10","38.33","C17H27NO2","InChI=1S/C17H27NO2/c1-3-15-10-12-16(13-11-15)20-14-8-6-5-7-9-17(19)18-4-2/h10-13H,3-9,14H2,1-2H3,(H,18,19)","YZMWPHALANRYPE-UHFFFAOYSA-N" +"2432","CCCNC(=O)COC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCC(=O)NCCC[R2]","221.3","221.141578848","2.93","16","1","2","1","6","38.33","C13H19NO2","InChI=1S/C13H19NO2/c1-3-9-14-13(15)10-16-12-7-5-11(4-2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)","ROUOMULPPZVFOR-UHFFFAOYSA-N" +"2433","CCCNC(=O)CCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCC(=O)NCCC[R2]","249.354","249.172878976","3.19","18","1","2","1","8","38.33","C15H23NO2","InChI=1S/C15H23NO2/c1-3-11-16-15(17)6-5-12-18-14-9-7-13(4-2)8-10-14/h7-10H,3-6,11-12H2,1-2H3,(H,16,17)","NMNBUTIKUWMWTO-UHFFFAOYSA-N" +"2434","CCCNC(=O)CCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)NCCC[R2]","263.381","263.18852904","3.55","19","1","2","1","9","38.33","C16H25NO2","InChI=1S/C16H25NO2/c1-3-12-17-16(18)7-5-6-13-19-15-10-8-14(4-2)9-11-15/h8-11H,3-7,12-13H2,1-2H3,(H,17,18)","VDEJBNLREHZPIP-UHFFFAOYSA-N" +"2435","CCCNC(=O)CCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCC(=O)NCCC[R2]","277.408","277.204179104","3.9","20","1","2","1","10","38.33","C17H27NO2","InChI=1S/C17H27NO2/c1-3-13-18-17(19)8-6-5-7-14-20-16-11-9-15(4-2)10-12-16/h9-12H,3-8,13-14H2,1-2H3,(H,18,19)","FUUQTCLRQOSPNI-UHFFFAOYSA-N" +"2436","CCCNC(=O)CCCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCCC(=O)NCCC[R2]","291.435","291.219829168","4.45","21","1","2","1","11","38.33","C18H29NO2","InChI=1S/C18H29NO2/c1-3-14-19-18(20)9-7-5-6-8-15-21-17-12-10-16(4-2)11-13-17/h10-13H,3-9,14-15H2,1-2H3,(H,19,20)","IEJCCPBMSFFTBL-UHFFFAOYSA-N" +"2437","CCCCNC(=O)COC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCC(=O)NCCCC[R2]","235.327","235.157228912","3.29","17","1","2","1","7","38.33","C14H21NO2","InChI=1S/C14H21NO2/c1-3-5-10-15-14(16)11-17-13-8-6-12(4-2)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,15,16)","LHCUTYBCXIWEPQ-UHFFFAOYSA-N" +"2438","CCCCNC(=O)CCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCC(=O)NCCCC[R2]","263.381","263.18852904","3.55","19","1","2","1","9","38.33","C16H25NO2","InChI=1S/C16H25NO2/c1-3-5-12-17-16(18)7-6-13-19-15-10-8-14(4-2)9-11-15/h8-11H,3-7,12-13H2,1-2H3,(H,17,18)","XSHFNCQAEIEZPG-UHFFFAOYSA-N" +"2439","CCCCNC(=O)CCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)NCCCC[R2]","277.408","277.204179104","3.9","20","1","2","1","10","38.33","C17H27NO2","InChI=1S/C17H27NO2/c1-3-5-13-18-17(19)8-6-7-14-20-16-11-9-15(4-2)10-12-16/h9-12H,3-8,13-14H2,1-2H3,(H,18,19)","BNAMWEGQTOVNMV-UHFFFAOYSA-N" +"2440","CCCCNC(=O)CCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCC(=O)NCCCC[R2]","291.435","291.219829168","4.26","21","1","2","1","11","38.33","C18H29NO2","InChI=1S/C18H29NO2/c1-3-5-14-19-18(20)9-7-6-8-15-21-17-12-10-16(4-2)11-13-17/h10-13H,3-9,14-15H2,1-2H3,(H,19,20)","QFLUAKKURCIBAC-UHFFFAOYSA-N" +"2441","CCCCNC(=O)CCCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCCC(=O)NCCCC[R2]","305.462","305.235479232","4.8","22","1","2","1","12","38.33","C19H31NO2","InChI=1S/C19H31NO2/c1-3-5-15-20-19(21)10-8-6-7-9-16-22-18-13-11-17(4-2)12-14-18/h11-14H,3-10,15-16H2,1-2H3,(H,20,21)","SWGQANZAJMOYKU-UHFFFAOYSA-N" +"2442","CCCCCNC(=O)COC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCC(=O)NCCCCC[R2]","249.354","249.172878976","3.83","18","1","2","1","8","38.33","C15H23NO2","InChI=1S/C15H23NO2/c1-3-5-6-11-16-15(17)12-18-14-9-7-13(4-2)8-10-14/h7-10H,3-6,11-12H2,1-2H3,(H,16,17)","FAXRYDUKVDCQBN-UHFFFAOYSA-N" +"2443","CCCCCNC(=O)CCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCC(=O)NCCCCC[R2]","277.408","277.204179104","4.09","20","1","2","1","10","38.33","C17H27NO2","InChI=1S/C17H27NO2/c1-3-5-6-13-18-17(19)8-7-14-20-16-11-9-15(4-2)10-12-16/h9-12H,3-8,13-14H2,1-2H3,(H,18,19)","VPDIZMSPRNEHSK-UHFFFAOYSA-N" +"2444","CCCCCNC(=O)CCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)NCCCCC[R2]","291.435","291.219829168","4.45","21","1","2","1","11","38.33","C18H29NO2","InChI=1S/C18H29NO2/c1-3-5-7-14-19-18(20)9-6-8-15-21-17-12-10-16(4-2)11-13-17/h10-13H,3-9,14-15H2,1-2H3,(H,19,20)","KOLDWUOXTOIYTE-UHFFFAOYSA-N" +"2445","CCCCCNC(=O)CCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCC(=O)NCCCCC[R2]","305.462","305.235479232","4.8","22","1","2","1","12","38.33","C19H31NO2","InChI=1S/C19H31NO2/c1-3-5-8-15-20-19(21)10-7-6-9-16-22-18-13-11-17(4-2)12-14-18/h11-14H,3-10,15-16H2,1-2H3,(H,20,21)","HDPXAWFQLLVWPQ-UHFFFAOYSA-N" +"2446","CCCCCNC(=O)CCCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCCC(=O)NCCCCC[R2]","319.489","319.251129296","5.34","23","1","2","1","13","38.33","C20H33NO2","InChI=1S/C20H33NO2/c1-3-5-9-16-21-20(22)11-8-6-7-10-17-23-19-14-12-18(4-2)13-15-19/h12-15H,3-11,16-17H2,1-2H3,(H,21,22)","XRJQMWHVEIKQHO-UHFFFAOYSA-N" +"2447","CCCCCCNC(=O)COC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCC(=O)NCCCCCC[R2]","263.381","263.18852904","4.37","19","1","2","1","9","38.33","C16H25NO2","InChI=1S/C16H25NO2/c1-3-5-6-7-12-17-16(18)13-19-15-10-8-14(4-2)9-11-15/h8-11H,3-7,12-13H2,1-2H3,(H,17,18)","SPZYUVUYFCYGDV-UHFFFAOYSA-N" +"2448","CCCCCCNC(=O)CCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCC(=O)NCCCCCC[R2]","291.435","291.219829168","4.63","21","1","2","1","11","38.33","C18H29NO2","InChI=1S/C18H29NO2/c1-3-5-6-7-14-19-18(20)9-8-15-21-17-12-10-16(4-2)11-13-17/h10-13H,3-9,14-15H2,1-2H3,(H,19,20)","FPMQCEATOQBMJX-UHFFFAOYSA-N" +"2449","CCCCCCNC(=O)CCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)NCCCCCC[R2]","305.462","305.235479232","4.99","22","1","2","1","12","38.33","C19H31NO2","InChI=1S/C19H31NO2/c1-3-5-6-8-15-20-19(21)10-7-9-16-22-18-13-11-17(4-2)12-14-18/h11-14H,3-10,15-16H2,1-2H3,(H,20,21)","DWOKTOABSOKEIJ-UHFFFAOYSA-N" +"2450","CCCCCCNC(=O)CCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCC(=O)NCCCCCC[R2]","319.489","319.251129296","5.34","23","1","2","1","13","38.33","C20H33NO2","InChI=1S/C20H33NO2/c1-3-5-6-9-16-21-20(22)11-8-7-10-17-23-19-14-12-18(4-2)13-15-19/h12-15H,3-11,16-17H2,1-2H3,(H,21,22)","WAHMTVPWKFOVHU-UHFFFAOYSA-N" +"2451","CCCCCCNC(=O)CCCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCCC(=O)NCCCCCC[R2]","333.516","333.26677936","5.89","24","1","2","1","14","38.33","C21H35NO2","InChI=1S/C21H35NO2/c1-3-5-6-10-17-22-21(23)12-9-7-8-11-18-24-20-15-13-19(4-2)14-16-20/h13-16H,3-12,17-18H2,1-2H3,(H,22,23)","AFCCVLYRMCERRK-UHFFFAOYSA-N" +"2452","CCC1=CC=C(OCCCCC(=O)N2CCNCC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCN(CC2)[R2]","290.407","290.199428072","2.18","21","2","3","1","7","41.57","C17H26N2O2","InChI=1S/C17H26N2O2/c1-2-15-6-8-16(9-7-15)21-14-4-3-5-17(20)19-12-10-18-11-13-19/h6-9,18H,2-5,10-14H2,1H3","KAALETNYRFSUEP-UHFFFAOYSA-N" +"2453","CCC1=CC=C(OCCCCC(=O)N2CCC(N3CCNCC3)CC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCC(CC2)N3CCN(CC3)[R2]","373.541","373.27292736","2.77","27","3","4","1","8","44.81","C22H35N3O2","InChI=1S/C22H35N3O2/c1-2-19-6-8-21(9-7-19)27-18-4-3-5-22(26)25-14-10-20(11-15-25)24-16-12-23-13-17-24/h6-9,20,23H,2-5,10-18H2,1H3","DSRJRSFOCWJLCJ-UHFFFAOYSA-N" +"2454","CCC1=CC=C(OCCCCC(=O)N2CCC(CN3CCNCC3)CC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCC(CC2)CN3CCN(CC3)[R2]","387.568","387.288577424","2.96","28","3","4","1","9","44.81","C23H37N3O2","InChI=1S/C23H37N3O2/c1-2-20-6-8-22(9-7-20)28-18-4-3-5-23(27)26-14-10-21(11-15-26)19-25-16-12-24-13-17-25/h6-9,21,24H,2-5,10-19H2,1H3","GIAXECWDRGSBLX-UHFFFAOYSA-N" +"2455","CCC1=CC=C(OCCCCC(=O)N2CC(N3CCNCC3)C2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CC(C2)N3CCN(CC3)[R2]","345.487","345.241627232","2.06","25","3","4","1","8","44.81","C20H31N3O2","InChI=1S/C20H31N3O2/c1-2-17-6-8-19(9-7-17)25-14-4-3-5-20(24)23-15-18(16-23)22-12-10-21-11-13-22/h6-9,18,21H,2-5,10-16H2,1H3","PBZGPSXSEGHQLS-UHFFFAOYSA-N" +"2456","CCC1=CC=C(OCCCCC(=O)N2CC(CN3CCNCC3)C2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CC(C2)CN3CCN(CC3)[R2]","359.514","359.257277296","2.25","26","3","4","1","9","44.81","C21H33N3O2","InChI=1S/C21H33N3O2/c1-2-18-6-8-20(9-7-18)26-14-4-3-5-21(25)24-16-19(17-24)15-23-12-10-22-11-13-23/h6-9,19,22H,2-5,10-17H2,1H3","YRRVGILIYAIXES-UHFFFAOYSA-N" +"2457","CCC1=CC=C(OCCCCC(=O)N2CCN(C3CCNCC3)CC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCN(CC2)C3CCN(CC3)[R2]","373.541","373.27292736","2.77","27","3","4","1","8","44.81","C22H35N3O2","InChI=1S/C22H35N3O2/c1-2-19-6-8-21(9-7-19)27-18-4-3-5-22(26)25-16-14-24(15-17-25)20-10-12-23-13-11-20/h6-9,20,23H,2-5,10-18H2,1H3","PRQDRUHODDDBFY-UHFFFAOYSA-N" +"2458","CCC1=CC=C(OCCCCC(=O)N2CCN(CC3CCNCC3)CC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCN(CC2)CC3CCN(CC3)[R2]","387.568","387.288577424","2.96","28","3","4","1","9","44.81","C23H37N3O2","InChI=1S/C23H37N3O2/c1-2-20-6-8-22(9-7-20)28-18-4-3-5-23(27)26-16-14-25(15-17-26)19-21-10-12-24-13-11-21/h6-9,21,24H,2-5,10-19H2,1H3","UJLAIJMUJITJHY-UHFFFAOYSA-N" +"2459","CCC1=CC=C(OCCCCC(=O)N2CCN(C3CNC3)CC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCN(CC2)C3CN(C3)[R2]","345.487","345.241627232","2.06","25","3","4","1","8","44.81","C20H31N3O2","InChI=1S/C20H31N3O2/c1-2-17-6-8-19(9-7-17)25-14-4-3-5-20(24)23-12-10-22(11-13-23)18-15-21-16-18/h6-9,18,21H,2-5,10-16H2,1H3","QBOGHPSMMKSVHH-UHFFFAOYSA-N" +"2460","CCC1=CC=C(OCCCCC(=O)N2CCN(CC3CNC3)CC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCN(CC2)CC3CN(C3)[R2]","359.514","359.257277296","2.25","26","3","4","1","9","44.81","C21H33N3O2","InChI=1S/C21H33N3O2/c1-2-18-6-8-20(9-7-18)26-14-4-3-5-21(25)24-12-10-23(11-13-24)17-19-15-22-16-19/h6-9,19,22H,2-5,10-17H2,1H3","WOHFPKKORLBZDR-UHFFFAOYSA-N" +"2461","CCC1=CC=C(OCCCCC(=O)NCCCCCCN)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)NCCCCCCN[R2]","320.477","320.246378264","3.14","23","1","3","2","13","64.35","C19H32N2O2","InChI=1S/C19H32N2O2/c1-2-17-10-12-18(13-11-17)23-16-8-5-9-19(22)21-15-7-4-3-6-14-20/h10-13H,2-9,14-16,20H2,1H3,(H,21,22)","SVCVBVMXHQPYHY-UHFFFAOYSA-N" +"2462","CCOCCOCCOCCOCCOCCOC1=CC=CC(C)=C1","[R1]CC1=CC(=CC=C1)OCCOCCOCCOCCOCCOCC[R2]","356.459","356.219888744","1.89","25","1","6","0","17","55.38","C19H32O6","InChI=1S/C19H32O6/c1-3-20-7-8-21-9-10-22-11-12-23-13-14-24-15-16-25-19-6-4-5-18(2)17-19/h4-6,17H,3,7-16H2,1-2H3","QBWNPPNJOTWLNE-UHFFFAOYSA-N" +"2463","CCCCCCCCCCCCC","[R1]CCCCCCCCCCCCC[R2]","184.367","184.219100896","7.26","13","0","0","0","10","0","C13H28","InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3","IIYFAKIEWZDVMP-UHFFFAOYSA-N" +"2464","CCCCCCCCCCCCCC","[R1]CCCCCCCCCCCCCC[R2]","198.394","198.23475096","7.8","14","0","0","0","11","0","C14H30","InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","BGHCVCJVXZWKCC-UHFFFAOYSA-N" +"2465","CCCCCCCCCCCCCCC","[R1]CCCCCCCCCCCCCCC[R2]","212.421","212.250401024","8.34","15","0","0","0","12","0","C15H32","InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3","YCOZIPAWZNQLMR-UHFFFAOYSA-N" +"2466","CCCCN1CCN(C)CC1","[R1]CCCCN1CCN(CC1)C[R2]","156.273","156.16264864","1.33","11","1","2","0","3","6.48","C9H20N2","InChI=1S/C9H20N2/c1-3-4-5-11-8-6-10(2)7-9-11/h3-9H2,1-2H3","PKDQMOKKIZEPQO-UHFFFAOYSA-N" +"2467","CCCCCN1CCN(C)CC1","[R1]CCCCCN1CCN(CC1)C[R2]","170.3","170.178298704","1.87","12","1","2","0","4","6.48","C10H22N2","InChI=1S/C10H22N2/c1-3-4-5-6-12-9-7-11(2)8-10-12/h3-10H2,1-2H3","LRDLXMIUTUKOGZ-UHFFFAOYSA-N" +"2468","CCCCCCN1CCN(C)CC1","[R1]CCCCCCN1CCN(CC1)C[R2]","184.327","184.193948768","2.41","13","1","2","0","5","6.48","C11H24N2","InChI=1S/C11H24N2/c1-3-4-5-6-7-13-10-8-12(2)9-11-13/h3-11H2,1-2H3","XPLXSIRAGXMQFQ-UHFFFAOYSA-N" +"2469","CCCCCCCCCCCCCO","[R1]CCCCCCCCCCCCCO[R2]","200.366","200.214015516","5.67","14","0","1","1","11","20.23","C13H28O","InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3","XFRVVPUIAFSTFO-UHFFFAOYSA-N" +"2470","CCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCC[R2]","229.28","229.142641468","-0.45","16","1","6","0","10","58.4","C10H19N3O3","InChI=1S/C10H19N3O3/c1-2-14-7-8-16-10-9-15-6-5-13-4-3-11-12-13/h3-4H,2,5-10H2,1H3","CRESOGIXZLWTRJ-UHFFFAOYSA-N" +"2471","O=CC1CCN(C2CCNCC2)CC1","[R1]C(=O)C1CCN(CC1)C2CCN(CC2)[R2]","196.294","196.15756326","0.34","14","2","3","1","2","32.34","C11H20N2O","InChI=1S/C11H20N2O/c14-9-10-3-7-13(8-4-10)11-1-5-12-6-2-11/h9-12H,1-8H2","OPGZQHCSHVOYII-UHFFFAOYSA-N" +"2472","NCCOCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCOCCN[R2]","293.36","293.183837584","-2.02","20","0","7","1","17","89.24","C13H27NO6","InChI=1S/C13H27NO6/c14-2-5-17-7-9-19-11-13-20-12-10-18-8-6-16-4-1-3-15/h3H,1-2,4-14H2","IQNQZITVFHXIIL-UHFFFAOYSA-N" +"2473","CCC(=O)NCCN","[R1]CCC(=O)NCCN[R2]","116.164","116.094963004","-0.93","8","0","2","2","3","55.12","C5H12N2O","InChI=1S/C5H12N2O/c1-2-5(8)7-4-3-6/h2-4,6H2,1H3,(H,7,8)","SUYTZMWLZYCZEF-UHFFFAOYSA-N" +"2474","CCC(=O)NCCCN","[R1]CCC(=O)NCCCN[R2]","130.191","130.110613068","-0.57","9","0","2","2","4","55.12","C6H14N2O","InChI=1S/C6H14N2O/c1-2-6(9)8-5-3-4-7/h2-5,7H2,1H3,(H,8,9)","VWSZFEXMQSJLRA-UHFFFAOYSA-N" +"2475","CCC(=O)NCCCCN","[R1]CCC(=O)NCCCCN[R2]","144.218","144.126263132","-0.22","10","0","2","2","5","55.12","C7H16N2O","InChI=1S/C7H16N2O/c1-2-7(10)9-6-4-3-5-8/h2-6,8H2,1H3,(H,9,10)","RZMQKWFQBLCSSI-UHFFFAOYSA-N" +"2476","CCC(=O)NCCCCCN","[R1]CCC(=O)NCCCCCN[R2]","158.245","158.141913196","0.14","11","0","2","2","6","55.12","C8H18N2O","InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11)","GULFPQVLEMSVST-UHFFFAOYSA-N" +"2477","CCC(=O)NCCCCCCN","[R1]CCC(=O)NCCCCCCN[R2]","172.272","172.15756326","0.5","12","0","2","2","7","55.12","C9H20N2O","InChI=1S/C9H20N2O/c1-2-9(12)11-8-6-4-3-5-7-10/h2-8,10H2,1H3,(H,11,12)","CVCQQJGUCCMIBC-UHFFFAOYSA-N" +"2478","CCC(=O)NCCCCCCCN","[R1]CCC(=O)NCCCCCCCN[R2]","186.299","186.173213324","1.04","13","0","2","2","8","55.12","C10H22N2O","InChI=1S/C10H22N2O/c1-2-10(13)12-9-7-5-3-4-6-8-11/h2-9,11H2,1H3,(H,12,13)","KZBQLBQCFDEWTI-UHFFFAOYSA-N" +"2479","CCC(=O)NCCCCCCCCN","[R1]CCC(=O)NCCCCCCCCN[R2]","200.326","200.188863388","1.58","14","0","2","2","9","55.12","C11H24N2O","InChI=1S/C11H24N2O/c1-2-11(14)13-10-8-6-4-3-5-7-9-12/h2-10,12H2,1H3,(H,13,14)","JJYCVGUZFKNKBT-UHFFFAOYSA-N" +"2480","CCC(=O)NCCOCCN","[R1]CCC(=O)NCCOCCN[R2]","160.217","160.121177752","-1.08","11","0","3","2","6","64.35","C7H16N2O2","InChI=1S/C7H16N2O2/c1-2-7(10)9-4-6-11-5-3-8/h2-6,8H2,1H3,(H,9,10)","RDWHODFOKZFGKQ-UHFFFAOYSA-N" +"2481","CCC(=O)NCCOCCOCCN","[R1]CCC(=O)NCCOCCOCCN[R2]","204.27","204.1473925","-1.22","14","0","4","2","9","73.58","C9H20N2O3","InChI=1S/C9H20N2O3/c1-2-9(12)11-4-6-14-8-7-13-5-3-10/h2-8,10H2,1H3,(H,11,12)","ZVRWFNDVKPQVJB-UHFFFAOYSA-N" +"2482","CCC(=O)NCCOCCOCCOCCN","[R1]CCC(=O)NCCOCCOCCOCCN[R2]","248.323","248.173607248","-1.37","17","0","5","2","12","82.81","C11H24N2O4","InChI=1S/C11H24N2O4/c1-2-11(14)13-4-6-16-8-10-17-9-7-15-5-3-12/h2-10,12H2,1H3,(H,13,14)","UFWYXCHPVXUNMP-UHFFFAOYSA-N" +"2483","CCC(=O)NCCOCCOCCOCCOCCN","[R1]CCC(=O)NCCOCCOCCOCCOCCN[R2]","292.376","292.199821996","-1.52","20","0","6","2","15","92.04","C13H28N2O5","InChI=1S/C13H28N2O5/c1-2-13(16)15-4-6-18-8-10-20-12-11-19-9-7-17-5-3-14/h2-12,14H2,1H3,(H,15,16)","GQIHSABHJLQJTC-UHFFFAOYSA-N" +"2484","CCC(=O)NCCOCCOCCOCCOCCOCCN","[R1]CCC(=O)NCCOCCOCCOCCOCCOCCN[R2]","336.429","336.226036744","-1.67","23","0","7","2","18","101.27","C15H32N2O6","InChI=1S/C15H32N2O6/c1-2-15(18)17-4-6-20-8-10-22-12-14-23-13-11-21-9-7-19-5-3-16/h2-14,16H2,1H3,(H,17,18)","WEGYQKBJKYQYDJ-UHFFFAOYSA-N" +"2485","C#CCN1CCN(C(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)N1CCN(CC1)CC#C[R2]","208.261","208.121177752","-0.98","15","1","3","0","4","40.62","C11H16N2O2","InChI=1S/C11H16N2O2/c1-2-5-12-6-8-13(9-7-12)11(15)4-3-10-14/h1,10H,3-9H2","VFVBRUAGNUWKRW-UHFFFAOYSA-N" +"2486","C#CCN1CCN(CC#CCNC(=O)CC=O)CC1","[R1]C(=O)CC(=O)NCC#CCN1CCN(CC1)CC#C[R2]","261.325","261.147726848","-0.8","19","1","4","1","5","52.65","C14H19N3O2","InChI=1S/C14H19N3O2/c1-2-7-16-9-11-17(12-10-16)8-4-3-6-15-14(19)5-13-18/h1,13H,5-12H2,(H,15,19)","JQHJYIIIIUZKIY-UHFFFAOYSA-N" +"2487","C#CCN1CCN(CC#CCNC(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)NCC#CCN1CCN(CC1)CC#C[R2]","275.352","275.163376912","-1.07","20","1","4","1","6","52.65","C15H21N3O2","InChI=1S/C15H21N3O2/c1-2-8-17-10-12-18(13-11-17)9-4-3-7-16-15(20)6-5-14-19/h1,14H,5-13H2,(H,16,20)","OWYCEXAQJRGJKY-UHFFFAOYSA-N" +"2488","C#CCN1CCN(CC#CCNC(=O)CCCC=O)CC1","[R1]C(=O)CCCC(=O)NCC#CCN1CCN(CC1)CC#C[R2]","289.379","289.179026976","-0.71","21","1","4","1","7","52.65","C16H23N3O2","InChI=1S/C16H23N3O2/c1-2-9-18-11-13-19(14-12-18)10-5-4-8-17-16(21)7-3-6-15-20/h1,15H,3,6-14H2,(H,17,21)","UNRUEYKWHGINNJ-UHFFFAOYSA-N" +"2489","C#CCN1CCN(CC#CCNC(=O)CCCCC=O)CC1","[R1]C(=O)CCCCC(=O)NCC#CCN1CCN(CC1)CC#C[R2]","303.406","303.19467704","-0.35","22","1","4","1","8","52.65","C17H25N3O2","InChI=1S/C17H25N3O2/c1-2-10-19-12-14-20(15-13-19)11-6-5-9-18-17(22)8-4-3-7-16-21/h1,16H,3-4,7-15H2,(H,18,22)","WFERLVYIUYJNAQ-UHFFFAOYSA-N" +"2490","C#CCN1CCN(CC#CCNC(=O)CCCCCCC=O)CC1","[R1]C(=O)CCCCCCC(=O)NCC#CCN1CCN(CC1)CC#C[R2]","331.46","331.225977168","0.73","24","1","4","1","10","52.65","C19H29N3O2","InChI=1S/C19H29N3O2/c1-2-12-21-14-16-22(17-15-21)13-8-7-11-20-19(24)10-6-4-3-5-9-18-23/h1,18H,3-6,9-17H2,(H,20,24)","VCGHNFJOUAVCEX-UHFFFAOYSA-N" +"2491","C#CCN1CCN(CC#CCNC(=O)/C=C/C=O)CC1","[R1]C(=O)/C=C/C(=O)NCC#CCN1CCN(CC1)CC#C[R2]","273.336","273.147726848","-0.73","20","1","4","1","5","52.65","C15H19N3O2","InChI=1S/C15H19N3O2/c1-2-8-17-10-12-18(13-11-17)9-4-3-7-16-15(20)6-5-14-19/h1,5-6,14H,7-13H2,(H,16,20)/b6-5+","BIJSWWIXHAOKSD-AATRIKPKSA-N" +"2492","C#CCN1CCN(C(=O)/C=C/C=O)CC1","[R1]C(=O)/C=C/C(=O)N1CCN(CC1)CC#C[R2]","206.245","206.105527688","-0.65","15","1","3","0","3","40.62","C11H14N2O2","InChI=1S/C11H14N2O2/c1-2-5-12-6-8-13(9-7-12)11(15)4-3-10-14/h1,3-4,10H,5-9H2/b4-3+","OCAYVAOITNUXFT-ONEGZZNKSA-N" +"2493","C#CCN1CCN(CC#CCNC(=O)C2(C=O)CC2)CC1","[R1]C(=O)C1(CC1)C(=O)NCC#CCN2CCN(CC2)CC#C[R2]","287.363","287.163376912","-0.46","21","2","4","1","5","52.65","C16H21N3O2","InChI=1S/C16H21N3O2/c1-2-8-18-10-12-19(13-11-18)9-4-3-7-17-15(21)16(14-20)5-6-16/h1,14H,5-13H2,(H,17,21)","VJHAWAISEAJZBY-UHFFFAOYSA-N" +"2494","C#CCN1CCN(C(=O)C2(C=O)CC2)CC1","[R1]C(=O)C1(CC1)C(=O)N2CCN(CC2)CC#C[R2]","220.272","220.121177752","-0.37","16","2","3","0","3","40.62","C12H16N2O2","InChI=1S/C12H16N2O2/c1-2-5-13-6-8-14(9-7-13)11(16)12(10-15)3-4-12/h1,10H,3-9H2","WKAQBLYDBACMIT-UHFFFAOYSA-N" +"2495","C#CCN1CCN(CC#CCNC(=O)[C@@H]2CCCC[C@@H]2C=O)CC1","[R1]C(=O)[C@H]1CCCC[C@H]1C(=O)NCC#CCN2CCN(CC2)CC#C[R2]","329.444","329.210327104","0.57","24","2","4","1","5","52.65","C19H27N3O2","InChI=1S/C19H27N3O2/c1-2-10-21-12-14-22(15-13-21)11-6-5-9-20-19(24)18-8-4-3-7-17(18)16-23/h1,16-18H,3-4,7-15H2,(H,20,24)/t17-,18-/m1/s1","NFPFLMVYQKXBMB-QZTJIDSGSA-N" +"2496","C#CCN1CCN(C(=O)[C@@H]2CCCC[C@@H]2C=O)CC1","[R1]C(=O)[C@H]1CCCC[C@H]1C(=O)N2CCN(CC2)CC#C[R2]","262.353","262.168127944","0.66","19","2","3","0","3","40.62","C15H22N2O2","InChI=1S/C15H22N2O2/c1-2-7-16-8-10-17(11-9-16)15(19)14-6-4-3-5-13(14)12-18/h1,12-14H,3-11H2/t13-,14-/m1/s1","WGWWYFZSOHEDAN-ZIAGYGMSSA-N" +"2497","C#CCN1CCN(CC#CCNC(=O)[C@H]2CC[C@H](C=O)CC2)CC1","[R1]C(=O)[C@H]1CC[C@@H](CC1)C(=O)NCC#CCN2CCN(CC2)CC#C[R2]","329.444","329.210327104","0.2","24","2","4","1","5","52.65","C19H27N3O2","InChI=1S/C19H27N3O2/c1-2-10-21-12-14-22(15-13-21)11-4-3-9-20-19(24)18-7-5-17(16-23)6-8-18/h1,16-18H,5-15H2,(H,20,24)/t17-,18-","JCZRPGYVLBIGFO-IYARVYRRSA-N" +"2498","C#CCN1CCN(C(=O)[C@H]2CC[C@H](C=O)CC2)CC1","[R1]C(=O)[C@H]1CC[C@@H](CC1)C(=O)N2CCN(CC2)CC#C[R2]","262.353","262.168127944","0.29","19","2","3","0","3","40.62","C15H22N2O2","InChI=1S/C15H22N2O2/c1-2-7-16-8-10-17(11-9-16)15(19)14-5-3-13(12-18)4-6-14/h1,12-14H,3-11H2/t13-,14-","CPMVOCCQCOTNHA-HDJSIYSDSA-N" +"2499","CCOCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCOCC[R2]","166.22","166.099379688","2.11","12","1","2","0","5","18.46","C10H14O2","InChI=1S/C10H14O2/c1-2-11-8-9-12-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3","DIUJNXCPDGGFQD-UHFFFAOYSA-N" +"2500","CCC1=CN(CC=O)N=N1","[R1]C(=O)CN1C=C(N=N1)CC[R2]","139.158","139.074561908","0.15","10","1","4","0","3","47.78","C6H9N3O","InChI=1S/C6H9N3O/c1-2-6-5-9(3-4-10)8-7-6/h4-5H,2-3H2,1H3","GJSFMYRXJSFOBF-UHFFFAOYSA-N" +"2501","CCCC1=CN(CC=O)N=N1","[R1]C(=O)CN1C=C(N=N1)CCC[R2]","153.185","153.090211972","0.51","11","1","4","0","4","47.78","C7H11N3O","InChI=1S/C7H11N3O/c1-2-3-7-6-10(4-5-11)9-8-7/h5-6H,2-4H2,1H3","BKXISGRRTCHYBZ-UHFFFAOYSA-N" +"2502","CCCCC1=CN(CC=O)N=N1","[R1]C(=O)CN1C=C(N=N1)CCCC[R2]","167.212","167.105862036","1.05","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-2-3-4-8-7-11(5-6-12)10-9-8/h6-7H,2-5H2,1H3","IVYMAIZWAGAHJN-UHFFFAOYSA-N" +"2503","CCCCC1=CN(CCCCC=O)N=N1","[R1]C(=O)CCCCN1C=C(N=N1)CCCC[R2]","209.293","209.152812228","1.5","15","1","4","0","8","47.78","C11H19N3O","InChI=1S/C11H19N3O/c1-2-3-7-11-10-14(13-12-11)8-5-4-6-9-15/h9-10H,2-8H2,1H3","RFENIYDTEJUSTM-UHFFFAOYSA-N" +"2504","CCCCC1=CN(CCCCCC=O)N=N1","[R1]C(=O)CCCCCN1C=C(N=N1)CCCC[R2]","223.32","223.168462292","1.86","16","1","4","0","9","47.78","C12H21N3O","InChI=1S/C12H21N3O/c1-2-3-8-12-11-15(14-13-12)9-6-4-5-7-10-16/h10-11H,2-9H2,1H3","STIQVWLKDSVYKT-UHFFFAOYSA-N" +"2505","CCCCCC1=CN(CCCCCC=O)N=N1","[R1]C(=O)CCCCCN1C=C(N=N1)CCCCC[R2]","237.347","237.184112356","2.4","17","1","4","0","10","47.78","C13H23N3O","InChI=1S/C13H23N3O/c1-2-3-6-9-13-12-16(15-14-13)10-7-4-5-8-11-17/h11-12H,2-10H2,1H3","ZWZPMOHAVFFLLH-UHFFFAOYSA-N" +"2506","CCCCCCCCC1=CN(CCCCCC=O)N=N1","[R1]C(=O)CCCCCN1C=C(N=N1)CCCCCCCC[R2]","279.428","279.231062548","4.03","20","1","4","0","13","47.78","C16H29N3O","InChI=1S/C16H29N3O/c1-2-3-4-5-6-9-12-16-15-19(18-17-16)13-10-7-8-11-14-20/h14-15H,2-13H2,1H3","GSHDMHXJBYJXIE-UHFFFAOYSA-N" +"2507","CCOCCOCCOCCOCCOCCN1C=C(CCC=O)N=N1","[R1]C(=O)CCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","373.45","373.221285712","-1.02","26","1","9","0","19","93.93","C17H31N3O6","InChI=1S/C17H31N3O6/c1-2-22-8-9-24-12-13-26-15-14-25-11-10-23-7-5-20-16-17(18-19-20)4-3-6-21/h6,16H,2-5,7-15H2,1H3","ZACQLWDSIYOQRG-UHFFFAOYSA-N" +"2508","CCOCCOCCOCCOCCOCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","387.477","387.236935776","-0.66","27","1","9","0","20","93.93","C18H33N3O6","InChI=1S/C18H33N3O6/c1-2-23-9-10-25-13-14-27-16-15-26-12-11-24-8-6-21-17-18(19-20-21)5-3-4-7-22/h7,17H,2-6,8-16H2,1H3","KKMUAOOQHOSSFL-UHFFFAOYSA-N" +"2509","CCOCCOCCOCCOCCOCCN1C=C(CCCCC=O)N=N1","[R1]C(=O)CCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","401.504","401.25258584","-0.31","28","1","9","0","21","93.93","C19H35N3O6","InChI=1S/C19H35N3O6/c1-2-24-10-11-26-14-15-28-17-16-27-13-12-25-9-7-22-18-19(20-21-22)6-4-3-5-8-23/h8,18H,2-7,9-17H2,1H3","JSILJEBBVWPLBU-UHFFFAOYSA-N" +"2510","CCOCCOCCOCCOCCOCCN1C=C(CCCCCC=O)N=N1","[R1]C(=O)CCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","415.531","415.268235904","0.24","29","1","9","0","22","93.93","C20H37N3O6","InChI=1S/C20H37N3O6/c1-2-25-11-12-27-15-16-29-18-17-28-14-13-26-10-8-23-19-20(21-22-23)7-5-3-4-6-9-24/h9,19H,2-8,10-18H2,1H3","GWPURUQGWZKJMU-UHFFFAOYSA-N" +"2511","CCOCCOCCOCCOCCOCCN1C=C(CCCCCCCCC=O)N=N1","[R1]C(=O)CCCCCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","457.612","457.315186096","1.86","32","1","9","0","25","93.93","C23H43N3O6","InChI=1S/C23H43N3O6/c1-2-28-14-15-30-18-19-32-21-20-31-17-16-29-13-11-26-22-23(24-25-26)10-8-6-4-3-5-7-9-12-27/h12,22H,2-11,13-21H2,1H3","BCYNYJNTIQPRQU-UHFFFAOYSA-N" +"2512","CCOCCOCCN1C=C(CCCCCCCCC=O)N=N1","[R1]C(=O)CCCCCCCCC1=CN(N=N1)CCOCCOCC[R2]","325.453","325.236541852","2.3","23","1","6","0","16","66.24","C17H31N3O3","InChI=1S/C17H31N3O3/c1-2-22-14-15-23-13-11-20-16-17(18-19-20)10-8-6-4-3-5-7-9-12-21/h12,16H,2-11,13-15H2,1H3","ZXKOZDZJHQGVNY-UHFFFAOYSA-N" +"2513","CCOCCOCCOCCN1C=C(CCCCCCCCC=O)N=N1","[R1]C(=O)CCCCCCCCC1=CN(N=N1)CCOCCOCCOCC[R2]","369.506","369.2627566","2.16","26","1","7","0","19","75.47","C19H35N3O4","InChI=1S/C19H35N3O4/c1-2-24-14-15-26-17-16-25-13-11-22-18-19(20-21-22)10-8-6-4-3-5-7-9-12-23/h12,18H,2-11,13-17H2,1H3","AQTHEYXZTRVGHD-UHFFFAOYSA-N" +"2514","CCOCCOCCOCCOCCN1C=C(CCCCCCCCC=O)N=N1","[R1]C(=O)CCCCCCCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","413.559","413.288971348","2.01","29","1","8","0","22","84.7","C21H39N3O5","InChI=1S/C21H39N3O5/c1-2-26-14-15-28-18-19-29-17-16-27-13-11-24-20-21(22-23-24)10-8-6-4-3-5-7-9-12-25/h12,20H,2-11,13-19H2,1H3","ANYQRIWKRHHJPE-UHFFFAOYSA-N" +"2515","CCOCCOCCOCCOCCOCCOCCN1C=C(CCCCCCCCC=O)N=N1","[R1]C(=O)CCCCCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCCOCC[R2]","501.665","501.341400844","1.71","35","1","10","0","28","103.16","C25H47N3O7","InChI=1S/C25H47N3O7/c1-2-30-14-15-32-18-19-34-22-23-35-21-20-33-17-16-31-13-11-28-24-25(26-27-28)10-8-6-4-3-5-7-9-12-29/h12,24H,2-11,13-23H2,1H3","BKVVEMWBGXYRMN-UHFFFAOYSA-N" +"2516","CCOCCOCCOCCOCCOCCOCCOCCN1C=C(CCCCCCCCC=O)N=N1","[R1]C(=O)CCCCCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCCOCCOCC[R2]","545.718","545.367615592","1.57","38","1","11","0","31","112.39","C27H51N3O8","InChI=1S/C27H51N3O8/c1-2-32-14-15-34-18-19-36-22-23-38-25-24-37-21-20-35-17-16-33-13-11-30-26-27(28-29-30)10-8-6-4-3-5-7-9-12-31/h12,26H,2-11,13-25H2,1H3","ZZDHCLPJUJFSLE-UHFFFAOYSA-N" +"2517","CCCCCCC1=CN(CCOCCOCCOCCOCCOCC)N=N1","[R1]CCCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","401.548","401.288971348","2.07","28","1","8","0","21","76.86","C20H39N3O5","InChI=1S/C20H39N3O5/c1-3-5-6-7-8-20-19-23(22-21-20)9-10-25-13-14-27-17-18-28-16-15-26-12-11-24-4-2/h19H,3-18H2,1-2H3","IHXKBMPZPWLWMF-UHFFFAOYSA-N" +"2518","O=CCCCCC=O","[R1]C(=O)CCCCC(=O)[R2]","114.144","114.06807956","-0.19","8","0","2","0","5","34.14","C6H10O2","InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2","UMHJEEQLYBKSAN-UHFFFAOYSA-N" +"2519","O=CCCCCCCCCC=O","[R1]C(=O)CCCCCCCCC(=O)[R2]","170.252","170.130679816","1.97","12","0","2","0","9","34.14","C10H18O2","InChI=1S/C10H18O2/c11-9-7-5-3-1-2-4-6-8-10-12/h9-10H,1-8H2","ZNWNWEHQFXOPGK-UHFFFAOYSA-N" +"2520","O=CCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCC(=O)[R2]","212.333","212.177630008","3.6","15","0","2","0","12","34.14","C13H24O2","InChI=1S/C13H24O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h12-13H,1-11H2","LUUDAJQADHSYHX-UHFFFAOYSA-N" +"2521","O=CCCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCCC(=O)[R2]","226.36","226.193280072","4.14","16","0","2","0","13","34.14","C14H26O2","InChI=1S/C14H26O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h13-14H,1-12H2","WZHIGWGNBUEMSE-UHFFFAOYSA-N" +"2522","CC(=O)NCCCCCNC(C)=O","[R1]CC(=O)NCCCCCNC(=O)C[R2]","186.255","186.136827816","-0.07","13","0","2","2","6","58.2","C9H18N2O2","InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13)","FQKKPLXFGDCBJT-UHFFFAOYSA-N" +"2523","CC(=O)NCCO","[R1]CC(=O)NCCO[R2]","103.121","103.063328528","-1.14","7","0","2","2","2","49.33","C4H9NO2","InChI=1S/C4H9NO2/c1-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)","PVCJKHHOXFKFRP-UHFFFAOYSA-N" +"2524","CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","485.615","485.319996704","-1.82","33","0","11","1","30","118.32","C22H47NO10","InChI=1S/C22H47NO10/c1-2-24-5-6-26-9-10-28-13-14-30-17-18-32-21-22-33-20-19-31-16-15-29-12-11-27-8-7-25-4-3-23/h2-23H2,1H3","SAYCSSPWNDKQKS-UHFFFAOYSA-N" +"2525","CCOCCOCCOCCOCCC(=O)NCCNC","[R1]N(C)CCNC(=O)CCOCCOCCOCCOCC[R2]","306.403","306.21547206","-1.18","21","0","6","2","16","78.05","C14H30N2O5","InChI=1S/C14H30N2O5/c1-3-18-8-9-20-12-13-21-11-10-19-7-4-14(17)16-6-5-15-2/h15H,3-13H2,1-2H3,(H,16,17)","YFAPIVVSCHKHHS-UHFFFAOYSA-N" +"2526","CCC(=O)N1CCC(CCCC(=O)N2CCNCC2)CC1","[R1]N1CCN(CC1)C(=O)CCCC2CCN(CC2)C(=O)CC[R2]","295.427","295.225977168","0.61","21","2","3","1","5","52.65","C16H29N3O2","InChI=1S/C16H29N3O2/c1-2-15(20)18-10-6-14(7-11-18)4-3-5-16(21)19-12-8-17-9-13-19/h14,17H,2-13H2,1H3","CUHRQMFBXFAGNA-UHFFFAOYSA-N" +"2527","CCOCCC(=O)N1CCC(CCCC(=O)N2CCNCC2)CC1","[R1]N1CCN(CC1)C(=O)CCCC2CCN(CC2)C(=O)CCOCC[R2]","339.48","339.252191916","0.3","24","2","4","1","8","61.88","C18H33N3O3","InChI=1S/C18H33N3O3/c1-2-24-15-8-18(23)20-11-6-16(7-12-20)4-3-5-17(22)21-13-9-19-10-14-21/h16,19H,2-15H2,1H3","HDSCGVUBZQAIMG-UHFFFAOYSA-N" +"2528","CCOCCOCCC(=O)N1CCC(CCCC(=O)N2CCNCC2)CC1","[R1]N1CCN(CC1)C(=O)CCCC2CCN(CC2)C(=O)CCOCCOCC[R2]","383.533","383.278406664","0.15","27","2","5","1","11","71.11","C20H37N3O4","InChI=1S/C20H37N3O4/c1-2-26-16-17-27-15-8-20(25)22-11-6-18(7-12-22)4-3-5-19(24)23-13-9-21-10-14-23/h18,21H,2-17H2,1H3","GTWRELXSYDVCHV-UHFFFAOYSA-N" +"2529","CCOCCOCCOCCOCCOCCOCCC(=O)N1CCC(CCCC(=O)N2CCNCC2)CC1","[R1]N1CCN(CC1)C(=O)CCCC2CCN(CC2)C(=O)CCOCCOCCOCCOCCOCCOCC[R2]","559.745","559.383265656","-0.44","39","2","9","1","23","108.03","C28H53N3O8","InChI=1S/C28H53N3O8/c1-2-34-16-17-36-20-21-38-24-25-39-23-22-37-19-18-35-15-8-28(33)30-11-6-26(7-12-30)4-3-5-27(32)31-13-9-29-10-14-31/h26,29H,2-25H2,1H3","YZVYSFHMOXRDHR-UHFFFAOYSA-N" +"2530","C#CCCN1CCNCC1","[R1]N1CCN(CC1)CCC#C[R2]","138.214","138.115698448","0.18","10","1","2","1","2","15.27","C8H14N2","InChI=1S/C8H14N2/c1-2-3-6-10-7-4-9-5-8-10/h1,9H,3-8H2","ZWKWOOLQWOHHSL-UHFFFAOYSA-N" +"2531","O=CCCCCCCCSC=S","[R1]C(=S)SCCCCCCCC(=O)[R2]","204.36","204.064257132","2.86","12","0","3","0","9","17.07","C9H16OS2","InChI=1S/C9H16OS2/c10-7-5-3-1-2-4-6-8-12-9-11/h7,9H,1-6,8H2","JEHRHNADAMKADV-UHFFFAOYSA-N" +"2532","O=CCCCCCCCCCSC=S","[R1]C(=S)SCCCCCCCCCC(=O)[R2]","232.414","232.09555726","3.94","14","0","3","0","11","17.07","C11H20OS2","InChI=1S/C11H20OS2/c12-9-7-5-3-1-2-4-6-8-10-14-11-13/h9,11H,1-8,10H2","XBJOIMXNFYXZOX-UHFFFAOYSA-N" +"2533","CCNC(=O)CCC(N)=O","[R1]NC(=O)CCC(=O)NCC[R2]","144.174","144.089877624","-1.31","10","0","2","2","4","72.19","C6H12N2O2","InChI=1S/C6H12N2O2/c1-2-8-6(10)4-3-5(7)9/h2-4H2,1H3,(H2,7,9)(H,8,10)","UGRUYRMDXYZLKY-UHFFFAOYSA-N" +"2534","CCCNC(=O)CCC(N)=O","[R1]NC(=O)CCC(=O)NCCC[R2]","158.201","158.105527688","-0.78","11","0","2","2","5","72.19","C7H14N2O2","InChI=1S/C7H14N2O2/c1-2-5-9-7(11)4-3-6(8)10/h2-5H2,1H3,(H2,8,10)(H,9,11)","HDGSSFQMWUHWRC-UHFFFAOYSA-N" +"2535","CCCCNC(=O)CCC(N)=O","[R1]NC(=O)CCC(=O)NCCCC[R2]","172.228","172.121177752","-0.43","12","0","2","2","6","72.19","C8H16N2O2","InChI=1S/C8H16N2O2/c1-2-3-6-10-8(12)5-4-7(9)11/h2-6H2,1H3,(H2,9,11)(H,10,12)","AKKLURFRSRACGV-UHFFFAOYSA-N" +"2536","CCCCCNC(=O)CCC(N)=O","[R1]NC(=O)CCC(=O)NCCCCC[R2]","186.255","186.136827816","0.11","13","0","2","2","7","72.19","C9H18N2O2","InChI=1S/C9H18N2O2/c1-2-3-4-7-11-9(13)6-5-8(10)12/h2-7H2,1H3,(H2,10,12)(H,11,13)","IJINVXVTHZLGPG-UHFFFAOYSA-N" +"2537","CCCCCCNC(=O)CCC(N)=O","[R1]NC(=O)CCC(=O)NCCCCCC[R2]","200.282","200.15247788","0.66","14","0","2","2","8","72.19","C10H20N2O2","InChI=1S/C10H20N2O2/c1-2-3-4-5-8-12-10(14)7-6-9(11)13/h2-8H2,1H3,(H2,11,13)(H,12,14)","BXHLUMANXDOWBW-UHFFFAOYSA-N" +"2538","CCOCCOCCNC(=O)CCC(N)=O","[R1]NC(=O)CCC(=O)NCCOCCOCC[R2]","232.28","232.14230712","-1.61","16","0","4","2","10","90.65","C10H20N2O4","InChI=1S/C10H20N2O4/c1-2-15-7-8-16-6-5-12-10(14)4-3-9(11)13/h2-8H2,1H3,(H2,11,13)(H,12,14)","CCWQMPQSOLGNCC-UHFFFAOYSA-N" +"2539","CCNC(=O)CCCC(N)=O","[R1]NC(=O)CCCC(=O)NCC[R2]","158.201","158.105527688","-0.95","11","0","2","2","5","72.19","C7H14N2O2","InChI=1S/C7H14N2O2/c1-2-9-7(11)5-3-4-6(8)10/h2-5H2,1H3,(H2,8,10)(H,9,11)","DSJMFRUELAFGFY-UHFFFAOYSA-N" +"2540","CCCNC(=O)CCCC(N)=O","[R1]NC(=O)CCCC(=O)NCCC[R2]","172.228","172.121177752","-0.43","12","0","2","2","6","72.19","C8H16N2O2","InChI=1S/C8H16N2O2/c1-2-6-10-8(12)5-3-4-7(9)11/h2-6H2,1H3,(H2,9,11)(H,10,12)","CDIGGPNMYWOMMF-UHFFFAOYSA-N" +"2541","CCCCNC(=O)CCCC(N)=O","[R1]NC(=O)CCCC(=O)NCCCC[R2]","186.255","186.136827816","-0.07","13","0","2","2","7","72.19","C9H18N2O2","InChI=1S/C9H18N2O2/c1-2-3-7-11-9(13)6-4-5-8(10)12/h2-7H2,1H3,(H2,10,12)(H,11,13)","LPYAZBSIXATRBT-UHFFFAOYSA-N" +"2542","CCCCCNC(=O)CCCC(N)=O","[R1]NC(=O)CCCC(=O)NCCCCC[R2]","200.282","200.15247788","0.47","14","0","2","2","8","72.19","C10H20N2O2","InChI=1S/C10H20N2O2/c1-2-3-4-8-12-10(14)7-5-6-9(11)13/h2-8H2,1H3,(H2,11,13)(H,12,14)","QIHRTMNDKQKXOC-UHFFFAOYSA-N" +"2543","CCCCCCNC(=O)CCCC(N)=O","[R1]NC(=O)CCCC(=O)NCCCCCC[R2]","214.309","214.168127944","1.01","15","0","2","2","9","72.19","C11H22N2O2","InChI=1S/C11H22N2O2/c1-2-3-4-5-9-13-11(15)8-6-7-10(12)14/h2-9H2,1H3,(H2,12,14)(H,13,15)","DUNGTNBGVKKZAJ-UHFFFAOYSA-N" +"2544","CCOCCOCCNC(=O)CCCC(N)=O","[R1]NC(=O)CCCC(=O)NCCOCCOCC[R2]","246.307","246.157957184","-1.25","17","0","4","2","11","90.65","C11H22N2O4","InChI=1S/C11H22N2O4/c1-2-16-8-9-17-7-6-13-11(15)5-3-4-10(12)14/h2-9H2,1H3,(H2,12,14)(H,13,15)","AOCZCHWRVNMTMP-UHFFFAOYSA-N" +"2545","CCNC(=O)COCC(N)=O","[R1]NC(=O)COCC(=O)NCC[R2]","160.173","160.084792244","-1.27","11","0","3","2","5","81.42","C6H12N2O3","InChI=1S/C6H12N2O3/c1-2-8-6(10)4-11-3-5(7)9/h2-4H2,1H3,(H2,7,9)(H,8,10)","OYPVSLYZNCSQPN-UHFFFAOYSA-N" +"2546","CCCNC(=O)COCC(N)=O","[R1]NC(=O)COCC(=O)NCCC[R2]","174.2","174.100442308","-0.74","12","0","3","2","6","81.42","C7H14N2O3","InChI=1S/C7H14N2O3/c1-2-3-9-7(11)5-12-4-6(8)10/h2-5H2,1H3,(H2,8,10)(H,9,11)","VBXIANPOWRGKNQ-UHFFFAOYSA-N" +"2547","CCCCNC(=O)COCC(N)=O","[R1]NC(=O)COCC(=O)NCCCC[R2]","188.227","188.116092372","-0.38","13","0","3","2","7","81.42","C8H16N2O3","InChI=1S/C8H16N2O3/c1-2-3-4-10-8(12)6-13-5-7(9)11/h2-6H2,1H3,(H2,9,11)(H,10,12)","AQHXWUCSJFETPH-UHFFFAOYSA-N" +"2548","CCCCCNC(=O)COCC(N)=O","[R1]NC(=O)COCC(=O)NCCCCC[R2]","202.254","202.131742436","0.16","14","0","3","2","8","81.42","C9H18N2O3","InChI=1S/C9H18N2O3/c1-2-3-4-5-11-9(13)7-14-6-8(10)12/h2-7H2,1H3,(H2,10,12)(H,11,13)","WOPUNVFVXKXBDI-UHFFFAOYSA-N" +"2549","CCCCCCNC(=O)COCC(N)=O","[R1]NC(=O)COCC(=O)NCCCCCC[R2]","216.281","216.1473925","0.7","15","0","3","2","9","81.42","C10H20N2O3","InChI=1S/C10H20N2O3/c1-2-3-4-5-6-12-10(14)8-15-7-9(11)13/h2-8H2,1H3,(H2,11,13)(H,12,14)","KDEZLQILMRNOPW-UHFFFAOYSA-N" +"2550","CCOCCOCCNC(=O)COCC(N)=O","[R1]NC(=O)COCC(=O)NCCOCCOCC[R2]","248.279","248.13722174","-1.56","17","0","5","2","11","99.88","C10H20N2O5","InChI=1S/C10H20N2O5/c1-2-15-5-6-16-4-3-12-10(14)8-17-7-9(11)13/h2-8H2,1H3,(H2,11,13)(H,12,14)","WXRYQMFKKSPQJF-UHFFFAOYSA-N" +"2551","CCNC(=O)/C=C/C(N)=O","[R1]NC(=O)/C=C/C(=O)NCC[R2]","142.158","142.07422756","-0.98","10","0","2","2","3","72.19","C6H10N2O2","InChI=1S/C6H10N2O2/c1-2-8-6(10)4-3-5(7)9/h3-4H,2H2,1H3,(H2,7,9)(H,8,10)/b4-3+","LMUKJAZFWLIKCI-ONEGZZNKSA-N" +"2552","CCCNC(=O)/C=C/C(N)=O","[R1]NC(=O)/C=C/C(=O)NCCC[R2]","156.185","156.089877624","-0.45","11","0","2","2","4","72.19","C7H12N2O2","InChI=1S/C7H12N2O2/c1-2-5-9-7(11)4-3-6(8)10/h3-4H,2,5H2,1H3,(H2,8,10)(H,9,11)/b4-3+","YUHYTUFFFYFSPF-ONEGZZNKSA-N" +"2553","CCCCNC(=O)/C=C/C(N)=O","[R1]NC(=O)/C=C/C(=O)NCCCC[R2]","170.212","170.105527688","-0.09","12","0","2","2","5","72.19","C8H14N2O2","InChI=1S/C8H14N2O2/c1-2-3-6-10-8(12)5-4-7(9)11/h4-5H,2-3,6H2,1H3,(H2,9,11)(H,10,12)/b5-4+","YIEYZLFLWMYCAS-SNAWJCMRSA-N" +"2554","CCCCCNC(=O)/C=C/C(N)=O","[R1]NC(=O)/C=C/C(=O)NCCCCC[R2]","184.239","184.121177752","0.45","13","0","2","2","6","72.19","C9H16N2O2","InChI=1S/C9H16N2O2/c1-2-3-4-7-11-9(13)6-5-8(10)12/h5-6H,2-4,7H2,1H3,(H2,10,12)(H,11,13)/b6-5+","JYZBFAMUAFIQTM-AATRIKPKSA-N" +"2555","CCCCCCNC(=O)/C=C/C(N)=O","[R1]NC(=O)/C=C/C(=O)NCCCCCC[R2]","198.266","198.136827816","0.99","14","0","2","2","7","72.19","C10H18N2O2","InChI=1S/C10H18N2O2/c1-2-3-4-5-8-12-10(14)7-6-9(11)13/h6-7H,2-5,8H2,1H3,(H2,11,13)(H,12,14)/b7-6+","URLVICRNTDKOAU-VOTSOKGWSA-N" +"2556","CCOCCOCCNC(=O)/C=C/C(N)=O","[R1]NC(=O)/C=C/C(=O)NCCOCCOCC[R2]","230.264","230.126657056","-1.27","16","0","4","2","9","90.65","C10H18N2O4","InChI=1S/C10H18N2O4/c1-2-15-7-8-16-6-5-12-10(14)4-3-9(11)13/h3-4H,2,5-8H2,1H3,(H2,11,13)(H,12,14)/b4-3+","NBLAYAARNVAVFW-ONEGZZNKSA-N" +"2557","CC(=O)NCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCNC(=O)C[R2]","228.296","228.15862588","-1.73","16","1","4","3","5","73.47","C10H20N4O2","InChI=1S/C10H20N4O2/c1-9(15)12-2-3-13-10(16)8-14-6-4-11-5-7-14/h11H,2-8H2,1H3,(H,12,15)(H,13,16)","HPZDSXCXLMEZFP-UHFFFAOYSA-N" +"2558","CC(=O)NCCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCCNC(=O)C[R2]","242.323","242.174275944","-1.37","17","1","4","3","6","73.47","C11H22N4O2","InChI=1S/C11H22N4O2/c1-10(16)13-3-2-4-14-11(17)9-15-7-5-12-6-8-15/h12H,2-9H2,1H3,(H,13,16)(H,14,17)","IQDJJDNLKTVFDZ-UHFFFAOYSA-N" +"2559","CC(=O)NCCCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCCCNC(=O)C[R2]","256.35","256.189926008","-1.02","18","1","4","3","7","73.47","C12H24N4O2","InChI=1S/C12H24N4O2/c1-11(17)14-4-2-3-5-15-12(18)10-16-8-6-13-7-9-16/h13H,2-10H2,1H3,(H,14,17)(H,15,18)","SKDUWCLZPIDRDY-UHFFFAOYSA-N" +"2560","CC(=O)NCCCCCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCCCCCNC(=O)C[R2]","284.404","284.221226136","-0.3","20","1","4","3","9","73.47","C14H28N4O2","InChI=1S/C14H28N4O2/c1-13(19)16-6-4-2-3-5-7-17-14(20)12-18-10-8-15-9-11-18/h15H,2-12H2,1H3,(H,16,19)(H,17,20)","BPDXDMYAMMIOAK-UHFFFAOYSA-N" +"2561","CC(=O)NCCOCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCOCCNC(=O)C[R2]","272.349","272.184840628","-1.88","19","1","5","3","8","82.7","C12H24N4O3","InChI=1S/C12H24N4O3/c1-11(17)14-4-8-19-9-5-15-12(18)10-16-6-2-13-3-7-16/h13H,2-10H2,1H3,(H,14,17)(H,15,18)","CXSLHTVVTBJRCN-UHFFFAOYSA-N" +"2562","CC(=O)NCCOCCOCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCOCCOCCNC(=O)C[R2]","316.402","316.211055376","-2.03","22","1","6","3","11","91.93","C14H28N4O4","InChI=1S/C14H28N4O4/c1-13(19)16-4-8-21-10-11-22-9-5-17-14(20)12-18-6-2-15-3-7-18/h15H,2-12H2,1H3,(H,16,19)(H,17,20)","WRWSRRYXOTZQLO-UHFFFAOYSA-N" +"2563","CC(=O)NCCOCCOCCOCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCOCCOCCOCCNC(=O)C[R2]","360.455","360.237270124","-2.17","25","1","7","3","14","101.16","C16H32N4O5","InChI=1S/C16H32N4O5/c1-15(21)18-4-8-23-10-12-25-13-11-24-9-5-19-16(22)14-20-6-2-17-3-7-20/h17H,2-14H2,1H3,(H,18,21)(H,19,22)","HHOIRNZFSWHSAW-UHFFFAOYSA-N" +"2564","CC(=O)NCCOCCOCCOCCOCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCOCCOCCOCCOCCNC(=O)C[R2]","404.508","404.263484872","-2.32","28","1","8","3","17","110.39","C18H36N4O6","InChI=1S/C18H36N4O6/c1-17(23)20-4-8-25-10-12-27-14-15-28-13-11-26-9-5-21-18(24)16-22-6-2-19-3-7-22/h19H,2-16H2,1H3,(H,20,23)(H,21,24)","YHUSKBGZKUIFLO-UHFFFAOYSA-N" +"2565","CC(=O)NCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCNC(=O)C[R2]","270.333","270.169190564","-2.44","19","1","4","3","6","90.54","C12H22N4O3","InChI=1S/C12H22N4O3/c1-10(17)14-4-5-15-11(18)2-3-12(19)16-8-6-13-7-9-16/h13H,2-9H2,1H3,(H,14,17)(H,15,18)","DVJVIJOAGLASOQ-UHFFFAOYSA-N" +"2566","CC(=O)NCCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCCNC(=O)C[R2]","284.36","284.184840628","-2.08","20","1","4","3","7","90.54","C13H24N4O3","InChI=1S/C13H24N4O3/c1-11(18)15-5-2-6-16-12(19)3-4-13(20)17-9-7-14-8-10-17/h14H,2-10H2,1H3,(H,15,18)(H,16,19)","YTLCCYDQQUYUQR-UHFFFAOYSA-N" +"2567","CC(=O)NCCCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCCCNC(=O)C[R2]","298.387","298.200490692","-1.72","21","1","4","3","8","90.54","C14H26N4O3","InChI=1S/C14H26N4O3/c1-12(19)16-6-2-3-7-17-13(20)4-5-14(21)18-10-8-15-9-11-18/h15H,2-11H2,1H3,(H,16,19)(H,17,20)","XQLVSADELUACEF-UHFFFAOYSA-N" +"2568","CC(=O)NCCCCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCCCCNC(=O)C[R2]","312.414","312.216140756","-1.36","22","1","4","3","9","90.54","C15H28N4O3","InChI=1S/C15H28N4O3/c1-13(20)17-7-3-2-4-8-18-14(21)5-6-15(22)19-11-9-16-10-12-19/h16H,2-12H2,1H3,(H,17,20)(H,18,21)","ALPZIHLAQLZNEQ-UHFFFAOYSA-N" +"2569","CC(=O)NCCCCCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCCCCCNC(=O)C[R2]","326.441","326.23179082","-1.01","23","1","4","3","10","90.54","C16H30N4O3","InChI=1S/C16H30N4O3/c1-14(21)18-8-4-2-3-5-9-19-15(22)6-7-16(23)20-12-10-17-11-13-20/h17H,2-13H2,1H3,(H,18,21)(H,19,22)","YVIIWPKVXAOGKH-UHFFFAOYSA-N" +"2570","CC(=O)NCCCCCCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCCCCCCNC(=O)C[R2]","340.468","340.247440884","-0.47","24","1","4","3","11","90.54","C17H32N4O3","InChI=1S/C17H32N4O3/c1-15(22)19-9-5-3-2-4-6-10-20-16(23)7-8-17(24)21-13-11-18-12-14-21/h18H,2-14H2,1H3,(H,19,22)(H,20,23)","WBECYEYKDGFYPO-UHFFFAOYSA-N" +"2571","CC(=O)NCCOCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCOCCNC(=O)C[R2]","314.386","314.195405312","-2.58","22","1","5","3","9","99.77","C14H26N4O4","InChI=1S/C14H26N4O4/c1-12(19)16-6-10-22-11-7-17-13(20)2-3-14(21)18-8-4-15-5-9-18/h15H,2-11H2,1H3,(H,16,19)(H,17,20)","TUPJFGZGRSVURT-UHFFFAOYSA-N" +"2572","CC(=O)NCCOCCOCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCOCCOCCNC(=O)C[R2]","358.439","358.22162006","-2.73","25","1","6","3","12","109","C16H30N4O5","InChI=1S/C16H30N4O5/c1-14(21)18-6-10-24-12-13-25-11-7-19-15(22)2-3-16(23)20-8-4-17-5-9-20/h17H,2-13H2,1H3,(H,18,21)(H,19,22)","CUJQMKKMRUWOIW-UHFFFAOYSA-N" +"2573","CC(=O)NCCOCCOCCOCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCOCCOCCOCCNC(=O)C[R2]","402.492","402.247834808","-2.88","28","1","7","3","15","118.23","C18H34N4O6","InChI=1S/C18H34N4O6/c1-16(23)20-6-10-26-12-14-28-15-13-27-11-7-21-17(24)2-3-18(25)22-8-4-19-5-9-22/h19H,2-15H2,1H3,(H,20,23)(H,21,24)","DFOCDAAARKOHFE-UHFFFAOYSA-N" +"2574","CC(=O)NCCOCCOCCOCCOCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCOCCOCCOCCOCCNC(=O)C[R2]","446.545","446.274049556","-3.03","31","1","8","3","18","127.46","C20H38N4O7","InChI=1S/C20H38N4O7/c1-18(25)22-6-10-28-12-14-30-16-17-31-15-13-29-11-7-23-19(26)2-3-20(27)24-8-4-21-5-9-24/h21H,2-17H2,1H3,(H,22,25)(H,23,26)","XEANQJGNESWZAB-UHFFFAOYSA-N" +"2575","CC(=O)NCCOCCN1C=C(CCCCC(=O)N2CCNCC2)N=N1","[R1]N1CCN(CC1)C(=O)CCCCC2=CN(N=N2)CCOCCNC(=O)C[R2]","366.466","366.23793882","-1.42","26","2","7","2","11","101.38","C17H30N6O3","InChI=1S/C17H30N6O3/c1-15(24)19-8-12-26-13-11-23-14-16(20-21-23)4-2-3-5-17(25)22-9-6-18-7-10-22/h14,18H,2-13H2,1H3,(H,19,24)","IHIFWWPZBCWEPC-UHFFFAOYSA-N" +"2576","CC(=O)NCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CNC(=O)C[R2]","185.227","185.11642672","-1.59","13","1","3","2","2","61.44","C8H15N3O2","InChI=1S/C8H15N3O2/c1-7(12)10-6-8(13)11-4-2-9-3-5-11/h9H,2-6H2,1H3,(H,10,12)","WVMORXAPMVRMGZ-UHFFFAOYSA-N" +"2577","CC(=O)NCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCNC(=O)C[R2]","199.254","199.132076784","-1.68","14","1","3","2","3","61.44","C9H17N3O2","InChI=1S/C9H17N3O2/c1-8(13)11-3-2-9(14)12-6-4-10-5-7-12/h10H,2-7H2,1H3,(H,11,13)","ZRGYCHKJCRPMLA-UHFFFAOYSA-N" +"2578","CC(=O)NCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCNC(=O)C[R2]","213.281","213.147726848","-1.33","15","1","3","2","4","61.44","C10H19N3O2","InChI=1S/C10H19N3O2/c1-9(14)12-4-2-3-10(15)13-7-5-11-6-8-13/h11H,2-8H2,1H3,(H,12,14)","IXKYKJFAVNIAPO-UHFFFAOYSA-N" +"2579","CC(=O)NCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCNC(=O)C[R2]","227.308","227.163376912","-0.97","16","1","3","2","5","61.44","C11H21N3O2","InChI=1S/C11H21N3O2/c1-10(15)13-5-3-2-4-11(16)14-8-6-12-7-9-14/h12H,2-9H2,1H3,(H,13,15)","MWTAVCPUCYKSRB-UHFFFAOYSA-N" +"2580","CC(=O)NCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCNC(=O)C[R2]","241.335","241.179026976","-0.61","17","1","3","2","6","61.44","C12H23N3O2","InChI=1S/C12H23N3O2/c1-11(16)14-6-4-2-3-5-12(17)15-9-7-13-8-10-15/h13H,2-10H2,1H3,(H,14,16)","GWICTKUYMCNEBR-UHFFFAOYSA-N" +"2581","CC(=O)NCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCNC(=O)C[R2]","255.362","255.19467704","-0.07","18","1","3","2","7","61.44","C13H25N3O2","InChI=1S/C13H25N3O2/c1-12(17)15-7-5-3-2-4-6-13(18)16-10-8-14-9-11-16/h14H,2-11H2,1H3,(H,15,17)","BUGHUBJNHPURNP-UHFFFAOYSA-N" +"2582","CC(=O)NCCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCCNC(=O)C[R2]","269.389","269.210327104","0.47","19","1","3","2","8","61.44","C14H27N3O2","InChI=1S/C14H27N3O2/c1-13(18)16-8-6-4-2-3-5-7-14(19)17-11-9-15-10-12-17/h15H,2-12H2,1H3,(H,16,18)","SZEAEJTTWDBBJG-UHFFFAOYSA-N" +"2583","CC(=O)NCCCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCCCNC(=O)C[R2]","283.416","283.225977168","1.01","20","1","3","2","9","61.44","C15H29N3O2","InChI=1S/C15H29N3O2/c1-14(19)17-9-7-5-3-2-4-6-8-15(20)18-12-10-16-11-13-18/h16H,2-13H2,1H3,(H,17,19)","KTLUXSVBMKVLPA-UHFFFAOYSA-N" +"2584","CC(=O)NCCCCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCCCCNC(=O)C[R2]","297.443","297.241627232","1.55","21","1","3","2","10","61.44","C16H31N3O2","InChI=1S/C16H31N3O2/c1-15(20)18-10-8-6-4-2-3-5-7-9-16(21)19-13-11-17-12-14-19/h17H,2-14H2,1H3,(H,18,20)","SLKQMGMBVWZANY-UHFFFAOYSA-N" +"2585","CCN1CCN(CC)CC1","[R1]CCN1CCN(CC1)CC[R2]","142.246","142.146998576","0.81","10","1","2","0","2","6.48","C8H18N2","InChI=1S/C8H18N2/c1-3-9-5-7-10(4-2)8-6-9/h3-8H2,1-2H3","DDPRYTUJYNYJKV-UHFFFAOYSA-N" +"2586","CC1=CN(C)N=N1","[R1]CC1=CN(N=N1)C[R2]","97.121","97.063997224","0.09","7","1","3","0","0","30.71","C4H7N3","InChI=1S/C4H7N3/c1-4-3-7(2)6-5-4/h3H,1-2H3","OJAWOLWHEQUTDE-UHFFFAOYSA-N" +"2587","CC(=O)OCCCO","[R1]OCCCOC(=O)C[R2]","118.132","118.06299418","-0.21","8","0","3","1","3","46.53","C5H10O3","InChI=1S/C5H10O3/c1-5(7)8-4-2-3-6/h6H,2-4H2,1H3","DOUBAFNWVFAWEC-UHFFFAOYSA-N" +"2588","CC(=O)OCCCCO","[R1]OCCCCOC(=O)C[R2]","132.159","132.078644244","0.15","9","0","3","1","4","46.53","C6H12O3","InChI=1S/C6H12O3/c1-6(8)9-5-3-2-4-7/h7H,2-5H2,1H3","FLVQOAUAIBIIGO-UHFFFAOYSA-N" +"2589","CC(=O)OCCCCCO","[R1]OCCCCCOC(=O)C[R2]","146.186","146.094294308","0.5","10","0","3","1","5","46.53","C7H14O3","InChI=1S/C7H14O3/c1-7(9)10-6-4-2-3-5-8/h8H,2-6H2,1H3","ZUJLCFCFAVKCNH-UHFFFAOYSA-N" +"2590","CC(=O)OCCCCCCO","[R1]OCCCCCCOC(=O)C[R2]","160.213","160.109944372","0.86","11","0","3","1","6","46.53","C8H16O3","InChI=1S/C8H16O3/c1-8(10)11-7-5-3-2-4-6-9/h9H,2-7H2,1H3","DGUKYCANAXQEMH-UHFFFAOYSA-N" +"2591","NCCCCCCCCCCN","[R1]NCCCCCCCCCCN[R2]","172.316","172.193948768","1.94","12","0","2","2","9","52.04","C10H24N2","InChI=1S/C10H24N2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-12H2","YQLZOAVZWJBZSY-UHFFFAOYSA-N" +"2592","NCCOCCN","[R1]NCCOCCN[R2]","104.153","104.094963004","-1.8","7","0","3","2","4","61.27","C4H12N2O","InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2","GXVUZYLYWKWJIM-UHFFFAOYSA-N" +"2593","NCC1CCNCC1","[R1]NCC1CCN(CC1)[R2]","114.192","114.115698448","-0.4","8","1","2","2","1","38.05","C6H14N2","InChI=1S/C6H14N2/c7-5-6-1-3-8-4-2-6/h6,8H,1-5,7H2","LTEKQAPRXFBRNN-UHFFFAOYSA-N" +"2594","C1CC2(CCN1)CCNCC2","[R1]N1CCC2(CC1)CCN(CC2)[R2]","154.257","154.146998576","0.46","11","2","2","2","0","24.06","C9H18N2","InChI=1S/C9H18N2/c1-5-10-6-2-9(1)3-7-11-8-4-9/h10-11H,1-8H2","YNKVCLQNSSTHTD-UHFFFAOYSA-N" +"2595","CNC1=CC=C(N2CCC(CN)CC2)C=C1","[R1]NCC1CCN(CC1)C2=CC=C(C=C2)N([R2])C","219.332","219.173547672","1.83","16","2","3","2","3","41.29","C13H21N3","InChI=1S/C13H21N3/c1-15-12-2-4-13(5-3-12)16-8-6-11(10-14)7-9-16/h2-5,11,15H,6-10,14H2,1H3","WSUZVIMKOAHCDB-UHFFFAOYSA-N" +"2596","NCC(=O)NCCCCCCCC(N)=O","[R1]NC(=O)CCCCCCCNC(=O)CN[R2]","215.297","215.163376912","-0.37","15","0","3","3","9","98.21","C10H21N3O2","InChI=1S/C10H21N3O2/c11-8-10(15)13-7-5-3-1-2-4-6-9(12)14/h1-8,11H2,(H2,12,14)(H,13,15)","WVPQDRMPHVGPJP-UHFFFAOYSA-N" +"2597","C#CCCCC(=O)NCCC","[R1]CCCNC(=O)CCCC#C[R2]","153.225","153.1153641","1.3","11","0","1","1","5","29.1","C9H15NO","InChI=1S/C9H15NO/c1-3-5-6-7-9(11)10-8-4-2/h1H,4-8H2,2H3,(H,10,11)","AJTWZVAHQKHQKP-UHFFFAOYSA-N" +"2598","C#CCCCCC(=O)NCCC","[R1]CCCNC(=O)CCCCC#C[R2]","167.252","167.131014164","1.84","12","0","1","1","6","29.1","C10H17NO","InChI=1S/C10H17NO/c1-3-5-6-7-8-10(12)11-9-4-2/h1H,4-9H2,2H3,(H,11,12)","BSFLCIOEMJEUNF-UHFFFAOYSA-N" +"2599","C#CCCCCCC(=O)NCCC","[R1]CCCNC(=O)CCCCCC#C[R2]","181.279","181.146664228","2.38","13","0","1","1","7","29.1","C11H19NO","InChI=1S/C11H19NO/c1-3-5-6-7-8-9-11(13)12-10-4-2/h1H,4-10H2,2H3,(H,12,13)","NVSRBEZXWKDAOD-UHFFFAOYSA-N" +"2600","C#CCCCCCCC(=O)NCCC","[R1]CCCNC(=O)CCCCCCC#C[R2]","195.306","195.162314292","2.93","14","0","1","1","8","29.1","C12H21NO","InChI=1S/C12H21NO/c1-3-5-6-7-8-9-10-12(14)13-11-4-2/h1H,4-11H2,2H3,(H,13,14)","WLJVNDZHZAHKMX-UHFFFAOYSA-N" +"2601","C#CCCCCCCCC(=O)NCCC","[R1]CCCNC(=O)CCCCCCCC#C[R2]","209.333","209.177964356","3.47","15","0","1","1","9","29.1","C13H23NO","InChI=1S/C13H23NO/c1-3-5-6-7-8-9-10-11-13(15)14-12-4-2/h1H,4-12H2,2H3,(H,14,15)","JTDKVGROJVSGAN-UHFFFAOYSA-N" +"2602","CCOCCOCCOCCOC1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)OCCOCCOCCOCC[R2]","269.341","269.162708216","1.14","19","1","5","1","11","62.94","C14H23NO4","InChI=1S/C14H23NO4/c1-2-16-7-8-17-9-10-18-11-12-19-14-5-3-13(15)4-6-14/h3-6H,2,7-12,15H2,1H3","JZAUVYYVBKUILV-UHFFFAOYSA-N" +"2603","CC1CCN(CC2CNC2)CC1","[R1]CC1CCN(CC1)CC2CN(C2)[R2]","168.284","168.16264864","1.15","12","2","2","1","2","15.27","C10H20N2","InChI=1S/C10H20N2/c1-9-2-4-12(5-3-9)8-10-6-11-7-10/h9-11H,2-8H2,1H3","DUPRYRJACTVRRN-UHFFFAOYSA-N" +"2604","CC1CCN(CC2CCNC2)CC1","[R1]CC1CCN(CC1)CC2CCN(C2)[R2]","182.311","182.178298704","1.5","13","2","2","1","2","15.27","C11H22N2","InChI=1S/C11H22N2/c1-10-3-6-13(7-4-10)9-11-2-5-12-8-11/h10-12H,2-9H2,1H3","FNFHULJBRGAFAP-UHFFFAOYSA-N" +"2605","CCC1CCN(CC2CNC2)CC1","[R1]CCC1CCN(CC1)CC2CN(C2)[R2]","182.311","182.178298704","1.69","13","2","2","1","3","15.27","C11H22N2","InChI=1S/C11H22N2/c1-2-10-3-5-13(6-4-10)9-11-7-12-8-11/h10-12H,2-9H2,1H3","XZDFYSNCBKKHCP-UHFFFAOYSA-N" +"2606","CCC1CCN(CC2CCNC2)CC1","[R1]CCC1CCN(CC1)CC2CCN(C2)[R2]","196.338","196.193948768","2.05","14","2","2","1","3","15.27","C12H24N2","InChI=1S/C12H24N2/c1-2-11-4-7-14(8-5-11)10-12-3-6-13-9-12/h11-13H,2-10H2,1H3","PUTBLHONNHMXLU-UHFFFAOYSA-N" +"2607","CCC1CCN(CCC2CCNCC2)CC1","[R1]CCC1CCN(CC1)CCC2CCN(CC2)[R2]","224.392","224.225248896","2.76","16","2","2","1","4","15.27","C14H28N2","InChI=1S/C14H28N2/c1-2-13-5-10-16(11-6-13)12-7-14-3-8-15-9-4-14/h13-15H,2-12H2,1H3","QBNLOYSRYBLXQT-UHFFFAOYSA-N" +"2608","CC1CCN(CC2CCN(CC3CNC3)CC2)CC1","[R1]CC1CCN(CC1)CC2CCN(CC2)CC3CN(C3)[R2]","265.445","265.251797992","1.93","19","3","3","1","4","18.51","C16H31N3","InChI=1S/C16H31N3/c1-14-2-6-18(7-3-14)12-15-4-8-19(9-5-15)13-16-10-17-11-16/h14-17H,2-13H2,1H3","ZUSFLWJHIYGYOO-UHFFFAOYSA-N" +"2609","CN1C=CC=N1","[R1]C1=CN(N=C1)C[R2]","82.106","82.053098192","0.23","6","1","2","0","0","17.82","C4H6N2","InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3","UQFQONCQIQEYPJ-UHFFFAOYSA-N" +"2610","CNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NC[R2]","139.158","139.074561908","-0.32","10","1","3","1","2","46.92","C6H9N3O","InChI=1S/C6H9N3O/c1-7-6(10)5-9-4-2-3-8-9/h2-4H,5H2,1H3,(H,7,10)","GZKCWCWPBQXSLS-UHFFFAOYSA-N" +"2611","CCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCC[R2]","153.185","153.090211972","0.05","11","1","3","1","3","46.92","C7H11N3O","InChI=1S/C7H11N3O/c1-2-8-7(11)6-10-5-3-4-9-10/h3-5H,2,6H2,1H3,(H,8,11)","LBRPJHOKKFSZJS-UHFFFAOYSA-N" +"2612","CCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCC[R2]","167.212","167.105862036","0.57","12","1","3","1","4","46.92","C8H13N3O","InChI=1S/C8H13N3O/c1-2-4-9-8(12)7-11-6-3-5-10-11/h3,5-6H,2,4,7H2,1H3,(H,9,12)","OFRSVHKNMSRIOJ-UHFFFAOYSA-N" +"2613","CCCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCCC[R2]","181.239","181.1215121","0.93","13","1","3","1","5","46.92","C9H15N3O","InChI=1S/C9H15N3O/c1-2-3-5-10-9(13)8-12-7-4-6-11-12/h4,6-7H,2-3,5,8H2,1H3,(H,10,13)","OQWDDZAMNWBCOV-UHFFFAOYSA-N" +"2614","CCCCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCCCC[R2]","195.266","195.137162164","1.47","14","1","3","1","6","46.92","C10H17N3O","InChI=1S/C10H17N3O/c1-2-3-4-6-11-10(14)9-13-8-5-7-12-13/h5,7-8H,2-4,6,9H2,1H3,(H,11,14)","DEKBNPWKVKDOAG-UHFFFAOYSA-N" +"2615","CCCCCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCCCCC[R2]","209.293","209.152812228","2.01","15","1","3","1","7","46.92","C11H19N3O","InChI=1S/C11H19N3O/c1-2-3-4-5-7-12-11(15)10-14-9-6-8-13-14/h6,8-9H,2-5,7,10H2,1H3,(H,12,15)","PUTBDTVINHPJOA-UHFFFAOYSA-N" +"2616","CCCCCCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCCCCCC[R2]","223.32","223.168462292","2.55","16","1","3","1","8","46.92","C12H21N3O","InChI=1S/C12H21N3O/c1-2-3-4-5-6-8-13-12(16)11-15-10-7-9-14-15/h7,9-10H,2-6,8,11H2,1H3,(H,13,16)","YLPAJPGVKICCHT-UHFFFAOYSA-N" +"2617","CCCCCCCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCCCCCCC[R2]","237.347","237.184112356","3.1","17","1","3","1","9","46.92","C13H23N3O","InChI=1S/C13H23N3O/c1-2-3-4-5-6-7-9-14-13(17)12-16-11-8-10-15-16/h8,10-11H,2-7,9,12H2,1H3,(H,14,17)","IEPVMVJIPOTFFS-UHFFFAOYSA-N" +"2618","CCCCCCCCCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCCCCCCCCC[R2]","265.401","265.215412484","4.18","19","1","3","1","11","46.92","C15H27N3O","InChI=1S/C15H27N3O/c1-2-3-4-5-6-7-8-9-11-16-15(19)14-18-13-10-12-17-18/h10,12-13H,2-9,11,14H2,1H3,(H,16,19)","HRUVDVQFDARNKA-UHFFFAOYSA-N" +"2619","O=C(CN1C=CC=N1)NCCCN1C=CN=N1","[R1]C1=CN(N=C1)CC(=O)NCCCN2C=C(N=N2)[R2]","234.263","234.122909068","-0.57","17","2","6","1","6","77.63","C10H14N6O","InChI=1S/C10H14N6O/c17-10(9-16-7-2-4-13-16)11-3-1-6-15-8-5-12-14-15/h2,4-5,7-8H,1,3,6,9H2,(H,11,17)","SOLONPZPIDGIEP-UHFFFAOYSA-N" +"2620","CNC1CCN(C(=O)CN2C=CC=N2)CC1","[R1]C1=CN(N=C1)CC(=O)N2CCC(CC2)NC[R2]","222.292","222.148061196","-0.01","16","2","4","1","3","50.16","C11H18N4O","InChI=1S/C11H18N4O/c1-12-10-3-7-14(8-4-10)11(16)9-15-6-2-5-13-15/h2,5-6,10,12H,3-4,7-9H2,1H3","WYCALVHTSKJQKF-UHFFFAOYSA-N" +"2621","CCNC1CCN(C(=O)CN2C=CC=N2)CC1","[R1]C1=CN(N=C1)CC(=O)N2CCC(CC2)NCC[R2]","236.319","236.16371126","0.35","17","2","4","1","4","50.16","C12H20N4O","InChI=1S/C12H20N4O/c1-2-13-11-4-8-15(9-5-11)12(17)10-16-7-3-6-14-16/h3,6-7,11,13H,2,4-5,8-10H2,1H3","UKHUKOFDLULABR-UHFFFAOYSA-N" +"2622","NCCC=O","[R1]NCCC(=O)[R2]","73.095","73.052763844","-1.28","5","0","2","1","2","43.09","C3H7NO","InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2","PCXDJQZLDDHMGX-UHFFFAOYSA-N" +"2623","CCCCCCCC(=O)NCCC","[R1]CCCNC(=O)CCCCCCC[R2]","185.311","185.177964356","3.43","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-6-7-8-9-11(13)12-10-4-2/h3-10H2,1-2H3,(H,12,13)","TYXIGPSABQDMPJ-UHFFFAOYSA-N" +"2624","CCCCCCCCC(=O)NCCC","[R1]CCCNC(=O)CCCCCCCC[R2]","199.338","199.19361442","3.97","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-5-6-7-8-9-10-12(14)13-11-4-2/h3-11H2,1-2H3,(H,13,14)","JFTVGUJDAFKJNT-UHFFFAOYSA-N" +"2625","CCCCCCCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)CCCCCCC[R2]","272.392","272.188863388","3.85","20","1","2","1","8","41.99","C17H24N2O","InChI=1S/C17H24N2O/c1-2-3-4-5-6-13-17(20)19-15-10-8-12-16-11-7-9-14-18-16/h7,9,11,14H,2-6,10,13,15H2,1H3,(H,19,20)","WMOKGOGYUOMHMC-UHFFFAOYSA-N" +"2626","CCCCCCCCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)CCCCCCCC[R2]","286.419","286.204513452","4.39","21","1","2","1","9","41.99","C18H26N2O","InChI=1S/C18H26N2O/c1-2-3-4-5-6-7-14-18(21)20-16-11-9-13-17-12-8-10-15-19-17/h8,10,12,15H,2-7,11,14,16H2,1H3,(H,20,21)","HJBPAAOHHJQARI-UHFFFAOYSA-N" +"2627","CCCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)CCC[R2]","216.284","216.126263132","1.68","16","1","2","1","4","41.99","C13H16N2O","InChI=1S/C13H16N2O/c1-2-7-13(16)15-11-6-4-9-12-8-3-5-10-14-12/h3,5,8,10H,2,6-7,11H2,1H3,(H,15,16)","FEFCDZGFMXAWLO-UHFFFAOYSA-N" +"2628","CCCCCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)CCCCC[R2]","244.338","244.15756326","2.77","18","1","2","1","6","41.99","C15H20N2O","InChI=1S/C15H20N2O/c1-2-3-4-11-15(18)17-13-8-6-10-14-9-5-7-12-16-14/h5,7,9,12H,2-4,8,11,13H2,1H3,(H,17,18)","CLTOUOLBVZPGLU-UHFFFAOYSA-N" +"2629","CCCCCCCCCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)CCCCCCCCC[R2]","300.446","300.220163516","4.93","22","1","2","1","10","41.99","C19H28N2O","InChI=1S/C19H28N2O/c1-2-3-4-5-6-7-8-15-19(22)21-17-12-10-14-18-13-9-11-16-20-18/h9,11,13,16H,2-8,12,15,17H2,1H3,(H,21,22)","ZSCPNIKJDSOHOQ-UHFFFAOYSA-N" +"2630","CCCCCCCCCCCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)CCCCCCCCCCC[R2]","328.5","328.251463644","6.02","24","1","2","1","12","41.99","C21H32N2O","InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-10-17-21(24)23-19-14-12-16-20-15-11-13-18-22-20/h11,13,15,18H,2-10,14,17,19H2,1H3,(H,23,24)","KQIJOGAMIXKGPQ-UHFFFAOYSA-N" +"2631","CCOCCOCCOCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)COCCOCCOCC[R2]","320.389","320.173607248","0.81","23","1","5","1","11","69.68","C17H24N2O4","InChI=1S/C17H24N2O4/c1-2-21-11-12-22-13-14-23-15-17(20)19-10-6-4-8-16-7-3-5-9-18-16/h3,5,7,9H,2,6,10-15H2,1H3,(H,19,20)","VNHBNIZOUJNMLN-UHFFFAOYSA-N" +"2632","CCOCCOCCOCCOCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)COCCOCCOCCOCC[R2]","364.442","364.199821996","0.66","26","1","6","1","14","78.91","C19H28N2O5","InChI=1S/C19H28N2O5/c1-2-23-11-12-24-13-14-25-15-16-26-17-19(22)21-10-6-4-8-18-7-3-5-9-20-18/h3,5,7,9H,2,6,10-17H2,1H3,(H,21,22)","GZJBCMWTESVNHV-UHFFFAOYSA-N" +"2633","CCOCCOCCOCCOCCOCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)COCCOCCOCCOCCOCC[R2]","408.495","408.226036744","0.52","29","1","7","1","17","88.14","C21H32N2O6","InChI=1S/C21H32N2O6/c1-2-25-11-12-26-13-14-27-15-16-28-17-18-29-19-21(24)23-10-6-4-8-20-7-3-5-9-22-20/h3,5,7,9H,2,6,10-19H2,1H3,(H,23,24)","JUYCSYVWHNUHQM-UHFFFAOYSA-N" +"2634","CCCCCCCCCC(=O)NCCCNC1=CC=CC=N1","[R1]C1=CC(=NC=C1)NCCCNC(=O)CCCCCCCCC[R2]","305.466","305.246712612","5.47","22","1","3","2","13","54.02","C18H31N3O","InChI=1S/C18H31N3O/c1-2-3-4-5-6-7-8-13-18(22)21-16-11-15-20-17-12-9-10-14-19-17/h9-10,12,14H,2-8,11,13,15-16H2,1H3,(H,19,20)(H,21,22)","CXTGNRTWWRTPNU-UHFFFAOYSA-N" +"2635","CCCCCCCCCC(=O)NCCC#CC1=CC=CC=C1","[R1]C1=CC(=CC=C1)C#CCCNC(=O)CCCCCCCCC[R2]","299.458","299.224914548","5.97","22","1","1","1","10","29.1","C20H29NO","InChI=1S/C20H29NO/c1-2-3-4-5-6-7-11-17-20(22)21-18-13-12-16-19-14-9-8-10-15-19/h8-10,14-15H,2-7,11,13,17-18H2,1H3,(H,21,22)","UMLFSDPGTLXNNR-UHFFFAOYSA-N" +"2636","CCCCCCCCCC(=O)NCCCCN1C=CC=N1","[R1]C1=NN(C=C1)CCCCNC(=O)CCCCCCCCC[R2]","293.455","293.246712612","4.27","21","1","3","1","13","46.92","C17H31N3O","InChI=1S/C17H31N3O/c1-2-3-4-5-6-7-8-12-17(21)18-13-9-10-15-20-16-11-14-19-20/h11,14,16H,2-10,12-13,15H2,1H3,(H,18,21)","CXIMUPQKEGOODG-UHFFFAOYSA-N" +"2637","CCC(=O)NCCC1=CC=CC=N1","[R1]C1=CC(=NC=C1)CCNC(=O)CC[R2]","178.235","178.110613068","0.93","13","1","2","1","4","41.99","C10H14N2O","InChI=1S/C10H14N2O/c1-2-10(13)12-8-6-9-5-3-4-7-11-9/h3-5,7H,2,6,8H2,1H3,(H,12,13)","YCYNSTBAOMMDGE-UHFFFAOYSA-N" +"2638","CCCCC(=O)NCCC1=CC=CC=N1","[R1]C1=CC(=NC=C1)CCNC(=O)CCCC[R2]","206.289","206.141913196","1.83","15","1","2","1","6","41.99","C12H18N2O","InChI=1S/C12H18N2O/c1-2-3-7-12(15)14-10-8-11-6-4-5-9-13-11/h4-6,9H,2-3,7-8,10H2,1H3,(H,14,15)","JDYQTVQHUAUXAO-UHFFFAOYSA-N" +"2639","CCCCCCC(=O)NCCC1=CC=CC=N1","[R1]C1=CC(=NC=C1)CCNC(=O)CCCCCC[R2]","234.343","234.173213324","2.92","17","1","2","1","8","41.99","C14H22N2O","InChI=1S/C14H22N2O/c1-2-3-4-5-9-14(17)16-12-10-13-8-6-7-11-15-13/h6-8,11H,2-5,9-10,12H2,1H3,(H,16,17)","DTUQQRMAMIGOTM-UHFFFAOYSA-N" +"2640","CCCCCCCCC(=O)NCCC1=CC=CC=N1","[R1]C1=CC(=NC=C1)CCNC(=O)CCCCCCCC[R2]","262.397","262.204513452","4","19","1","2","1","10","41.99","C16H26N2O","InChI=1S/C16H26N2O/c1-2-3-4-5-6-7-11-16(19)18-14-12-15-10-8-9-13-17-15/h8-10,13H,2-7,11-12,14H2,1H3,(H,18,19)","BXZYHTILJVJNER-UHFFFAOYSA-N" +"2641","CCCCCCCCCCC(=O)NCCC1=CC=CC=N1","[R1]C1=CC(=NC=C1)CCNC(=O)CCCCCCCCCC[R2]","290.451","290.23581358","5.08","21","1","2","1","12","41.99","C18H30N2O","InChI=1S/C18H30N2O/c1-2-3-4-5-6-7-8-9-13-18(21)20-16-14-17-12-10-11-15-19-17/h10-12,15H,2-9,13-14,16H2,1H3,(H,20,21)","JBZZNWOQMSKYIQ-UHFFFAOYSA-N" +"2642","CCCCCCCCCCCCC(=O)NCCC1=CC=CC=N1","[R1]C1=CC(=NC=C1)CCNC(=O)CCCCCCCCCCCC[R2]","318.505","318.267113708","6.16","23","1","2","1","14","41.99","C20H34N2O","InChI=1S/C20H34N2O/c1-2-3-4-5-6-7-8-9-10-11-15-20(23)22-18-16-19-14-12-13-17-21-19/h12-14,17H,2-11,15-16,18H2,1H3,(H,22,23)","GDYJADOZMDWLEG-UHFFFAOYSA-N" +"2643","CCCCCCCCCCC(=O)NCCCNC1=CC=CC=N1","[R1]C1=CC(=NC=C1)NCCCNC(=O)CCCCCCCCCC[R2]","319.493","319.262362676","6.01","23","1","3","2","14","54.02","C19H33N3O","InChI=1S/C19H33N3O/c1-2-3-4-5-6-7-8-9-14-19(23)22-17-12-16-21-18-13-10-11-15-20-18/h10-11,13,15H,2-9,12,14,16-17H2,1H3,(H,20,21)(H,22,23)","VETDCSLKJYOQMK-UHFFFAOYSA-N" +"2644","CCCCCCCCCCN(C)CCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCN(C)CCCCCCCCCC[R2]","300.49","300.256549024","6.08","22","1","2","0","11","16.13","C20H32N2","InChI=1S/C20H32N2/c1-3-4-5-6-7-8-9-13-18-22(2)19-14-11-16-20-15-10-12-17-21-20/h10,12,15,17H,3-9,13-14,18-19H2,1-2H3","FZFWXUYOYWACHN-UHFFFAOYSA-N" +"2645","CCCCCCCCN1CCN(CCC#CC2=CC=CC=N2)CC1","[R1]C1=CC(=NC=C1)C#CCCN2CCN(CC2)CCCCCCCC[R2]","327.516","327.267448056","4.81","24","2","3","0","9","19.37","C21H33N3","InChI=1S/C21H33N3/c1-2-3-4-5-6-10-15-23-17-19-24(20-18-23)16-11-8-13-21-12-7-9-14-22-21/h7,9,12,14H,2-6,10-11,15-20H2,1H3","JBDMMXOZIFHILB-UHFFFAOYSA-N" +"2646","CCCCCCCCCCCN(C)CCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCN(C)CCCCCCCCCCC[R2]","314.517","314.272199088","6.62","23","1","2","0","12","16.13","C21H34N2","InChI=1S/C21H34N2/c1-3-4-5-6-7-8-9-10-14-19-23(2)20-15-12-17-21-16-11-13-18-22-21/h11,13,16,18H,3-10,14-15,19-20H2,1-2H3","BWUMPPDMEPACST-UHFFFAOYSA-N" +"2647","CCCCCCCCCN1CCN(CCC#CC2=CC=CC=N2)CC1","[R1]C1=CC(=NC=C1)C#CCCN2CCN(CC2)CCCCCCCCC[R2]","341.543","341.28309812","5.35","25","2","3","0","10","19.37","C22H35N3","InChI=1S/C22H35N3/c1-2-3-4-5-6-7-11-16-24-18-20-25(21-19-24)17-12-9-14-22-13-8-10-15-23-22/h8,10,13,15H,2-7,11-12,16-21H2,1H3","FBZDWYKPYCDHHX-UHFFFAOYSA-N" +"2648","CCOCCOCCC(=O)NCCN","[R1]CCOCCOCCC(=O)NCCN[R2]","204.27","204.1473925","-1.39","14","0","4","2","9","73.58","C9H20N2O3","InChI=1S/C9H20N2O3/c1-2-13-7-8-14-6-3-9(12)11-5-4-10/h2-8,10H2,1H3,(H,11,12)","NFOLWFVFINEBAX-UHFFFAOYSA-N" +"2649","CN1CCN(CCNC(=O)CCCCCCCNC(=O)CO)CC1","[R1]CN1CCN(CC1)CCNC(=O)CCCCCCCNC(=O)CO[R2]","342.484","342.263090948","0.14","24","1","5","3","12","84.91","C17H34N4O3","InChI=1S/C17H34N4O3/c1-20-11-13-21(14-12-20)10-9-19-16(23)7-5-3-2-4-6-8-18-17(24)15-22/h22H,2-15H2,1H3,(H,18,24)(H,19,23)","XJURWMARBXJDCT-UHFFFAOYSA-N" +"2650","CN1CCN(CCNC(=O)CCCCNC(=O)CO)CC1","[R1]CN1CCN(CC1)CCNC(=O)CCCCNC(=O)CO[R2]","300.403","300.216140756","-1.3","21","1","5","3","9","84.91","C14H28N4O3","InChI=1S/C14H28N4O3/c1-17-8-10-18(11-9-17)7-6-16-13(20)4-2-3-5-15-14(21)12-19/h19H,2-12H2,1H3,(H,15,21)(H,16,20)","YJGHZGRCHZEFDA-UHFFFAOYSA-N" +"2651","O=CNCCCCCCCNC(=O)CO","[R1]C(=O)NCCCCCCCNC(=O)CO[R2]","216.281","216.1473925","0.77","15","0","3","3","10","78.43","C10H20N2O3","InChI=1S/C10H20N2O3/c13-8-10(15)12-7-5-3-1-2-4-6-11-9-14/h9,13H,1-8H2,(H,11,14)(H,12,15)","VJPKHJDGTIYALB-UHFFFAOYSA-N" +"2652","NCCCCCCCCCC=O","[R1]NCCCCCCCCCC(=O)[R2]","171.284","171.162314292","1.96","12","0","2","1","9","43.09","C10H21NO","InChI=1S/C10H21NO/c11-9-7-5-3-1-2-4-6-8-10-12/h10H,1-9,11H2","XMIVZZVWXHLGDM-UHFFFAOYSA-N" +"2653","NCCOCCC=O","[R1]NCCOCCC(=O)[R2]","117.148","117.078978592","-1.43","8","0","3","1","5","52.32","C5H11NO2","InChI=1S/C5H11NO2/c6-2-5-8-4-1-3-7/h3H,1-2,4-6H2","FMMSVMUEFGAAEJ-UHFFFAOYSA-N" +"2654","NCCCCCCCCCCOCC=O","[R1]NCCCCCCCCCCOCC(=O)[R2]","215.337","215.18852904","2.26","15","0","3","1","12","52.32","C12H25NO2","InChI=1S/C12H25NO2/c13-9-7-5-3-1-2-4-6-8-11-15-12-10-14/h10H,1-9,11-13H2","WVVPGPRLZYEQGI-UHFFFAOYSA-N" +"2655","NCCCCCCCCCCCCOCC=O","[R1]NCCCCCCCCCCCCOCC(=O)[R2]","243.391","243.219829168","3.35","17","0","3","1","14","52.32","C14H29NO2","InChI=1S/C14H29NO2/c15-11-9-7-5-3-1-2-4-6-8-10-13-17-14-12-16/h12H,1-11,13-15H2","ICFVHIWUUZSJFS-UHFFFAOYSA-N" +"2656","NCCOCCOCCOCCOCCC=O","[R1]NCCOCCOCCOCCOCCC(=O)[R2]","249.307","249.157622836","-1.87","17","0","6","1","14","80.01","C11H23NO5","InChI=1S/C11H23NO5/c12-2-5-15-7-9-17-11-10-16-8-6-14-4-1-3-13/h3H,1-2,4-12H2","ORBOSPTWQGKEDA-UHFFFAOYSA-N" +"2657","O=CCCOCCOCCOCCOCCO","[R1]C(=O)CCOCCOCCOCCOCCO[R2]","250.291","250.141638424","-1.61","17","0","6","1","14","74.22","C11H22O6","InChI=1S/C11H22O6/c12-2-1-4-14-6-8-16-10-11-17-9-7-15-5-3-13/h2,13H,1,3-11H2","OSNXDYCWSVJEES-UHFFFAOYSA-N" +"2658","NCCN1CCCCC1","[R1]NCCN1CCC(CC1)[R2]","128.219","128.131348512","0.17","9","1","2","1","2","29.26","C7H16N2","InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2","CJNRGSHEMCMUOE-UHFFFAOYSA-N" +"2659","NCCCN1CCCCC1","[R1]NCCCN1CCC(CC1)[R2]","142.246","142.146998576","0.53","10","1","2","1","3","29.26","C8H18N2","InChI=1S/C8H18N2/c9-5-4-8-10-6-2-1-3-7-10/h1-9H2","JMUCXULQKPWSTJ-UHFFFAOYSA-N" +"2660","NCCCCN1CCCCC1","[R1]NCCCCN1CCC(CC1)[R2]","156.273","156.16264864","0.88","11","1","2","1","4","29.26","C9H20N2","InChI=1S/C9H20N2/c10-6-2-5-9-11-7-3-1-4-8-11/h1-10H2","ACOXURKIHJSMAC-UHFFFAOYSA-N" +"2661","NCCCCCN1CCCCC1","[R1]NCCCCCN1CCC(CC1)[R2]","170.3","170.178298704","1.24","12","1","2","1","5","29.26","C10H22N2","InChI=1S/C10H22N2/c11-7-3-1-4-8-12-9-5-2-6-10-12/h1-11H2","PXENHTLQNXTYRL-UHFFFAOYSA-N" +"2662","NCCCCCCN1CCCCC1","[R1]NCCCCCCN1CCC(CC1)[R2]","184.327","184.193948768","1.6","13","1","2","1","6","29.26","C11H24N2","InChI=1S/C11H24N2/c12-8-4-1-2-5-9-13-10-6-3-7-11-13/h1-12H2","ANSUHSUKCJJKJY-UHFFFAOYSA-N" +"2663","CC1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C[R2]","107.156","107.073499288","1.61","8","1","1","1","0","26.02","C7H9N","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","RZXMPPFPUUCRFN-UHFFFAOYSA-N" +"2664","CC1=CC=C(NCCN)C=C1","[R1]NCCNC1=CC=C(C=C1)C[R2]","150.225","150.115698448","1.33","11","1","2","2","3","38.05","C9H14N2","InChI=1S/C9H14N2/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5,11H,6-7,10H2,1H3","UIPLWQINWACIJY-UHFFFAOYSA-N" +"2665","CC1=CC=C(NCCCN)C=C1","[R1]NCCCNC1=CC=C(C=C1)C[R2]","164.252","164.131348512","2.24","12","1","2","2","4","38.05","C10H16N2","InChI=1S/C10H16N2/c1-9-3-5-10(6-4-9)12-8-2-7-11/h3-6,12H,2,7-8,11H2,1H3","SOTBGKWMYDKHIE-UHFFFAOYSA-N" +"2666","CC1=CC=C(NCCCCN)C=C1","[R1]NCCCCNC1=CC=C(C=C1)C[R2]","178.279","178.146998576","2.04","13","1","2","2","5","38.05","C11H18N2","InChI=1S/C11H18N2/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7,13H,2-3,8-9,12H2,1H3","ZDKJUMLQPSGHRW-UHFFFAOYSA-N" +"2667","CC1=CC=C(NCCCCCN)C=C1","[R1]NCCCCCNC1=CC=C(C=C1)C[R2]","192.306","192.16264864","2.4","14","1","2","2","6","38.05","C12H20N2","InChI=1S/C12H20N2/c1-11-5-7-12(8-6-11)14-10-4-2-3-9-13/h5-8,14H,2-4,9-10,13H2,1H3","WCUMGTDARBJAGD-UHFFFAOYSA-N" +"2668","CC1=CC=C(NCCCCCCN)C=C1","[R1]NCCCCCCNC1=CC=C(C=C1)C[R2]","206.333","206.178298704","2.76","15","1","2","2","7","38.05","C13H22N2","InChI=1S/C13H22N2/c1-12-6-8-13(9-7-12)15-11-5-3-2-4-10-14/h6-9,15H,2-5,10-11,14H2,1H3","DMYNMGUMNGBAGN-UHFFFAOYSA-N" +"2669","NCCN1CCC2(CCCCC2)CC1","[R1]NCCN1CCC2(CCC(CC2)[R2])CC1","196.338","196.193948768","2.41","14","2","2","1","2","29.26","C12H24N2","InChI=1S/C12H24N2/c13-8-11-14-9-6-12(7-10-14)4-2-1-3-5-12/h1-11,13H2","ZZNMKDXTNSHUCE-UHFFFAOYSA-N" +"2670","NCCN1CC2(CCCCC2)C1","[R1]NCCN1CC2(C1)CCC(CC2)[R2]","168.284","168.16264864","1.33","12","2","2","1","2","29.26","C10H20N2","InChI=1S/C10H20N2/c11-6-7-12-8-10(9-12)4-2-1-3-5-10/h1-9,11H2","UDOUHFGMPVRZMO-UHFFFAOYSA-N" +"2671","NCCN1CC(N2CCCCC2)C1","[R1]NCCN1CC(C1)N2CCC(CC2)[R2]","183.299","183.173547672","0.05","13","2","3","1","3","32.5","C10H21N3","InChI=1S/C10H21N3/c11-4-7-12-8-10(9-12)13-5-2-1-3-6-13/h10H,1-9,11H2","WDTUMVFZDCZHBV-UHFFFAOYSA-N" +"2672","CCN1CCNCC1","[R1]CCN1CCN(CC1)[R2]","114.192","114.115698448","-0.03","8","1","2","1","1","15.27","C6H14N2","InChI=1S/C6H14N2/c1-2-8-5-3-7-4-6-8/h7H,2-6H2,1H3","WGCYRFWNGRMRJA-UHFFFAOYSA-N" +"2674","CCC(=O)N1CC2(CNC2)C1","[R1]CCC(=O)N1CC2(C1)CN(C2)[R2]","154.213","154.110613068","-0.57","11","2","2","1","1","32.34","C8H14N2O","InChI=1S/C8H14N2O/c1-2-7(11)10-5-8(6-10)3-9-4-8/h9H,2-6H2,1H3","IKLYTMJASFRART-UHFFFAOYSA-N" +"2675","O=CCCCOCCC1=CN(CCCC=O)N=N1","[R1]C(=O)CCCOCCC1=CN(N=N1)CCCC(=O)[R2]","253.302","253.142641468","-0.65","18","1","6","0","11","74.08","C12H19N3O3","InChI=1S/C12H19N3O3/c16-7-2-1-6-15-11-12(13-14-15)5-10-18-9-4-3-8-17/h7-8,11H,1-6,9-10H2","BXLNGMNKKJLUED-UHFFFAOYSA-N" +"2676","O=CCCCCN1C=C(CCOCCCC=O)N=N1","[R1]C(=O)CCCOCCC1=CN(N=N1)CCCCC(=O)[R2]","267.329","267.158291532","-0.29","19","1","6","0","12","74.08","C13H21N3O3","InChI=1S/C13H21N3O3/c17-8-3-1-2-7-16-12-13(14-15-16)6-11-19-10-5-4-9-18/h8-9,12H,1-7,10-11H2","MRMODLAFVLBUFT-UHFFFAOYSA-N" +"2677","O=CCCCCCN1C=C(CCOCCCC=O)N=N1","[R1]C(=O)CCCOCCC1=CN(N=N1)CCCCCC(=O)[R2]","281.356","281.173941596","0.07","20","1","6","0","13","74.08","C14H23N3O3","InChI=1S/C14H23N3O3/c18-9-4-2-1-3-8-17-13-14(15-16-17)7-12-20-11-6-5-10-19/h9-10,13H,1-8,11-12H2","MDPOXPNOGKCVDU-UHFFFAOYSA-N" +"2678","O=CCCCCOCCC1=CN(CCCC=O)N=N1","[R1]C(=O)CCCCOCCC1=CN(N=N1)CCCC(=O)[R2]","267.329","267.158291532","-0.29","19","1","6","0","12","74.08","C13H21N3O3","InChI=1S/C13H21N3O3/c17-8-3-1-5-10-19-11-6-13-12-16(15-14-13)7-2-4-9-18/h8-9,12H,1-7,10-11H2","UTUGHDAZNDFRKF-UHFFFAOYSA-N" +"2679","O=CCCCCOCCC1=CN(CCCCC=O)N=N1","[R1]C(=O)CCCCOCCC1=CN(N=N1)CCCCC(=O)[R2]","281.356","281.173941596","0.07","20","1","6","0","13","74.08","C14H23N3O3","InChI=1S/C14H23N3O3/c18-9-4-1-3-8-17-13-14(15-16-17)7-12-20-11-6-2-5-10-19/h9-10,13H,1-8,11-12H2","UGSGJWWRYNNSQZ-UHFFFAOYSA-N" +"2680","O=CCCCCCN1C=C(CCOCCCCC=O)N=N1","[R1]C(=O)CCCCOCCC1=CN(N=N1)CCCCCC(=O)[R2]","295.383","295.18959166","0.42","21","1","6","0","14","74.08","C15H25N3O3","InChI=1S/C15H25N3O3/c19-10-5-2-1-4-9-18-14-15(16-17-18)8-13-21-12-7-3-6-11-20/h10-11,14H,1-9,12-13H2","LJLHIECSASNYGF-UHFFFAOYSA-N" +"2681","O=CCCCCCOCCC1=CN(CCCC=O)N=N1","[R1]C(=O)CCCCCOCCC1=CN(N=N1)CCCC(=O)[R2]","281.356","281.173941596","0.07","20","1","6","0","13","74.08","C14H23N3O3","InChI=1S/C14H23N3O3/c18-9-4-1-2-6-11-20-12-7-14-13-17(16-15-14)8-3-5-10-19/h9-10,13H,1-8,11-12H2","GOJGIWVOBOGYAZ-UHFFFAOYSA-N" +"2682","O=CCCCCCOCCC1=CN(CCCCC=O)N=N1","[R1]C(=O)CCCCCOCCC1=CN(N=N1)CCCCC(=O)[R2]","295.383","295.18959166","0.42","21","1","6","0","14","74.08","C15H25N3O3","InChI=1S/C15H25N3O3/c19-10-5-1-2-7-12-21-13-8-15-14-18(17-16-15)9-4-3-6-11-20/h10-11,14H,1-9,12-13H2","ROTCTBNTDDLWSZ-UHFFFAOYSA-N" +"2683","O=CCCCCCOCCC1=CN(CCCCCC=O)N=N1","[R1]C(=O)CCCCCOCCC1=CN(N=N1)CCCCCC(=O)[R2]","309.41","309.205241724","0.78","22","1","6","0","15","74.08","C16H27N3O3","InChI=1S/C16H27N3O3/c20-11-6-2-1-5-10-19-15-16(17-18-19)9-14-22-13-8-4-3-7-12-21/h11-12,15H,1-10,13-14H2","WZYHTBLRDBXRHW-UHFFFAOYSA-N" +"2684","CCCCCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCCCCC[R2]","199.338","199.19361442","3.01","14","1","2","1","6","23.47","C12H25NO","InChI=1S/C12H25NO/c1-2-3-4-5-6-9-13-10-7-12(14)8-11-13/h12,14H,2-11H2,1H3","IOFSVTTVKILGAE-UHFFFAOYSA-N" +"2685","C#CCCN1CCN(C(=O)N2CCN(CC)CC2)CC1","[R1]CCN1CCN(CC1)C(=O)N2CCN(CC2)CCC#C[R2]","278.4","278.210661452","0.3","20","2","3","0","3","30.03","C15H26N4O","InChI=1S/C15H26N4O/c1-3-5-6-17-9-13-19(14-10-17)15(20)18-11-7-16(4-2)8-12-18/h1H,4-14H2,2H3","DGGLJDRPPCNTQU-UHFFFAOYSA-N" +"2686","CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC","[R1]CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC[R2]","544.679","544.345877104","-1.18","37","0","12","0","34","110.76","C25H52O12","InChI=1S/C25H52O12/c1-3-27-6-7-29-10-11-31-14-15-33-18-19-35-22-23-37-25-24-36-21-20-34-17-16-32-13-12-30-9-8-28-5-4-26-2/h3-25H2,1-2H3","PCWXOJHGZFOVLB-UHFFFAOYSA-N" +"2687","CCCC(=O)NCCN1CCC2(CCN(C(=O)CN3C=CC=N3)CC2)OC1","[R1]C1=CN(N=C1)CC(=O)N2CCC3(CC2)CCN(CO3)CCNC(=O)CCC[R2]","377.489","377.242689852","0.49","27","3","6","1","7","79.7","C19H31N5O3","InChI=1S/C19H31N5O3/c1-2-4-17(25)20-9-14-22-11-5-19(27-16-22)6-12-23(13-7-19)18(26)15-24-10-3-8-21-24/h3,8,10H,2,4-7,9,11-16H2,1H3,(H,20,25)","YHHODFVKBWZWLM-UHFFFAOYSA-N" +"2688","CCC1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCC(CC2)CC[R2]","210.365","210.209598832","2.4","15","2","2","1","3","15.27","C13H26N2","InChI=1S/C13H26N2/c1-2-12-5-9-15(10-6-12)11-13-3-7-14-8-4-13/h12-14H,2-11H2,1H3","NJQSDJZYFICWJE-UHFFFAOYSA-N" +"2689","NC1=CC=C(C2=CC=CC=C2)C=C1","[R1]NC1=CC=C(C=C1)C2=CC=C(C=C2)[R2]","169.227","169.089149352","2.87","13","2","1","1","1","26.02","C12H11N","InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2","DMVOXQPQNTYEKQ-UHFFFAOYSA-N" +"2690","CCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCC[R2]","199.294","199.157228912","1.78","14","0","2","1","9","46.17","C11H21NO2","InChI=1S/C11H21NO2/c1-2-3-4-5-6-9-12-11(14)8-7-10-13/h10H,2-9H2,1H3,(H,12,14)","ADGITBPQMJKDSB-UHFFFAOYSA-N" +"2691","CCCCCCN1CCN(C(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)N1CCN(CC1)CCCCCC[R2]","254.374","254.199428072","1.24","18","1","3","0","8","40.62","C14H26N2O2","InChI=1S/C14H26N2O2/c1-2-3-4-5-8-15-9-11-16(12-10-15)14(18)7-6-13-17/h13H,2-12H2,1H3","AAKRTHNTCFZZEF-UHFFFAOYSA-N" +"2692","O=CCCC(=O)NCCOCCOCCOCC=O","[R1]C(=O)CCC(=O)NCCOCCOCCOCC(=O)[R2]","275.301","275.136887392","-2","19","0","6","1","14","90.93","C12H21NO6","InChI=1S/C12H21NO6/c14-4-1-2-12(16)13-3-6-17-8-10-19-11-9-18-7-5-15/h4-5H,1-3,6-11H2,(H,13,16)","JCGCZKOXGPRBAT-UHFFFAOYSA-N" +"2693","O=CCCC(=O)N1CCC(CC2CCNCC2)CC1","[R1]C(=O)CCC(=O)N1CCC(CC1)CC2CCN(CC2)[R2]","266.385","266.199428072","0.69","19","2","3","1","5","49.41","C15H26N2O2","InChI=1S/C15H26N2O2/c18-11-1-2-15(19)17-9-5-14(6-10-17)12-13-3-7-16-8-4-13/h11,13-14,16H,1-10,12H2","TYDMTTXFDQGSQI-UHFFFAOYSA-N" +"2694","C#CCCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCCC#C[R2]","237.343","237.172878976","2.36","17","0","2","1","11","46.17","C14H23NO2","InChI=1S/C14H23NO2/c1-2-3-4-5-6-7-8-9-12-15-14(17)11-10-13-16/h1,13H,3-12H2,(H,15,17)","OFIWAZUZUPLYMQ-UHFFFAOYSA-N" +"2695","COCCOCCOCCOC1=CC=CC=N1","[R1]C1=CC(=NC=C1)OCCOCCOCCOC[R2]","241.287","241.131408088","0.71","17","1","5","0","10","49.81","C12H19NO4","InChI=1S/C12H19NO4/c1-14-6-7-15-8-9-16-10-11-17-12-4-2-3-5-13-12/h2-5H,6-11H2,1H3","LEEWPECZZOKBOE-UHFFFAOYSA-N" +"2696","C1=CC=C(OCCOCCOCCOC2=NOC=C2)N=C1","[R1]C1=CC(=NC=C1)OCCOCCOCCOC2=NOC(=C2)[R2]","294.307","294.121571676","1.31","21","2","7","0","11","75.84","C14H18N2O5","InChI=1S/C14H18N2O5/c1-2-5-15-13(3-1)19-11-9-17-7-8-18-10-12-20-14-4-6-21-16-14/h1-6H,7-12H2","HKPKGKSXXMOROY-UHFFFAOYSA-N" +"2697","C1=CC=C(OCCN2CCN(CCOC3=NOC=C3)CC2)N=C1","[R1]C1=CC(=NC=C1)OCCN2CCN(CC2)CCOC3=NOC(=C3)[R2]","318.377","318.169190564","1.45","23","3","7","0","8","63.86","C16H22N4O3","InChI=1S/C16H22N4O3/c1-2-5-17-15(3-1)21-13-10-19-6-8-20(9-7-19)11-14-22-16-4-12-23-18-16/h1-5,12H,6-11,13-14H2","XYCLWRFXOGXFFB-UHFFFAOYSA-N" +"2698","C[C@@H]1CN(CCOC2=NOC=C2)CCN1CCOC1=CC=CC=N1","[R1]C1=CC(=NC=C1)OCCN2CCN(C[C@H]2C)CCOC3=NOC(=C3)[R2]","332.404","332.184840628","1.89","24","3","7","0","8","63.86","C17H24N4O3","InChI=1S/C17H24N4O3/c1-15-14-20(9-12-23-17-5-11-24-19-17)7-8-21(15)10-13-22-16-4-2-3-6-18-16/h2-6,11,15H,7-10,12-14H2,1H3/t15-/m1/s1","XEWDYOZNLAGOOZ-OAHLLOKOSA-N" +"2699","C[C@H]1CN(CCOC2=CC=CC=N2)CCN1CCOC1=NOC=C1","[R1]C1=CC(=NC=C1)OCCN2CCN([C@H](C2)C)CCOC3=NOC(=C3)[R2]","332.404","332.184840628","1.89","24","3","7","0","8","63.86","C17H24N4O3","InChI=1S/C17H24N4O3/c1-15-14-20(9-12-22-16-4-2-3-6-18-16)7-8-21(15)10-13-23-17-5-11-24-19-17/h2-6,11,15H,7-10,12-14H2,1H3/t15-/m0/s1","ANLVDPMAKXIPCK-HNNXBMFYSA-N" +"2700","C1=CC=C(O[C@H]2C[C@H](OC3CCN(CCOC4=NOC=C4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)OC3CCN(CC3)CCOC4=NOC(=C4)[R2]","359.426","359.18450628","2.67","26","4","7","0","8","69.85","C19H25N3O4","InChI=1S/C19H25N3O4/c1-2-7-20-18(3-1)26-17-13-16(14-17)25-15-4-8-22(9-5-15)10-12-23-19-6-11-24-21-19/h1-3,6-7,11,15-17H,4-5,8-10,12-14H2/t16-,17-","MGVZXXWXMAIOGE-QAQDUYKDSA-N" +"2701","C1=CC=C(O[C@H]2C[C@H](OC3CCN(CCN4CCN(C5=NOC=C5)CC4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)OC3CCN(CC3)CCN4CCN(CC4)C5=NOC(=C5)[R2]","427.549","427.258339916","2.63","31","5","8","0","8","67.1","C23H33N5O3","InChI=1S/C23H33N5O3/c1-2-7-24-23(3-1)31-21-17-20(18-21)30-19-4-8-26(9-5-19)10-11-27-12-14-28(15-13-27)22-6-16-29-25-22/h1-3,6-7,16,19-21H,4-5,8-15,17-18H2/t20-,21-","ZNUCLPZAZQBFLV-MEMLXQNLSA-N" +"2702","C1=CC=C(O[C@H]2C[C@H](OC3CCN(CC4CCN(C5=NOC=C5)CC4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)OC3CCN(CC3)CC4CCN(CC4)C5=NOC(=C5)[R2]","412.534","412.247440884","3.57","30","5","7","0","7","63.86","C23H32N4O3","InChI=1S/C23H32N4O3/c1-2-9-24-23(3-1)30-21-15-20(16-21)29-19-6-10-26(11-7-19)17-18-4-12-27(13-5-18)22-8-14-28-25-22/h1-3,8-9,14,18-21H,4-7,10-13,15-17H2/t20-,21-","IBSSGMBROSGKCD-MEMLXQNLSA-N" +"2703","C1=CC=C(O[C@H]2C[C@H](CN3CCC(CN4CCN(C5=NOC=C5)CC4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)CN3CCC(CC3)CN4CCN(CC4)C5=NOC(=C5)[R2]","411.55","411.263425296","3.16","30","5","7","0","7","57.87","C23H33N5O2","InChI=1S/C23H33N5O2/c1-2-7-24-23(3-1)30-21-15-20(16-21)18-26-8-4-19(5-9-26)17-27-10-12-28(13-11-27)22-6-14-29-25-22/h1-3,6-7,14,19-21H,4-5,8-13,15-18H2/t20-,21-","XWWVFPRABDLLOH-MEMLXQNLSA-N" +"2704","C1=CC=C(O[C@H]2C[C@H](OC3CCN(C4=NOC=C4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)OC3CCN(CC3)C4=NOC(=C4)[R2]","315.373","315.158291532","2.78","23","4","6","0","5","60.62","C17H21N3O3","InChI=1S/C17H21N3O3/c1-2-7-18-17(3-1)23-15-11-14(12-15)22-13-4-8-20(9-5-13)16-6-10-21-19-16/h1-3,6-7,10,13-15H,4-5,8-9,11-12H2/t14-,15-","RLJXSUZHARPAPV-SHTZXODSSA-N" +"2705","C1=CC=C(O[C@H]2C[C@H](CN3CCN(C4=NOC=C4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)CN3CCN(CC3)C4=NOC(=C4)[R2]","314.389","314.174275944","2.38","23","4","6","0","5","54.63","C17H22N4O2","InChI=1S/C17H22N4O2/c1-2-5-18-17(3-1)23-15-11-14(12-15)13-20-6-8-21(9-7-20)16-4-10-22-19-16/h1-5,10,14-15H,6-9,11-13H2/t14-,15-","QCMPEEMGWBNZHR-SHTZXODSSA-N" +"2706","C1=CC=C(OC2CCN(CC3CCN(C4=NOC=C4)CC3)CC2)N=C1","[R1]C1=CC(=NC=C1)OC2CCN(CC2)CC3CCN(CC3)C4=NOC(=C4)[R2]","342.443","342.205576072","3.09","25","4","6","0","5","54.63","C19H26N4O2","InChI=1S/C19H26N4O2/c1-2-9-20-19(3-1)25-17-6-10-22(11-7-17)15-16-4-12-23(13-5-16)18-8-14-24-21-18/h1-3,8-9,14,16-17H,4-7,10-13,15H2","VPUPLSBCANXENF-UHFFFAOYSA-N" +"2707","C(#CC1=CC=C(O[C@H]2C[C@H](OC3=CC=CC=N3)C2)C=N1)COC1=NOC=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)OC3=CN=C(C=C3)C#CCOC4=NOC(=C4)[R2]","363.373","363.121906024","3.05","27","4","7","0","6","79.5","C20H17N3O4","InChI=1S/C20H17N3O4/c1-2-9-21-19(5-1)27-18-12-17(13-18)26-16-7-6-15(22-14-16)4-3-10-24-20-8-11-25-23-20/h1-2,5-9,11,14,17-18H,10,12-13H2/t17-,18-","ZNILCUYWPCFISX-IYARVYRRSA-N" +"2708","CCCCCCCC(=O)NCCC","[R1]CCCCCCCC(=O)NCCC[R2]","185.311","185.177964356","3.43","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-6-7-8-9-11(13)12-10-4-2/h3-10H2,1-2H3,(H,12,13)","TYXIGPSABQDMPJ-UHFFFAOYSA-N" +"2709","CCC(=O)N1CCNCC1","[R1]CCC(=O)N1CCN(CC1)[R2]","142.202","142.110613068","-0.46","10","1","2","1","1","32.34","C7H14N2O","InChI=1S/C7H14N2O/c1-2-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3","YEQAMPOYHLICPF-UHFFFAOYSA-N" +"2710","CCCCC(=O)N1CCNCC1","[R1]CCCCC(=O)N1CCN(CC1)[R2]","170.256","170.141913196","0.44","12","1","2","1","3","32.34","C9H18N2O","InChI=1S/C9H18N2O/c1-2-3-4-9(12)11-7-5-10-6-8-11/h10H,2-8H2,1H3","ANEMDFCFHXKSHF-UHFFFAOYSA-N" +"2711","CCCCCC(=O)N1CCNCC1","[R1]CCCCCC(=O)N1CCN(CC1)[R2]","184.283","184.15756326","0.98","13","1","2","1","4","32.34","C10H20N2O","InChI=1S/C10H20N2O/c1-2-3-4-5-10(13)12-8-6-11-7-9-12/h11H,2-9H2,1H3","ZVWWNYWKAQNQTM-UHFFFAOYSA-N" +"2712","CCCCCCC(=O)N1CCNCC1","[R1]CCCCCCC(=O)N1CCN(CC1)[R2]","198.31","198.173213324","1.52","14","1","2","1","5","32.34","C11H22N2O","InChI=1S/C11H22N2O/c1-2-3-4-5-6-11(14)13-9-7-12-8-10-13/h12H,2-10H2,1H3","IDHKBYAENYRHIA-UHFFFAOYSA-N" +"2713","CCCCCCCCC(=O)N1CCNCC1","[R1]CCCCCCCCC(=O)N1CCN(CC1)[R2]","226.364","226.204513452","2.6","16","1","2","1","7","32.34","C13H26N2O","InChI=1S/C13H26N2O/c1-2-3-4-5-6-7-8-13(16)15-11-9-14-10-12-15/h14H,2-12H2,1H3","YTBUHNJZYYUMOW-UHFFFAOYSA-N" +"2714","O=C(C1=CC=CC=C1)N1CCNCC1","[R1]C1=CC=C(C=C1)C(=O)N2CCN(CC2)[R2]","190.246","190.110613068","0.73","14","2","2","1","1","32.34","C11H14N2O","InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2","VUNXBQRNMNVUMV-UHFFFAOYSA-N" +"2715","O=C(C1=CC=CC=C1)N1CCNCC1","[R1]C1=CC(=CC=C1)C(=O)N2CCN(CC2)[R2]","190.246","190.110613068","0.73","14","2","2","1","1","32.34","C11H14N2O","InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2","VUNXBQRNMNVUMV-UHFFFAOYSA-N" +"2716","O=C(C1=CC=CC=C1)N1CCNCC1","[R1]C1=CC=CC=C1C(=O)N2CCN(CC2)[R2]","190.246","190.110613068","0.73","14","2","2","1","1","32.34","C11H14N2O","InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2","VUNXBQRNMNVUMV-UHFFFAOYSA-N" +"2717","CC(N)C(=O)N1CCNCC1","[R1]CC(C(=O)N1CCN(CC1)[R2])N","157.217","157.1215121","-1.44","11","1","3","2","1","58.36","C7H15N3O","InChI=1S/C7H15N3O/c1-6(8)7(11)10-4-2-9-3-5-10/h6,9H,2-5,8H2,1H3","QHEOODFMEZZILH-UHFFFAOYSA-N" +"2718","O=C(NCCC(=O)N1CCNCC1)C1=CC=CC=C1","[R1]C1=CC=C(C=C1)C(=O)NCCC(=O)N2CCN(CC2)[R2]","261.325","261.147726848","-0.03","19","2","3","2","4","61.44","C14H19N3O2","InChI=1S/C14H19N3O2/c18-13(17-10-8-15-9-11-17)6-7-16-14(19)12-4-2-1-3-5-12/h1-5,15H,6-11H2,(H,16,19)","AAORKDSWORNGLL-UHFFFAOYSA-N" +"2719","O=C(NCCCCCC(=O)N1CCNCC1)C1=CC=CC=C1","[R1]C1=CC=C(C=C1)C(=O)NCCCCCC(=O)N2CCN(CC2)[R2]","303.406","303.19467704","1.05","22","2","3","2","7","61.44","C17H25N3O2","InChI=1S/C17H25N3O2/c21-16(20-13-11-18-12-14-20)9-5-2-6-10-19-17(22)15-7-3-1-4-8-15/h1,3-4,7-8,18H,2,5-6,9-14H2,(H,19,22)","AYFPGAKMIXKJAK-UHFFFAOYSA-N" +"2720","CN1CCNCC1","[R1]CN1CCN(CC1)[R2]","100.165","100.100048384","-0.39","7","1","2","1","0","15.27","C5H12N2","InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3","PVOAHINGSUIXLS-UHFFFAOYSA-N" +"2721","CC1CCCCC1","[R1]C[C@H]1CC[C@@H](CC1)[R2]","98.189","98.109550448","3.5","7","1","0","0","0","0","C7H14","InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3","UAEPNZWRGJTJPN-UHFFFAOYSA-N" +"2722","CN1CCC2(CCC2)CC1","[R1]C1CC2(C1)CCN(CC2)C[R2]","139.242","139.136099544","2.27","10","2","1","0","0","3.24","C9H17N","InChI=1S/C9H17N/c1-10-7-5-9(6-8-10)3-2-4-9/h2-8H2,1H3","XNPQAUGOBJQWOJ-UHFFFAOYSA-N" +"2723","CN1CCC2(CCCCC2)CC1","[R1]C1CCC2(CC1)CCN(CC2)C[R2]","167.296","167.167399672","3.35","12","2","1","0","0","3.24","C11H21N","InChI=1S/C11H21N/c1-12-9-7-11(8-10-12)5-3-2-4-6-11/h2-10H2,1H3","UDURNMDEDOQZDH-UHFFFAOYSA-N" +"2724","CCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CC[R2]","155.241","155.131014164","1.33","11","1","1","0","3","20.31","C9H17NO","InChI=1S/C9H17NO/c1-4-8(11)10(3)7-9(2)5-6-9/h4-7H2,1-3H3","PRGMVAIJYBIVSM-UHFFFAOYSA-N" +"2725","CCCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCCC[R2]","183.295","183.162314292","2.23","13","1","1","0","5","20.31","C11H21NO","InChI=1S/C11H21NO/c1-4-5-6-10(13)12(3)9-11(2)7-8-11/h4-9H2,1-3H3","XIAXBEKARHHWHB-UHFFFAOYSA-N" +"2726","CCCCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCCCC[R2]","197.322","197.177964356","2.77","14","1","1","0","6","20.31","C12H23NO","InChI=1S/C12H23NO/c1-4-5-6-7-11(14)13(3)10-12(2)8-9-12/h4-10H2,1-3H3","DWAXDWLEAUILPU-UHFFFAOYSA-N" +"2727","CCCCCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCCCCC[R2]","211.349","211.19361442","3.32","15","1","1","0","7","20.31","C13H25NO","InChI=1S/C13H25NO/c1-4-5-6-7-8-12(15)14(3)11-13(2)9-10-13/h4-11H2,1-3H3","VHKJHMHIXWVYPR-UHFFFAOYSA-N" +"2728","CCOCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)COCC[R2]","185.267","185.141578848","1.11","13","1","2","0","5","29.54","C10H19NO2","InChI=1S/C10H19NO2/c1-4-13-7-9(12)11(3)8-10(2)5-6-10/h4-8H2,1-3H3","SFWPRSBBBSMHFR-UHFFFAOYSA-N" +"2729","CCOCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCOCC[R2]","199.294","199.157228912","1.02","14","1","2","0","6","29.54","C11H21NO2","InChI=1S/C11H21NO2/c1-4-14-8-5-10(13)12(3)9-11(2)6-7-11/h4-9H2,1-3H3","FPJCAPAOHUMBLE-UHFFFAOYSA-N" +"2730","CCOCCOCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCOCCOCC[R2]","243.347","243.18344366","0.87","17","1","3","0","9","38.77","C13H25NO3","InChI=1S/C13H25NO3/c1-4-16-9-10-17-8-5-12(15)14(3)11-13(2)6-7-13/h4-11H2,1-3H3","BAWMILAETMOIDM-UHFFFAOYSA-N" +"2731","CCCCOCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)COCCCC[R2]","213.321","213.172878976","2","15","1","2","0","7","29.54","C12H23NO2","InChI=1S/C12H23NO2/c1-4-5-8-15-9-11(14)13(3)10-12(2)6-7-12/h4-10H2,1-3H3","RWKXCXKGHMWQOT-UHFFFAOYSA-N" +"2732","CCOCCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCCOCC[R2]","213.321","213.172878976","1.37","15","1","2","0","7","29.54","C12H23NO2","InChI=1S/C12H23NO2/c1-4-15-9-5-6-11(14)13(3)10-12(2)7-8-12/h4-10H2,1-3H3","SWNQRFHTROWUBK-UHFFFAOYSA-N" +"2733","C#CCCCCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCCCCC#C[R2]","221.344","221.177964356","2.81","16","1","1","0","7","20.31","C14H23NO","InChI=1S/C14H23NO/c1-4-5-6-7-8-9-13(16)15(3)12-14(2)10-11-14/h1H,5-12H2,2-3H3","XGYNAMXAHBGHKC-UHFFFAOYSA-N" +"2734","C#CCCOCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCOCCC#C[R2]","223.316","223.157228912","1.23","16","1","2","0","7","29.54","C13H21NO2","InChI=1S/C13H21NO2/c1-4-5-9-16-10-6-12(15)14(3)11-13(2)7-8-13/h1H,5-11H2,2-3H3","DPSDTKACNDXZRO-UHFFFAOYSA-N" +"2735","CN(CC1(C)CC1)C(=O)CCCCCCN","[R1]CC1(CC1)CN(C)C(=O)CCCCCCN[R2]","226.364","226.204513452","1.47","16","1","2","1","8","46.33","C13H26N2O","InChI=1S/C13H26N2O/c1-13(8-9-13)11-15(2)12(16)7-5-3-4-6-10-14/h3-11,14H2,1-2H3","BBLHGFHBMRVOCY-UHFFFAOYSA-N" +"2736","CCN1CCC(C(=O)N(C)CC2(C)CC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCN(CC2)CC[R2]","238.375","238.204513452","1.72","17","2","2","0","4","23.55","C14H26N2O","InChI=1S/C14H26N2O/c1-4-16-9-5-12(6-10-16)13(17)15(3)11-14(2)7-8-14/h12H,4-11H2,1-3H3","UTOOIISVVHPKKO-UHFFFAOYSA-N" +"2737","CN(CC1(C)CC1)C(=O)C1CCN(C2CCCCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCN(CC2)C3CCC(CC3)[R2]","292.467","292.251463644","3.17","21","3","2","0","4","23.55","C18H32N2O","InChI=1S/C18H32N2O/c1-18(10-11-18)14-19(2)17(21)15-8-12-20(13-9-15)16-6-4-3-5-7-16/h15-16H,3-14H2,1-2H3","GTNZIEZFTHPVNK-UHFFFAOYSA-N" +"2738","CN(CC1(C)CC1)C(=O)CCCOC1CCCCC1","[R1]CC1(CC1)CN(C)C(=O)CCCOC2CCC(CC2)[R2]","267.413","267.219829168","2.82","19","2","2","0","7","29.54","C16H29NO2","InChI=1S/C16H29NO2/c1-16(10-11-16)13-17(2)15(18)9-6-12-19-14-7-4-3-5-8-14/h14H,3-13H2,1-2H3","LEHQUJWAFOPTEN-UHFFFAOYSA-N" +"2739","CN(CC1(C)CC1)C(=O)CCCN(C)C1CCCCC1","[R1]CC1(CC1)CN(C)C(=O)CCCN(C)C2CCC(CC2)[R2]","280.456","280.251463644","3","20","2","2","0","7","23.55","C17H32N2O","InChI=1S/C17H32N2O/c1-17(11-12-17)14-19(3)16(20)10-7-13-18(2)15-8-5-4-6-9-15/h15H,4-14H2,1-3H3","IAJBXTYTHWWUNC-UHFFFAOYSA-N" +"2740","CN(CC1(C)CC1)C(=O)CCC(=O)N(C)C1CCCCC1","[R1]CC1(CC1)CN(C)C(=O)CCC(=O)N(C)C2CCC(CC2)[R2]","294.439","294.2307282","2.04","21","2","2","0","6","40.62","C17H30N2O2","InChI=1S/C17H30N2O2/c1-17(11-12-17)13-18(2)15(20)9-10-16(21)19(3)14-7-5-4-6-8-14/h14H,4-13H2,1-3H3","OOGDMMKDIXZAQQ-UHFFFAOYSA-N" +"2741","CN(CC1(C)CC1)C(=O)CN1CCN(C2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)CN2CCN(CC2)C3CCN(CC3)[R2]","308.47","308.257611644","0.87","22","3","4","1","5","38.82","C17H32N4O","InChI=1S/C17H32N4O/c1-17(5-6-17)14-19(2)16(22)13-20-9-11-21(12-10-20)15-3-7-18-8-4-15/h15,18H,3-14H2,1-2H3","VODSQLAASXFPCD-UHFFFAOYSA-N" +"2742","CN(CC1(C)CC1)C(=O)CN1CCN(C2CNC2)CC1","[R1]CC1(CC1)CN(C)C(=O)CN2CCN(CC2)C3CN(C3)[R2]","280.416","280.226311516","0.15","20","3","4","1","5","38.82","C15H28N4O","InChI=1S/C15H28N4O/c1-15(3-4-15)12-17(2)14(20)11-18-5-7-19(8-6-18)13-9-16-10-13/h13,16H,3-12H2,1-2H3","SKEMZTYQZKQQJL-UHFFFAOYSA-N" +"2743","CN(CC1(C)CC1)C(=O)CN1CCC(CN2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)CN2CCC(CC2)CN3CCN(CC3)[R2]","322.497","322.273261708","1.06","23","3","4","1","6","38.82","C18H34N4O","InChI=1S/C18H34N4O/c1-18(5-6-18)15-20(2)17(23)14-21-9-3-16(4-10-21)13-22-11-7-19-8-12-22/h16,19H,3-15H2,1-2H3","PSSAAJMVUUFYAW-UHFFFAOYSA-N" +"2744","CN(CC1(C)CC1)C(=O)CN1CCC(OC2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)CN2CCC(CC2)OC3CCN(CC3)[R2]","323.481","323.257277296","1.46","23","3","4","1","6","44.81","C18H33N3O2","InChI=1S/C18H33N3O2/c1-18(7-8-18)14-20(2)17(22)13-21-11-5-16(6-12-21)23-15-3-9-19-10-4-15/h15-16,19H,3-14H2,1-2H3","DNQBLCVLRRQEAW-UHFFFAOYSA-N" +"2745","CN(CC1(C)CC1)C(=O)C1CCC(N2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCC(CC2)N3CCN(CC3)[R2]","293.455","293.246712612","1.48","21","3","3","1","4","35.58","C17H31N3O","InChI=1S/C17H31N3O/c1-17(7-8-17)13-19(2)16(21)14-3-5-15(6-4-14)20-11-9-18-10-12-20/h14-15,18H,3-13H2,1-2H3","AAGVPGRIAATBKU-UHFFFAOYSA-N" +"2746","CN(CC1(C)CC1)C(=O)C1CCN(C2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCN(CC2)C3CCN(CC3)[R2]","293.455","293.246712612","1.48","21","3","3","1","4","35.58","C17H31N3O","InChI=1S/C17H31N3O/c1-17(7-8-17)13-19(2)16(21)14-5-11-20(12-6-14)15-3-9-18-10-4-15/h14-15,18H,3-13H2,1-2H3","OIHFSHHBFKKWIT-UHFFFAOYSA-N" +"2747","CN(CC1(C)CC1)C(=O)C1CCN(C(=O)C2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCN(CC2)C(=O)C3CCN(CC3)[R2]","321.465","321.241627232","0.84","23","3","3","1","4","52.65","C18H31N3O2","InChI=1S/C18H31N3O2/c1-18(7-8-18)13-20(2)16(22)15-5-11-21(12-6-15)17(23)14-3-9-19-10-4-14/h14-15,19H,3-13H2,1-2H3","KWUBALCLSXSHBG-UHFFFAOYSA-N" +"2748","CN(CC1(C)CC1)C(=O)C1CCC(NC2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCC(CC2)NC3CCN(CC3)[R2]","307.482","307.262362676","1.8","22","3","3","2","5","44.37","C18H33N3O","InChI=1S/C18H33N3O/c1-18(9-10-18)13-21(2)17(22)14-3-5-15(6-4-14)20-16-7-11-19-12-8-16/h14-16,19-20H,3-13H2,1-2H3","JGXVFLNGEVEDCA-UHFFFAOYSA-N" +"2749","CN(CC1(C)CC1)C(=O)C1CCC(OC2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCC(CC2)OC3CCN(CC3)[R2]","308.466","308.246378264","2.08","22","3","3","1","5","41.57","C18H32N2O2","InChI=1S/C18H32N2O2/c1-18(9-10-18)13-20(2)17(21)14-3-5-15(6-4-14)22-16-7-11-19-12-8-16/h14-16,19H,3-13H2,1-2H3","HHSTVIIUVQPURG-UHFFFAOYSA-N" +"2750","CN(CC1(C)CC1)C(=O)CCCCCCO","[R1]CC1(CC1)CN(C)C(=O)CCCCCCO[R2]","227.348","227.18852904","1.73","16","1","2","1","8","40.54","C13H25NO2","InChI=1S/C13H25NO2/c1-13(8-9-13)11-14(2)12(16)7-5-3-4-6-10-15/h15H,3-11H2,1-2H3","NIRYNEYIXPYPSM-UHFFFAOYSA-N" +"2751","CCC1=CC=C(NC(C)=O)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)C[R2]","163.22","163.099714036","1.9","12","1","1","1","2","29.1","C10H13NO","InChI=1S/C10H13NO/c1-3-9-4-6-10(7-5-9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)","HOPWGOFWAPWHDS-UHFFFAOYSA-N" +"2752","CCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCC[R2]","191.274","191.131014164","2.72","14","1","1","1","4","29.1","C12H17NO","InChI=1S/C12H17NO/c1-3-5-12(14)13-11-8-6-10(4-2)7-9-11/h6-9H,3-5H2,1-2H3,(H,13,14)","QHNZLTOFZFYWHB-UHFFFAOYSA-N" +"2753","O=CCN1CCN(C(=O)CO)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CO[R2]","186.211","186.100442308","-1.59","13","1","4","1","3","60.85","C8H14N2O3","InChI=1S/C8H14N2O3/c11-6-5-9-1-3-10(4-2-9)8(13)7-12/h6,12H,1-5,7H2","GVTKHLKBVZWZOW-UHFFFAOYSA-N" +"2754","CCCOC=O","[R1]CCCOC(=O)[R2]","88.106","88.052429496","0.57","6","0","2","0","3","26.3","C4H8O2","InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3","KFNNIILCVOLYIR-UHFFFAOYSA-N" +"2755","CCCCOC=O","[R1]CCCCOC(=O)[R2]","102.133","102.06807956","0.96","7","0","2","0","4","26.3","C5H10O2","InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3","NMJJFJNHVMGPGM-UHFFFAOYSA-N" +"2756","CCCCCOC=O","[R1]CCCCCOC(=O)[R2]","116.16","116.083729624","1.35","8","0","2","0","5","26.3","C6H12O2","InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3","DIQMPQMYFZXDAX-UHFFFAOYSA-N" +"2757","CCCCCCOC=O","[R1]CCCCCCOC(=O)[R2]","130.187","130.099379688","1.74","9","0","2","0","6","26.3","C7H14O2","InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3","OUGPMNMLWKSBRI-UHFFFAOYSA-N" +"2758","CCOCCOCCOCCOC=O","[R1]CCOCCOCCOCCOC(=O)[R2]","206.238","206.115423676","0.23","14","0","5","0","11","53.99","C9H18O5","InChI=1S/C9H18O5/c1-2-11-3-4-12-5-6-13-7-8-14-9-10/h9H,2-8H2,1H3","NRYWTFACSYJTBW-UHFFFAOYSA-N" +"2759","CCOCCOCCOCCOCCOC=O","[R1]CCOCCOCCOCCOCCOC(=O)[R2]","250.291","250.141638424","0.25","17","0","6","0","14","63.22","C11H22O6","InChI=1S/C11H22O6/c1-2-13-3-4-14-5-6-15-7-8-16-9-10-17-11-12/h11H,2-10H2,1H3","VDWGMQNJAZSDKA-UHFFFAOYSA-N" +"2760","O=COCCOC=O","[R1]C(=O)OCCOC(=O)[R2]","118.088","118.026608672","-0.67","8","0","4","0","5","52.6","C4H6O4","InChI=1S/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2","IKCQWKJZLSDDSS-UHFFFAOYSA-N" +"2761","O=COCCOCCOC=O","[R1]C(=O)OCCOCCOC(=O)[R2]","162.141","162.05282342","-0.65","11","0","5","0","8","61.83","C6H10O5","InChI=1S/C6H10O5/c7-5-10-3-1-9-2-4-11-6-8/h5-6H,1-4H2","JGJDTAFZUXGTQS-UHFFFAOYSA-N" +"2762","O=COCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOC(=O)[R2]","206.194","206.079038168","-0.63","14","0","6","0","11","71.06","C8H14O6","InChI=1S/C8H14O6/c9-7-13-5-3-11-1-2-12-4-6-14-8-10/h7-8H,1-6H2","LPESYAYNMKQFKW-UHFFFAOYSA-N" +"2763","O=COCCOCCOCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOCCOCCOC(=O)[R2]","294.3","294.131467664","-0.6","20","0","8","0","17","89.52","C12H22O8","InChI=1S/C12H22O8/c13-11-19-9-7-17-5-3-15-1-2-16-4-6-18-8-10-20-12-14/h11-12H,1-10H2","JBAXBZGQUOEQEB-UHFFFAOYSA-N" +"2764","O=COCCOCCOCCOCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOCCOCCOCCOC(=O)[R2]","338.353","338.157682412","-0.58","23","0","9","0","20","98.75","C14H26O9","InChI=1S/C14H26O9/c15-13-22-11-9-20-7-5-18-3-1-17-2-4-19-6-8-21-10-12-23-14-16/h13-14H,1-12H2","FDNQADRIROJTIS-UHFFFAOYSA-N" +"2765","CCCCCCCOC=O","[R1]CCCCCCCOC(=O)[R2]","144.214","144.115029752","2.13","10","0","2","0","7","26.3","C8H16O2","InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3","XEAMDSXSXYAICO-UHFFFAOYSA-N" +"2766","CCCCCCCCOC=O","[R1]CCCCCCCCOC(=O)[R2]","158.241","158.130679816","2.52","11","0","2","0","8","26.3","C9H18O2","InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3","AVBRYQRTMPHARE-UHFFFAOYSA-N" +"2767","CCCCCCCCCOC=O","[R1]CCCCCCCCCOC(=O)[R2]","172.268","172.14632988","2.91","12","0","2","0","9","26.3","C10H20O2","InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-12-10-11/h10H,2-9H2,1H3","MOGJOLMSQWGXPA-UHFFFAOYSA-N" +"2768","CCCCCCCCCCOC=O","[R1]CCCCCCCCCCOC(=O)[R2]","186.295","186.161979944","3.3","13","0","2","0","10","26.3","C11H22O2","InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3","BCLJZFLDSCTULJ-UHFFFAOYSA-N" +"2769","CCCCCCCCCCCOC=O","[R1]CCCCCCCCCCCOC(=O)[R2]","200.322","200.177630008","3.69","14","0","2","0","11","26.3","C12H24O2","InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13/h12H,2-11H2,1H3","OASFNORBKVGDRW-UHFFFAOYSA-N" +"2770","CCCCCCCCCCCCOC=O","[R1]CCCCCCCCCCCCOC(=O)[R2]","214.349","214.193280072","4.08","15","0","2","0","12","26.3","C13H26O2","InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h13H,2-12H2,1H3","WPSGFSPBRBRLIQ-UHFFFAOYSA-N" +"2771","CCOCCOCCOCCOCCOCCOC=O","[R1]CCOCCOCCOCCOCCOCCOC(=O)[R2]","294.344","294.167853172","0.26","20","0","7","0","17","72.45","C13H26O7","InChI=1S/C13H26O7/c1-2-15-3-4-16-5-6-17-7-8-18-9-10-19-11-12-20-13-14/h13H,2-12H2,1H3","HJVQUQHXMRXDKL-UHFFFAOYSA-N" +"2772","CCOCCCOC=O","[R1]CCOCCCOC(=O)[R2]","132.159","132.078644244","0.59","9","0","3","0","6","35.53","C6H12O3","InChI=1S/C6H12O3/c1-2-8-4-3-5-9-6-7/h6H,2-5H2,1H3","KMZVRRMSIMRTLJ-UHFFFAOYSA-N" +"2773","CCOCCCCOC=O","[R1]CCOCCCCOC(=O)[R2]","146.186","146.094294308","0.98","10","0","3","0","7","35.53","C7H14O3","InChI=1S/C7H14O3/c1-2-9-5-3-4-6-10-7-8/h7H,2-6H2,1H3","UMUARCVQYPJCFH-UHFFFAOYSA-N" +"2774","CCOCCCCCOC=O","[R1]CCOCCCCCOC(=O)[R2]","160.213","160.109944372","1.37","11","0","3","0","8","35.53","C8H16O3","InChI=1S/C8H16O3/c1-2-10-6-4-3-5-7-11-8-9/h8H,2-7H2,1H3","GGPJCEQMSYBTGL-UHFFFAOYSA-N" +"2775","CCCOCCOC=O","[R1]CCCOCCOC(=O)[R2]","132.159","132.078644244","0.59","9","0","3","0","6","35.53","C6H12O3","InChI=1S/C6H12O3/c1-2-3-8-4-5-9-6-7/h6H,2-5H2,1H3","SCWNVZTWXMKFJJ-UHFFFAOYSA-N" +"2776","CCCOCCCOC=O","[R1]CCCOCCCOC(=O)[R2]","146.186","146.094294308","0.98","10","0","3","0","7","35.53","C7H14O3","InChI=1S/C7H14O3/c1-2-4-9-5-3-6-10-7-8/h7H,2-6H2,1H3","SNUDHFQHXFTBPS-UHFFFAOYSA-N" +"2777","CCCOCCCCOC=O","[R1]CCCOCCCCOC(=O)[R2]","160.213","160.109944372","1.37","11","0","3","0","8","35.53","C8H16O3","InChI=1S/C8H16O3/c1-2-5-10-6-3-4-7-11-8-9/h8H,2-7H2,1H3","LJNIGGFLIKOTHZ-UHFFFAOYSA-N" +"2778","CCCOCCCCCOC=O","[R1]CCCOCCCCCOC(=O)[R2]","174.24","174.125594436","1.76","12","0","3","0","9","35.53","C9H18O3","InChI=1S/C9H18O3/c1-2-6-11-7-4-3-5-8-12-9-10/h9H,2-8H2,1H3","FSUQPVHYEMDLPI-UHFFFAOYSA-N" +"2779","CCCCOCCOC=O","[R1]CCCCOCCOC(=O)[R2]","146.186","146.094294308","0.98","10","0","3","0","7","35.53","C7H14O3","InChI=1S/C7H14O3/c1-2-3-4-9-5-6-10-7-8/h7H,2-6H2,1H3","FAZSOJFTOSWHIW-UHFFFAOYSA-N" +"2780","CCCCOCCCOC=O","[R1]CCCCOCCCOC(=O)[R2]","160.213","160.109944372","1.37","11","0","3","0","8","35.53","C8H16O3","InChI=1S/C8H16O3/c1-2-3-5-10-6-4-7-11-8-9/h8H,2-7H2,1H3","ZBPWQCDPLOWIKW-UHFFFAOYSA-N" +"2781","CCCCOCCCCOC=O","[R1]CCCCOCCCCOC(=O)[R2]","174.24","174.125594436","1.76","12","0","3","0","9","35.53","C9H18O3","InChI=1S/C9H18O3/c1-2-3-6-11-7-4-5-8-12-9-10/h9H,2-8H2,1H3","NLAAPWOEVLXWCX-UHFFFAOYSA-N" +"2782","CCCCOCCCCCOC=O","[R1]CCCCOCCCCCOC(=O)[R2]","188.267","188.1412445","2.15","13","0","3","0","10","35.53","C10H20O3","InChI=1S/C10H20O3/c1-2-3-7-12-8-5-4-6-9-13-10-11/h10H,2-9H2,1H3","JFIJMSJLXZVQNE-UHFFFAOYSA-N" +"2783","CCCCCOCCOC=O","[R1]CCCCCOCCOC(=O)[R2]","160.213","160.109944372","1.37","11","0","3","0","8","35.53","C8H16O3","InChI=1S/C8H16O3/c1-2-3-4-5-10-6-7-11-8-9/h8H,2-7H2,1H3","WWGQZMMRJISYCH-UHFFFAOYSA-N" +"2784","CCCCCOCCCOC=O","[R1]CCCCCOCCCOC(=O)[R2]","174.24","174.125594436","1.76","12","0","3","0","9","35.53","C9H18O3","InChI=1S/C9H18O3/c1-2-3-4-6-11-7-5-8-12-9-10/h9H,2-8H2,1H3","LCBIZBXDFPSWNB-UHFFFAOYSA-N" +"2785","CCCCCOCCCCOC=O","[R1]CCCCCOCCCCOC(=O)[R2]","188.267","188.1412445","2.15","13","0","3","0","10","35.53","C10H20O3","InChI=1S/C10H20O3/c1-2-3-4-7-12-8-5-6-9-13-10-11/h10H,2-9H2,1H3","RVEBRKLXMYRKFO-UHFFFAOYSA-N" +"2786","CCCCCOCCCCCOC=O","[R1]CCCCCOCCCCCOC(=O)[R2]","202.294","202.156894564","2.54","14","0","3","0","11","35.53","C11H22O3","InChI=1S/C11H22O3/c1-2-3-5-8-13-9-6-4-7-10-14-11-12/h11H,2-10H2,1H3","WGDWBGSSZHNECN-UHFFFAOYSA-N" +"2787","CCCOCCOCCOC=O","[R1]CCCOCCOCCOC(=O)[R2]","176.212","176.104858992","0.6","12","0","4","0","9","44.76","C8H16O4","InChI=1S/C8H16O4/c1-2-3-10-4-5-11-6-7-12-8-9/h8H,2-7H2,1H3","QIDVMEZBOGVMJR-UHFFFAOYSA-N" +"2788","CCCOCCOOCCOCCOC=O","[R1]CCCOCCOOCCOCCOC(=O)[R2]","236.264","236.12598836","0.55","16","0","6","0","13","63.22","C10H20O6","InChI=1S/C10H20O6/c1-2-3-12-6-8-15-16-9-7-13-4-5-14-10-11/h10H,2-9H2,1H3","LTJNJVPHGBTZND-UHFFFAOYSA-N" +"2789","CCCOCCOOCCOOCCOCCOC=O","[R1]CCCOCCOOCCOOCCOCCOC(=O)[R2]","296.316","296.147117728","0.5","20","0","8","0","17","81.68","C12H24O8","InChI=1S/C12H24O8/c1-2-3-14-6-8-17-19-10-11-20-18-9-7-15-4-5-16-12-13/h12H,2-11H2,1H3","IRHKWOSNCWKLPF-UHFFFAOYSA-N" +"2790","CCCCOCCOCCOC=O","[R1]CCCCOCCOCCOC(=O)[R2]","190.239","190.120509056","0.99","13","0","4","0","10","44.76","C9H18O4","InChI=1S/C9H18O4/c1-2-3-4-11-5-6-12-7-8-13-9-10/h9H,2-8H2,1H3","ZGBYWRMVBJLHAO-UHFFFAOYSA-N" +"2791","CCCCOCCOOCCOCCOC=O","[R1]CCCCOCCOOCCOCCOC(=O)[R2]","250.291","250.141638424","0.94","17","0","6","0","14","63.22","C11H22O6","InChI=1S/C11H22O6/c1-2-3-4-13-7-9-16-17-10-8-14-5-6-15-11-12/h11H,2-10H2,1H3","PCKWUSMGURZLRN-UHFFFAOYSA-N" +"2792","CCCCOCCOOCCOOCCOCCOC=O","[R1]CCCCOCCOOCCOOCCOCCOC(=O)[R2]","310.343","310.162767792","0.89","21","0","8","0","18","81.68","C13H26O8","InChI=1S/C13H26O8/c1-2-3-4-15-7-9-18-20-11-12-21-19-10-8-16-5-6-17-13-14/h13H,2-12H2,1H3","PUABQECFRQKZGZ-UHFFFAOYSA-N" +"2793","CCCCCOCCOCCOC=O","[R1]CCCCCOCCOCCOC(=O)[R2]","204.266","204.13615912","1.38","14","0","4","0","11","44.76","C10H20O4","InChI=1S/C10H20O4/c1-2-3-4-5-12-6-7-13-8-9-14-10-11/h10H,2-9H2,1H3","JKYZDJMGKDPRDO-UHFFFAOYSA-N" +"2794","CCCCCOCCOOCCOCCOC=O","[R1]CCCCCOCCOOCCOCCOC(=O)[R2]","264.318","264.157288488","1.33","18","0","6","0","15","63.22","C12H24O6","InChI=1S/C12H24O6/c1-2-3-4-5-14-8-10-17-18-11-9-15-6-7-16-12-13/h12H,2-11H2,1H3","KGSOHBJOCNJHIQ-UHFFFAOYSA-N" +"2795","CCCCCOCCOOCCOOCCOCCOC=O","[R1]CCCCCOCCOOCCOOCCOCCOC(=O)[R2]","324.37","324.178417856","1.28","22","0","8","0","19","81.68","C14H28O8","InChI=1S/C14H28O8/c1-2-3-4-5-16-8-10-19-21-12-13-22-20-11-9-17-6-7-18-14-15/h14H,2-13H2,1H3","NGWISJKFIQNSEU-UHFFFAOYSA-N" +"2796","CCCCCCOCCOCCOC=O","[R1]CCCCCCOCCOCCOC(=O)[R2]","218.293","218.151809184","1.77","15","0","4","0","12","44.76","C11H22O4","InChI=1S/C11H22O4/c1-2-3-4-5-6-13-7-8-14-9-10-15-11-12/h11H,2-10H2,1H3","GCNTVPUMIBRIHY-UHFFFAOYSA-N" +"2797","CCCCCCOCCOOCCOCCOC=O","[R1]CCCCCCOCCOOCCOCCOC(=O)[R2]","278.345","278.172938552","1.72","19","0","6","0","16","63.22","C13H26O6","InChI=1S/C13H26O6/c1-2-3-4-5-6-15-9-11-18-19-12-10-16-7-8-17-13-14/h13H,2-12H2,1H3","VIKCMZYXLZBSOB-UHFFFAOYSA-N" +"2798","CCCCCCOCCOOCCOOCCOCCOC=O","[R1]CCCCCCOCCOOCCOOCCOCCOC(=O)[R2]","338.397","338.19406792","1.67","23","0","8","0","20","81.68","C15H30O8","InChI=1S/C15H30O8/c1-2-3-4-5-6-17-9-11-20-22-13-14-23-21-12-10-18-7-8-19-15-16/h15H,2-14H2,1H3","PQSFVVBNKITTKQ-UHFFFAOYSA-N" +"2799","CC(C)OC=O","[R1]CC(C)OC(=O)[R2]","88.106","88.052429496","0.57","6","0","2","0","2","26.3","C4H8O2","InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3","RMOUBSOVHSONPZ-UHFFFAOYSA-N" +"2800","CCC(C)OC=O","[R1]CCC(C)OC(=O)[R2]","102.133","102.06807956","0.96","7","0","2","0","3","26.3","C5H10O2","InChI=1S/C5H10O2/c1-3-5(2)7-4-6/h4-5H,3H2,1-2H3","OAEQYDZVVPONKW-UHFFFAOYSA-N" +"2801","CCCC(C)OC=O","[R1]CCCC(C)OC(=O)[R2]","116.16","116.083729624","1.35","8","0","2","0","4","26.3","C6H12O2","InChI=1S/C6H12O2/c1-3-4-6(2)8-5-7/h5-6H,3-4H2,1-2H3","JNRQSKFTIYCDIP-UHFFFAOYSA-N" +"2802","CC(C)COC=O","[R1]C(C)(C)COC(=O)[R2]","102.133","102.06807956","0.82","7","0","2","0","3","26.3","C5H10O2","InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3","AVMSWPWPYJVYKY-UHFFFAOYSA-N" +"2803","CC(C)CCOC=O","[R1]C(C)(C)CCOC(=O)[R2]","116.16","116.083729624","1.21","8","0","2","0","4","26.3","C6H12O2","InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3","XKYICAQFSCFURC-UHFFFAOYSA-N" +"2804","CCC(CC)OC=O","[R1]CCC(CC)OC(=O)[R2]","116.16","116.083729624","1.35","8","0","2","0","4","26.3","C6H12O2","InChI=1S/C6H12O2/c1-3-6(4-2)8-5-7/h5-6H,3-4H2,1-2H3","YMJOAYHERILFIM-UHFFFAOYSA-N" +"2805","CC(C)CCCOC=O","[R1]CC(C)CCCOC(=O)[R2]","130.187","130.099379688","1.6","9","0","2","0","5","26.3","C7H14O2","InChI=1S/C7H14O2/c1-7(2)4-3-5-9-6-8/h6-7H,3-5H2,1-2H3","ZITKBAJYMFFEGN-UHFFFAOYSA-N" +"2806","CCC(C)CCOC=O","[R1]CCC(C)CCOC(=O)[R2]","130.187","130.099379688","1.6","9","0","2","0","5","26.3","C7H14O2","InChI=1S/C7H14O2/c1-3-7(2)4-5-9-6-8/h6-7H,3-5H2,1-2H3","XVTXGTMFTKXDJM-UHFFFAOYSA-N" +"2807","O=COCOC=O","[R1]C(=O)OCOC(=O)[R2]","104.061","104.010958608","-0.71","7","0","4","0","4","52.6","C3H4O4","InChI=1S/C3H4O4/c4-1-6-3-7-2-5/h1-2H,3H2","PRJDJMAAFPHJFM-UHFFFAOYSA-N" +"2808","O=COCCCOC=O","[R1]C(=O)OCCCOC(=O)[R2]","132.115","132.042258736","-0.28","9","0","4","0","6","52.6","C5H8O4","InChI=1S/C5H8O4/c6-4-8-2-1-3-9-5-7/h4-5H,1-3H2","AIUGKPMSYJIEKV-UHFFFAOYSA-N" +"2809","O=COCCCCOC=O","[R1]C(=O)OCCCCOC(=O)[R2]","146.142","146.0579088","0.11","10","0","4","0","7","52.6","C6H10O4","InChI=1S/C6H10O4/c7-5-9-3-1-2-4-10-6-8/h5-6H,1-4H2","OOPRGQQMVMBKMD-UHFFFAOYSA-N" +"2810","O=COCCCCCOC=O","[R1]C(=O)OCCCCCOC(=O)[R2]","160.169","160.073558864","0.5","11","0","4","0","8","52.6","C7H12O4","InChI=1S/C7H12O4/c8-6-10-4-2-1-3-5-11-7-9/h6-7H,1-5H2","UFUBXBNNMWIXNH-UHFFFAOYSA-N" +"2811","O=COCCCCCCOC=O","[R1]C(=O)OCCCCCCOC(=O)[R2]","174.196","174.089208928","0.89","12","0","4","0","9","52.6","C8H14O4","InChI=1S/C8H14O4/c9-7-11-5-3-1-2-4-6-12-8-10/h7-8H,1-6H2","WOEKTVBXNOBEFH-UHFFFAOYSA-N" +"2812","O=COCCCCCCCOC=O","[R1]C(=O)OCCCCCCCOC(=O)[R2]","188.223","188.104858992","1.28","13","0","4","0","10","52.6","C9H16O4","InChI=1S/C9H16O4/c10-8-12-6-4-2-1-3-5-7-13-9-11/h8-9H,1-7H2","RDIKNDQYKWYAHJ-UHFFFAOYSA-N" +"2813","O=COCCCCCCCCOC=O","[R1]C(=O)OCCCCCCCCOC(=O)[R2]","202.25","202.120509056","1.67","14","0","4","0","11","52.6","C10H18O4","InChI=1S/C10H18O4/c11-9-13-7-5-3-1-2-4-6-8-14-10-12/h9-10H,1-8H2","WQKLUERGZXTGGX-UHFFFAOYSA-N" +"2814","O=COCCCCCCCCCOC=O","[R1]C(=O)OCCCCCCCCCOC(=O)[R2]","216.277","216.13615912","2.06","15","0","4","0","12","52.6","C11H20O4","InChI=1S/C11H20O4/c12-10-14-8-6-4-2-1-3-5-7-9-15-11-13/h10-11H,1-9H2","BNJBVBJUIABNCR-UHFFFAOYSA-N" +"2815","O=COCCCCCCCCCCOC=O","[R1]C(=O)OCCCCCCCCCCOC(=O)[R2]","230.304","230.151809184","2.45","16","0","4","0","13","52.6","C12H22O4","InChI=1S/C12H22O4/c13-11-15-9-7-5-3-1-2-4-6-8-10-16-12-14/h11-12H,1-10H2","FVEWRYUZWRKNLX-UHFFFAOYSA-N" +"2816","O=COCCCCCCCCCCCOC=O","[R1]C(=O)OCCCCCCCCCCCOC(=O)[R2]","244.331","244.167459248","2.84","17","0","4","0","14","52.6","C13H24O4","InChI=1S/C13H24O4/c14-12-16-10-8-6-4-2-1-3-5-7-9-11-17-13-15/h12-13H,1-11H2","XUYQBRUTZWRWED-UHFFFAOYSA-N" +"2817","O=COCCCCCCCCCCCCOC=O","[R1]C(=O)OCCCCCCCCCCCCOC(=O)[R2]","258.358","258.183109312","3.23","18","0","4","0","15","52.6","C14H26O4","InChI=1S/C14H26O4/c15-13-17-11-9-7-5-3-1-2-4-6-8-10-12-18-14-16/h13-14H,1-12H2","WDEUDQXXWHSMAO-UHFFFAOYSA-N" +"2818","O=COCCOCCOCCOCCOCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOCCOCCOCCOCCOC(=O)[R2]","382.406","382.18389716","-0.57","26","0","10","0","23","107.98","C16H30O10","InChI=1S/C16H30O10/c17-15-25-13-11-23-9-7-21-5-3-19-1-2-20-4-6-22-8-10-24-12-14-26-16-18/h15-16H,1-14H2","QRSFAVKVLMJVFK-UHFFFAOYSA-N" +"2819","O=COCCOCCOCCOCCOCCOCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC(=O)[R2]","426.459","426.210111908","-0.55","29","0","11","0","26","117.21","C18H34O11","InChI=1S/C18H34O11/c19-17-28-15-13-26-11-9-24-7-5-22-3-1-21-2-4-23-6-8-25-10-12-27-14-16-29-18-20/h17-18H,1-16H2","SUKGNFNAWJGZPQ-UHFFFAOYSA-N" +"2820","O=COCCOCCOCCOCCOCCOCCOCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)[R2]","470.512","470.236326656","-0.53","32","0","12","0","29","126.44","C20H38O12","InChI=1S/C20H38O12/c21-19-31-17-15-29-13-11-27-9-7-25-5-3-23-1-2-24-4-6-26-8-10-28-12-14-30-16-18-32-20-22/h19-20H,1-18H2","UZWXSNJISLLSJL-UHFFFAOYSA-N" +"2821","O=COCCCCOCCOC=O","[R1]C(=O)OCCCCOCCOC(=O)[R2]","190.195","190.084123548","0.13","13","0","5","0","10","61.83","C8H14O5","InChI=1S/C8H14O5/c9-7-12-4-2-1-3-11-5-6-13-8-10/h7-8H,1-6H2","VHYLIVUCRVSMBS-UHFFFAOYSA-N" +"2822","O=COCCCCOCCOCCOC=O","[R1]C(=O)OCCCCOCCOCCOC(=O)[R2]","234.248","234.110338296","0.15","16","0","6","0","13","71.06","C10H18O6","InChI=1S/C10H18O6/c11-9-15-4-2-1-3-13-5-6-14-7-8-16-10-12/h9-10H,1-8H2","HMBFFPDFTOYIND-UHFFFAOYSA-N" +"2823","O=COCCCCOCCOCCOCCOC=O","[R1]C(=O)OCCCCOCCOCCOCCOC(=O)[R2]","278.301","278.136553044","0.16","19","0","7","0","16","80.29","C12H22O7","InChI=1S/C12H22O7/c13-11-18-4-2-1-3-15-5-6-16-7-8-17-9-10-19-12-14/h11-12H,1-10H2","UYEGLRSQEOTNSC-UHFFFAOYSA-N" +"2824","O=COCCCCCCOCCOC=O","[R1]C(=O)OCCCCCCOCCOC(=O)[R2]","218.249","218.115423676","0.91","15","0","5","0","12","61.83","C10H18O5","InChI=1S/C10H18O5/c11-9-14-6-4-2-1-3-5-13-7-8-15-10-12/h9-10H,1-8H2","IWYKANZEIXLTLS-UHFFFAOYSA-N" +"2825","O=COCCCCCCOCCOCCOC=O","[R1]C(=O)OCCCCCCOCCOCCOC(=O)[R2]","262.302","262.141638424","0.93","18","0","6","0","15","71.06","C12H22O6","InChI=1S/C12H22O6/c13-11-17-6-4-2-1-3-5-15-7-8-16-9-10-18-12-14/h11-12H,1-10H2","ZUBKWURIUGRHAH-UHFFFAOYSA-N" +"2826","O=COCCCCCCOCCOCCOCCOC=O","[R1]C(=O)OCCCCCCOCCOCCOCCOC(=O)[R2]","306.355","306.167853172","0.94","21","0","7","0","18","80.29","C14H26O7","InChI=1S/C14H26O7/c15-13-20-6-4-2-1-3-5-17-7-8-18-9-10-19-11-12-21-14-16/h13-14H,1-12H2","YOWHWCNUJZFVCQ-UHFFFAOYSA-N" +"2827","O=COCCCCCCCCOCCOC=O","[R1]C(=O)OCCCCCCCCOCCOC(=O)[R2]","246.303","246.146723804","1.69","17","0","5","0","14","61.83","C12H22O5","InChI=1S/C12H22O5/c13-11-16-8-6-4-2-1-3-5-7-15-9-10-17-12-14/h11-12H,1-10H2","JASXTJYJTWLQMW-UHFFFAOYSA-N" +"2828","O=COCCCCCCCCOCCOCCOC=O","[R1]C(=O)OCCCCCCCCOCCOCCOC(=O)[R2]","290.356","290.172938552","1.71","20","0","6","0","17","71.06","C14H26O6","InChI=1S/C14H26O6/c15-13-19-8-6-4-2-1-3-5-7-17-9-10-18-11-12-20-14-16/h13-14H,1-12H2","VZLVOXPOMWKEHO-UHFFFAOYSA-N" +"2829","O=COCCCCCCCCOCCOCCOCCOC=O","[R1]C(=O)OCCCCCCCCOCCOCCOCCOC(=O)[R2]","334.409","334.1991533","1.72","23","0","7","0","20","80.29","C16H30O7","InChI=1S/C16H30O7/c17-15-22-8-6-4-2-1-3-5-7-19-9-10-20-11-12-21-13-14-23-16-18/h15-16H,1-14H2","RHDYBUCUZPAQKS-UHFFFAOYSA-N" +"2830","O=COCCCCCCCCCCOCCOC=O","[R1]C(=O)OCCCCCCCCCCOCCOC(=O)[R2]","274.357","274.178023932","2.47","19","0","5","0","16","61.83","C14H26O5","InChI=1S/C14H26O5/c15-13-18-10-8-6-4-2-1-3-5-7-9-17-11-12-19-14-16/h13-14H,1-12H2","MCAHSGOJSQXXHG-UHFFFAOYSA-N" +"2831","O=COCCCCCCCCCCOCCOCCOC=O","[R1]C(=O)OCCCCCCCCCCOCCOCCOC(=O)[R2]","318.41","318.20423868","2.49","22","0","6","0","19","71.06","C16H30O6","InChI=1S/C16H30O6/c17-15-21-10-8-6-4-2-1-3-5-7-9-19-11-12-20-13-14-22-16-18/h15-16H,1-14H2","FVMBYEQICYDVRL-UHFFFAOYSA-N" +"2832","O=COCCCCCCCCCCOCCOCCOCCOC=O","[R1]C(=O)OCCCCCCCCCCOCCOCCOCCOC(=O)[R2]","362.463","362.230453428","2.5","25","0","7","0","22","80.29","C18H34O7","InChI=1S/C18H34O7/c19-17-24-10-8-6-4-2-1-3-5-7-9-21-11-12-22-13-14-23-15-16-25-18-20/h17-18H,1-16H2","PCJKGADXSJESKO-UHFFFAOYSA-N" +"2833","O=COCCCOCCOC=O","[R1]C(=O)OCCOCCCOC(=O)[R2]","176.168","176.068473484","-0.26","12","0","5","0","9","61.83","C7H12O5","InChI=1S/C7H12O5/c8-6-11-3-1-2-10-4-5-12-7-9/h6-7H,1-5H2","VQIFKPZAEXEUSP-UHFFFAOYSA-N" +"2834","O=COCCCOCCCOC=O","[R1]C(=O)OCCCOCCCOC(=O)[R2]","190.195","190.084123548","0.13","13","0","5","0","10","61.83","C8H14O5","InChI=1S/C8H14O5/c9-7-12-5-1-3-11-4-2-6-13-8-10/h7-8H,1-6H2","VCFZAHKPZKGYCV-UHFFFAOYSA-N" +"2835","O=COCCCCOCCCOC=O","[R1]C(=O)OCCCOCCCCOC(=O)[R2]","204.222","204.099773612","0.52","14","0","5","0","11","61.83","C9H16O5","InChI=1S/C9H16O5/c10-8-13-5-2-1-4-12-6-3-7-14-9-11/h8-9H,1-7H2","OLKKEVSSWMTCMK-UHFFFAOYSA-N" +"2836","O=COCCCCOCCCCOC=O","[R1]C(=O)OCCCCOCCCCOC(=O)[R2]","218.249","218.115423676","0.91","15","0","5","0","12","61.83","C10H18O5","InChI=1S/C10H18O5/c11-9-14-7-3-1-5-13-6-2-4-8-15-10-12/h9-10H,1-8H2","JUWXGRTWWSEXNU-UHFFFAOYSA-N" +"2837","CCCOCCOCOC=O","[R1]CCCOCCOCOC(=O)[R2]","162.185","162.089208928","0.56","11","0","4","0","8","44.76","C7H14O4","InChI=1S/C7H14O4/c1-2-3-9-4-5-10-7-11-6-8/h6H,2-5,7H2,1H3","UUHRBSPMWBAGRW-UHFFFAOYSA-N" +"2838","CCCOCCOOCCOCOC=O","[R1]CCCOCCOOCCOCOC(=O)[R2]","222.237","222.110338296","0.51","15","0","6","0","12","63.22","C9H18O6","InChI=1S/C9H18O6/c1-2-3-11-4-6-14-15-7-5-12-9-13-8-10/h8H,2-7,9H2,1H3","GKWPEMSWMNIEBI-UHFFFAOYSA-N" +"2839","CCCOCCOOCCOOCCOCOC=O","[R1]CCCOCCOOCCOOCCOCOC(=O)[R2]","282.289","282.131467664","0.46","19","0","8","0","16","81.68","C11H22O8","InChI=1S/C11H22O8/c1-2-3-13-4-6-16-18-8-9-19-17-7-5-14-11-15-10-12/h10H,2-9,11H2,1H3","RKFMLRBJYMUCHS-UHFFFAOYSA-N" +"2840","CCCOCCOOCCOOCCOOCCOCOC=O","[R1]CCCOCCOOCCOOCCOOCCOCOC(=O)[R2]","342.341","342.152597032","0.4","23","0","10","0","20","100.14","C13H26O10","InChI=1S/C13H26O10/c1-2-3-15-4-6-18-20-8-10-22-23-11-9-21-19-7-5-16-13-17-12-14/h12H,2-11,13H2,1H3","GMZHVVTYZJHARO-UHFFFAOYSA-N" +"2841","CCCCOCCOCOC=O","[R1]CCCCOCCOCOC(=O)[R2]","176.212","176.104858992","0.95","12","0","4","0","9","44.76","C8H16O4","InChI=1S/C8H16O4/c1-2-3-4-10-5-6-11-8-12-7-9/h7H,2-6,8H2,1H3","OAMPAPHTQHQVRC-UHFFFAOYSA-N" +"2842","CCCCOCCOOCCOCOC=O","[R1]CCCCOCCOOCCOCOC(=O)[R2]","236.264","236.12598836","0.9","16","0","6","0","13","63.22","C10H20O6","InChI=1S/C10H20O6/c1-2-3-4-12-5-7-15-16-8-6-13-10-14-9-11/h9H,2-8,10H2,1H3","FWHHBOKYZCMYEP-UHFFFAOYSA-N" +"2843","CCCCOCCOOCCOOCCOCOC=O","[R1]CCCCOCCOOCCOOCCOCOC(=O)[R2]","296.316","296.147117728","0.85","20","0","8","0","17","81.68","C12H24O8","InChI=1S/C12H24O8/c1-2-3-4-14-5-7-17-19-9-10-20-18-8-6-15-12-16-11-13/h11H,2-10,12H2,1H3","QAAPRIXQQNIOTF-UHFFFAOYSA-N" +"2844","CCCCOCCOOCCOOCCOOCCOCOC=O","[R1]CCCCOCCOOCCOOCCOOCCOCOC(=O)[R2]","356.368","356.168247096","0.79","24","0","10","0","21","100.14","C14H28O10","InChI=1S/C14H28O10/c1-2-3-4-16-5-7-19-21-9-11-23-24-12-10-22-20-8-6-17-14-18-13-15/h13H,2-12,14H2,1H3","HQAJKQUVFFSENY-UHFFFAOYSA-N" +"2845","CCCCCOCCOCOC=O","[R1]CCCCCOCCOCOC(=O)[R2]","190.239","190.120509056","1.34","13","0","4","0","10","44.76","C9H18O4","InChI=1S/C9H18O4/c1-2-3-4-5-11-6-7-12-9-13-8-10/h8H,2-7,9H2,1H3","CDEJEPAHIIMNOA-UHFFFAOYSA-N" +"2846","CCCCCOCCOOCCOCOC=O","[R1]CCCCCOCCOOCCOCOC(=O)[R2]","250.291","250.141638424","1.29","17","0","6","0","14","63.22","C11H22O6","InChI=1S/C11H22O6/c1-2-3-4-5-13-6-8-16-17-9-7-14-11-15-10-12/h10H,2-9,11H2,1H3","VZOPPTRSDCKXNG-UHFFFAOYSA-N" +"2847","CCCCCOCCOOCCOOCCOCOC=O","[R1]CCCCCOCCOOCCOOCCOCOC(=O)[R2]","310.343","310.162767792","1.24","21","0","8","0","18","81.68","C13H26O8","InChI=1S/C13H26O8/c1-2-3-4-5-15-6-8-18-20-10-11-21-19-9-7-16-13-17-12-14/h12H,2-11,13H2,1H3","ALFLBHKQGKPRQG-UHFFFAOYSA-N" +"2848","CCCCCOCCOOCCOOCCOOCCOCOC=O","[R1]CCCCCOCCOOCCOOCCOOCCOCOC(=O)[R2]","370.395","370.18389716","1.18","25","0","10","0","22","100.14","C15H30O10","InChI=1S/C15H30O10/c1-2-3-4-5-17-6-8-20-22-10-12-24-25-13-11-23-21-9-7-18-15-19-14-16/h14H,2-13,15H2,1H3","NLRVMYHLXHAPFN-UHFFFAOYSA-N" diff --git a/CupOFMoCA-PROTAC/docs/ARTIFACTS.md b/CupOFMoCA-PROTAC/docs/ARTIFACTS.md new file mode 100644 index 0000000000000000000000000000000000000000..8972c49685e8aa353a61c2809f4328ae2a3be829 --- /dev/null +++ b/CupOFMoCA-PROTAC/docs/ARTIFACTS.md @@ -0,0 +1,42 @@ +# Model artifacts + +Every local artifact the PROTAC pipeline loads. Run `python scripts/verify_release.py` +to check byte counts, SHA-256 hashes and private-path hygiene. The machine-readable +manifest is `docs/artifacts.json`. + +| Artifact | Purpose | Size | SHA-256 | +|---|---|---:|---| +| `checkpoints/protac_linker_finetune/epoch=99-v1.ckpt` | DeFoG generator, fine-tuned on PROTAC-DB linkers | 255,211,895 B | `8cfb48d9f5b3bcabb28c4dce7548e1a792494c48f05150a1b262b5215c1da78f` | +| `src/classifier/protac_linker_clf.pkl` | linker classifier (generic) | 128,117 B | `fa667025962d132ce9f2ebf8f2dc49752416ed154792ca0c87344335fa714462` | +| `src/classifier/protac_linker_clf_BRD9VHL.pkl` | linker classifier (BRD9VHL) | 28,117 B | `eae385be1576fec674b8a537e50b56e1ab1fc47599a82ae277912d958c0b7d6f` | +| `src/classifier/protac_linker_clf_CDK6CRBN.pkl` | linker classifier (CDK6CRBN) | 30,035 B | `85bd40599d82c5cc8a35cc844d12d1066a0d4699bcc7e229937e1fe1d3daad3d` | +| `src/classifier/protac_linker_clf_ErlotinibVHL.pkl` | linker classifier (ErlotinibVHL) | 26,397 B | `e031d310829c7d196887e2fd077eff95be445ed1984516540ac69308c26384ee` | +| `src/classifier/protac_linker_clf_amine.pkl` | linker classifier (amine) | 76,524 B | `e0e851f41a004ea26e3b66caef83bf6ab4fa2229447427ab996e8a195c0df2d2` | +| `src/classifier/protac_linker_clf_amino_acid.pkl` | linker classifier (amino_acid) | 188,080 B | `2558addea35da16ddf82affaf68ea9046bc5b9b3d307f6ee668c117df2798428` | +| `src/degrademaster/data/case_study/arcrbn_pocket_graph.pt` | ARCRBN pocket graph | 35,405 B | `98f70b82b731760b2b25b9ae0e7b1a917a88fd215f2ba4e61cf1654207d137e3` | +| `src/degrademaster/data/case_study/brd4_pocket_graph.pt` | BRD4 pocket graph | 15,675 B | `8dbda805c329bc5804d95983acaf4260e712bfa8fefcc5f39d76b4d2cd3583b9` | +| `src/degrademaster/data/case_study/brd9_pocket_graph.pt` | BRD9 pocket graph | 201,019 B | `89346178dfdc8fd277c57d08293a903133a263b1206184224cf250f71ad8f3a0` | +| `src/degrademaster/data/case_study/cdk6crbn_pocket_graph.pt` | CDK6CRBN pocket graph | 32,607 B | `0193874c2150e40a2e8c7a6b4eddf1c9b1768ac0573716b0fbf79e365de62310` | +| `src/degrademaster/data/case_study/crbn_pocket_graph.pt` | CRBN pocket graph | 25,467 B | `6e4e8e6756a343379118150370061f1b781d36f1bc681693d6d7fd8a8d0bce12` | +| `src/degrademaster/data/case_study/egfr_pocket_graph.pt` | EGFR pocket graph | 32,602 B | `5d86cd0d80363bab3c2835aefa817181cd96b2e0c14b35c55e384cf8e9dc64c1` | +| `src/degrademaster/data/case_study/krasvhl_pocket_graph.pt` | KRASVHL pocket graph | 25,686 B | `79efc62c546142277c6cba995d7926ca0dc3b600c2e98cce766519054243284c` | +| `src/degrademaster/data/case_study/processed/ligase_pocket.pt` | VHL E3 pocket graph (collated) | 419,524 B | `3b35bb97bddce48ccc5ebddbdb435a98654b94f569441cf6f8bc66e3a11e4d38` | +| `src/degrademaster/data/case_study/arcrbn_target_feature.npy` | 30-d feature vector | 368 B | `9ef6c2c04f54c6585cdac4e3d0ffb38c15ba7d1912a29f25f6a4967c7e13799e` | +| `src/degrademaster/data/case_study/brd4_target_feature.npy` | 30-d feature vector | 368 B | `28a1903da353ff6a92c4d4b8828e66e7264bcd4f07a27329d2f898cf000f63e4` | +| `src/degrademaster/data/case_study/brd4crbn_target_feature.npy` | 30-d feature vector | 368 B | `28a1903da353ff6a92c4d4b8828e66e7264bcd4f07a27329d2f898cf000f63e4` | +| `src/degrademaster/data/case_study/brd9_target_feature.npy` | 30-d feature vector | 368 B | `dbe5d7e51907b44396a891a574010544f9e7461c09618d940fe26ddf59ef8473` | +| `src/degrademaster/data/case_study/cdk6crbn_target_feature.npy` | 30-d feature vector | 368 B | `4da1adf39d018d61cd80a67f5950eaf734b425b69690a157c392d792b020712a` | +| `src/degrademaster/data/case_study/crbn_e3_feature.npy` | 30-d feature vector | 368 B | `71f830577fd901b6be42b9bb8f02f12e25245aefafac709d0b68910dfa8214db` | +| `src/degrademaster/data/case_study/egfr_target_feature.npy` | 30-d feature vector | 368 B | `c31f02bfeb6ce63b0fcf41a7b235556dc2b76ab6054626116c08434a29b639de` | +| `src/degrademaster/data/case_study/krasvhl_target_feature.npy` | 30-d feature vector | 368 B | `51d50af89f905b6a4eb1f1d2b90d9ca8a2ee7e7dbace16fdab56e159f2c0385f` | +| `src/degrademaster/data/case_study/vhl_e3_feature_egfr.npy` | 30-d feature vector | 368 B | `aca7d4ba3f95a2d903e542f761c3d448323d7ff8a9e1d58e58d9b8bd55d0a74a` | +| `src/degrademaster/data/PROTAC/name.json` | PROTAC-DB entry table (property windows, similarity) | 3,419,093 B | `bbe5ffe734f416ecf153f4ab42a17c6a3a86a79cfcb0faa5a5f13a672733d575` | +| `data/linker.csv` | PROTAC-DB derived linker table | 703,569 B | `73e4be1680fe9e2e2cf7256ff3fa9423a9a7e480d9b1baa529081a2bc89ac5b1` | + +DegradeMaster and EGFR-PROPK are published upstream without a license and are therefore +not redistributed; `python scripts/fetch_third_party.py` retrieves them at the commits +used for the paper. Their absence is reported, not failed, by the verifier. + +The ORCA graphlet-counting C++ sources bundled with upstream DeFoG are excluded: they +carry no license header and are unused by the PROTAC pipeline. + diff --git a/CupOFMoCA-PROTAC/docs/artifacts.json b/CupOFMoCA-PROTAC/docs/artifacts.json new file mode 100644 index 0000000000000000000000000000000000000000..5848a751fc94260a1b5d7ea88695b62d8d8d1e11 --- /dev/null +++ b/CupOFMoCA-PROTAC/docs/artifacts.json @@ -0,0 +1,132 @@ +[ + { + "path": "checkpoints/protac_linker_finetune/epoch=99-v1.ckpt", + "bytes": 255211895, + "sha256": "8cfb48d9f5b3bcabb28c4dce7548e1a792494c48f05150a1b262b5215c1da78f" + }, + { + "path": "src/classifier/protac_linker_clf.pkl", + "bytes": 128117, + "sha256": "fa667025962d132ce9f2ebf8f2dc49752416ed154792ca0c87344335fa714462" + }, + { + "path": "src/classifier/protac_linker_clf_BRD9VHL.pkl", + "bytes": 28117, + "sha256": "eae385be1576fec674b8a537e50b56e1ab1fc47599a82ae277912d958c0b7d6f" + }, + { + "path": "src/classifier/protac_linker_clf_CDK6CRBN.pkl", + "bytes": 30035, + "sha256": "85bd40599d82c5cc8a35cc844d12d1066a0d4699bcc7e229937e1fe1d3daad3d" + }, + { + "path": "src/classifier/protac_linker_clf_ErlotinibVHL.pkl", + "bytes": 26397, + "sha256": "e031d310829c7d196887e2fd077eff95be445ed1984516540ac69308c26384ee" + }, + { + "path": "src/classifier/protac_linker_clf_amine.pkl", + "bytes": 76524, + "sha256": "e0e851f41a004ea26e3b66caef83bf6ab4fa2229447427ab996e8a195c0df2d2" + }, + { + "path": "src/classifier/protac_linker_clf_amino_acid.pkl", + "bytes": 188080, + "sha256": "2558addea35da16ddf82affaf68ea9046bc5b9b3d307f6ee668c117df2798428" + }, + { + "path": "src/degrademaster/data/case_study/arcrbn_pocket_graph.pt", + "bytes": 35405, + "sha256": "98f70b82b731760b2b25b9ae0e7b1a917a88fd215f2ba4e61cf1654207d137e3" + }, + { + "path": "src/degrademaster/data/case_study/brd4_pocket_graph.pt", + "bytes": 15675, + "sha256": "8dbda805c329bc5804d95983acaf4260e712bfa8fefcc5f39d76b4d2cd3583b9" + }, + { + "path": "src/degrademaster/data/case_study/brd9_pocket_graph.pt", + "bytes": 201019, + "sha256": "89346178dfdc8fd277c57d08293a903133a263b1206184224cf250f71ad8f3a0" + }, + { + "path": "src/degrademaster/data/case_study/cdk6crbn_pocket_graph.pt", + "bytes": 32607, + "sha256": "0193874c2150e40a2e8c7a6b4eddf1c9b1768ac0573716b0fbf79e365de62310" + }, + { + "path": "src/degrademaster/data/case_study/crbn_pocket_graph.pt", + "bytes": 25467, + "sha256": "6e4e8e6756a343379118150370061f1b781d36f1bc681693d6d7fd8a8d0bce12" + }, + { + "path": "src/degrademaster/data/case_study/egfr_pocket_graph.pt", + "bytes": 32602, + "sha256": "5d86cd0d80363bab3c2835aefa817181cd96b2e0c14b35c55e384cf8e9dc64c1" + }, + { + "path": "src/degrademaster/data/case_study/krasvhl_pocket_graph.pt", + "bytes": 25686, + "sha256": "79efc62c546142277c6cba995d7926ca0dc3b600c2e98cce766519054243284c" + }, + { + "path": "src/degrademaster/data/case_study/processed/ligase_pocket.pt", + "bytes": 419524, + "sha256": "3b35bb97bddce48ccc5ebddbdb435a98654b94f569441cf6f8bc66e3a11e4d38" + }, + { + "path": "src/degrademaster/data/case_study/arcrbn_target_feature.npy", + "bytes": 368, + "sha256": "9ef6c2c04f54c6585cdac4e3d0ffb38c15ba7d1912a29f25f6a4967c7e13799e" + }, + { + "path": "src/degrademaster/data/case_study/brd4_target_feature.npy", + "bytes": 368, + "sha256": "28a1903da353ff6a92c4d4b8828e66e7264bcd4f07a27329d2f898cf000f63e4" + }, + { + "path": "src/degrademaster/data/case_study/brd4crbn_target_feature.npy", + "bytes": 368, + "sha256": "28a1903da353ff6a92c4d4b8828e66e7264bcd4f07a27329d2f898cf000f63e4" + }, + { + "path": "src/degrademaster/data/case_study/brd9_target_feature.npy", + "bytes": 368, + "sha256": "dbe5d7e51907b44396a891a574010544f9e7461c09618d940fe26ddf59ef8473" + }, + { + "path": "src/degrademaster/data/case_study/cdk6crbn_target_feature.npy", + "bytes": 368, + "sha256": "4da1adf39d018d61cd80a67f5950eaf734b425b69690a157c392d792b020712a" + }, + { + "path": "src/degrademaster/data/case_study/crbn_e3_feature.npy", + "bytes": 368, + "sha256": "71f830577fd901b6be42b9bb8f02f12e25245aefafac709d0b68910dfa8214db" + }, + { + "path": "src/degrademaster/data/case_study/egfr_target_feature.npy", + "bytes": 368, + "sha256": "c31f02bfeb6ce63b0fcf41a7b235556dc2b76ab6054626116c08434a29b639de" + }, + { + "path": "src/degrademaster/data/case_study/krasvhl_target_feature.npy", + "bytes": 368, + "sha256": "51d50af89f905b6a4eb1f1d2b90d9ca8a2ee7e7dbace16fdab56e159f2c0385f" + }, + { + "path": "src/degrademaster/data/case_study/vhl_e3_feature_egfr.npy", + "bytes": 368, + "sha256": "aca7d4ba3f95a2d903e542f761c3d448323d7ff8a9e1d58e58d9b8bd55d0a74a" + }, + { + "path": "src/degrademaster/data/PROTAC/name.json", + "bytes": 3419093, + "sha256": "bbe5ffe734f416ecf153f4ab42a17c6a3a86a79cfcb0faa5a5f13a672733d575" + }, + { + "path": "data/linker.csv", + "bytes": 703569, + "sha256": "73e4be1680fe9e2e2cf7256ff3fa9423a9a7e480d9b1baa529081a2bc89ac5b1" + } +] diff --git a/CupOFMoCA-PROTAC/environment.yml b/CupOFMoCA-PROTAC/environment.yml new file mode 100644 index 0000000000000000000000000000000000000000..033cccccb43088c4a5ff71afd5b66f13d808cd67 --- /dev/null +++ b/CupOFMoCA-PROTAC/environment.yml @@ -0,0 +1,36 @@ +name: defog +channels: + - conda-forge + - nvidia + - pytorch +dependencies: + - python=3.9 + - rdkit=2023.03.2 + - graph-tool=2.45 + - pytorch==2.4.0 + - pytorch-cuda=12.1 + - psi4=1.9.1 + - pip=24.2 + - pip: + - ipykernel==6.29.5 + - hydra-core==1.3.2 + - imageio==2.31.1 + - matplotlib==3.7.1 + - networkx==2.8.7 + - numpy==1.23 + - omegaconf==2.3.0 + - overrides==7.3.1 + - pandas==1.4 + - pyemd==1.0.0 + - PyGSP==0.5.1 + - pytorch_lightning==2.0.4 + - scipy==1.11.0 + - setuptools==68.0.0 + - torch_geometric==2.3.1 + - torchmetrics==0.11.4 + - tqdm==4.65.0 + - wandb==0.15.4 + - seaborn==0.13.2 + - gpustat==0.6.0 + - black==24.3.0 + - -e . diff --git a/CupOFMoCA-PROTAC/md/README.md b/CupOFMoCA-PROTAC/md/README.md new file mode 100644 index 0000000000000000000000000000000000000000..44cd28ee9efb96a92c04d2eb06cc6105a1767ef6 --- /dev/null +++ b/CupOFMoCA-PROTAC/md/README.md @@ -0,0 +1,172 @@ +# Free-PROTAC molecular dynamics + +Explicit-solvent MD of a generated PROTAC on its own, with no target protein and +no E3 ligase. Runs in chloroform (a membrane-interior mimic) and in water, and +measures the conformational descriptors published work ties to cell +permeability: radius of gyration, 3D polar surface area, intramolecular +H-bonds, and conformational state populations. + +The protocol follows "Linker-Dependent Folding Rationalizes PROTAC Cell +Permeability" (*J. Med. Chem.* 2022, DOI 10.1021/acs.jmedchem.2c00877) and takes +its permeability cutoffs from Atilaw et al., *ACS Med. Chem. Lett.* 2021, 12, +107-114. `reference_protocol.md` has the settings and the target numbers. + +## Layout + +``` +protac_md.py MD driver: conformer -> parametrize -> solvate -> replicas +analyze_conformations.py Rg / RMSD / 3D PSA / H-bonds / clustering dashboard +rg_basins.py Rg free-energy profiles and basin populations +psa_ensemble.py 3D PSA over a finished ensemble +ternary_span.py warhead-to-E3 span distribution (water ensembles) +validate_psa.py PSA code path checked against grazoprevir +psa_method_probe.py element vs charge-threshold polar-atom selection +plot_results.py per-replica summary figure +render_3d.py extended and collapsed conformations from a trajectory +run_candidate.sh detached driver: chloroform + water + analysis +environment_md.yml conda environment +protacmd-lock-linux64.txt pinned environment, linux-64 +reference_protocol.md reference protocol and permeability yardsticks +linker_design.md linker rules read off this project's own MD runs +``` + +PROTAC SMILES are embedded in `protac_md.py` (`CANDIDATES`), so no input files +are needed; anything else runs through `--smiles`. + +## Environment + +On linux-64 with a CUDA 12 capable driver (525 or newer), use the lockfile and +skip dependency solving: + +``` +conda create --name protacmd --file protacmd-lock-linux64.txt +conda activate protacmd +pip install "setuptools<81" +``` + +That reproduces the environment: openmm 8.5.2, ambertools 24.8, +rdkit 2025.09.5, openff-toolkit 0.16.10, python 3.10.20. The lockfile carries no +`packmol`, which `--solvent chloroform` needs, so add it afterwards +(`conda install -c conda-forge packmol`) or solve from the yml instead. + +Elsewhere, solve from the yml. Check the driver's CUDA version with +`nvidia-smi` first and edit `cuda-version` in `environment_md.yml` to match +(remove it entirely for CPU-only): + +``` +conda env create -f environment_md.yml +conda activate protacmd +``` + +The solve takes around ten minutes: ambertools has a large dependency tree and +libmamba is single-threaded, so the spinner sits still while one core works. The +install itself takes seconds. Keep `setuptools<81` in the `pip:` section rather +than as a conda dependency; an upper bound on setuptools triples the solve time. + +Activation is not optional. `sqm`, `antechamber` and `packmol` are only on PATH +inside the env, and calling `/bin/python` directly is not enough. + +## Run + +``` +conda activate protacmd + +# chloroform: the membrane mimic, the permeability-relevant run +python protac_md.py --solvent chloroform --replicas 3 --prod-ns 50 --gpu 0 +# water: the polar reference; the pair shows chameleonic folding +python protac_md.py --solvent water --replicas 3 --prod-ns 50 --gpu 0 + +python analyze_conformations.py --dir egfrvhl_rank4/chloroform --name egfrvhl_rank4 +python analyze_conformations.py --dir egfrvhl_rank4/water --name egfrvhl_rank4 +``` + +Useful flags: `--candidate {egfrvhl_rank4,egfrvhl_rank5,brd9vhl_rank1,cdk6crbn_rank2}`, +`--smiles ""` with `--name ms39_ref` for a reference compound, +`--platform CPU`, `--prod-ns`, `--replicas`, `--gpu N`. + +Output lands in `//rep/` (`*_prod.dcd`, `*_prod.csv`, PDBs), +with the dashboard and the cluster centroid PDBs in `//`. + +`run_candidate.sh` chains both solvents and both analyses for one candidate and +reuses the chloroform charge cache for water, so AM1-BCC is paid once. + +Smoke test on a new machine first, about two minutes: + +``` +python protac_md.py --solvent chloroform --replicas 1 --prod-ns 0.05 \ + --heat-ps 5 --equil-ps 10 --report-ps 1 --min-iters 1000 --name smoke +python analyze_conformations.py --dir smoke/chloroform --name smoke --clusters 4 +``` + +## Comparing finished runs + +These take run directories, one per compound. `ms39_ref` is not bundled: run the +pipeline on MS39 yourself with `--smiles ... --name ms39_ref`. Its components +and exact linker are in `../src/protac/ErlotinibVHL.py`. + +``` +python rg_basins.py egfrvhl_rank4 ms39_ref --solvents chloroform water +python psa_ensemble.py egfrvhl_rank4 ms39_ref --solvent chloroform +python ternary_span.py egfrvhl_rank4 ms39_ref +``` + +## Hardware and runtime + +The system is small, 2500-2800 atoms, so it is GPU-latency-bound rather than +memory-bound and fits in under 2 GB of VRAM. + +| Platform | Speed | 50 ns x 3 x 2 solvents | +|---|---|---| +| Free A100 | ~1100 ns/day | ~6.5 h | +| Shared GPU (~75% busy) | ~32 ns/day | ~9 days | +| CPU (16 threads) | ~28 ns/day | ~10 days | + +A shared GPU is about 35x slower than a free one and no faster than CPU, so use +an idle card. Replicas run sequentially in one process; parallelize by launching +one process per GPU. + +The reference converged within 5-10 ns; 50 ns x 3 leaves a wide margin. Confirm +with the RMSD plateau and the replica-mean spread in the dashboard, and extend +if either is still drifting. + +## Known failure modes + +1. `ModuleNotFoundError: No module named 'pkg_resources'` at `SystemGenerator`. + `openff.amber_ff_ports` imports `pkg_resources`, which setuptools 81 removed. + Install `setuptools<81`. +2. `OSError: Packmol not found`, chloroform only. `pack_box` resolves `packmol` + through PATH, so the env has to be activated, and so does `sqm` / + `antechamber` for AM1-BCC charges. +3. Charge assignment is slow, one to three minutes on a single CPU core, and + happens inside `create_system`. Wrapping the run in a short `timeout` kills it + mid-charge and leaves a 0-byte `ff_cache.json`. Charges are cached per + molecule in `//ff_cache.json`; copying a populated cache in + skips the step. +4. Never select the PROTAC by atom name or element. It carries its own Cl, and + counterions named `Na`/`Cl` slip past naive regexes, which inflated Rg by + about 13%. Every script here selects it by residue instead: the non-water + residue with more than 5 atoms. +5. mdtraj mislabels DCD frame times, so `traj.time` is not trustworthy. Derive + time from the frame index times `--report-ps`, as the scripts do. + +## Scope + +The simulations show that a generated PROTAC is physically sane and describe its +conformational ensemble, extended versus folded, along with the folding-linked +permeability descriptors. That is the same scope as the reference work, which +also simulates the free PROTAC only. + +They do not show that a linker works as a degrader. Degradation needs a +productive ternary complex of target, PROTAC and E3, which is a different +simulation. `ternary_span.py` describes the span a linker can hold, not whether +a complex forms. + +Folding propensity only means something against a baseline, so run the same +pipeline on a reference PROTAC (`--smiles ... --name ms39_ref`) alongside each +candidate. + +Yardsticks, from the 2022 MD paper: a compact minimum at Rg 5.4-5.6 A, and 3D +PSA 190-265 A^2 for the permeable compounds against 290-330 A^2 for the poorly +permeable one. From Atilaw 2021: passive permeability below Rg 7 A, and +low-to-moderate permeability up to roughly 200-210 A^2. The 7 A cutoff on its +own does not separate the 2022 compounds; see `reference_protocol.md`. diff --git a/CupOFMoCA-PROTAC/md/analyze_conformations.py b/CupOFMoCA-PROTAC/md/analyze_conformations.py new file mode 100644 index 0000000000000000000000000000000000000000..9790bb5645a46391ea43f7d2fb89238dd3543c40 --- /dev/null +++ b/CupOFMoCA-PROTAC/md/analyze_conformations.py @@ -0,0 +1,205 @@ +#!/usr/bin/env python +""" +Conformational analysis of free-PROTAC MD replicas. + +Reads all rep*/ trajectories under a solvent directory and computes, per replica +and pooled: radius of gyration (Rg), RMSD to the first frame (convergence), +solvent-accessible 3D polar surface area (3D PSA) and intramolecular H-bond +count, then PCA + K-means clustering into conformational states with populations +and saved centroid structures. The dashboard PNG carries the literature +yardsticks (7 A Rg permeability cutoff, 3D PSA ~200-210 A^2). + +Time axes assume 10 ps per frame, protac_md.py's default --report-ps; a run made +with a different --report-ps gets ns labels scaled by that ratio. + +Usage: + python analyze_conformations.py --dir egfrvhl_rank4/chloroform --name egfrvhl_rank4 +""" +import argparse, glob, os +import numpy as np +import mdtraj as md +import matplotlib; matplotlib.use("Agg") +import matplotlib.pyplot as plt +from scipy.cluster.vq import kmeans2 + +RG_CUT = 0.70 # nm, passive-permeability cutoff (Atilaw 2021) +PSA_LO, PSA_HI = 200.0, 210.0 # A^2; low-moderate permeability band +COLORS = ["#0072B2", "#D55E00", "#009E73", "#CC79A7", "#E69F00"] +INK, MUTED, GRID = "#222", "#666", "#DDD" + + +def ligand_indices(top): + return [at.index for res in top.residues + if not res.is_water and res.n_atoms > 5 for at in res.atoms] + + +def polar_slice_indices(top_lig): + """Indices (within the ligand-only topology) of polar atoms: N, O, and H on N/O.""" + nbr = {} + for b in top_lig.bonds: + nbr.setdefault(b[0].index, []).append(b[1].index) + nbr.setdefault(b[1].index, []).append(b[0].index) + polar = [] + for at in top_lig.atoms: + s = at.element.symbol + if s in ("N", "O"): + polar.append(at.index) + elif s == "H" and any(top_lig.atom(j).element.symbol in ("N", "O") + for j in nbr.get(at.index, [])): + polar.append(at.index) + return np.array(sorted(set(polar))) + + +def load_replicas(solvent_dir, name): + top_pdbs = glob.glob(os.path.join(solvent_dir, f"{name}_*_solvated.pdb")) + if not top_pdbs: + raise SystemExit(f"no *_solvated.pdb in {solvent_dir}") + top = top_pdbs[0] + reps = [] + for rd in sorted(glob.glob(os.path.join(solvent_dir, "rep*"))): + dcd = os.path.join(rd, f"{name}_prod.dcd") + if os.path.exists(dcd): + reps.append((os.path.basename(rd), md.load(dcd, top=top))) + if not reps: + raise SystemExit(f"no rep*/{name}_prod.dcd trajectories in {solvent_dir}") + return reps + + +def per_replica_metrics(traj): + top = traj.topology + lig = ligand_indices(top) + ligtraj = traj.atom_slice(lig) + ligtraj.center_coordinates() + rg = md.compute_rg(ligtraj) # nm + rmsd = md.rmsd(ligtraj, ligtraj, 0) * 10.0 # A, vs frame 0 + sasa = md.shrake_rupley(ligtraj, mode="atom") # nm^2 per atom + polar = polar_slice_indices(ligtraj.topology) + psa = sasa[:, polar].sum(axis=1) * 100.0 # A^2 + hb = [len(x) for x in md.wernet_nilsson(ligtraj)] # intramolecular H-bonds/frame + return dict(rg=rg, rmsd=rmsd, psa=psa, hb=np.array(hb, float), ligtraj=ligtraj) + + +def cluster(ligtrajs, k=5, seed=0): + pooled = md.join(ligtrajs) + pooled.superpose(pooled, 0) + X = pooled.xyz.reshape(pooled.n_frames, -1) + X = X - X.mean(0) + # PCA via SVD, keeping components up to 90% variance (cap 10) + U, S, Vt = np.linalg.svd(X, full_matrices=False) + var = (S ** 2) / (S ** 2).sum() + ncomp = min(10, max(2, int(np.searchsorted(np.cumsum(var), 0.90) + 1))) + proj = U[:, :ncomp] * S[:ncomp] + cent, labels = kmeans2(proj, k, minit="++", seed=seed) + pops = np.array([(labels == i).mean() for i in range(k)]) + # global frame index closest to each cluster centroid, in PC space + cframes = [] + for i in range(k): + idx = np.where(labels == i)[0] + cframes.append(int(idx[np.argmin(((proj[idx] - cent[i]) ** 2).sum(1))]) if len(idx) else -1) + return pooled, labels, pops, cframes, proj + + +def style(ax, title, xlabel, ylabel): + ax.set_title(title, fontsize=11, color=INK, loc="left", weight="bold", pad=6) + ax.set_xlabel(xlabel, fontsize=9, color=MUTED); ax.set_ylabel(ylabel, fontsize=9, color=MUTED) + ax.grid(True, color=GRID, lw=0.6, alpha=0.8); ax.set_axisbelow(True) + for s in ("top", "right"): ax.spines[s].set_visible(False) + for s in ("left", "bottom"): ax.spines[s].set_color(GRID) + ax.tick_params(colors=MUTED, labelsize=8) + + +def main(): + ap = argparse.ArgumentParser() + ap.add_argument("--dir", required=True, help="solvent dir containing rep*/") + ap.add_argument("--name", required=True) + ap.add_argument("--clusters", type=int, default=5) + a = ap.parse_args() + + reps = load_replicas(a.dir, a.name) + solvent = os.path.basename(a.dir.rstrip("/")) + print(f"[analyze] {a.name} / {solvent}: {len(reps)} replicas") + + M = {rn: per_replica_metrics(tr) for rn, tr in reps} + ligtrajs = [M[rn]["ligtraj"] for rn, _ in reps] + pooled, labels, pops, cframes, proj = cluster(ligtrajs, a.clusters) + + rg_all = np.concatenate([M[rn]["rg"] for rn, _ in reps]) + psa_all = np.concatenate([M[rn]["psa"] for rn, _ in reps]) + hb_all = np.concatenate([M[rn]["hb"] for rn, _ in reps]) + rep_means = [M[rn]["rg"].mean() for rn, _ in reps] + + # ---- dashboard ---- + fig, axes = plt.subplots(2, 3, figsize=(15, 8.5), dpi=140) + fig.patch.set_facecolor("white") + + ax = axes[0, 0] + for i, (rn, _) in enumerate(reps): + t = np.arange(len(M[rn]["rg"])) * 0.01 # ns; assumes protac_md.py default --report-ps 10 + ax.plot(t, M[rn]["rg"], color=COLORS[i % 5], lw=0.8, alpha=0.85, label=rn) + ax.axhline(RG_CUT, color="k", ls="--", lw=1); ax.text(0.99, RG_CUT+0.003, "7 A permeability cutoff", + transform=ax.get_yaxis_transform(), ha="right", fontsize=7, color=MUTED) + style(ax, "Radius of gyration", "time (ns)", "Rg (nm)"); ax.legend(fontsize=7, frameon=False) + + ax = axes[0, 1] + for i, (rn, _) in enumerate(reps): + t = np.arange(len(M[rn]["rmsd"])) * 0.01 + ax.plot(t, M[rn]["rmsd"], color=COLORS[i % 5], lw=0.8, alpha=0.85) + style(ax, "RMSD to start (convergence)", "time (ns)", "RMSD (A)") + + ax = axes[0, 2] + ax.hexbin(rg_all, psa_all, gridsize=35, cmap="Blues", mincnt=1) + ax.axvline(RG_CUT, color="k", ls="--", lw=1) + ax.axhspan(PSA_LO, PSA_HI, color="orange", alpha=0.15) + ax.text(0.02, PSA_HI, " PSA ~200-210 A^2", transform=ax.get_yaxis_transform(), + fontsize=7, color=MUTED, va="bottom") + style(ax, "3D PSA vs Rg (folding->permeability)", "Rg (nm)", "3D PSA (A^2)") + + ax = axes[1, 0] + order = np.argsort(-pops) + ax.bar(range(len(pops)), pops[order] * 100, color=[COLORS[i % 5] for i in range(len(pops))]) + for r, i in enumerate(order): + idx = labels == i + if idx.any(): + ax.text(r, pops[i]*100 + 0.5, f"Rg {md.compute_rg(pooled[idx]).mean():.2f}", + ha="center", fontsize=7, color=MUTED) + style(ax, f"Conformational clusters (k={a.clusters})", "cluster (by population)", "population (%)") + + ax = axes[1, 1] + ax.hist(hb_all, bins=np.arange(0, hb_all.max()+2)-0.5, color="#0072B2", alpha=0.85, rwidth=0.9) + style(ax, "Intramolecular H-bonds", "H-bonds per frame", "count") + + ax = axes[1, 2]; ax.axis("off") + summary = [ + f"PROTAC : {a.name}", + f"Solvent: {solvent} Replicas: {len(reps)}", + f"Frames : {pooled.n_frames} pooled", + "", + f"Rg : {rg_all.mean():.3f} ± {rg_all.std():.3f} nm", + f" per-rep means: " + ", ".join(f"{x:.3f}" for x in rep_means), + f" replica spread (std of means): {np.std(rep_means):.3f} nm", + f" frac below 7 A cutoff: {100*np.mean(rg_all= 0: + pooled[cframes[i]].save_pdb(os.path.join(a.dir, f"{a.name}_cluster{r+1}_pop{pops[i]*100:.0f}.pdb")) + print(f"[analyze] Rg {rg_all.mean():.3f} nm | 3D PSA {psa_all.mean():.0f} A^2 | " + f"IMHB {hb_all.mean():.1f} | replica-mean spread {np.std(rep_means):.3f} nm") + + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/md/environment_md.yml b/CupOFMoCA-PROTAC/md/environment_md.yml new file mode 100644 index 0000000000000000000000000000000000000000..a95ece5d3bf2d8b21967db8e790fa0e8e4776ce5 --- /dev/null +++ b/CupOFMoCA-PROTAC/md/environment_md.yml @@ -0,0 +1,38 @@ +name: protacmd +# Conda env for the free-PROTAC MD pipeline (protac_md.py + analyze_conformations.py). +# +# cuda-version must match the driver on the machine you run on: check `nvidia-smi` +# (top right). 12.* covers driver 525 and newer; drop the line for a CPU-only host. +# +# conda env create -f environment_md.yml +# conda activate protacmd +# +# sqm, antechamber and packmol are only on PATH inside the env, so activate it +# before running the pipeline. +channels: + - conda-forge +dependencies: + - python=3.10 + # MD engine + - openmm=8.* + - cuda-version=12.* # match the target machine's driver; drop for CPU-only + # parametrization + - openff-toolkit>=0.16 + - openff-interchange>=0.4 # pack_box(), used to build the chloroform box + - openmmforcefields>=0.14 + - ambertools>=23 # AM1-BCC charges (sqm) + GAFF fallback + - packmol # chloroform solvation + - rdkit>=2024.03 + # analysis / plotting + - mdtraj + - parmed + - numpy + - scipy + - matplotlib + - pillow + - pip + # openff.amber_ff_ports imports pkg_resources, which setuptools>=81 dropped; + # without the pin the run dies in SystemGenerator. Pinned through pip rather + # than conda because an upper bound on setuptools blows up the conda solve. + - pip: + - "setuptools<81" diff --git a/CupOFMoCA-PROTAC/md/linker_design.md b/CupOFMoCA-PROTAC/md/linker_design.md new file mode 100644 index 0000000000000000000000000000000000000000..9502b36c755660e76e3ff7b0f9d8d7eb2160e873 --- /dev/null +++ b/CupOFMoCA-PROTAC/md/linker_design.md @@ -0,0 +1,86 @@ +# Linker rules for EGFR-VHL PROTACs, read off the MD runs + +The system is fixed: a gefitinib warhead (3-Cl-4-F-anilinoquinazoline, propyl-O, +piperazine) and VH032 (tert-leucine, 4-hydroxyproline, 4-methylthiazolyl- +benzylamine). Only the linker between the piperazine and the tert-leucine +varies. The EGFR-VHL SMILES bundled in `protac_md.py` are built differently: in +`egfrvhl_rank4` and `_rank5` the linker acylates the anilino nitrogen and the +piperazine NH is left free. Everything below comes from explicit-solvent MD on generated linkers, +run alongside the validated degrader MS39 and a PEG4 negative control. + +## Two gates + +1. **Permeability.** The linker has to let the molecule fold compact and bury + its polar surface in the membrane: low 3D PSA, compact Rg, intramolecular + H-bonds. Measured on the chloroform ensemble. +2. **Ternary geometry.** It still has to reach an extended warhead-to-E3 span of + 15-20 A at a cost the binding free energy can pay, below the 3.7 kcal/mol + conformational penalty of MS39. Measured on the water ensemble. + +Passing both means behaving like a molecular chameleon: mostly compact, with an +accessible extended tail. + +## Runs + +Same warhead and E3, linker only. Neither the trajectories nor the linker SMILES +are shipped here, so the table records what those runs showed rather than +something the scripts regenerate. 3D PSA and Rg come from `psa_ensemble.py` and +`rg_basins.py`; the clash-free fraction and the penalty come from a rigid +ternary-geometry check that is not part of this folder. + +| linker | core | 3D PSA (A^2) | Rg in chloroform (A) | chameleon | clash-free fraction / penalty (kcal/mol) | verdict | +|---|---|---|---|---|---|---| +| dm2 | 2-(n-propyl)malonamide, short and branched | 140 | 5.96 | yes | 2.5% / 2.2 | passes both | +| perm4 | 2-(allyl)malonamide, short and branched | 141 | 5.92 | yes | 4.3% / 1.9 | passes both | +| MS39 (reference) | C10 linear diacid, sebacoyl | 178 | 6.51 | mild | 0.2% / 3.7 | validated degrader | +| perm2 | cyclopentane-1,2-diyl, rigid ring | 172 | 6.40 | no | 0.0% / >5 | fails ternary | +| perm3 | C6 linear diacid | 194 | 7.39 | no, folds in water and opens in the membrane | 1.3% / 2.6 | fails permeability | +| PEG4 | PEG4 diacid | 193 | 7.21 | no | 0.1% / 4.1 | fails permeability | + +2D descriptors do not see this. TPSA is 191 for every linker except PEG4 at 228, +so it cannot tell dm2 at 3D PSA 140 from perm3 at 194; the difference is folding +in three dimensions. Rotatable bonds: 18 for the two winners, 20 for perm3, 24 +for MS39, 27 for PEG4. cLogP: 6.5-6.7 for the winners, 7.3-7.9 for perm2 and +perm3, 8.8 for MS39, 5.4 for PEG4. + +## Rules, cheap enough to pre-screen before MD + +1. **Short, branched aliphatic core.** A 2-substituted malonamide or succinamide + with a small hydrophobic branch such as propyl or allyl folds compact while + the warhead's propyl-O-piperazine extension still covers the ternary span. +2. **Avoid three failure chemistries.** PEG and poly-ether raise TPSA and HBA + and stay floppy, which kills permeability (PEG4); reject high ether-O counts, + TPSA above ~200, HBA above ~14. A rigid ring across the linker locks in a + non-spanning geometry, which kills ternary formation (perm2). Long linear + alkyl or diacid chains fold poorly (perm3) or push cLogP and PSA up (MS39). +3. **Keep it stiff enough.** Rotatable bonds around 18, not 24-27. +4. **Moderate cLogP,** roughly 6-7. + +## Hard experimental constraint + +Published EGFR-VHL SAR: linkers whose fully extended warhead-to-E3 span is under +about 13 A, fewer than roughly 12 chain atoms end to end, show no degradation. +Count the full chain from the piperazine anchor to the tert-leucine, not just +the core, and keep it at 12 atoms or more (Cheng, Yu et al., *J. Med. Chem.* +2020, the MS39 paper). + +## What MD should then confirm + +- 3D PSA of the folded state at or below ~150 A^2, a compact chloroform Rg basin + at or below ~6.0 A, and at least 95% of frames under 7 A. +- Chameleonic behavior: chloroform Rg below water Rg, intramolecular H-bonds at + 1.5 or more. +- Ternary reach: a span of 15 A or more in 1-2% of the water ensemble, a penalty + at or below ~3 kcal/mol. + +## Caveats + +Propose in 2D, then confirm the top few by MD. + +The ternary axis is a rigid free-solution proxy, not a validated degradation +score. The 12-atom rule still applies on top of it. + +## Cores worth imitating + +- dm2, 2-propyl malonamide: `CCC[C@@H](C(=O)N-VH032)C(=O)N-piperazine` +- perm4, the same with an allyl branch: `C=CC` diff --git a/CupOFMoCA-PROTAC/md/plot_results.py b/CupOFMoCA-PROTAC/md/plot_results.py new file mode 100644 index 0000000000000000000000000000000000000000..fe67e81ffce1b12973a7026b50466534ece6915b --- /dev/null +++ b/CupOFMoCA-PROTAC/md/plot_results.py @@ -0,0 +1,135 @@ +#!/usr/bin/env python +"""One-page summary figure for a single replica of a protac_md.py run: the +radius of gyration, potential energy and density traces of the production run, +with the PROTAC 2D structure beside them when --smiles is given. Writes +/_summary.png. + +Usage: + python plot_results.py --rep egfrvhl_rank4/chloroform/rep1 + python plot_results.py --rep egfrvhl_rank4/chloroform/rep1 --smiles "" +""" +import argparse, csv, glob, io, os +import numpy as np +import matplotlib +matplotlib.use("Agg") +import matplotlib.pyplot as plt +from matplotlib.gridspec import GridSpec +import mdtraj as md +from rdkit import Chem +from rdkit.Chem import AllChem +from rdkit.Chem.Draw import rdMolDraw2D +from PIL import Image + +# Okabe-Ito colorblind-safe hues +BLUE, VERM, GREEN = "#0072B2", "#D55E00", "#009E73" +INK, MUTED, GRID = "#222222", "#666666", "#DDDDDD" + + +def load_csv(path): + with open(path) as fh: + rows = list(csv.reader(fh)) + header = [h.strip().strip('#"').strip() for h in rows[0]] + data = np.array([[float(x) for x in r] for r in rows[1:] if r]) + col = {h: data[:, i] for i, h in enumerate(header)} + + def find(key): + return next(c for h, c in col.items() if key.lower() in h.lower()) + + t = find("time") / 1000.0 # ps -> ns + return t - t[0], find("potential"), find("temperature"), find("density") + + +def load_rg(rep_dir, name): + """Rg of the PROTAC (nm), same selection as analyze_conformations.py.""" + tops = glob.glob(os.path.join(rep_dir, os.pardir, "*_solvated.pdb")) + traj = md.load(os.path.join(rep_dir, f"{name}_prod.dcd"), top=tops[0]) + lig = [a.index for r in traj.topology.residues + if not r.is_water and r.n_atoms > 5 for a in r.atoms] + sub = traj.atom_slice(lig) + sub.center_coordinates() + return md.compute_rg(sub) + + +def mol_image(smiles, px=700): + mol = Chem.MolFromSmiles(smiles) + AllChem.Compute2DCoords(mol) + d = rdMolDraw2D.MolDraw2DCairo(px, px) + d.drawOptions().bondLineWidth = 2 + d.drawOptions().padding = 0.06 + rdMolDraw2D.PrepareAndDrawMolecule(d, mol) + d.FinishDrawing() + return Image.open(io.BytesIO(d.GetDrawingText())) + + +def style(ax, title, ylabel): + ax.set_title(title, fontsize=11, color=INK, loc="left", pad=6, weight="bold") + ax.set_ylabel(ylabel, fontsize=9, color=MUTED) + ax.set_xlabel("production time (ns)", fontsize=9, color=MUTED) + ax.grid(True, color=GRID, lw=0.6, alpha=0.8) + ax.set_axisbelow(True) + for s in ("top", "right"): + ax.spines[s].set_visible(False) + for s in ("left", "bottom"): + ax.spines[s].set_color(GRID) + ax.tick_params(colors=MUTED, labelsize=8, length=3) + + +def main(): + p = argparse.ArgumentParser() + p.add_argument("--rep", required=True, help="replica directory, e.g. //rep1") + p.add_argument("--name", default=None, help="run name (default: the run directory's name)") + p.add_argument("--smiles", default=None, help="draw this structure in the left panel") + p.add_argument("--report-ps", type=float, default=10.0, help="DCD frame interval") + a = p.parse_args() + + rep = a.rep.rstrip("/") + name = a.name or os.path.basename(os.path.dirname(os.path.dirname(rep))) + solvent = os.path.basename(os.path.dirname(rep)) + + t, pe, temp, dens = load_csv(os.path.join(rep, f"{name}_prod.csv")) + rg = load_rg(rep, name) + rg_t = np.arange(len(rg)) * a.report_ps / 1000.0 # frame index -> ns + + fig = plt.figure(figsize=(13, 7.5), dpi=150) + fig.patch.set_facecolor("white") + ncol = 3 if a.smiles else 2 + gs = GridSpec(2, ncol, figure=fig, hspace=0.42, wspace=0.30, + left=0.06, right=0.98, top=0.90, bottom=0.09) + off = 0 + + if a.smiles: + axm = fig.add_subplot(gs[:, 0]) + axm.axis("off") + axm.imshow(mol_image(a.smiles)) + axm.set_title(name, fontsize=11, color=INK, loc="left", weight="bold", pad=6) + off = 1 + + ax1 = fig.add_subplot(gs[0, off:]) + ax1.plot(rg_t, rg, color=BLUE, lw=1.2) + m = rg.mean() + ax1.axhline(m, color=MUTED, lw=1.0, ls="--") + ax1.annotate(f"mean {m:.2f} nm", (rg_t[-1], m), color=MUTED, fontsize=8, + ha="right", va="bottom", xytext=(0, 3), textcoords="offset points") + style(ax1, "Radius of gyration", "Rg (nm)") + + ax2 = fig.add_subplot(gs[1, off]) + ax2.plot(t, pe / 1000.0, color=VERM, lw=1.0) + style(ax2, "Potential energy", "PE (10^3 kJ/mol)") + + ax3 = fig.add_subplot(gs[1, off + 1]) + ax3.plot(t, dens, color=GREEN, lw=1.0) + style(ax3, "System density", "density (g/mL)") + + fig.suptitle(f"Free-PROTAC MD summary - {name} in {solvent} " + f"({t[-1]:.0f} ns, 300 K / 1 bar)", + fontsize=13, color=INK, x=0.06, ha="left", weight="bold") + + out = os.path.join(rep, f"{name}_summary.png") + fig.savefig(out, facecolor="white") + print("wrote", out) + print(f"Rg {rg.mean():.3f}±{rg.std():.3f} nm | T {temp.mean():.1f} K | " + f"rho {dens.mean():.3f} g/mL") + + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/md/protac_md.py b/CupOFMoCA-PROTAC/md/protac_md.py new file mode 100644 index 0000000000000000000000000000000000000000..761cfae349bd8ade08eed0b8a42832f8be763950 --- /dev/null +++ b/CupOFMoCA-PROTAC/md/protac_md.py @@ -0,0 +1,314 @@ +#!/usr/bin/env python +""" +Explicit-solvent MD of a free PROTAC (no POI, no E3 protein), following the +protocol of "Linker-Dependent Folding Rationalizes PROTAC Cell Permeability" +(J. Med. Chem. 2022, DOI 10.1021/acs.jmedchem.2c00877): triplicate ~100 ns runs in +chloroform (membrane-interior mimic) and/or water, analyzed for Rg, 3D PSA, +intramolecular H-bonds and conformational clusters. + +Pipeline: + 1. RDKit: SMILES -> add Hs -> ETKDGv3 multi-conformer -> MMFF -> lowest-E conf. + 2. OpenFF Sage (openff-2.2.0) + AM1-BCC charges via AmberTools for the PROTAC + (and for chloroform, when used) through openmmforcefields. + 3. Solvate: + water -> OpenMM addSolvent (TIP3P, 0.15 M NaCl, neutralized) + chloroform -> packmol via openff-interchange pack_box + 4. Minimize once, then run N independent replicas (different velocity seeds), + each: NVT heat 50->T, NPT equilibration, NPT production. + +Outputs per replica land in //rep/; analyze them with +analyze_conformations.py. + +Environment: conda env "protacmd" (environment_md.yml). Needs setuptools<81: +openff.amber_ff_ports imports pkg_resources, which setuptools 81 dropped, and +the run dies inside SystemGenerator without it. + +Usage: + python protac_md.py --solvent chloroform --replicas 3 --prod-ns 100 --gpu 0 + python protac_md.py --solvent water --replicas 3 --prod-ns 100 --gpu 0 + python protac_md.py --prep-only # just the 3D conformer +""" + +import argparse +import os +import sys +import time + +# Top-ranked generated PROTACs for EGFR-VHL, BRD9-VHL and CDK6-CRBN. Any other +# SMILES can be simulated with --smiles. +CANDIDATES = { + "egfrvhl_rank4": "CCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)" + "C(C)(C)C)C(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2cc(OC)c(OCCCCN3CCNCC3)cc12", + "egfrvhl_rank5": "CCNC(=O)C(OC(=O)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)" + "C(C)(C)C)C(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2cc(OC)c(OCCCCN3CCNCC3)cc12", + "brd9vhl_rank1": "CCC(C)C(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)" + "C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1", + "cdk6crbn_rank2": "CC(=O)c1c(C)c2cnc(N(C(=O)CC(C)CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)" + "c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O", +} +DEFAULT_CANDIDATE = "egfrvhl_rank4" +CHLOROFORM_SMILES = "C(Cl)(Cl)Cl" +CHLOROFORM_DENSITY_PER_NM3 = 7.51 # molecules/nm^3 at 1.49 g/mL, 300 K + + +# --- 3D conformer ----------------------------------------------------------- +def build_conformer(smiles, name, out_dir, n_confs=20, seed=0xF00D): + from rdkit import Chem + from rdkit.Chem import AllChem, Descriptors, rdMolDescriptors + + mol = Chem.MolFromSmiles(smiles) + if mol is None: + sys.exit(f"[fatal] RDKit could not parse SMILES: {smiles}") + print(f"[prep] {name}: MW={Descriptors.MolWt(mol):.1f} " + f"charge={Chem.GetFormalCharge(mol):+d} " + f"rot.bonds={rdMolDescriptors.CalcNumRotatableBonds(mol)}") + + molh = Chem.AddHs(mol) + params = AllChem.ETKDGv3() + params.randomSeed = seed + params.useRandomCoords = True + cids = AllChem.EmbedMultipleConfs(molh, numConfs=n_confs, params=params) + if len(cids) == 0: + if AllChem.EmbedMolecule(molh, params) != 0: + sys.exit("[fatal] 3D embedding failed.") + cids = [0] + if not AllChem.MMFFHasAllMoleculeParams(molh): + print("[warn] MMFF missing some params; conformer quality may be lower.") + results = AllChem.MMFFOptimizeMoleculeConfs(molh, maxIters=2000) + best_cid, best_e = min(zip(cids, [e for _, e in results]), key=lambda x: x[1]) + print(f"[prep] lowest MMFF conformer {best_cid} (E={best_e:.1f} kcal/mol)") + + sdf = os.path.join(out_dir, f"{name}.sdf") + w = Chem.SDWriter(sdf); molh.SetProp("_Name", name); w.write(molh, confId=best_cid); w.close() + print(f"[prep] wrote {sdf}") + keep = Chem.Mol(molh); keep.RemoveAllConformers() + keep.AddConformer(molh.GetConformer(best_cid), assignId=True) + return keep + + +# --- solvation -------------------------------------------------------------- +def solvate_water(molecule, system_generator, cfg): + from openmm import app, unit + off_top = molecule.to_topology() + modeller = app.Modeller(off_top.to_openmm(), molecule.conformers[0].to_openmm()) + modeller.addSolvent(system_generator.forcefield, model="tip3p", + padding=cfg.padding * unit.nanometer, + ionicStrength=cfg.ionic * unit.molar, neutralize=True) + return modeller.topology, modeller.positions + + +def solvate_chloroform(molecule, chcl3, cfg): + import numpy as np + from openff.interchange.components._packmol import pack_box + from openff.units import unit as ou + from openff.units.openmm import to_openmm + + conf = molecule.conformers[0].m_as(ou.nanometer) + extent = np.linalg.norm(conf - conf.mean(0), axis=1).max() * 2.0 # ~diameter, nm + box = extent + 2.0 * cfg.padding + n = int(round(0.90 * CHLOROFORM_DENSITY_PER_NM3 * box ** 3)) # under-fill; NPT compresses + print(f"[md] chloroform box {box:.2f} nm, packing {n} CHCl3 (NPT will set final density)") + box_vecs = np.eye(3) * box * ou.nanometer + packed = pack_box(molecules=[chcl3], number_of_copies=[n], + solute=molecule.to_topology(), box_vectors=box_vecs, + center_solute=True, tolerance=2.0 * ou.angstrom) + omm_top = packed.to_openmm() + omm_top.setPeriodicBoxVectors(to_openmm(packed.box_vectors)) + positions = to_openmm(packed.get_positions()) + return omm_top, positions + + +# --- solvated system, minimized once ---------------------------------------- +def build_system(rdkit_mol, name, out_dir, cfg): + from openmm import app, unit, LangevinMiddleIntegrator, Platform + from openff.toolkit import Molecule + from openmmforcefields.generators import SystemGenerator + + molecule = Molecule.from_rdkit(rdkit_mol, allow_undefined_stereo=True) + molecule.name = name + + extra = [] + chcl3 = None + if cfg.solvent == "chloroform": + chcl3 = Molecule.from_smiles(CHLOROFORM_SMILES) + chcl3.generate_conformers(n_conformers=1) + chcl3.name = "CL3" + extra = [chcl3] + + forcefield_kwargs = {"constraints": app.HBonds, "rigidWater": True, + "removeCMMotion": True, "hydrogenMass": cfg.hmass * unit.amu} + periodic_kwargs = {"nonbondedMethod": app.PME, "nonbondedCutoff": 1.0 * unit.nanometer} + system_generator = SystemGenerator( + forcefields=["amber/ff14SB.xml", "amber/tip3p_standard.xml", + "amber/tip3p_HFE_multivalent.xml"], + small_molecule_forcefield=cfg.small_mol_ff, + molecules=[molecule] + extra, + forcefield_kwargs=forcefield_kwargs, + periodic_forcefield_kwargs=periodic_kwargs, + cache=os.path.join(out_dir, "ff_cache.json")) + print(f"[md] solvent={cfg.solvent} small-molecule FF={cfg.small_mol_ff} (AM1-BCC charges)") + + if cfg.solvent == "water": + topology, positions = solvate_water(molecule, system_generator, cfg) + else: + topology, positions = solvate_chloroform(molecule, chcl3, cfg) + + n_atoms = topology.getNumAtoms() + print(f"[md] solvated system: {n_atoms} atoms") + app.PDBFile.writeFile(topology, positions, + open(os.path.join(out_dir, f"{name}_{cfg.solvent}_solvated.pdb"), "w")) + + base_system = system_generator.create_system(topology) + + # minimize once; replicas branch from here with fresh velocities + integ = LangevinMiddleIntegrator(cfg.temperature * unit.kelvin, 1.0 / unit.picosecond, + cfg.timestep * unit.femtosecond) + plat, prop = _pick_platform(Platform, cfg) + sim = app.Simulation(topology, base_system, integ, plat, prop) + sim.context.setPositions(positions) + print("[md] minimizing solvated system...") + sim.minimizeEnergy(maxIterations=cfg.min_iters) + min_pos = sim.context.getState(getPositions=True).getPositions() + del sim, integ + return topology, base_system, min_pos, plat, prop + + +# --- one replica: heat, NPT equilibrate, NPT production --------------------- +def run_replica(topology, base_system, min_pos, plat, prop, name, rep_dir, cfg, seed): + import openmm + from openmm import app, unit, XmlSerializer + + os.makedirs(rep_dir, exist_ok=True) + temperature = cfg.temperature * unit.kelvin + pressure = cfg.pressure * unit.bar + dt = cfg.timestep * unit.femtosecond + + # independent copy per replica: each adds its own barostat below, so sharing + # base_system would stack one barostat per replica + system = XmlSerializer.deserialize(XmlSerializer.serialize(base_system)) + integrator = openmm.LangevinMiddleIntegrator(temperature, 1.0 / unit.picosecond, dt) + integrator.setRandomNumberSeed(seed) + sim = app.Simulation(topology, system, integrator, plat, prop) + sim.context.setPositions(min_pos) + sim.context.setVelocitiesToTemperature(50 * unit.kelvin, seed) + + # NVT heating 50 -> T + heat_steps = int(cfg.heat_ps * 1000 / cfg.timestep) + n_stages = 25 + for i in range(n_stages): + t = 50 + (cfg.temperature - 50) * (i + 1) / n_stages + integrator.setTemperature(t * unit.kelvin) + sim.step(max(1, heat_steps // n_stages)) + + # add barostat -> NPT equilibration + baro = openmm.MonteCarloBarostat(pressure, temperature, 25) + baro.setRandomNumberSeed(seed) + system.addForce(baro) + sim.context.reinitialize(preserveState=True) + sim.step(int(cfg.equil_ps * 1000 / cfg.timestep)) + _write_pdb(app, sim, os.path.join(rep_dir, f"{name}_equilibrated.pdb")) + + # production + steps_per_ns = int(round(1e6 / cfg.timestep)) + prod_steps = int(cfg.prod_ns * steps_per_ns) + report_every = max(1, int(cfg.report_ps * 1000 / cfg.timestep)) + sim.currentStep = 0 # so the progress reporter excludes heat + equilibration + dcd = os.path.join(rep_dir, f"{name}_prod.dcd") + sim.reporters.append(app.DCDReporter(dcd, report_every)) + sim.reporters.append(app.StateDataReporter( + os.path.join(rep_dir, f"{name}_prod.csv"), report_every, step=True, time=True, + potentialEnergy=True, temperature=True, density=True, volume=True, speed=True)) + sim.reporters.append(app.StateDataReporter( + sys.stdout, report_every * 20, step=True, temperature=True, density=True, + speed=True, progress=True, remainingTime=True, totalSteps=prod_steps)) + sim.reporters.append(app.CheckpointReporter(os.path.join(rep_dir, f"{name}_prod.chk"), + report_every * 20)) + print(f"[md] {os.path.basename(rep_dir)}: production {cfg.prod_ns} ns -> {dcd}") + t0 = time.time() + sim.step(prod_steps) + print(f"[md] {os.path.basename(rep_dir)} done in {(time.time()-t0)/3600:.2f} h") + _write_pdb(app, sim, os.path.join(rep_dir, f"{name}_final.pdb")) + + +def run_md(rdkit_mol, name, out_dir, cfg): + solvent_dir = os.path.join(out_dir, cfg.solvent) + os.makedirs(solvent_dir, exist_ok=True) + topology, base_system, min_pos, plat, prop = build_system(rdkit_mol, name, solvent_dir, cfg) + for k in range(cfg.replicas): + rep_dir = os.path.join(solvent_dir, f"rep{k+1}") + run_replica(topology, base_system, min_pos, plat, prop, name, rep_dir, cfg, + seed=cfg.seed + 1000 * (k + 1)) + print(f"[md] all {cfg.replicas} replicas ({cfg.solvent}) complete -> {solvent_dir}") + print(f"[md] analyze with: python analyze_conformations.py --dir {solvent_dir} --name {name}") + + +def _pick_platform(Platform, cfg): + avail = {Platform.getPlatform(i).getName() for i in range(Platform.getNumPlatforms())} + order = [cfg.platform] if cfg.platform != "auto" else ["CUDA", "OpenCL", "CPU"] + for pn in order: + if pn in avail: + prop = {"Precision": "mixed", "DeviceIndex": str(cfg.gpu)} if pn in ("CUDA", "OpenCL") else {} + print(f"[md] platform = {pn} {prop}") + return Platform.getPlatformByName(pn), prop + sys.exit(f"[fatal] platform '{cfg.platform}' unavailable; have {sorted(avail)}") + + +def _write_pdb(app, sim, path): + st = sim.context.getState(getPositions=True, enforcePeriodicBox=True) + with open(path, "w") as fh: + app.PDBFile.writeFile(sim.topology, st.getPositions(), fh) + + +def parse_args(): + p = argparse.ArgumentParser(description=__doc__, + formatter_class=argparse.RawDescriptionHelpFormatter) + m = p.add_argument_group("molecule") + m.add_argument("--candidate", choices=sorted(CANDIDATES), default=DEFAULT_CANDIDATE) + m.add_argument("--smiles", default=None, help="custom PROTAC SMILES (e.g. a reference PROTAC)") + m.add_argument("--name", default=None) + m.add_argument("--out-dir", default=None) + m.add_argument("--n-confs", type=int, default=20) + + r = p.add_argument_group("simulation") + r.add_argument("--prep-only", action="store_true", help="only build 3D conformer (rdkit only)") + r.add_argument("--solvent", choices=["chloroform", "water"], default="chloroform", + help="chloroform = membrane-interior mimic (permeability); water = polar") + r.add_argument("--replicas", type=int, default=3, help="independent runs (different seeds)") + r.add_argument("--seed", type=int, default=1234) + r.add_argument("--small-mol-ff", dest="small_mol_ff", default="openff-2.2.0") + r.add_argument("--padding", type=float, default=1.2, help="solvent padding, nm") + r.add_argument("--ionic", type=float, default=0.15, help="NaCl conc (water only), M") + r.add_argument("--temperature", type=float, default=300.0) + r.add_argument("--pressure", type=float, default=1.0) + r.add_argument("--timestep", type=float, default=2.0) + r.add_argument("--hmass", type=float, default=1.5) + r.add_argument("--min-iters", type=int, default=5000) + r.add_argument("--heat-ps", type=float, default=100.0) + r.add_argument("--equil-ps", type=float, default=500.0) + r.add_argument("--prod-ns", type=float, default=100.0) + r.add_argument("--report-ps", type=float, default=10.0) + + h = p.add_argument_group("hardware") + h.add_argument("--platform", default="auto", choices=["auto", "CUDA", "OpenCL", "CPU"]) + h.add_argument("--gpu", type=int, default=0) + return p.parse_args() + + +def main(): + cfg = parse_args() + smiles = cfg.smiles or CANDIDATES[cfg.candidate] + name = cfg.name or (cfg.candidate if not cfg.smiles else "custom_protac") + out_dir = cfg.out_dir or os.path.join(os.path.dirname(os.path.abspath(__file__)), name) + os.makedirs(out_dir, exist_ok=True) + print(f"[run] name={name} solvent={cfg.solvent} replicas={cfg.replicas} out={out_dir}") + print(f"[run] SMILES={smiles}") + + rdkit_mol = build_conformer(smiles, name, out_dir, n_confs=cfg.n_confs) + if cfg.prep_only: + print("[run] --prep-only: done."); return + run_md(rdkit_mol, name, out_dir, cfg) + print("[run] all done.") + + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/md/protacmd-lock-linux64.txt b/CupOFMoCA-PROTAC/md/protacmd-lock-linux64.txt new file mode 100644 index 0000000000000000000000000000000000000000..a9a45a1fbe137c0d2488894dbdc9a2629d1f2c32 --- /dev/null +++ b/CupOFMoCA-PROTAC/md/protacmd-lock-linux64.txt @@ -0,0 +1,296 @@ +# This file may be used to create an environment using: +# $ conda create --name --file +# platform: linux-64 +# created-by: conda 26.3.2 +@EXPLICIT +https://conda.anaconda.org/conda-forge/noarch/ca-certificates-2026.6.17-hbd8a1cb_0.conda +https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.9-h4f385c5_3.conda +https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2 +https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2 +https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2 +https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_3.conda +https://conda.anaconda.org/conda-forge/linux-64/libgomp-15.2.0-he0feb66_19.conda +https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.2-h25fd6f3_2.conda +https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-22.1.8-h4922eb0_0.conda +https://conda.anaconda.org/conda-forge/linux-64/onemkl-license-2025.3.1-hf2ce2f3_12.conda +https://conda.anaconda.org/conda-forge/noarch/python_abi-3.10-8_cp310.conda +https://conda.anaconda.org/conda-forge/noarch/tzdata-2025c-hc9c84f9_1.conda +https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-7_kmp_llvm.conda +https://conda.anaconda.org/conda-forge/noarch/fonts-conda-forge-1-hc364b38_1.conda +https://conda.anaconda.org/conda-forge/linux-64/zlib-1.3.2-h25fd6f3_2.conda +https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.7-hb78ec9c_6.conda +https://conda.anaconda.org/conda-forge/noarch/fonts-conda-ecosystem-1-0.tar.bz2 +https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.45.1-default_hbd61a6d_102.conda +https://conda.anaconda.org/conda-forge/linux-64/libgcc-15.2.0-he0feb66_19.conda +https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_9.conda +https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.6-hb03c661_0.conda +https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.3-hb9d3cd8_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libbrotlicommon-1.2.0-hb03c661_1.conda +https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.25-h17f619e_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.8.1-hecca717_1.conda +https://conda.anaconda.org/conda-forge/linux-64/libffi-3.7.0-h3435931_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-15.2.0-h69a702a_19.conda +https://conda.anaconda.org/conda-forge/linux-64/libgfortran5-15.2.0-h68bc16d_19.conda +https://conda.anaconda.org/conda-forge/linux-64/libiconv-1.18-h3b78370_2.conda +https://conda.anaconda.org/conda-forge/linux-64/libjpeg-turbo-3.1.4.1-hb03c661_0.conda +https://conda.anaconda.org/conda-forge/linux-64/liblzma-5.8.3-hb03c661_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hb9d3cd8_1.conda +https://conda.anaconda.org/conda-forge/linux-64/libntlm-1.8-hb9d3cd8_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libpng-1.6.58-h421ea60_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.53.3-h0c1763c_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-15.2.0-h934c35e_19.conda +https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.42.2-h5347b49_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.6.0-hd42ef1d_0.conda +https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.6-hdb14827_0.conda +https://conda.anaconda.org/conda-forge/linux-64/openssl-3.6.3-h35e630c_0.conda +https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb9d3cd8_1002.conda +https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h366c992_103.conda +https://conda.anaconda.org/conda-forge/linux-64/xorg-libice-1.1.2-hb9d3cd8_0.conda +https://conda.anaconda.org/conda-forge/linux-64/xorg-libxau-1.0.12-hb03c661_1.conda +https://conda.anaconda.org/conda-forge/linux-64/xorg-libxdmcp-1.1.5-hb03c661_1.conda +https://conda.anaconda.org/conda-forge/linux-64/yaml-0.2.5-h280c20c_3.conda +https://conda.anaconda.org/conda-forge/linux-64/cuda-nvrtc-12.9.86-hecca717_1.conda +https://conda.anaconda.org/conda-forge/linux-64/lerc-4.1.0-hdb68285_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libaec-1.1.5-h088129d_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libbrotlidec-1.2.0-hb03c661_1.conda +https://conda.anaconda.org/conda-forge/linux-64/libbrotlienc-1.2.0-hb03c661_1.conda +https://conda.anaconda.org/conda-forge/linux-64/libcufft-11.4.1.4-hecca717_1.conda +https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20250104-pl5321h7949ede_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-hd590300_2.conda +https://conda.anaconda.org/conda-forge/linux-64/libfreetype6-2.14.3-h73754d4_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libgfortran-15.2.0-h69a702a_19.conda +https://conda.anaconda.org/conda-forge/linux-64/libsodium-1.0.20-h4ab18f5_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.1-hcf80075_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-15.2.0-hdf11a46_19.conda +https://conda.anaconda.org/conda-forge/linux-64/libxcb-1.17.0-h8a09558_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.36-hd590300_1.conda +https://conda.anaconda.org/conda-forge/linux-64/libzip-1.11.2-h6991a6a_0.conda +https://conda.anaconda.org/conda-forge/linux-64/lz4-c-1.10.0-h5888daf_1.conda +https://conda.anaconda.org/conda-forge/linux-64/opencl-headers-2025.06.13-hecca717_0.conda +https://conda.anaconda.org/conda-forge/linux-64/pcre2-10.44-hc749103_2.conda +https://conda.anaconda.org/conda-forge/linux-64/pixman-0.46.4-h54a6638_1.conda +https://conda.anaconda.org/conda-forge/linux-64/readline-8.3-h853b02a_0.conda +https://conda.anaconda.org/conda-forge/linux-64/rocm-core-7.2.4-h54a6638_0.conda +https://conda.anaconda.org/conda-forge/linux-64/snappy-1.2.2-h03e3b7b_1.conda +https://conda.anaconda.org/conda-forge/linux-64/xorg-libsm-1.2.6-he73a12e_0.conda +https://conda.anaconda.org/conda-forge/linux-64/zlib-ng-2.2.5-hde8ca8f_1.conda +https://conda.anaconda.org/conda-forge/linux-64/blosc-1.21.6-he440d0b_1.conda +https://conda.anaconda.org/conda-forge/linux-64/brotli-bin-1.2.0-hb03c661_1.conda +https://conda.anaconda.org/conda-forge/linux-64/c-blosc2-2.15.2-h3122c55_1.conda +https://conda.anaconda.org/conda-forge/linux-64/fftw-3.3.11-nompi_h3b011a4_100.conda +https://conda.anaconda.org/conda-forge/linux-64/hdf4-4.2.15-h2a13503_7.conda +https://conda.anaconda.org/conda-forge/linux-64/icu-75.1-he02047a_0.conda +https://conda.anaconda.org/conda-forge/linux-64/krb5-1.21.3-h659f571_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libfreetype-2.14.3-ha770c72_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libglib-2.84.0-h2ff4ddf_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.68.1-h877daf1_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libtiff-4.7.2-h9d88235_0.conda +https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-2.3.4-hb03c661_1.conda +https://conda.anaconda.org/conda-forge/linux-64/perl-5.32.1-7_hd590300_perl5.conda +https://conda.anaconda.org/conda-forge/linux-64/python-3.10.20-h267e890_1_cpython.conda +https://conda.anaconda.org/conda-forge/linux-64/qhull-2020.2-h434a139_5.conda +https://conda.anaconda.org/conda-forge/linux-64/xorg-libx11-1.8.13-he1eb515_0.conda +https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.1-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/attrs-26.1.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/babel-2.18.0-pyhcf101f3_1.conda +https://conda.anaconda.org/conda-forge/linux-64/backports.zstd-1.6.0-py310h69bd2ac_0.conda +https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-hed03a55_1.conda +https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py310hba01987_1.conda +https://conda.anaconda.org/conda-forge/noarch/cached_property-1.5.2-pyha770c72_2.conda +https://conda.anaconda.org/conda-forge/noarch/cachetools-7.1.4-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/certifi-2026.6.17-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/charset-normalizer-3.4.9-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/comm-0.2.3-pyhe01879c_0.conda +https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhcf101f3_2.conda +https://conda.anaconda.org/conda-forge/linux-64/cyrus-sasl-2.1.28-hd9c7081_0.conda +https://conda.anaconda.org/conda-forge/linux-64/debugpy-1.8.21-py310h25320af_0.conda +https://conda.anaconda.org/conda-forge/noarch/decorator-5.3.1-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/defusedxml-0.7.1-pyhd8ed1ab_0.tar.bz2 +https://conda.anaconda.org/conda-forge/noarch/executing-2.2.1-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/linux-64/fontconfig-2.18.1-h27c8c51_0.conda +https://conda.anaconda.org/conda-forge/linux-64/freetype-2.14.3-ha770c72_0.conda +https://conda.anaconda.org/conda-forge/linux-64/greenlet-3.5.3-py310h25320af_0.conda +https://conda.anaconda.org/conda-forge/noarch/hpack-4.2.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/hyperframe-6.1.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/idna-3.18-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/json5-0.15.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/jsonpointer-3.1.1-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/jupyterlab_widgets-3.0.16-pyhcf101f3_1.conda +https://conda.anaconda.org/conda-forge/linux-64/kiwisolver-1.5.0-py310haaf941d_0.conda +https://conda.anaconda.org/conda-forge/noarch/lark-1.3.1-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/linux-64/lcms2-2.19.1-h0c24ade_1.conda +https://conda.anaconda.org/conda-forge/linux-64/libboost-1.86.0-hed09d94_4.conda +https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.18.0-h4e3cde8_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libxml2-2.13.9-h04c0eec_0.conda +https://conda.anaconda.org/conda-forge/linux-64/markupsafe-3.0.3-py310h3406613_1.conda +https://conda.anaconda.org/conda-forge/noarch/mda-xdrlib-0.2.0-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/munkres-1.1.4-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/nest-asyncio2-1.7.2-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/networkx-3.4.2-pyh267e887_2.conda +https://conda.anaconda.org/conda-forge/linux-64/ocl-icd-system-1.0.0-1.tar.bz2 +https://conda.anaconda.org/conda-forge/linux-64/openjpeg-2.5.4-h55fea9a_0.conda +https://conda.anaconda.org/conda-forge/noarch/packaging-26.2-pyhc364b38_0.conda +https://conda.anaconda.org/conda-forge/noarch/pandocfilters-1.5.0-pyhd8ed1ab_0.tar.bz2 +https://conda.anaconda.org/conda-forge/noarch/parso-0.8.7-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/pickleshare-0.7.5-pyhd8ed1ab_1004.conda +https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.10.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/prometheus_client-0.25.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/linux-64/psutil-7.2.2-py310h139afa4_0.conda +https://conda.anaconda.org/conda-forge/noarch/ptyprocess-0.7.0-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/pure_eval-0.2.3-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/py-cpuinfo-9.0.0-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/pycparser-3.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/pygments-2.20.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.3.2-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/pysocks-1.7.1-pyha55dd90_7.conda +https://conda.anaconda.org/conda-forge/noarch/python-constraint-1.4.0-pyhff2d567_1.conda +https://conda.anaconda.org/conda-forge/noarch/python-fastjsonschema-2.21.2-pyhe01879c_0.conda +https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2026.3-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/pytz-2026.2-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/linux-64/pyyaml-6.0.3-py310h3406613_1.conda +https://conda.anaconda.org/conda-forge/noarch/rfc3986-validator-0.1.1-pyh9f0ad1d_0.tar.bz2 +https://conda.anaconda.org/conda-forge/linux-64/rpds-py-0.30.0-py310hd8f68c5_0.conda +https://conda.anaconda.org/conda-forge/noarch/send2trash-2.1.0-pyha191276_1.conda +https://conda.anaconda.org/conda-forge/noarch/setuptools-83.0.0-pyh332efcf_0.conda +https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhe01879c_1.conda +https://conda.anaconda.org/conda-forge/noarch/sniffio-1.3.1-pyhd8ed1ab_2.conda +https://conda.anaconda.org/conda-forge/noarch/soupsieve-2.8.4-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/tinydb-4.8.2-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/tomli-2.4.1-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/linux-64/tornado-6.5.7-py310h7c4b9e2_0.conda +https://conda.anaconda.org/conda-forge/noarch/tqdm-4.68.4-pyh8f84b5b_0.conda +https://conda.anaconda.org/conda-forge/noarch/traitlets-5.15.1-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.16.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/typing_utils-0.1.0-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/linux-64/unicodedata2-17.0.1-py310h7c4b9e2_0.conda +https://conda.anaconda.org/conda-forge/noarch/uri-template-1.3.0-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/validators-0.35.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/wcwidth-0.8.2-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/webcolors-25.10.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/webencodings-0.5.1-pyhd8ed1ab_3.conda +https://conda.anaconda.org/conda-forge/noarch/websocket-client-1.9.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/widgetsnbextension-4.0.15-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/xmltodict-1.0.4-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/linux-64/xorg-libxext-1.3.7-hb03c661_0.conda +https://conda.anaconda.org/conda-forge/linux-64/xorg-libxrender-0.9.12-hb9d3cd8_0.conda +https://conda.anaconda.org/conda-forge/linux-64/xorg-libxt-1.3.1-hb9d3cd8_0.conda +https://conda.anaconda.org/conda-forge/linux-64/zeromq-4.3.5-h387f397_9.conda +https://conda.anaconda.org/conda-forge/noarch/zipp-4.1.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/async-lru-2.3.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/bleach-6.4.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/cached-property-1.5.2-hd8ed1ab_2.conda +https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3394656_0.conda +https://conda.anaconda.org/conda-forge/linux-64/cffi-1.17.1-py310h8deb56e_0.conda +https://conda.anaconda.org/conda-forge/noarch/exceptiongroup-1.3.1-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/linux-64/fonttools-4.63.0-py310h3406613_0.conda +https://conda.anaconda.org/conda-forge/noarch/freetype-py-2.3.0-pyhd8ed1ab_0.tar.bz2 +https://conda.anaconda.org/conda-forge/noarch/h11-0.16.0-pyhcf101f3_1.conda +https://conda.anaconda.org/conda-forge/noarch/h2-4.3.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/linux-64/hdf5-1.14.4-nompi_h2d575fe_105.conda +https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-9.0.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/importlib_resources-7.1.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/jedi-0.20.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/jinja2-3.1.6-pyhcf101f3_1.conda +https://conda.anaconda.org/conda-forge/noarch/joblib-1.5.3-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/jupyter_core-5.9.1-pyhc90fa1f_0.conda +https://conda.anaconda.org/conda-forge/noarch/jupyterlab_pygments-0.3.0-pyhd8ed1ab_2.conda +https://conda.anaconda.org/conda-forge/linux-64/libhwloc-2.12.1-default_h3d81e11_1000.conda +https://conda.anaconda.org/conda-forge/linux-64/libxslt-1.1.43-h7a3aeb2_0.conda +https://conda.anaconda.org/conda-forge/noarch/matplotlib-inline-0.2.2-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/mistune-3.3.3-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/openff-amber-ff-ports-0.0.4-pyhca7485f_0.conda +https://conda.anaconda.org/conda-forge/noarch/openff-forcefields-2024.09.0-pyhff2d567_0.conda +https://conda.anaconda.org/conda-forge/linux-64/openldap-2.6.10-he970967_0.conda +https://conda.anaconda.org/conda-forge/noarch/overrides-7.7.0-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/pexpect-4.9.0-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/linux-64/pillow-12.0.0-py310h049bd52_1.conda +https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.52-pyha770c72_0.conda +https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhe01879c_2.conda +https://conda.anaconda.org/conda-forge/noarch/python-json-logger-4.1.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/linux-64/pyzmq-27.1.0-py310ha71cbf4_3.conda +https://conda.anaconda.org/conda-forge/noarch/referencing-0.37.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/rfc3339-validator-0.1.4-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/rfc3987-syntax-1.1.0-pyhe01879c_1.conda +https://conda.anaconda.org/conda-forge/noarch/smirnoff99frosst-1.1.0.1-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/terminado-0.18.1-pyhc90fa1f_1.conda +https://conda.anaconda.org/conda-forge/noarch/tinycss2-1.4.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/typing-extensions-4.16.0-h69aa097_0.conda +https://conda.anaconda.org/conda-forge/noarch/typing-inspection-0.4.2-pyhcf101f3_2.conda +https://conda.anaconda.org/conda-forge/noarch/wheel-0.47.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/annotated-types-0.7.0-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/anyio-4.14.1-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-25.1.0-py310h7c4b9e2_2.conda +https://conda.anaconda.org/conda-forge/noarch/arrow-1.4.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/beautifulsoup4-4.15.0-pyha770c72_0.conda +https://conda.anaconda.org/conda-forge/noarch/bleach-with-css-6.4.0-hac0b51c_0.conda +https://conda.anaconda.org/conda-forge/noarch/bson-0.5.10-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/flexcache-0.3-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/flexparser-0.4-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/fqdn-1.5.1-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/ipython-8.37.0-pyh8f84b5b_0.conda +https://conda.anaconda.org/conda-forge/noarch/jsonschema-specifications-2025.9.1-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/jupyter-builder-1.0.2-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/jupyter_client-8.9.1-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/jupyter_server_terminals-0.5.4-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libnetcdf-4.9.2-nompi_h5ddbaa4_116.conda +https://conda.anaconda.org/conda-forge/linux-64/libpq-18.1-h5c52fec_2.conda +https://conda.anaconda.org/conda-forge/linux-64/librdkit-2025.09.5-h3c5c181_0.conda +https://conda.anaconda.org/conda-forge/linux-64/lxml-6.0.2-py310h93f867a_0.conda +https://conda.anaconda.org/conda-forge/noarch/openff-utilities-0.1.15-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/pip-26.1.2-pyh8b19718_0.conda +https://conda.anaconda.org/conda-forge/linux-64/pycairo-1.29.0-py310h8c3e0f7_1.conda +https://conda.anaconda.org/conda-forge/linux-64/pydantic-core-2.33.2-py310hd8f68c5_1.conda +https://conda.anaconda.org/conda-forge/linux-64/sqlalchemy-2.0.51-py310h139afa4_0.conda +https://conda.anaconda.org/conda-forge/linux-64/tbb-2022.3.0-h8d10470_1.conda +https://conda.anaconda.org/conda-forge/noarch/urllib3-2.7.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/argon2-cffi-25.1.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/httpcore-1.0.9-pyh29332c3_0.conda +https://conda.anaconda.org/conda-forge/noarch/ipykernel-7.3.0-pyha191276_0.conda +https://conda.anaconda.org/conda-forge/noarch/ipywidgets-8.1.8-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/isoduration-20.11.0-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/jsonschema-4.26.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/linux-64/mkl-2025.3.1-h0e700b2_12.conda +https://conda.anaconda.org/conda-forge/linux-64/netcdf-fortran-4.6.1-nompi_ha5d1325_108.conda +https://conda.anaconda.org/conda-forge/noarch/pint-0.24.4-pyhe01879c_2.conda +https://conda.anaconda.org/conda-forge/noarch/pydantic-2.11.10-pyh3cfb1c2_0.conda +https://conda.anaconda.org/conda-forge/noarch/requests-2.34.2-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/rlpycairo-0.4.0-pyh6c17108_0.conda +https://conda.anaconda.org/conda-forge/noarch/httpx-0.28.1-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/jsonschema-with-format-nongpl-4.26.0-hcf101f3_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libblas-3.11.0-6_h5875eb1_mkl.conda +https://conda.anaconda.org/conda-forge/noarch/nbformat-5.10.4-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/reportlab-5.0.0-pyhc364b38_0.conda +https://conda.anaconda.org/conda-forge/noarch/jupyter_events-0.12.1-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libcblas-3.11.0-6_hfef963f_mkl.conda +https://conda.anaconda.org/conda-forge/linux-64/liblapack-3.11.0-6_h5e43f62_mkl.conda +https://conda.anaconda.org/conda-forge/noarch/nbclient-0.11.0-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/linux-64/arpack-3.9.1-nompi_hf03ea27_102.conda +https://conda.anaconda.org/conda-forge/noarch/nbconvert-core-7.17.1-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/linux-64/numpy-2.2.6-py310hefbff90_0.conda +https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.2-py310h3788b33_0.conda +https://conda.anaconda.org/conda-forge/noarch/jupyter_server-2.20.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/linux-64/libboost-python-1.86.0-py310hc563356_5.conda +https://conda.anaconda.org/conda-forge/linux-64/numexpr-2.14.1-mkl_py310h81ddd15_1.conda +https://conda.anaconda.org/conda-forge/noarch/openff-units-0.3.1-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/linux-64/pandas-2.3.3-py310h0158d43_2.conda +https://conda.anaconda.org/conda-forge/noarch/pyedr-0.8.0-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/linux-64/scipy-1.15.2-py310h1d65ade_0.conda +https://conda.anaconda.org/conda-forge/noarch/jupyter-lsp-2.3.1-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/jupyterlab_server-2.28.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/linux-64/matplotlib-base-3.10.9-py310hfde16b3_0.conda +https://conda.anaconda.org/conda-forge/noarch/notebook-shim-0.2.4-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-base-0.16.10-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/linux-64/openmm-8.5.2-py310hc82e367_0.conda +https://conda.anaconda.org/conda-forge/noarch/panedr-0.8.0-pyhd8ed1ab_1.conda +https://conda.anaconda.org/conda-forge/linux-64/parmed-4.3.1-py310hc559de4_1.conda +https://conda.anaconda.org/conda-forge/linux-64/pytables-3.10.1-py310h431dcdc_4.conda +https://conda.anaconda.org/conda-forge/linux-64/ambertools-24.8-cuda_None_nompi_py310h834fefc_101.conda +https://conda.anaconda.org/conda-forge/noarch/jupyterlab-4.6.1-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/linux-64/mdtraj-1.10.3-py310h4cdbd58_0.conda +https://conda.anaconda.org/conda-forge/noarch/openff-interchange-base-0.4.2-pyhd8ed1ab_3.conda +https://conda.anaconda.org/conda-forge/linux-64/rdkit-2025.09.5-py310hd71299c_0.conda +https://conda.anaconda.org/conda-forge/noarch/notebook-7.6.0-pyhcf101f3_0.conda +https://conda.anaconda.org/conda-forge/noarch/openff-interchange-0.4.2-pyhd8ed1ab_3.conda +https://conda.anaconda.org/conda-forge/noarch/openff-toolkit-0.16.10-pyhd8ed1ab_0.conda +https://conda.anaconda.org/conda-forge/noarch/openmmforcefields-0.14.2-pyhd8ed1ab_0.conda diff --git a/CupOFMoCA-PROTAC/md/psa_ensemble.py b/CupOFMoCA-PROTAC/md/psa_ensemble.py new file mode 100644 index 0000000000000000000000000000000000000000..e010c46fdf39bf2868bb54d3b47ebec936188513 --- /dev/null +++ b/CupOFMoCA-PROTAC/md/psa_ensemble.py @@ -0,0 +1,73 @@ +#!/usr/bin/env python +"""3D polar surface area over an MD ensemble. + +Element-based PSA: N, O and polar H, Bondi radii, 1.4 A probe, mdtraj +shrake_rupley. validate_psa.py checks this code path against the published +grazoprevir numbers. Lower PSA in the membrane mimic tracks higher passive +permeability. + +Polar atoms are indexed from each run's SDF, so the SDF and MD atom orders must +agree. A run whose ligand atom count does not match its SDF is reported and +dropped from the table rather than summed over the wrong atoms. + +Usage: + python psa_ensemble.py egfrvhl_rank4 ms39_ref --solvent chloroform --out psa.npy +""" +import argparse, glob, os +import numpy as np +import mdtraj as md +from rdkit import Chem + + +def polar_idx_from_sdf(sdf): + m = Chem.MolFromMolFile(sdf, removeHs=False) + idx = [] + for a in m.GetAtoms(): + s = a.GetSymbol() + if s in ("N", "O"): + idx.append(a.GetIdx()) + elif s == "H" and any(nb.GetSymbol() in ("N", "O") for nb in a.GetNeighbors()): + idx.append(a.GetIdx()) + return idx, m.GetNumAtoms() + + +def main(): + ap = argparse.ArgumentParser() + ap.add_argument("runs", nargs="+", help="run directories, one per compound") + ap.add_argument("--solvent", default="chloroform") + ap.add_argument("--stride", type=int, default=20) + ap.add_argument("--out", default=None, help="optional .npy dump of the per-frame values") + a = ap.parse_args() + + print(f"{'compound':16s}{'n_pol':6s}{'3D PSA (A^2) mean(std)':24s}{'frames':8s}") + print("-" * 56) + out = {} + for run in a.runs: + name = os.path.basename(run.rstrip("/")) + pol, nat = polar_idx_from_sdf(os.path.join(run, f"{name}.sdf")) + tops = glob.glob(os.path.join(run, a.solvent, "*_solvated.pdb")) + if not tops: + print(f"{name:16s} no {a.solvent} topology"); continue + vals = [] + for dcd in sorted(glob.glob(os.path.join(run, a.solvent, "rep*", f"{name}_prod.dcd"))): + tr = md.load(dcd, top=tops[0], stride=a.stride) + lig = [at.index for r in tr.topology.residues + if not r.is_water and r.n_atoms > 5 for at in r.atoms] + sub = tr.atom_slice(lig) + if sub.n_atoms != nat: + print(f"{name:16s} atom count mismatch md={sub.n_atoms} sdf={nat}") + vals = None + break + sasa = md.shrake_rupley(sub, mode="atom", probe_radius=0.14) # nm^2 + vals.extend((sasa[:, pol].sum(1) * 100.0).tolist()) # A^2 per frame + if vals: + v = np.array(vals) + print(f"{name:16s}{len(pol):<6d}{f'{v.mean():.0f} ({v.std():.0f})':24s}{len(v):<8d}") + out[name] = dict(mean=float(v.mean()), std=float(v.std()), vals=v.tolist()) + if a.out and out: + np.save(a.out, out, allow_pickle=True) + print(f"\nsaved {a.out}") + + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/md/psa_method_probe.py b/CupOFMoCA-PROTAC/md/psa_method_probe.py new file mode 100644 index 0000000000000000000000000000000000000000..414e3840b89349de785b69fd0a34fa482da70fa1 --- /dev/null +++ b/CupOFMoCA-PROTAC/md/psa_method_probe.py @@ -0,0 +1,71 @@ +#!/usr/bin/env python +"""Compare polar-atom selection conventions for 3D PSA on a finished run. + +The element-based selection (N, O, polar H) and the charge-threshold selection +used in the reference work give different absolute PSA values on the same +trajectory. This prints both, sweeping the charge threshold, so a gap against +published numbers can be attributed to convention rather than to conformation. +Charges come from the run's AM1-BCC cache, so nothing is recomputed. + +Takes a run name rather than a path and resolves // against the +current directory, so run it from the md folder. Solvent defaults to chloroform. + +Usage: + python psa_method_probe.py egfrvhl_rank4 [solvent] +""" +import json, glob, numpy as np, mdtraj as md +import xml.etree.ElementTree as ET + +def cached_charges(cache_path): + d = json.load(open(cache_path)) + entry = list(list(d.values())[0].values())[0] # {'openff-2.2.0': {'1': {'ffxml': ...}}} + ffxml = entry["ffxml"] + root = ET.fromstring(ffxml) + # type -> charge from NonbondedForce + q_by_type = {} + for a in root.iter("Atom"): + if a.get("charge") is not None and a.get("type") is not None: + q_by_type[a.get("type")] = float(a.get("charge")) + # atom order from the Residue template + res = root.find(".//Residues/Residue") + order = [a.get("type") for a in res.findall("Atom")] + return np.array([q_by_type[t] for t in order]) + +def main(): + import sys + NAME = sys.argv[1] if len(sys.argv) > 1 else "egfrvhl_rank4" + SOL = sys.argv[2] if len(sys.argv) > 2 else "chloroform" + q = cached_charges(f"{NAME}/{SOL}/ff_cache.json") + print(f"charges from cache: n={len(q)} range [{q.min():.2f},{q.max():.2f}] " + f"#|q|>1.0={(np.abs(q) > 1.0).sum()}") + + top = glob.glob(f"{NAME}/{SOL}/*_solvated.pdb")[0] + reps = sorted(glob.glob(f"{NAME}/{SOL}/rep*/{NAME}_prod.dcd")) + tr = md.join([md.load(r, top=top) for r in reps]) + lig = [a.index for r in tr.topology.residues if not r.is_water and r.n_atoms > 5 + for a in r.atoms] + t = tr.atom_slice(lig); t.center_coordinates(); L = t.topology + syms = [a.element.symbol for a in L.atoms] + if len(syms) != len(q): + print(f"atom-count mismatch: cache {len(q)} vs MD {len(syms)}"); return + sasa = md.shrake_rupley(t, mode="atom", probe_radius=0.14) # nm^2 + def area(mask): return (sasa[:, mask].sum(1) * 100.0).mean() + + nbr = {} + for b in L.bonds: + nbr.setdefault(b[0].index, []).append(b[1].index) + nbr.setdefault(b[1].index, []).append(b[0].index) + elem = np.array([i for i, a in enumerate(L.atoms) + if a.element.symbol in ("N", "O") or (a.element.symbol == "H" and + any(L.atom(j).element.symbol in ("N", "O") for j in nbr.get(a.index, [])))]) + + print(f"\nelement selection (N, O, polar H): {area(elem):.0f} A2 ({len(elem)} atoms)") + print("charge-threshold selection:") + print(f" {'|q|>thr':>8s}{'#atoms':>8s}{'PSA':>7s}") + for thr in [0.10, 0.15, 0.20, 0.25, 0.30, 0.40, 0.50]: + m = np.abs(q) > thr + print(f" {thr:>8.2f}{int(m.sum()):>8d}{area(m):>7.0f}") + print("\nreference permeable band = 190-265 A2") + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/md/reference_protocol.md b/CupOFMoCA-PROTAC/md/reference_protocol.md new file mode 100644 index 0000000000000000000000000000000000000000..b6d19899d590b571f352018448e92d72526014d6 --- /dev/null +++ b/CupOFMoCA-PROTAC/md/reference_protocol.md @@ -0,0 +1,58 @@ +# Reference protocol and permeability yardsticks + +The MD pipeline in this folder is a deliberate copy of one published protocol, +with the numbers it should be read against collected here. + +## Sources + +- **"Linker-Dependent Folding Rationalizes PROTAC Cell Permeability," + *J. Med. Chem.* 2022 (PMC9574858).** The MD paper, and the template for + `protac_md.py` and `analyze_conformations.py`. Three CRBN/BRD4 PROTACs with + different linkers, PEG-like against alkyl. +- **Atilaw et al., "Solution Conformations Shed Light on PROTAC Cell + Permeability," *ACS Med. Chem. Lett.* 2021, 12, 107-114.** NMR plus Monte + Carlo conformational search and NAMFIS, not MD, on one VHL PROTAC (ERK5). It + is the source of the folded-versus-extended framing and of the Rg cutoff + below, nothing else. + +## Protocol + +| Setting | Reference choice | Here | +|---|---|---| +| Engine / ligand force field | Amber 18, GAFF, geometry pre-optimized in Gaussian | OpenMM 8, OpenFF Sage 2.2 with AM1-BCC charges | +| Solvent | explicit chloroform, ~3000 molecules, truncated octahedron | explicit chloroform via packmol, plus water as a polar reference | +| Production | 100 ns after equilibration | 50-100 ns, `--prod-ns` | +| Replicas | 3 | 3, independent velocity seeds | +| Ensemble | 300 K, PBC, ~10,000 snapshots per trajectory | 300 K / 1 bar NPT, 10 ps per frame | +| Convergence | RMSD, converged within 5-10 ns | RMSD to the first frame plus replica-mean spread | +| Analyses | Rg (cpptraj), 3D PSA (PyMOL), intramolecular H-bonds, PMI shape, PCA and K-means into 5 clusters | Rg, 3D PSA (mdtraj SASA over N, O and polar H), H-bonds, PCA and K-means | + +Chloroform stands in for the membrane interior: its dielectric constant of 4.8 +is close to what a molecule sees while crossing a bilayer. + +## Yardsticks + +- **Rg below 7 A** marks the folded, passively permeable regime. This cutoff is + from the 2021 NMR paper, on a single VHL PROTAC, and it does not separate the + compounds in the 2022 MD paper. +- **Mean Rg alone does not discriminate.** In the 2022 MD paper: + + | compound | P_passive (nm/s) | dominant Rg | compact local minimum | + |---|---|---|---| + | PROTAC 1, most permeable | 30 ± 1.5 | just over 8 A | 5.6 A | + | PROTAC 2 | 11 ± 1.7 | just over 7 A | 5.5 A | + | PROTAC 3, least permeable | 6 ± 1.4 | 7-9.5 A, extended | none | + + Their most permeable compound sits mainly just above 8 A, overlapping their + worst. What separates the two is whether a compact minimum near 5.5 A is + accessible at all: PROTACs 1 and 2 have one, PROTAC 3 does not. Report the Rg + distribution and the compact-state population, which is what `rg_basins.py` + computes, rather than the mean. Absolute Rg is also not strictly transferable + across chemical series; theirs is CRBN/BRD4, the runs here are VHL/EGFR. +- **3D PSA** rises as permeability falls: 190-265 A^2 for the two more permeable + compounds against 290-330 A^2 for the poorly permeable one. The rough cutoff + for low-to-moderate permeability is 200-210 A^2, from the 2021 paper. Absolute + values depend on the polar-atom selection; `validate_psa.py` and + `psa_method_probe.py` pin down where this convention sits relative to theirs. +- Permeability correlates inversely with 3D PSA and with intramolecular H-bond + count. diff --git a/CupOFMoCA-PROTAC/md/render_3d.py b/CupOFMoCA-PROTAC/md/render_3d.py new file mode 100644 index 0000000000000000000000000000000000000000..39791fca8bd542240988d6e2d161aa61335cd5a8 --- /dev/null +++ b/CupOFMoCA-PROTAC/md/render_3d.py @@ -0,0 +1,81 @@ +#!/usr/bin/env python +"""Ball-and-stick renders of two PROTAC conformations from a replica trajectory: +the most extended early frame beside the most collapsed late frame. Both frames +are also written out as PDBs for PyMOL / VMD / ChimeraX. + +Usage: + python render_3d.py --rep egfrvhl_rank4/chloroform/rep1 +""" +import argparse, glob, os +import numpy as np +import mdtraj as md +import matplotlib +matplotlib.use("Agg") +import matplotlib.pyplot as plt +from mpl_toolkits.mplot3d.art3d import Line3DCollection + +# CPK element colors and relative sizes +CPK = {"C": ("#4d4d4d", 55), "N": ("#3050f8", 70), "O": ("#ff2d2d", 70), + "S": ("#e6c200", 95), "Cl": ("#1fd01f", 95), "F": ("#6fd0c0", 60), + "H": ("#dddddd", 20)} + +def draw(ax, xyz, syms, bonds, title): + xyz = xyz - xyz.mean(0) + segs = [[xyz[i], xyz[j]] for i, j in bonds] + ax.add_collection3d(Line3DCollection(segs, colors="#888888", linewidths=1.6)) + for el in set(syms): + m = [k for k, s in enumerate(syms) if s == el] + c, sz = CPK.get(el, ("#cc44cc", 60)) + ax.scatter(xyz[m, 0], xyz[m, 1], xyz[m, 2], c=c, s=sz, + edgecolors="white", linewidths=0.4, depthshade=True) + ax.set_title(title, fontsize=12, weight="bold", color="#222", pad=0) + r = np.abs(xyz).max() * 1.05 + ax.set_xlim(-r, r); ax.set_ylim(-r, r); ax.set_zlim(-r, r) + ax.set_box_aspect((1, 1, 1)); ax.axis("off") + +def main(): + p = argparse.ArgumentParser() + p.add_argument("--rep", required=True, help="replica directory, e.g. //rep1") + p.add_argument("--name", default=None, help="run name (default: the run directory's name)") + p.add_argument("--report-ps", type=float, default=10.0, help="DCD frame interval") + a = p.parse_args() + rep = a.rep.rstrip("/") + name = a.name or os.path.basename(os.path.dirname(os.path.dirname(rep))) + + solvated = glob.glob(os.path.join(rep, os.pardir, "*_solvated.pdb"))[0] + traj = md.load(os.path.join(rep, f"{name}_prod.dcd"), top=solvated) + top = traj.topology + # the PROTAC is the one non-water residue with many atoms; water and ions are tiny + lig = [at.index for res in top.residues + if not res.is_water and res.n_atoms > 5 for at in res.atoms] + heavy = [i for i in lig if top.atom(i).element.symbol != "H"] + lset = set(heavy) + remap = {g: k for k, g in enumerate(heavy)} + bonds = [(remap[b0.index], remap[b1.index]) for b0, b1 in top.bonds + if b0.index in lset and b1.index in lset] + syms = [top.atom(i).element.symbol for i in heavy] + + sub = traj.atom_slice(heavy) + rg = md.compute_rg(sub) # nm + n = len(rg); early = slice(0, n // 3); late = slice(2 * n // 3, n) + fe = np.arange(n)[early][np.argmax(rg[early])] # extended + fc = np.arange(n)[late][np.argmin(rg[late])] # collapsed + xyz_A = sub.xyz * 10.0 # nm -> Angstrom + ns = a.report_ps / 1000.0 + + fig = plt.figure(figsize=(13, 6.5), dpi=150); fig.patch.set_facecolor("white") + ax1 = fig.add_subplot(121, projection="3d") + draw(ax1, xyz_A[fe], syms, bonds, f"Extended (t={fe*ns:.1f} ns, Rg={rg[fe]:.2f} nm)") + ax2 = fig.add_subplot(122, projection="3d") + draw(ax2, xyz_A[fc], syms, bonds, f"Collapsed (t={fc*ns:.1f} ns, Rg={rg[fc]:.2f} nm)") + fig.suptitle(f"Free-PROTAC conformations from MD - {name} (heavy atoms, H hidden)", + fontsize=13, weight="bold", color="#222", y=0.97) + out = os.path.join(rep, f"{name}_3d.png") + fig.savefig(out, facecolor="white", bbox_inches="tight"); print("wrote", out) + + sub[fe].save_pdb(os.path.join(rep, f"{name}_extended.pdb")) + sub[fc].save_pdb(os.path.join(rep, f"{name}_collapsed.pdb")) + print(f"extended frame {fe} (Rg {rg[fe]:.2f}), collapsed frame {fc} (Rg {rg[fc]:.2f})") + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/md/rg_basins.py b/CupOFMoCA-PROTAC/md/rg_basins.py new file mode 100644 index 0000000000000000000000000000000000000000..18e5679f66497ddc3b264e3cc9c925b7dc183930 --- /dev/null +++ b/CupOFMoCA-PROTAC/md/rg_basins.py @@ -0,0 +1,123 @@ +#!/usr/bin/env python +"""Rg free-energy profiles and basin populations for one or more finished runs. + +Mean Rg does not separate permeable from non-permeable PROTACs in the J. Med. +Chem. 2022 study: their most permeable compound sits mainly just above 8 A, +overlapping their least permeable one at 7-9.5 A. What separates them is whether +a compact minimum near 5.5 A is populated at all. This script computes, per +compound and solvent, + + PMF(Rg) = -kT ln P(Rg) + +locates its basins (local minima), and reports each basin's position and +population, plus the fraction of frames below 6 and 7 A. + +Ligand selection and the Rg calculation match analyze_conformations.py exactly +(non-water residue with >5 atoms, md.compute_rg on the centred ligand-only +trajectory). + +Usage: + python rg_basins.py egfrvhl_rank4 ms39_ref --solvents chloroform water +""" +import argparse, glob, os +import numpy as np +import mdtraj as md +from scipy.stats import gaussian_kde +from scipy.signal import find_peaks +import matplotlib; matplotlib.use("Agg") +import matplotlib.pyplot as plt + +KT = 0.593 # kcal/mol at 300 K + + +def pooled_rg(run_dir, solvent): + """Rg in Angstrom, pooled over replicas.""" + name = os.path.basename(run_dir.rstrip("/")) + tops = glob.glob(os.path.join(run_dir, solvent, f"{name}_*_solvated.pdb")) + dcds = sorted(glob.glob(os.path.join(run_dir, solvent, "rep*", f"{name}_prod.dcd"))) + if not tops or not dcds: + return None + out = [] + for d in dcds: + tr = md.load(d, top=tops[0]) + lig = [a.index for r in tr.topology.residues + if not r.is_water and r.n_atoms > 5 for a in r.atoms] + lt = tr.atom_slice(lig) + lt.center_coordinates() + out.append(md.compute_rg(lt) * 10.0) # nm -> A + return np.concatenate(out) + + +def basins(rg, prom_frac=0.05): + """Basins = peaks of P(Rg). Returns (grid, pmf, [(rg_position, population)]).""" + grid = np.linspace(rg.min() - 0.3, rg.max() + 0.3, 400) + dens = gaussian_kde(rg, bw_method=0.12)(grid) + pmf = -KT * np.log(np.clip(dens, 1e-12, None)) + pmf -= pmf.min() + pk, _ = find_peaks(dens, prominence=prom_frac * dens.max()) + if len(pk) == 0: + pk = np.array([int(np.argmax(dens))]) + # valley boundaries between adjacent peaks assign frames to basins + edges = [rg.min() - 1e-6] + for a, b in zip(pk[:-1], pk[1:]): + edges.append(grid[a + int(np.argmin(dens[a:b]))]) + edges.append(rg.max() + 1e-6) + out = [] + for i, p in enumerate(pk): + pop = float(((rg > edges[i]) & (rg <= edges[i + 1])).mean()) + out.append((float(grid[p]), pop)) + return grid, pmf, out + + +def main(): + ap = argparse.ArgumentParser() + ap.add_argument("runs", nargs="+", help="run directories, one per compound") + ap.add_argument("--solvents", nargs="+", default=["chloroform", "water"]) + ap.add_argument("--plot-solvent", default="chloroform", + help="solvent whose PMFs go into the figure") + ap.add_argument("--out", default="rg_basins.png") + a = ap.parse_args() + + print(f"{'compound':22s}{'solv':6s}{'mean':>7s}{'basins (Rg A, pop%)':>44s}{'<6A':>7s}{'<7A':>7s}") + print("-" * 96) + results = {} + for run in a.runs: + label = os.path.basename(run.rstrip("/")) + for sol in a.solvents: + rg = pooled_rg(run, sol) + if rg is None: + continue + grid, pmf, bs = basins(rg) + results[(label, sol)] = (rg, grid, pmf, bs) + btxt = " ".join(f"{p:.2f}({100*w:.0f}%)" for p, w in bs) + print(f"{label:22s}{sol[:5]:6s}{rg.mean():7.2f}{btxt:>44s}" + f"{100*(rg<6.0).mean():6.0f}%{100*(rg<7.0).mean():6.0f}%") + + have = [k for k in results if k[1] == a.plot_solvent] + if not have: + return + fig, ax = plt.subplots(figsize=(11, 6.5), dpi=150) + fig.patch.set_facecolor("white") + cmap = plt.get_cmap("viridis") + for i, key in enumerate(have): + _, grid, pmf, _ = results[key] + ax.plot(grid, pmf, lw=2.2, color=cmap(i / max(1, len(have) - 1)), label=key[0]) + ax.axvspan(5.4, 5.7, color="#009E73", alpha=0.12) + ax.text(5.55, ax.get_ylim()[1] * 0.94, "reference compact\nminimum 5.5-5.6 A", + ha="center", fontsize=8.5, color="#009E73", weight="bold") + ax.axvspan(7.0, 9.5, color="#C0392B", alpha=0.07) + ax.text(8.25, ax.get_ylim()[1] * 0.94, "reference least-permeable\ncompound 7-9.5 A", + ha="center", fontsize=8.5, color="#C0392B", weight="bold") + ax.set_xlabel("Radius of gyration (A)") + ax.set_ylabel("PMF -kT ln P(Rg) (kcal/mol)") + ax.set_title(f"Rg free-energy profiles in {a.plot_solvent}", + fontsize=13, weight="bold", loc="left") + ax.set_ylim(0, 3.2); ax.legend(fontsize=8.5, frameon=False, ncol=2) + ax.grid(alpha=0.25) + fig.tight_layout() + fig.savefig(a.out, facecolor="white") + print(f"\nwrote {a.out}") + + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/md/run_candidate.sh b/CupOFMoCA-PROTAC/md/run_candidate.sh new file mode 100644 index 0000000000000000000000000000000000000000..8e6d093b7fff717992e22ab5bc13ff9f106b7b74 --- /dev/null +++ b/CupOFMoCA-PROTAC/md/run_candidate.sh @@ -0,0 +1,73 @@ +#!/bin/bash +# Detached driver for one PROTAC candidate: chloroform 3 x 50 ns, analysis, +# then water 3 x 50 ns, analysis. The chloroform AM1-BCC charge cache is staged +# into the water run so sqm is only paid once. +# +# run_candidate.sh [WAIT_LOGFILE] [WAIT_MARKER] +# +# With WAIT_LOGFILE and WAIT_MARKER the job queues instead of starting: it polls +# that log until the marker appears (the predecessor on the same GPU printed +# CANDIDATE_DONE), so two jobs never share a card. Waiting greps a file rather +# than process names, which would otherwise match this script's own cmdline. +# WAIT_LOGFILE resolves against this script's directory, not the caller's cwd, +# and after MAXWAIT the job stops waiting and starts anyway, which can put two +# jobs on one card. +set -u + +NAME="$1"; GPU="$2"; SMI="$3"; WLOG="${4:-}"; WMARK="${5:-}" +MD="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)" +CONDA_ENV="${CONDA_ENV:-protacmd}" +MAXWAIT=$((14*3600)) # never queue longer than this + +if [ -n "${CONDA_SH:-}" ]; then + source "$CONDA_SH" +elif [ -n "${CONDA_EXE:-}" ]; then + source "$(dirname "$(dirname "$CONDA_EXE")")/etc/profile.d/conda.sh" +fi +conda activate "$CONDA_ENV" +cd "$MD" + +log() { echo "[$(date '+%Y-%m-%d %H:%M:%S')] $*"; } + +log "CANDIDATE_START name=$NAME gpu=$GPU" + +if [ -n "$WLOG" ] && [ -n "$WMARK" ]; then + log "QUEUED on GPU $GPU: waiting for '$WMARK' in $WLOG ..." + waited=0 + until grep -q "$WMARK" "$MD/$WLOG" 2>/dev/null; do + sleep 60; waited=$((waited+60)) + if [ "$waited" -ge "$MAXWAIT" ]; then + log "waited ${waited}s without seeing '$WMARK', starting anyway"; break + fi + [ $((waited % 1800)) -eq 0 ] && log " ... still waiting (${waited}s)" + done + log "predecessor finished after ${waited}s, starting $NAME on GPU $GPU" +fi + +nvidia-smi --query-gpu=index,utilization.gpu,memory.used --format=csv,noheader | sed 's/^/[gpu] /' + +run_solvent() { + local sol="$1" + log "=== $NAME / $sol : 3 x 50 ns START ===" + python protac_md.py --solvent "$sol" --replicas 3 --prod-ns 50 \ + --smiles "$SMI" --name "$NAME" --gpu "$GPU" + local rc=$? + log "=== $NAME / $sol : MD finished rc=$rc ===" + if [ $rc -eq 0 ]; then + log "--- $NAME / $sol : analysis START ---" + python analyze_conformations.py --dir "$NAME/$sol" --name "$NAME" + log "--- $NAME / $sol : analysis finished rc=$? ---" + else + log "$NAME / $sol MD failed (rc=$rc), skipping analysis" + fi +} + +run_solvent chloroform +CH="$MD/$NAME/chloroform/ff_cache.json" +if [ -s "$CH" ]; then + mkdir -p "$MD/$NAME/water"; cp -f "$CH" "$MD/$NAME/water/ff_cache.json" + log "staged charge cache -> $NAME/water/ff_cache.json" +fi +run_solvent water + +log "CANDIDATE_DONE name=$NAME" diff --git a/CupOFMoCA-PROTAC/md/ternary_span.py b/CupOFMoCA-PROTAC/md/ternary_span.py new file mode 100644 index 0000000000000000000000000000000000000000..057919e321484f2a8449ae0fb3d3420f59033a65 --- /dev/null +++ b/CupOFMoCA-PROTAC/md/ternary_span.py @@ -0,0 +1,111 @@ +#!/usr/bin/env python +"""Warhead-to-E3 span distribution from the water ensembles. + +Per frame, the distance between the centroid of the warhead core (the group that +occupies the target pocket) and the centroid of the E3 ligand core. In a +productive ternary complex that span has to bridge the two pockets, so the +distribution shows which separations a linker can hold. Water, not chloroform: +the ternary complex forms in the cytosol. + +This is a description of reach, not a degradation score; scoring it needs a +target ternary geometry from docking. Replica spread is printed alongside so +poorly converged runs are visible. + +Default SMARTS are for the EGFR-VHL series (anilinoquinazoline warhead, +4-hydroxyproline E3 anchor); override with --warhead-smarts / --e3-smarts. + +Usage: + python ternary_span.py egfrvhl_rank4 ms39_ref --out span.png +""" +import argparse, glob, os +import numpy as np +import mdtraj as md +from rdkit import Chem +from scipy.stats import gaussian_kde +import matplotlib; matplotlib.use("Agg") +import matplotlib.pyplot as plt + +WH_SMARTS = "c1cc2ncncc2cc1" # quinazoline bicyclic, target pocket +E3_SMARTS = "[#6]1[#6][#6](O)[#6][#7]1" # 4-hydroxypyrrolidine, VHL pocket + + +def anchors(sdf, wh_smarts, e3_smarts): + m = Chem.MolFromMolFile(sdf, removeHs=False) + wh = list(m.GetSubstructMatch(Chem.MolFromSmarts(wh_smarts))) + e3 = list(m.GetSubstructMatch(Chem.MolFromSmarts(e3_smarts))) + syms = [a.GetSymbol() for a in m.GetAtoms()] + return wh, e3, syms + + +def spans_for_run(run, solvent, wh_smarts, e3_smarts): + """Per-replica span arrays (A), or None if the run can't be used.""" + name = os.path.basename(run.rstrip("/")) + tops = glob.glob(os.path.join(run, solvent, "*_solvated.pdb")) + dcds = sorted(glob.glob(os.path.join(run, solvent, "rep*", f"{name}_prod.dcd"))) + if not tops or not dcds: + print(f"{name:14s} no {solvent} data") + return None + wh, e3, sdf_syms = anchors(os.path.join(run, f"{name}.sdf"), wh_smarts, e3_smarts) + if not wh or not e3: + print(f"{name:14s} SMARTS match failed (wh={len(wh)} e3={len(e3)})") + return None + out = [] + for d in dcds: + tr = md.load(d, top=tops[0]) + lig = [a.index for r in tr.topology.residues + if not r.is_water and r.n_atoms > 5 for a in r.atoms] + sub = tr.atom_slice(lig) + if [a.element.symbol for a in sub.topology.atoms] != sdf_syms: + print(f"{name:14s} SDF/MD atom-order mismatch, skipping") + return None + xyz = sub.xyz * 10.0 # nm -> A + out.append(np.linalg.norm(xyz[:, wh, :].mean(1) - xyz[:, e3, :].mean(1), axis=1)) + return out + + +def main(): + ap = argparse.ArgumentParser() + ap.add_argument("runs", nargs="+", help="run directories, one per compound") + ap.add_argument("--solvent", default="water") + ap.add_argument("--warhead-smarts", default=WH_SMARTS) + ap.add_argument("--e3-smarts", default=E3_SMARTS) + ap.add_argument("--out", default="ternary_span.png") + a = ap.parse_args() + + fig, ax = plt.subplots(figsize=(11, 6.5), dpi=150) + fig.patch.set_facecolor("white") + cmap = plt.get_cmap("viridis") + print(f"{'compound':14s}{'mean span':>10s}{'sd':>6s}{'min':>6s}{'max':>6s}" + f"{'range':>7s}{'rep spread':>12s}") + print("-" * 67) + drawn = 0 + for i, run in enumerate(a.runs): + label = os.path.basename(run.rstrip("/")) + per_rep = spans_for_run(run, a.solvent, a.warhead_smarts, a.e3_smarts) + if not per_rep: + continue + s = np.concatenate(per_rep) + spread = float(np.std([r.mean() for r in per_rep])) + print(f"{label:14s}{s.mean():10.1f}{s.std():6.1f}{s.min():6.1f}" + f"{s.max():6.1f}{s.max()-s.min():7.1f}{spread:12.1f}") + grid = np.linspace(3, 25, 300) + ax.plot(grid, gaussian_kde(s, bw_method=0.15)(grid), lw=2.2, + color=cmap(i / max(1, len(a.runs) - 1)), + label=f"{label} ({s.mean():.0f} A)") + drawn += 1 + if not drawn: + return + ax.set_xlabel("warhead to E3 pharmacophore separation (A)") + ax.set_ylabel("probability density") + ax.set_title("Warhead to E3 span\n" + f"centroid distance between the pocket-binding groups ({a.solvent})", + fontsize=12.5, weight="bold", loc="left") + ax.legend(fontsize=8.5, frameon=False, ncol=2) + ax.grid(alpha=0.25) + fig.tight_layout() + fig.savefig(a.out, facecolor="white") + print(f"\nwrote {a.out}") + + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/md/validate_psa.py b/CupOFMoCA-PROTAC/md/validate_psa.py new file mode 100644 index 0000000000000000000000000000000000000000..ec4d3442c1629f2b9a28939f2349f5a80390ef8c --- /dev/null +++ b/CupOFMoCA-PROTAC/md/validate_psa.py @@ -0,0 +1,61 @@ +#!/usr/bin/env python +"""Sanity check for the 3D PSA code path used by psa_ensemble.py. + +Runs the same element-based PSA (N, O, polar H; Bondi radii; 1.4 A probe; mdtraj +shrake_rupley) on grazoprevir, whose solution-accessible 3D PSA is reported as +144-205 A^2 (174 A^2 for the crystal conformer) using a charge-threshold +selection in PyMOL. Agreement means the two conventions land on the same scale, +so PROTAC numbers from psa_ensemble.py can be read against published values. + +Needs no finished run: grazoprevir and its conformers are generated here, so it +takes seconds. + +Usage: + python validate_psa.py +""" +import numpy as np, tempfile, os +from rdkit import Chem +from rdkit.Chem import AllChem +import mdtraj as md + +# grazoprevir, PubChem CID 44603531 (SMILES field, verbatim) +SMI = "CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCC[C@@H]7C[C@H]7OC(=O)N1" + +m = Chem.AddHs(Chem.MolFromSmiles(SMI)) +p = AllChem.ETKDGv3(); p.randomSeed = 1; p.useRandomCoords = True +cids = AllChem.EmbedMultipleConfs(m, numConfs=25, params=p) +AllChem.MMFFOptimizeMoleculeConfs(m) +print(f"grazoprevir: {m.GetNumAtoms()} atoms, {len(cids)} conformers embedded") + +def is_polar(atom): + s = atom.GetSymbol() + if s in ("N", "O"): return True + if s == "H": + return any(nb.GetSymbol() in ("N", "O") for nb in atom.GetNeighbors()) + return False +polar = [a.GetIdx() for a in m.GetAtoms() if is_polar(a)] +print(f"polar atoms (N,O,polar-H): {len(polar)}") + +vals = [] +for cid in cids: + pdb = Chem.MolToPDBBlock(m, confId=cid) + with tempfile.NamedTemporaryFile("w", suffix=".pdb", delete=False) as fh: + fh.write(pdb); path = fh.name + t = md.load(path); os.unlink(path) + sasa = md.shrake_rupley(t, mode="atom", probe_radius=0.14)[0] # nm^2 + vals.append(sasa[polar].sum() * 100.0) # A^2 +vals = np.array(vals) +rg = [] +for cid in cids: + conf = m.GetConformer(cid) + xyz = np.array([list(conf.GetAtomPosition(i)) for i in range(m.GetNumAtoms())]) + xyz -= xyz.mean(0); rg.append(np.sqrt((xyz**2).sum(1).mean())) +rg = np.array(rg) + +print(f"\nelement-based 3D PSA over {len(vals)} conformers:") +print(f" min {vals.min():.0f} median {np.median(vals):.0f} max {vals.max():.0f} A2") +print(f" (most folded conformer, Rg={rg.min():.2f} A): PSA = {vals[np.argmin(rg)]:.0f} A2") +print(f"\nreported (PyMOL, |q|>1 selection): grazoprevir SA 3D PSA = 144-205 A2, crystal 174") +print(f" grazoprevir 2D TPSA (PubChem) = 204 A2") +inrange = ((vals >= 140) & (vals <= 210)).mean() * 100 +print(f"\n-> {inrange:.0f}% of the conformers fall in the reported 144-205 range") diff --git a/CupOFMoCA-PROTAC/requirements.txt b/CupOFMoCA-PROTAC/requirements.txt new file mode 100644 index 0000000000000000000000000000000000000000..747d929469d9cccdb8354cf1f6b7b75a4a5d27bf --- /dev/null +++ b/CupOFMoCA-PROTAC/requirements.txt @@ -0,0 +1,18 @@ +hydra-core==1.3.2 +imageio==2.31.1 +matplotlib==3.7.1 +networkx==2.8.7 +numpy==1.23 +omegaconf==2.3.0 +overrides==7.3.1 +pandas==1.4 +pyemd==1.0.0 +PyGSP==0.5.1 +pytorch_lightning==2.0.4 +scipy==1.11.0 +setuptools==68.0.0 +torch_geometric==2.3.1 +torchmetrics==0.11.4 +tqdm==4.65.0 +wandb==0.15.4 +seaborn \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/README.md b/CupOFMoCA-PROTAC/results/README.md new file mode 100644 index 0000000000000000000000000000000000000000..fde50c79af69407ae4c18ff99fe96ea4d75cb175 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/README.md @@ -0,0 +1,46 @@ +# Reported results + +The generation outputs and scored summaries behind the PROTAC tables. These are the +runs themselves, not a re-derivation: the aggregates here are what the paper reports. + +All runs use the optimized objective, recorded in the logs as the five-slot vector +`1 0 4 2 4` = `[classifier, morgan_fp, SA, chemotype, connectivity]`. The classifier is +applied as a hard mask and the Morgan-FP term is zero, so the three live weights are +`SA 4, chemotype 2, connectivity 4` — the `--weights 4.0 2.0 4.0` the current +`scripts/generate.py` takes. Seeds are 42 / 123 / 456, 100 candidates each. + +## `ablation_all/` — EGFR-VHL + +Five conditions × three seeds. `results.csv` is per-seed, `AGGREGATE.txt` is the +pooled mean ± std (population std, `ddof=0`). + +| condition | what it is | appears as | +|---|---|---| +| `both` | hard constraints + soft guidance; the full configuration | Table 3 EGFR-VHL, Table J8 "Both", Table H1 "Fine-tuned" | +| `hard` | validity gate only, no objective guidance | Table J8 "Hard constraints only" | +| `soft` | objective guidance only, no validity gate | Table J8 "Soft guidance only" | +| `accept_on` | full configuration plus the monotonic acceptance test | Table J3 "Acceptance on" | +| `base` | pre-fine-tuning DeFoG checkpoint | Table H1 "Base" | + +## `ablation_targets/` — BRD9-VHL and CDK6-CRBN + +Per-target directories hold the same per-seed `.smi` outputs plus `ftguid_scored.csv`, +the per-molecule scored table. At the top level: + +- `asm_valid.csv` — assembly validity per target × condition × seed +- `box_results.csv`, `phaseA_eval.csv` — property-window summaries +- `dm_ci.txt` — DegradeMaster mean, 95% CI, median and fraction ≥ 0.5 per target +- `VALIDATION.txt`, `AGGREGATE.txt` — pooled summaries + +## Excluded + +Per-step sampling traces (`*_steps.json`, ~288 MB) and driver logs (`*.gen.log`) are +not included. Re-running `scripts/generate.py` with the seed and weights above +regenerates them. + +## Note on counts + +`dm_ci.txt` reports the DegradeMaster pool as n=281 (BRD9-VHL) and n=265 (CDK6-CRBN), +while Table 3 states 247 and 249 assembly-valid molecules. The DegradeMaster pool is +therefore not identical to the assembly-valid set; check which population each column +was computed over before quoting these numbers. diff --git a/CupOFMoCA-PROTAC/results/ablation_all/AGGREGATE.txt b/CupOFMoCA-PROTAC/results/ablation_all/AGGREGATE.txt new file mode 100644 index 0000000000000000000000000000000000000000..77208ea0907f1d567131d2ac56737095dda46685 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/AGGREGATE.txt @@ -0,0 +1,9 @@ +OPTIMIZED weights 1 0 4 2 4 (both = accept_off = finetuned baseline) + +cond asm_valid SA MW_in_window% DegradeMaster +----------------------------------------------------------------------- +both 85.0 ± 3.6 2.8 ± 0.0 94.7 ± 1.9 0.5 ± 0.0 +hard 11.0 ± 3.7 2.5 ± 0.0 99.3 ± 0.5 0.5 ± 0.0 +soft 0.3 ± 0.5 4.0 ± 0.1 97.0 ± 1.4 0.6 ± 0.0 +accept_on 58.7 ± 3.4 3.0 ± 0.0 94.7 ± 1.2 0.5 ± 0.0 +base 78.7 ± 5.4 3.6 ± 0.2 48.7 ± 2.5 0.5 ± 0.0 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/PROGRESS.txt b/CupOFMoCA-PROTAC/results/ablation_all/PROGRESS.txt new file mode 100644 index 0000000000000000000000000000000000000000..ab552a3484f9ff3af51f55766f6586d79206c566 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/PROGRESS.txt @@ -0,0 +1,9 @@ +start Sun Jul 26 10:40:29 PM EDT 2026 +done [both:42 both:123] @ Sun Jul 26 10:48:02 PM EDT 2026 +done [both:456 hard:42] @ Sun Jul 26 10:56:07 PM EDT 2026 +done [hard:123 hard:456] @ Sun Jul 26 11:04:34 PM EDT 2026 +done [soft:42 soft:123] @ Sun Jul 26 11:12:35 PM EDT 2026 +done [soft:456 accept_on:42] @ Sun Jul 26 11:20:41 PM EDT 2026 +done [accept_on:123 accept_on:456] @ Sun Jul 26 11:28:03 PM EDT 2026 +done [base:42 base:123] @ Sun Jul 26 11:43:03 PM EDT 2026 +done [base:456 ] @ Sun Jul 26 11:57:37 PM EDT 2026 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s123.smi b/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..a967ebbb4c22b52c83d5d19450d3f32e50d20f7c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.C.C.N.O.O=CO.O=CO +AssemblyReady CCN(CC)C(CC(=O)O)C(=O)O +DISCONNECTED CCC(=O)O.O=CC(=O)O +AssemblyReady CCCC(CC(=O)O)=C(COCC)C(C)(OCC)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +DISCONNECTED C.C.CO.O.O=CO.O=CO +AssemblyReady NCc1occ(C(=O)O)c1C(=O)O +DISCONNECTED C.C.C.C.CCC(=O)O.CCNOC.O.O=CO +AssemblyReady CC(=O)NC(CCn1c(=O)ccn1CCCC(=O)O)C(=O)O +AssemblyReady NC(CCC(=O)O)(C(=O)O)C1CCC1 +DISCONNECTED C.O=CO.O=CO.OCCC(O)OO +AssemblyReady O=C(O)C=C1C2CC13OC1=CC24NCC3CC1(C(=O)O)O4 +AssemblyReady O=C(O)CC(O)(CCCCCN1CC(C(=O)O)C1)C1CCC1 +INVALID +AssemblyReady O=C(O)CCCOCCOCC(=O)O +DISCONNECTED CC(=O)O.CC(O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CC.CC(=O)O.NC(=O)O +AssemblyReady O=C(O)CCCC(=O)C(=O)O +AssemblyReady COCCOC(CCC(=O)O)OCCOCCC(=O)O +DISCONNECTED C.C.C.CC1=CCC1.O=C(O)O.O=CO +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +DISCONNECTED CC(C)O.O=CO.O=CO +DISCONNECTED COC(=O)O.N.O.O=CO +AssemblyReady CNC(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED CCC.CCOC.N.O=CO.O=CO +DISCONNECTED CCC(C)=C(C)OC(=O)O.CN.O=CO +DISCONNECTED C.C.N.N.O=CO.O=CO +DISCONNECTED C=C(C)C.CCC.N.O.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +DISCONNECTED C=NC(C)C.CC.O=C(O)NO.O=CO +DISCONNECTED C.C.CO.O=CO.O=CO +AssemblyReady COC(C(=O)O)=C(C)C(C)=C(C)CC(=O)O +AssemblyReady O=C(O)CC#CC1(CC(=O)O)CCCCC1 +DISCONNECTED C.C=C=C.CC1CC1.O=CO.O=CO +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(C)CC1=CC(N)(CC(COCC(=O)O)CC(=O)O)CC=C1 +AssemblyReady CC(C)(OC1CC1)C(CCCCCC(=O)O)OCNC(=O)C(=O)O +AssemblyReady CCC(C=C1CCCCCN(C(=O)O)N=N1)OCC(=O)O +AssemblyReady CCOC(N)CC(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.CC.CO.O=CO.O=CO +DISCONNECTED C.CNNC.COCC(=O)O.N.N.NO.O=CO +DISCONNECTED CC(C)C(=O)O.F.N.O.O=C(O)C1CC1 +AssemblyReady CCCC(C)(C(=O)O)C(=O)O +DISCONNECTED C.COC.O=CO.O=CO +AssemblyReady O=NC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(CCCCC(=O)O)CCOCC(=O)O +AssemblyReady CCCCC(CCC(=O)O)OCCC(=O)O +INVALID +AssemblyReady O=C(O)CCCCNC(=O)CCC(=O)O +AssemblyReady O=C(O)CCCC(CCCC(=O)O)CCC1COC1 +DISCONNECTED C.C.N.O=C(O)O.O=CO +INVALID +AssemblyReady CCCC(CCC(=O)O)=C(CCOCC)CC(=O)O +AssemblyReady COc1c(CCC(=O)O)cc(O)c(C(=O)O)c1C +DISCONNECTED C.CC.O.O=CO.O=CO +DISCONNECTED O=C(O)N1CCOCCO1.O=CO.O=CO +DISCONNECTED C.CCC1CC1C.CO.N.NC(=O)O.O=CO +INVALID +DISCONNECTED CC=O.N.O=C(O)CC(=O)O +AssemblyReady C=C(N)CN(CCCCC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CCCC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(CO)CC(=O)O +AssemblyReady CC(=O)C(=O)NCCCCOCCCCOCC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCOCCOCC1CC(C(=O)O)C1 +AssemblyReady NC=CNNC(CN1CCN(C(=O)O)CC1)C(=O)O +AssemblyReady CN(CC(=O)O)C1(C(=O)O)CCCCC1 +DISCONNECTED CCCC(C)=O.CNNCC(=O)O.O=CO +DISCONNECTED C.C.C.C.O=CO.O=CO +AssemblyReady O=C(O)CCN1CCCCCC1C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(C)=C(C=C(NCCCC(=O)O)C(=O)O)CN +DISCONNECTED C.CC(=O)O.COC(=O)O.O +AssemblyReady NCCN(C=O)C(C(=O)O)C(=O)O +AssemblyReady COCC(CC(=O)O)CC(=O)O +AssemblyReady CC(C)=C(C)OC(CCC(=O)O)CC(=O)O +DISCONNECTED C=C=C(C)C(=C)NC.O.O=C(O)O.O=C(O)O +DISCONNECTED C.C.C.CC.CC1CCN1.CCO.O.O=CO.O=CO +AssemblyReady CCOCCOCOCCCCC(C(=O)O)N(C)C=C(OC)C(=O)O +AssemblyReady CCC(CCC(=O)O)COC(=O)C(=O)O +AssemblyReady COC1=C(C(=O)O)C(C(=O)O)=C(C(=N)CCCCCCO)CCCC1 +AssemblyReady CC(C)(CCCCC(=O)O)CC(C(=O)O)N1CC1 +DISCONNECTED C.C=CN.N.O=CO.O=CO +DISCONNECTED C.NC(=O)O.NO.O=CO +DISCONNECTED C.C.CC(O)CCO.CCON.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)c1ccc2c3ccc3c2cc(OCCO)c1C(=O)O +AssemblyReady O=C(O)CC(O)=C(COC(CO)C(=O)O)CC1CCCCC1 +AssemblyReady CCCCCC(CCCC)(C(=O)O)C(=O)O +DISCONNECTED C.C.C.N.O=CO.O=CO +DISCONNECTED CC(=O)O.CC(O)ON.CCNO.O.O=CO +AssemblyReady CCC(O)CC(CC(=O)O)C(=O)O +AssemblyReady CCOCC1(COC)CC(C(=O)O)(N(C)CCC(=O)O)C1 +DISCONNECTED CC.CC.CCCC(C)C.N.O=CO.O=CO +DISCONNECTED C.C.C.C.O=CO.O=CO +AssemblyReady C#Cc1c(C)cc(CCCCC)c(C(=O)O)c1CC(=O)O +DISCONNECTED C.C.CNC(=O)O.N.N.N.O.O=CO +DISCONNECTED C.C.C.N.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..b845abc6636aae6536ac3f243288da91bffeadc0 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s123_clean.smi @@ -0,0 +1,100 @@ +C.C.C.N.O.O=CO.O=CO +CCN(CC)C(CC(=O)O)C(=O)O +CCC(=O)O.O=CC(=O)O +CCCC(CC(=O)O)=C(COCC)C(C)(OCC)C(=O)O +O=C(O)CCCCCCCCC(=O)O +C.C.CO.O.O=CO.O=CO +NCc1occ(C(=O)O)c1C(=O)O +C.C.C.C.CCC(=O)O.CCNOC.O.O=CO +CC(=O)NC(CCn1c(=O)ccn1CCCC(=O)O)C(=O)O +NC(CCC(=O)O)(C(=O)O)C1CCC1 +C.O=CO.O=CO.OCCC(O)OO +O=C(O)C=C1C2CC13OC1=CC24NCC3CC1(C(=O)O)O4 +O=C(O)CC(O)(CCCCCN1CC(C(=O)O)C1)C1CCC1 +INVALID +O=C(O)CCCOCCOCC(=O)O +CC(=O)O.CC(O)C(=O)O +CCCC(C(=O)O)C(=O)O +C.CC.CC(=O)O.NC(=O)O +O=C(O)CCCC(=O)C(=O)O +COCCOC(CCC(=O)O)OCCOCCC(=O)O +C.C.C.CC1=CCC1.O=C(O)O.O=CO +CC(=O)O.NC(=O)C(=O)O +CC(C)O.O=CO.O=CO +COC(=O)O.N.O.O=CO +CNC(CC(=O)O)C(=O)O +CC(CCC(=O)O)C(=O)O +CCC.CCOC.N.O=CO.O=CO +CCC(C)=C(C)OC(=O)O.CN.O=CO +C.C.N.N.O=CO.O=CO +C=C(C)C.CCC.N.O.O=CO.O=CO +CCC(CC(=O)O)C(=O)O +C=NC(C)C.CC.O=C(O)NO.O=CO +C.C.CO.O=CO.O=CO +COC(C(=O)O)=C(C)C(C)=C(C)CC(=O)O +O=C(O)CC#CC1(CC(=O)O)CCCCC1 +C.C=C=C.CC1CC1.O=CO.O=CO +O=C(O)C1CC(C(=O)O)C1 +INVALID +CC(C)CC1=CC(N)(CC(COCC(=O)O)CC(=O)O)CC=C1 +CC(C)(OC1CC1)C(CCCCCC(=O)O)OCNC(=O)C(=O)O +CCC(C=C1CCCCCN(C(=O)O)N=N1)OCC(=O)O +CCOC(N)CC(CC(=O)O)C(=O)O +C.C.C.CC.CO.O=CO.O=CO +C.CNNC.COCC(=O)O.N.N.NO.O=CO +CC(C)C(=O)O.F.N.O.O=C(O)C1CC1 +CCCC(C)(C(=O)O)C(=O)O +C.COC.O=CO.O=CO +O=NC(CC(=O)O)C(=O)O +CC(C)(CCCCC(=O)O)CCOCC(=O)O +CCCCC(CCC(=O)O)OCCC(=O)O +INVALID +O=C(O)CCCCNC(=O)CCC(=O)O +O=C(O)CCCC(CCCC(=O)O)CCC1COC1 +C.C.N.O=C(O)O.O=CO +INVALID +CCCC(CCC(=O)O)=C(CCOCC)CC(=O)O +COc1c(CCC(=O)O)cc(O)c(C(=O)O)c1C +C.CC.O.O=CO.O=CO +O=C(O)N1CCOCCO1.O=CO.O=CO +C.CCC1CC1C.CO.N.NC(=O)O.O=CO +INVALID +CC=O.N.O=C(O)CC(=O)O +C=C(N)CN(CCCCC(=O)O)CC(=O)O +CCC(C)C(CCCC(=O)O)C(=O)O +CC(C(=O)O)=C(CO)CC(=O)O +CC(=O)C(=O)NCCCCOCCCCOCC(=CC(=O)O)C(=O)O +O=C(O)CCCCCCOCCOCC1CC(C(=O)O)C1 +NC=CNNC(CN1CCN(C(=O)O)CC1)C(=O)O +CN(CC(=O)O)C1(C(=O)O)CCCCC1 +CCCC(C)=O.CNNCC(=O)O.O=CO +C.C.C.C.O=CO.O=CO +O=C(O)CCN1CCCCCC1C(=O)O +CC=C(CCC(=O)O)C(=O)O +CC(C)=C(C=C(NCCCC(=O)O)C(=O)O)CN +C.CC(=O)O.COC(=O)O.O +NCCN(C=O)C(C(=O)O)C(=O)O +COCC(CC(=O)O)CC(=O)O +CC(C)=C(C)OC(CCC(=O)O)CC(=O)O +C=C=C(C)C(=C)NC.O.O=C(O)O.O=C(O)O +C.C.C.CC.CC1CCN1.CCO.O.O=CO.O=CO +CCOCCOCOCCCCC(C(=O)O)N(C)C=C(OC)C(=O)O +CCC(CCC(=O)O)COC(=O)C(=O)O +COC1=C(C(=O)O)C(C(=O)O)=C(C(=N)CCCCCCO)CCCC1 +CC(C)(CCCCC(=O)O)CC(C(=O)O)N1CC1 +C.C=CN.N.O=CO.O=CO +C.NC(=O)O.NO.O=CO +C.C.CC(O)CCO.CCON.O=CO.O=CO +CCC(CC(=O)O)C(=O)O +O=C(O)c1ccc2c3ccc3c2cc(OCCO)c1C(=O)O +O=C(O)CC(O)=C(COC(CO)C(=O)O)CC1CCCCC1 +CCCCCC(CCCC)(C(=O)O)C(=O)O +C.C.C.N.O=CO.O=CO +CC(=O)O.CC(O)ON.CCNO.O.O=CO +CCC(O)CC(CC(=O)O)C(=O)O +CCOCC1(COC)CC(C(=O)O)(N(C)CCC(=O)O)C1 +CC.CC.CCCC(C)C.N.O=CO.O=CO +C.C.C.C.O=CO.O=CO +C#Cc1c(C)cc(CCCCC)c(C(=O)O)c1CC(=O)O +C.C.CNC(=O)O.N.N.N.O.O=CO +C.C.C.N.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s42.smi b/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..07c5b274500705df57c334f7ec1b614241b46fe9 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s42.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.C.CCCCCC(C)CCCN.N.N.N.O=CO.O=CO +AssemblyReady CCCCC(CC(=O)O)OCCCC(=O)O +DISCONNECTED C.C=NN.O=CO.O=CO +INVALID +DISCONNECTED C.CNCOO.COO.N.O.O.O.O=C(O)O.O=CO +AssemblyReady CN(C)CCCCCCC(CC(C(=O)O)C1COC1)C(=O)O +AssemblyReady O=C(O)C(=O)CCOC(=O)C(=O)O +AssemblyReady O=C(O)C1(C(=O)O)CCC1 +DISCONNECTED C.C.C.C.O=CO.O=CO +AssemblyReady CCCCCCCC(C(=O)O)C(=O)O +DISCONNECTED C.C.C.N.NC(=O)O.O=CO +DISCONNECTED C.C.CCCO.N.O=C(O)NC(=O)O +AssemblyReady NCCC(=CC1(C(=O)O)OCCOCCO1)CCCCCC(=O)O +AssemblyReady CCC(=O)NCC1CCC(C(C(=O)O)C(=O)O)CC1 +AssemblyReady O=C(O)CCCN(CC(=O)O)C1CCC1 +DISCONNECTED C.NC(=O)O.O.O=C(O)O +DISCONNECTED O.O=C(O)CC(=O)O.O=O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady COCCOC(C)(CC(=O)O)C1C2=C1CC(C)NCC(C(=O)O)=CC2 +AssemblyReady CC(CCCCC=O)(OCC(=O)O)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)CCN(CO)CC(=O)O +AssemblyReady O=C(O)C(CCCCCCO)C(=O)O +DISCONNECTED C.CNC(COOC)OC.CO.O.O=CO.O=CO +AssemblyReady CCCC(CCOCCOCCOCCOCCCC(=O)O)C(=O)O +DISCONNECTED O=C(O)NCNCCCO.O=CO +AssemblyReady COCC(C)N(C=C(C=N)C(=O)O)C(C)(COC)CC(=O)O +AssemblyReady CCCN(CC(=O)O)C(=O)CCOCC(=O)O +AssemblyReady CCC(O)(CC(=O)O)CC(OCC(=O)O)=C1CCCCC1 +AssemblyReady CC(C)(CCCCCC(CC(=O)O)C(=O)O)CCC(=O)NCCCO +AssemblyReady CCC(C)(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCOCCCCCC(CC=O)=C(OCCC(=O)O)C(=O)O +DISCONNECTED C.CON.NCCOC(=O)O.O=CO +AssemblyReady CCOc1cccc(N(CCOCCOCC(=O)O)CCC(=O)O)n1 +AssemblyReady CN(CO)C(C)(C(=O)O)C(=O)O +AssemblyReady COC(=O)COCCN(C(=O)O)C(O)C(=O)O +DISCONNECTED C.C.C.C.CC(=O)O.COC=NO.O=CO +DISCONNECTED C.C.C.CO.N.N.O=CO.O=CO +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCCC(CC(=O)O)=C(CCOCC1=CO1)C(=O)O +DISCONNECTED C.N.O.O.O=CO.O=CO +DISCONNECTED C.CC.N.O=CO.O=CO +AssemblyReady O=C(O)CN(CCCCN1CCCCCCCC1)CC(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CCCNC(CN(C)CC(=O)O)C(=O)O +AssemblyReady CCC1(C)CC(CC(=O)O)(C(=O)O)C1 +AssemblyReady CN(C)CC(C)(C)CCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady CCCC(CCCCO)C(CCC(=O)O)C(=O)O +DISCONNECTED C.C.N.O=C(O)O.O=CO +DISCONNECTED C.C.COC(=O)O.NC(=O)O.OCO +DISCONNECTED C.C.C.N.O.O=CO.O=CO +DISCONNECTED C.C.C=CC1CC1(C)C.O=CO.O=CO +DISCONNECTED C.CCCN.O=CO.O=CO +AssemblyReady COCCCCCCNC1CC(C(=O)O)(C(=O)O)C1 +AssemblyReady CCOCCOC(CCCC(=O)O)(C(=O)O)C(C)OCCOCCN +AssemblyReady O=C(O)CCCCCC(C(=O)O)=C(O)CO +AssemblyReady O=C(O)N1CCCC(O)(C(=O)O)C1 +DISCONNECTED C.C.C.N.N.O=CO.O=CO +DISCONNECTED C.C.C.C.CC.CC.CN.COC(=O)O.O=CO +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.O.O.O=CO.O=CO +AssemblyReady CCCCCN(CCCOCCC(=O)O)CCCC(=O)C(=O)O +AssemblyReady CC(CCCCCCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CN(C(=O)CO)C1CC(C(=O)O)C1 +AssemblyReady N=C(CC(CCC(=O)O)C(=O)O)C(=O)O +INVALID +AssemblyReady CNC(C(=O)O)C(C)C(C)C(=O)O +DISCONNECTED C.C.C.CC(=O)O.CCCNOC.CN.CO.N.O=CO +AssemblyReady CC=C(CCN1CCC(COCCCCOCC(=O)O)CC1)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCCN(C)NCOCC.CCO.CNCCCC(=O)O.O=CO +AssemblyReady CC(C)C(CCC(=O)O)(CC(=O)O)C(C)N(C)CC1CCC1 +DISCONNECTED CCCCC(CO)(C(=O)O)C(=O)O.O=O +AssemblyReady O=C(O)C1(C(=O)O)CCC1 +DISCONNECTED C.O.O=C(O)O.O=C(O)O +AssemblyReady CCCCC(CCCOC)(C(=O)O)C(=CC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCCOC(=O)O.O=CC(=O)O +DISCONNECTED C.C.CCC(CC)NC.N.O=CO.O=CO +DISCONNECTED C.C.CCN.COC(=O)O.O.O=CO +AssemblyReady COCCOCCCN(C)C(C(=O)O)C(=O)O +DISCONNECTED C.COC1CC1.NC(=O)O.O=CO +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(N)(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O +AssemblyReady NCCOC(CC(=O)O)CC(=O)O +AssemblyReady CCCCC(C(=O)O)C(=O)O +DISCONNECTED C.C=C(C)NC(=O)O.CC.CCN.N.O.O=CO +AssemblyReady O=C(O)CCC1=C(CC(=O)O)C(=O)N1 +DISCONNECTED C.C.C.CCC.N.O.O.O.O.O=C(O)NOC(=O)O +INVALID +DISCONNECTED C.C.C.C.CCC1=CC1.CO.O=CO.O=CO +INVALID +AssemblyReady NCC(CCC(=O)O)C(=O)O +AssemblyReady COC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC1(C(=O)O)CCCCCCC1 +AssemblyReady CC(C)OC(CCCCC(=O)O)OC(CC(=O)O)C(C)C diff --git a/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..cec2a42089be2db088f14a120345c255e4999496 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s42_clean.smi @@ -0,0 +1,100 @@ +C.C.CCCCCC(C)CCCN.N.N.N.O=CO.O=CO +CCCCC(CC(=O)O)OCCCC(=O)O +C.C=NN.O=CO.O=CO +INVALID +C.CNCOO.COO.N.O.O.O.O=C(O)O.O=CO +CN(C)CCCCCCC(CC(C(=O)O)C1COC1)C(=O)O +O=C(O)C(=O)CCOC(=O)C(=O)O +O=C(O)C1(C(=O)O)CCC1 +C.C.C.C.O=CO.O=CO +CCCCCCCC(C(=O)O)C(=O)O +C.C.C.N.NC(=O)O.O=CO +C.C.CCCO.N.O=C(O)NC(=O)O +NCCC(=CC1(C(=O)O)OCCOCCO1)CCCCCC(=O)O +CCC(=O)NCC1CCC(C(C(=O)O)C(=O)O)CC1 +O=C(O)CCCN(CC(=O)O)C1CCC1 +C.NC(=O)O.O.O=C(O)O +O.O=C(O)CC(=O)O.O=O +CCC(C)(C(=O)O)C(=O)O +COCCOC(C)(CC(=O)O)C1C2=C1CC(C)NCC(C(=O)O)=CC2 +CC(CCCCC=O)(OCC(=O)O)C(=O)O +C.C.CN.O=CO.O=CO +O=C(O)CCN(CO)CC(=O)O +O=C(O)C(CCCCCCO)C(=O)O +C.CNC(COOC)OC.CO.O.O=CO.O=CO +CCCC(CCOCCOCCOCCOCCCC(=O)O)C(=O)O +O=C(O)NCNCCCO.O=CO +COCC(C)N(C=C(C=N)C(=O)O)C(C)(COC)CC(=O)O +CCCN(CC(=O)O)C(=O)CCOCC(=O)O +CCC(O)(CC(=O)O)CC(OCC(=O)O)=C1CCCCC1 +CC(C)(CCCCCC(CC(=O)O)C(=O)O)CCC(=O)NCCCO +CCC(C)(C)C(CC(=O)O)C(=O)O +C.CCC.O=CO.O=CO +CCOCCCCCC(CC=O)=C(OCCC(=O)O)C(=O)O +C.CON.NCCOC(=O)O.O=CO +CCOc1cccc(N(CCOCCOCC(=O)O)CCC(=O)O)n1 +CN(CO)C(C)(C(=O)O)C(=O)O +COC(=O)COCCN(C(=O)O)C(O)C(=O)O +C.C.C.C.CC(=O)O.COC=NO.O=CO +C.C.C.CO.N.N.O=CO.O=CO +CCC(CC)(CC(=O)O)C(=O)O +O=C(O)CCC(CO)NC(=O)C(=O)O +CCCC(CC(=O)O)=C(CCOCC1=CO1)C(=O)O +C.N.O.O.O=CO.O=CO +C.CC.N.O=CO.O=CO +O=C(O)CN(CCCCN1CCCCCCCC1)CC(=O)O +CC(C)(CC(=O)O)C(=O)O +CCCNC(CN(C)CC(=O)O)C(=O)O +CCC1(C)CC(CC(=O)O)(C(=O)O)C1 +CN(C)CC(C)(C)CCC(CCC(=O)O)C(=O)O +O=C(O)CCCCC(=O)O +CCCC(CCCCO)C(CCC(=O)O)C(=O)O +C.C.N.O=C(O)O.O=CO +C.C.COC(=O)O.NC(=O)O.OCO +C.C.C.N.O.O=CO.O=CO +C.C.C=CC1CC1(C)C.O=CO.O=CO +C.CCCN.O=CO.O=CO +COCCCCCCNC1CC(C(=O)O)(C(=O)O)C1 +CCOCCOC(CCCC(=O)O)(C(=O)O)C(C)OCCOCCN +O=C(O)CCCCCC(C(=O)O)=C(O)CO +O=C(O)N1CCCC(O)(C(=O)O)C1 +C.C.C.N.N.O=CO.O=CO +C.C.C.C.CC.CC.CN.COC(=O)O.O=CO +CC(C)C(CC(=O)O)C(=O)O +C.C.O.O.O=CO.O=CO +CCCCCN(CCCOCCC(=O)O)CCCC(=O)C(=O)O +CC(CCCCCCC(=O)O)CC(=O)O +O=C(O)CN(C(=O)CO)C1CC(C(=O)O)C1 +N=C(CC(CCC(=O)O)C(=O)O)C(=O)O +INVALID +CNC(C(=O)O)C(C)C(C)C(=O)O +C.C.C.CC(=O)O.CCCNOC.CN.CO.N.O=CO +CC=C(CCN1CCC(COCCCCOCC(=O)O)CC1)C(=O)O +CCCCCC(C(=O)O)C(=O)O +C.CCCN(C)NCOCC.CCO.CNCCCC(=O)O.O=CO +CC(C)C(CCC(=O)O)(CC(=O)O)C(C)N(C)CC1CCC1 +CCCCC(CO)(C(=O)O)C(=O)O.O=O +O=C(O)C1(C(=O)O)CCC1 +C.O.O=C(O)O.O=C(O)O +CCCCC(CCCOC)(C(=O)O)C(=CC(=O)O)C(=O)O +CC(C)C(C(=O)O)C(=O)O +CCCCCCOC(=O)O.O=CC(=O)O +C.C.CCC(CC)NC.N.O=CO.O=CO +C.C.CCN.COC(=O)O.O.O=CO +COCCOCCCN(C)C(C(=O)O)C(=O)O +C.COC1CC1.NC(=O)O.O=CO +CC(CC(=O)O)CC(=O)O +CC(N)(CC(=O)O)C(=O)O +CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O +NCCOC(CC(=O)O)CC(=O)O +CCCCC(C(=O)O)C(=O)O +C.C=C(C)NC(=O)O.CC.CCN.N.O.O=CO +O=C(O)CCC1=C(CC(=O)O)C(=O)N1 +C.C.C.CCC.N.O.O.O.O.O=C(O)NOC(=O)O +INVALID +C.C.C.C.CCC1=CC1.CO.O=CO.O=CO +INVALID +NCC(CCC(=O)O)C(=O)O +COC(CC(=O)O)C(=O)O +O=C(O)CC1(C(=O)O)CCCCCCC1 +CC(C)OC(CCCCC(=O)O)OC(CC(=O)O)C(C)C diff --git a/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s456.smi b/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..fac4ed232977ed8b37b83413b24b2a29e203a539 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCOC(C(C)C)C1CCOC(C(C(=O)O)C(=O)O)C(C)=C1COC +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C)OCCCC(C)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCNC(=O)COCC(=O)O +INVALID +AssemblyReady O=CC(COC(=O)O)=C(COCCCO)OCC(=O)O +DISCONNECTED C.C.CN.NC(=O)O.O=CO +DISCONNECTED C.C.C.C=COC(N)OCC(C)C.CC.O=C(O)OO.O=CO.OO +AssemblyReady CCCCN(CC(=O)O)CC(=O)O +AssemblyReady COC(=CCC(=O)O)OC1CCC(Cc2cn(CC(=O)O)nn2)CC1 +DISCONNECTED CCCCN.O=CO.O=CO +AssemblyReady O=CCC(CCCO)(CCCC(=O)O)C(=O)O +DISCONNECTED C.C.CCC.O.O=CO.O=CO +DISCONNECTED C.C.C.O=C(O)O.O=CO +DISCONNECTED CC(C)C.CCC(=O)O.O.O=C(O)CCCN1CC1 +AssemblyReady O=C(O)CCC(=O)N(CC(=O)O)C1CCC1 +AssemblyReady Cc1cc(CC(=O)C(=O)O)cc(C(=O)O)c1 +AssemblyReady O=C(O)CCC1(CC(=O)O)CCCC(O)CCC1 +AssemblyReady CC(C(=O)O)C(N)C(=O)O +AssemblyReady CCCCCCC(CCOCC(=O)O)C(=O)O +DISCONNECTED C=CC.CCC(O)=C1C=CC1.O=CO.O=CO +AssemblyReady CC(C)CC(C(=O)O)C(=O)O +AssemblyReady NCCOC(CO)=C(CCC(=O)O)CC(=O)O +DISCONNECTED C.C.CCCC#CCCC(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CC(CCO)(C(=O)O)N1CCCOCC1 +DISCONNECTED C.C.C.C.CO.CO.NCN.O=C(O)O.O=CO +AssemblyReady CC(C)(CCO)C1(C(=O)O)CC(O)(CCCC(=O)O)C1 +AssemblyReady CCN(CCC(=O)O)CCC(=O)O +DISCONNECTED CO.CO.O=C(O)CCC(=O)O +DISCONNECTED C.C.C=NN.CCC.O=CO.O=CO +DISCONNECTED C.C.CC.O=CO.O=CO +AssemblyReady COCC(O)(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +AssemblyReady CC(C)(C)OC(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCN1CCCCOC(=O)C1CC(=O)O +AssemblyReady CCC(CC(=O)O)NCCCCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady NCc1cnn(CCOC(COCCOCCNC(=O)O)C(=O)O)c1 +AssemblyReady CN(CCC(=C=C1CC1)CCCCCC(=O)O)CC(=O)O +DISCONNECTED CC(=O)O.CCC(C)C(O)ON.O.O=CO +AssemblyReady Cc1cc(C(=O)O)c(C(=O)O)n1C +AssemblyReady NC(=CNCCCCC(=O)O)OCCC1(C(=O)O)OCCCNC=[SH]1 +DISCONNECTED C.C.C.COC.O.O=CO.O=CO +DISCONNECTED CC.CCC.O=CO.O=CO +AssemblyReady N=C(CC(=O)O)N(CCCCCCCO)CCC(=O)O +AssemblyReady NC(CCCCCCCCC(=O)O)CCC(=O)O +AssemblyReady CC(=O)C(C(=O)O)C(=O)O +AssemblyReady CC1OC(C2(CCCC(=O)O)CC(CCC(=O)O)C2)O1 +DISCONNECTED C.C.C.NC(=O)O.O=CO +AssemblyReady CC(CCCCCC(=O)O)COCC(=O)O +DISCONNECTED C.CO.O.O.O=CO.O=CO +DISCONNECTED C.C.C.C.O=C(O)O.O=C(O)O +DISCONNECTED CC(CC(=O)O)C(=O)O.O=O +DISCONNECTED CCN.N.O=CO.O=CO +DISCONNECTED C.CCC.CCNOC.CCOC(N)(O)C(=O)O.CO.O=CO +AssemblyReady CCOCCC(CCOCCOCCCC(C(=O)O)C(=O)O)OCC +AssemblyReady O=C(O)CCCCCN(CCO)CC(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +DISCONNECTED CCC(COC)OCC(C)CCC(=O)O.O=C(O)O.OCO +AssemblyReady COCCNCNC(=CC(=O)O)C(=O)O +DISCONNECTED C.C.C.CNC.O=CO.O=CO +AssemblyReady CCCOCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCN(C(=O)O)C(CC(CO)N(N)CC(=O)O)OC +DISCONNECTED C.C.CC.O.O=CO.O=CO +AssemblyReady O=C(O)C=C(C(=O)O)C(=O)O +DISCONNECTED C.CC.NC(=O)O.O=CO +AssemblyReady CCC(CCC(CO)CO)(C(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CCCCCCCCC(=O)O)CCC(=O)O +AssemblyReady CC(CO)(CC(=O)O)C(=O)O +AssemblyReady CC(=O)CCCNC1(CC(=O)O)CCCCCC(C(=O)O)CC1 +AssemblyReady C=CCCCCCCC(C)(CC(=O)O)CC(=O)O +AssemblyReady CCOC(C(=CNC)NCOC)=C(C(=O)O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCCNCC(=O)O +DISCONNECTED C.C.C.N.O=CO.O=CO +DISCONNECTED C.CCOC(C)(N)CCC(=O)O.N.N.N.NO.O.O=CO +DISCONNECTED C.C.CC.O=CO.O=CO.O=COO +AssemblyReady CC(CCC(=O)O)=C(C)C(=O)O +AssemblyReady CC(C)CCCCCN(CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)CCCC(CC(=O)O)=C1CCCCCC1 +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(C(=O)O)C(=O)NCCCCC(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CCCCC(CCC1CN(CCC(=O)O)CCN1)C(=O)O +AssemblyReady CC(C)C(C)(C(=O)O)C(=O)O +AssemblyReady CC(CCNC(=O)C(=O)O)C(=O)O +DISCONNECTED C.C.CCOC(=O)O.CN.CN(C)C(=O)O.N.NCO.O +AssemblyReady CCCC(=O)NC(C(=O)O)=C(C(=O)O)C(=O)OCC +AssemblyReady O=C(O)CCCC(=O)C(=O)O +DISCONNECTED C.C=NOC.CC(=O)O.CCOO.O=CO +DISCONNECTED CCNCN.CNC1=CC1.N.O=CO.O=CO +DISCONNECTED CCCN.O=CO.O=CO +AssemblyReady CCCC(CC(C)=CC(=O)O)C(=O)O +DISCONNECTED C.N=O.O=C(O)CCC(=O)O +DISCONNECTED CCC(C)(C)OO.NC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..567eb5e80ba2830c92ebf28c19de69e4e0b939fb --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/accept_on_s456_clean.smi @@ -0,0 +1,100 @@ +INVALID +CCOC(C(C)C)C1CCOC(C(C(=O)O)C(=O)O)C(C)=C1COC +CCC(CC(=O)O)C(=O)O +CCC(C)OCCCC(C)=C(C(=O)O)C(=O)O +O=C(O)CCCNC(=O)COCC(=O)O +INVALID +O=CC(COC(=O)O)=C(COCCCO)OCC(=O)O +C.C.CN.NC(=O)O.O=CO +C.C.C.C=COC(N)OCC(C)C.CC.O=C(O)OO.O=CO.OO +CCCCN(CC(=O)O)CC(=O)O +COC(=CCC(=O)O)OC1CCC(Cc2cn(CC(=O)O)nn2)CC1 +CCCCN.O=CO.O=CO +O=CCC(CCCO)(CCCC(=O)O)C(=O)O +C.C.CCC.O.O=CO.O=CO +C.C.C.O=C(O)O.O=CO +CC(C)C.CCC(=O)O.O.O=C(O)CCCN1CC1 +O=C(O)CCC(=O)N(CC(=O)O)C1CCC1 +Cc1cc(CC(=O)C(=O)O)cc(C(=O)O)c1 +O=C(O)CCC1(CC(=O)O)CCCC(O)CCC1 +CC(C(=O)O)C(N)C(=O)O +CCCCCCC(CCOCC(=O)O)C(=O)O +C=CC.CCC(O)=C1C=CC1.O=CO.O=CO +CC(C)CC(C(=O)O)C(=O)O +NCCOC(CO)=C(CCC(=O)O)CC(=O)O +C.C.CCCC#CCCC(C(=O)O)C(=O)O +INVALID +O=C(O)CC(CCO)(C(=O)O)N1CCCOCC1 +C.C.C.C.CO.CO.NCN.O=C(O)O.O=CO +CC(C)(CCO)C1(C(=O)O)CC(O)(CCCC(=O)O)C1 +CCN(CCC(=O)O)CCC(=O)O +CO.CO.O=C(O)CCC(=O)O +C.C.C=NN.CCC.O=CO.O=CO +C.C.CC.O=CO.O=CO +COCC(O)(CCC(=O)O)C(=O)O +CCCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +CC(C)(C)OC(CCC(=O)O)CC(=O)O +O=C(O)CCCCN1CCCCOC(=O)C1CC(=O)O +CCC(CC(=O)O)NCCCCC(=O)O +CCC(CC)(CC(=O)O)C(=O)O +NCc1cnn(CCOC(COCCOCCNC(=O)O)C(=O)O)c1 +CN(CCC(=C=C1CC1)CCCCCC(=O)O)CC(=O)O +CC(=O)O.CCC(C)C(O)ON.O.O=CO +Cc1cc(C(=O)O)c(C(=O)O)n1C +NC(=CNCCCCC(=O)O)OCCC1(C(=O)O)OCCCNC=[SH]1 +C.C.C.COC.O.O=CO.O=CO +CC.CCC.O=CO.O=CO +N=C(CC(=O)O)N(CCCCCCCO)CCC(=O)O +NC(CCCCCCCCC(=O)O)CCC(=O)O +CC(=O)C(C(=O)O)C(=O)O +CC1OC(C2(CCCC(=O)O)CC(CCC(=O)O)C2)O1 +C.C.C.NC(=O)O.O=CO +CC(CCCCCC(=O)O)COCC(=O)O +C.CO.O.O.O=CO.O=CO +C.C.C.C.O=C(O)O.O=C(O)O +CC(CC(=O)O)C(=O)O.O=O +CCN.N.O=CO.O=CO +C.CCC.CCNOC.CCOC(N)(O)C(=O)O.CO.O=CO +CCOCCC(CCOCCOCCCC(C(=O)O)C(=O)O)OCC +O=C(O)CCCCCN(CCO)CC(=O)O +C.C.CN.O=CO.O=CO +CCCCCCC(CCC(=O)O)C(=O)O +CCC(COC)OCC(C)CCC(=O)O.O=C(O)O.OCO +COCCNCNC(=CC(=O)O)C(=O)O +C.C.C.CNC.O=CO.O=CO +CCCOCCCCCCC(CC(=O)O)CC(=O)O +CCC(CC(=O)O)C(=O)O +CCN(C(=O)O)C(CC(CO)N(N)CC(=O)O)OC +C.C.CC.O.O=CO.O=CO +O=C(O)C=C(C(=O)O)C(=O)O +C.CC.NC(=O)O.O=CO +CCC(CCC(CO)CO)(C(=O)O)C(=O)O +CC(C)(CC(=O)O)C(=O)O +CC(=CCCCCCCCC(=O)O)CCC(=O)O +CC(CO)(CC(=O)O)C(=O)O +CC(=O)CCCNC1(CC(=O)O)CCCCCC(C(=O)O)CC1 +C=CCCCCCCC(C)(CC(=O)O)CC(=O)O +CCOC(C(=CNC)NCOC)=C(C(=O)O)C(=O)O +CCCC(C(=O)O)C(=O)O +O=C(O)CCCOCCNCC(=O)O +C.C.C.N.O=CO.O=CO +C.CCOC(C)(N)CCC(=O)O.N.N.N.NO.O.O=CO +C.C.CC.O=CO.O=CO.O=COO +CC(CCC(=O)O)=C(C)C(=O)O +CC(C)CCCCCN(CC(=O)O)C(=O)C(=O)O +O=C(O)CCCC(CC(=O)O)=C1CCCCCC1 +NCCC(CC(=O)O)C(=O)O +CC(C)(C(=O)O)C(=O)NCCCCC(=O)O +O=C(O)CCCCCCCCC(=O)O +CCCCC(CCC1CN(CCC(=O)O)CCN1)C(=O)O +CC(C)C(C)(C(=O)O)C(=O)O +CC(CCNC(=O)C(=O)O)C(=O)O +C.C.CCOC(=O)O.CN.CN(C)C(=O)O.N.NCO.O +CCCC(=O)NC(C(=O)O)=C(C(=O)O)C(=O)OCC +O=C(O)CCCC(=O)C(=O)O +C.C=NOC.CC(=O)O.CCOO.O=CO +CCNCN.CNC1=CC1.N.O=CO.O=CO +CCCN.O=CO.O=CO +CCCC(CC(C)=CC(=O)O)C(=O)O +C.N=O.O=C(O)CCC(=O)O +CCC(C)(C)OO.NC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_all/base_s123.smi b/CupOFMoCA-PROTAC/results/ablation_all/base_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..9ccc697134aad386f6c53e051ef61bf22b4f7855 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/base_s123.smi @@ -0,0 +1,100 @@ +AssemblyReady O=C(O)CCN(C(=O)Nc1cccc(C(=O)O)c1)c1cc2ccc1-2 +INVALID +AssemblyReady CCCOc1sc(CCC(=O)NC(CN=CN)C(=O)O)cc1C(=O)O +INVALID +AssemblyReady Cc1cc(C(O)c2ccc(NC(=O)C(=O)O)cc2)cc(C(=O)O)c1O +INVALID +AssemblyReady COC12C=C3C=C4OCOC41C1C=CCC(C3=C2C(=O)O)C1C(=O)O +AssemblyReady O=C(O)c1ccc2c(c1)C1(O)N=c3ccc(C(=O)O)cc3=S1OC2=O +INVALID +AssemblyReady CC1=CC=CC(Nc2nncs2)(C(=O)O)C(CC(=O)O)=C1 +AssemblyReady CC(C)C(=O)OC(C1CCCO1)C(OC(=O)O)OC(=O)O +AssemblyReady CC(C)(CC(=O)O)C(NC(=O)C=CC(N)C(=O)O)C(=O)NCCCO +AssemblyReady CC(OC12C=CC3=C1C2(C(=O)O)N3S1(=O)=C2C3=CC=C2C1=C3)C(=O)O +INVALID +AssemblyReady Cc1c(Cc2cc(NC(=S)NCC(=O)O)cc(C(=O)O)c2)coc1O +AssemblyReady CC(C)c1cc(S(=O)(=O)NCCC(=O)O)cc2c(CC(=O)O)noc12 +INVALID +INVALID +AssemblyReady CCN(C1=Cc2cc(C)ccc2N=C(C)O1)C(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)C=C(NC(=O)CCCCCCC(C(=O)O)C(=O)O)C(=O)O +INVALID +AssemblyReady COc1cccc(-c2cccc(CC(=O)O)c2C(=O)O)c1 +AssemblyReady COC12C=C3C=C4OC(CC(=O)O)CC(NC(=[SH]3)N1)C42C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CC(=O)Oc1cc(C(F)F)cc(C(F)F)c1)C(=O)O +AssemblyReady N#CCOC12C(=O)C1(O)c1ccc3cc1C32C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)c1ccc2c(c1)[N+]([O-])(O)c1cc(ccc1C(=O)O)C(=O)NO2 +AssemblyReady CN(C(=O)C(CC(=O)O)NC(=O)CCCO)C1CCCC(C(=O)O)C1 +AssemblyReady CNC(C(=O)O)C(O)(OCC(=O)O)C(=O)c1cccc2ccccc12 +AssemblyReady O=C(COC(C(=O)O)C(=O)O)c1ccc2c(c1)C(O)=C2O +AssemblyReady O=CNN=CC(CC(C(=O)O)C(=O)O)C(=O)Oc1ccccc1 +AssemblyReady COCC1CCC(CC(C)(C)CC(=O)O)(NCCC(=O)O)CC1 +AssemblyReady O=C(O)C1=CC(C2CCCCC2)=C2C=CC2C(=O)C(O)C1C(=O)O +DISCONNECTED CC(=O)O.NC(=O)c1c2cccc1N(c1ccc(C(=O)O)cc1)C2=O +AssemblyReady O=C(O)C1=NC2=C3C4=CC=C(CC1=C2)C43CC(C(=O)O)C(O)C(=O)O +AssemblyReady CCCC(=O)C1(CC)C=CC(O)=CC(C(=O)O)=C1C(=O)O +INVALID +INVALID +AssemblyReady O=C(O)CNS(=O)(=O)C1=Cc2cc(C(=O)O)c3c(c2-3)Cn2cccc21 +INVALID +INVALID +AssemblyReady O=C(O)NCCC12C=CC(=C(C(S)C(=O)O)Cc3cccc1c3)C=C2 +INVALID +AssemblyReady O=C(O)c1cccc(C2(C(=O)O)C(O)=COC=C2c2ccsc2)c1O +INVALID +DISCONNECTED CC=O.NCC(=O)O.O=C(O)O +AssemblyReady O=C(O)c1cc(NC(=O)C2(C(=O)O)CCCCCC2)cs1 +AssemblyReady O=C(O)C(=O)Nc1ccc(C(=O)O)s1 +AssemblyReady O=C(O)OC1=CN2CC(Cc3cccc(c3)CC(C(=O)O)NC1=O)C2 +AssemblyReady CC(=O)OC(C=C(C)C(=O)O)CC(C)C(CCC(C)(C)O)CC(=O)O +AssemblyReady O=C(O)CNC(=O)c1ccc(OCC(=O)O)cc1 +AssemblyReady COc1ccc(CC(Cc2ccccc2C)C(=O)O)cc1CC(=O)O +AssemblyReady O=C(O)Cc1cccc2c3c([nH]cc(C(=O)O)ccc12)CCCC3=O +AssemblyReady CCNS(=O)(=O)c1cnc2coc(C(=O)O)c(C(=CC(=O)O)CC)c1-2 +INVALID +AssemblyReady O=C(O)C1(S)CC(Cc2ccccc2)(C(=O)O)C1 +AssemblyReady O=C(O)c1ccc(N2CCOCCN(CCCO)CC2)c(C(=O)O)c1 +INVALID +AssemblyReady CC(C)(CO)NC(=O)CC(CC(=O)O)CC(=O)O +AssemblyReady COc1ccc2nccc(C=C(SC=S)C(=O)O)c2c1C(=O)C(=O)O +AssemblyReady O=C(O)C1=CS(=O)(=CC2CCC3=CCCCC3C2C(=O)O)C=CC1=O +INVALID +AssemblyReady O=C(O)Cc1ccc(F)cc1C(=O)O +AssemblyReady CC12C(=O)C(C(=O)O)C(C(=O)O)C1(c1ccc(OCCO)cc1)C2=O +INVALID +AssemblyReady Cc1cccc(CCCCN(CCC(=O)O)C(=O)CCCC(=O)O)c1 +AssemblyReady CCC(NC(=O)O)c1cc(C(=O)O)ccc1CC(C)(C)CS(N)(=O)=O +AssemblyReady O=C(O)CCC=c1ccc2c3c1c2C(C(=O)O)=N3 +AssemblyReady CCCCC(CC(=O)O)C1C(O)CC2C(O)OC(C(=O)O)CC2C1C +INVALID +INVALID +AssemblyReady O=C(O)CC(N=C1CCN2CC3=C1C=CCCC2C(O)=C3O)C(=O)O +AssemblyReady CC(=O)OCCC1(C(=O)O)C(C(C)C)NC(=O)C2(C(=O)O)CCCN21 +INVALID +AssemblyReady NC(C(=O)O)C(=O)C(C(=O)O)=C(O)C(=O)Nc1ccccc1O +AssemblyReady COC(=O)C(C)(C)NC(=O)c1cccc(C(CCC(=O)O)C(=O)O)c1 +INVALID +AssemblyReady COc1ccc(C(=O)O)cc1NC(=Cc1cccs1)C(=O)O +AssemblyReady CC(ON1CC(CO)OC(C(=O)O)C1OC(=O)O)C1(N=O)CCCO1 +AssemblyReady CCCC(C)(C)C(=O)C(C(=O)C(=O)O)=C(CO)C(=O)O +AssemblyReady O=C(CCNc1ccc(O)cc1)Nc1c(C(=O)O)cccc1C(=O)O +INVALID +AssemblyReady CC(C)(CCCO)C(C(=O)O)c1ccccc1C(CC(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)C=C1C=C(F)C=C(C2=C(O)C(=O)C(=O)OC2=O)C1(O)C(=O)O +AssemblyReady O=C(O)C1=CC(c2cccs2)=CC(c2ccccc2)=NC(C(=O)O)C1 +AssemblyReady CCC1=C(CCC(Oc2ccccc2C(=O)O)C(=O)O)NC(=O)CC1 +AssemblyReady O=C(O)CCN(C(=O)O)C(=O)C=C(c1ccccc1)c1ccccc1 +AssemblyReady O=C(O)CCCCNc1cc(C(=O)O)c2c(C(=O)O)c(F)ccc2c1 +AssemblyReady Cc1ccc(COCC(=O)O)c2c(C(=O)O)cc(OCCCO)cc12 +INVALID +AssemblyReady COC(=O)C(CC(=O)O)CC(O)CC(C(=O)O)C(=O)C(C)(C)C(C)C +AssemblyReady O=C(NC(CC1(C(=O)O)COCCCOC1)C(=O)O)C1CCCCC1 +AssemblyReady CC(=O)NCCCCNC(=O)NC(=CC1=C(O)C(C(=O)O)=C1)C(=O)O +INVALID +AssemblyReady CC(=O)OCC(=O)CC(CCC(=O)OCC(=O)NCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCN(CC1CCCCC1)CC1(C(=O)O)C=CC=C1 +AssemblyReady CC(CCC(CS)C(=O)O)(OC(=O)CCCC(N)=O)C(=O)O +AssemblyReady O=C(O)c1ccc2c(c1)=C1C3=CC4=CC31C1(C(=O)O)C=C(C1=O)C=2N4 +AssemblyReady O=[SH]OC1C(OC(=O)O)OC(O)(C(CO)OC(=O)O)C1O diff --git a/CupOFMoCA-PROTAC/results/ablation_all/base_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/base_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..c44f8567068dedc85b45a42f1472c6bba545222a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/base_s123_clean.smi @@ -0,0 +1,100 @@ +O=C(O)CCN(C(=O)Nc1cccc(C(=O)O)c1)c1cc2ccc1-2 +INVALID +CCCOc1sc(CCC(=O)NC(CN=CN)C(=O)O)cc1C(=O)O +INVALID +Cc1cc(C(O)c2ccc(NC(=O)C(=O)O)cc2)cc(C(=O)O)c1O +INVALID +COC12C=C3C=C4OCOC41C1C=CCC(C3=C2C(=O)O)C1C(=O)O +O=C(O)c1ccc2c(c1)C1(O)N=c3ccc(C(=O)O)cc3=S1OC2=O +INVALID +CC1=CC=CC(Nc2nncs2)(C(=O)O)C(CC(=O)O)=C1 +CC(C)C(=O)OC(C1CCCO1)C(OC(=O)O)OC(=O)O +CC(C)(CC(=O)O)C(NC(=O)C=CC(N)C(=O)O)C(=O)NCCCO +CC(OC12C=CC3=C1C2(C(=O)O)N3S1(=O)=C2C3=CC=C2C1=C3)C(=O)O +INVALID +Cc1c(Cc2cc(NC(=S)NCC(=O)O)cc(C(=O)O)c2)coc1O +CC(C)c1cc(S(=O)(=O)NCCC(=O)O)cc2c(CC(=O)O)noc12 +INVALID +INVALID +CCN(C1=Cc2cc(C)ccc2N=C(C)O1)C(CCC(=O)O)C(=O)O +O=C(O)C=C(NC(=O)CCCCCCC(C(=O)O)C(=O)O)C(=O)O +INVALID +COc1cccc(-c2cccc(CC(=O)O)c2C(=O)O)c1 +COC12C=C3C=C4OC(CC(=O)O)CC(NC(=[SH]3)N1)C42C(=O)O +INVALID +O=C(O)CCC(CC(=O)Oc1cc(C(F)F)cc(C(F)F)c1)C(=O)O +N#CCOC12C(=O)C1(O)c1ccc3cc1C32C(CC(=O)O)C(=O)O +O=C(O)c1ccc2c(c1)[N+]([O-])(O)c1cc(ccc1C(=O)O)C(=O)NO2 +CN(C(=O)C(CC(=O)O)NC(=O)CCCO)C1CCCC(C(=O)O)C1 +CNC(C(=O)O)C(O)(OCC(=O)O)C(=O)c1cccc2ccccc12 +O=C(COC(C(=O)O)C(=O)O)c1ccc2c(c1)C(O)=C2O +O=CNN=CC(CC(C(=O)O)C(=O)O)C(=O)Oc1ccccc1 +COCC1CCC(CC(C)(C)CC(=O)O)(NCCC(=O)O)CC1 +O=C(O)C1=CC(C2CCCCC2)=C2C=CC2C(=O)C(O)C1C(=O)O +CC(=O)O.NC(=O)c1c2cccc1N(c1ccc(C(=O)O)cc1)C2=O +O=C(O)C1=NC2=C3C4=CC=C(CC1=C2)C43CC(C(=O)O)C(O)C(=O)O +CCCC(=O)C1(CC)C=CC(O)=CC(C(=O)O)=C1C(=O)O +INVALID +INVALID +O=C(O)CNS(=O)(=O)C1=Cc2cc(C(=O)O)c3c(c2-3)Cn2cccc21 +INVALID +INVALID +O=C(O)NCCC12C=CC(=C(C(S)C(=O)O)Cc3cccc1c3)C=C2 +INVALID +O=C(O)c1cccc(C2(C(=O)O)C(O)=COC=C2c2ccsc2)c1O +INVALID +CC=O.NCC(=O)O.O=C(O)O +O=C(O)c1cc(NC(=O)C2(C(=O)O)CCCCCC2)cs1 +O=C(O)C(=O)Nc1ccc(C(=O)O)s1 +O=C(O)OC1=CN2CC(Cc3cccc(c3)CC(C(=O)O)NC1=O)C2 +CC(=O)OC(C=C(C)C(=O)O)CC(C)C(CCC(C)(C)O)CC(=O)O +O=C(O)CNC(=O)c1ccc(OCC(=O)O)cc1 +COc1ccc(CC(Cc2ccccc2C)C(=O)O)cc1CC(=O)O +O=C(O)Cc1cccc2c3c([nH]cc(C(=O)O)ccc12)CCCC3=O +CCNS(=O)(=O)c1cnc2coc(C(=O)O)c(C(=CC(=O)O)CC)c1-2 +INVALID +O=C(O)C1(S)CC(Cc2ccccc2)(C(=O)O)C1 +O=C(O)c1ccc(N2CCOCCN(CCCO)CC2)c(C(=O)O)c1 +INVALID +CC(C)(CO)NC(=O)CC(CC(=O)O)CC(=O)O +COc1ccc2nccc(C=C(SC=S)C(=O)O)c2c1C(=O)C(=O)O +O=C(O)C1=CS(=O)(=CC2CCC3=CCCCC3C2C(=O)O)C=CC1=O +INVALID +O=C(O)Cc1ccc(F)cc1C(=O)O +CC12C(=O)C(C(=O)O)C(C(=O)O)C1(c1ccc(OCCO)cc1)C2=O +INVALID +Cc1cccc(CCCCN(CCC(=O)O)C(=O)CCCC(=O)O)c1 +CCC(NC(=O)O)c1cc(C(=O)O)ccc1CC(C)(C)CS(N)(=O)=O +O=C(O)CCC=c1ccc2c3c1c2C(C(=O)O)=N3 +CCCCC(CC(=O)O)C1C(O)CC2C(O)OC(C(=O)O)CC2C1C +INVALID +INVALID +O=C(O)CC(N=C1CCN2CC3=C1C=CCCC2C(O)=C3O)C(=O)O +CC(=O)OCCC1(C(=O)O)C(C(C)C)NC(=O)C2(C(=O)O)CCCN21 +INVALID +NC(C(=O)O)C(=O)C(C(=O)O)=C(O)C(=O)Nc1ccccc1O +COC(=O)C(C)(C)NC(=O)c1cccc(C(CCC(=O)O)C(=O)O)c1 +INVALID +COc1ccc(C(=O)O)cc1NC(=Cc1cccs1)C(=O)O +CC(ON1CC(CO)OC(C(=O)O)C1OC(=O)O)C1(N=O)CCCO1 +CCCC(C)(C)C(=O)C(C(=O)C(=O)O)=C(CO)C(=O)O +O=C(CCNc1ccc(O)cc1)Nc1c(C(=O)O)cccc1C(=O)O +INVALID +CC(C)(CCCO)C(C(=O)O)c1ccccc1C(CC(=O)O)C(=O)O +INVALID +O=C(O)C=C1C=C(F)C=C(C2=C(O)C(=O)C(=O)OC2=O)C1(O)C(=O)O +O=C(O)C1=CC(c2cccs2)=CC(c2ccccc2)=NC(C(=O)O)C1 +CCC1=C(CCC(Oc2ccccc2C(=O)O)C(=O)O)NC(=O)CC1 +O=C(O)CCN(C(=O)O)C(=O)C=C(c1ccccc1)c1ccccc1 +O=C(O)CCCCNc1cc(C(=O)O)c2c(C(=O)O)c(F)ccc2c1 +Cc1ccc(COCC(=O)O)c2c(C(=O)O)cc(OCCCO)cc12 +INVALID +COC(=O)C(CC(=O)O)CC(O)CC(C(=O)O)C(=O)C(C)(C)C(C)C +O=C(NC(CC1(C(=O)O)COCCCOC1)C(=O)O)C1CCCCC1 +CC(=O)NCCCCNC(=O)NC(=CC1=C(O)C(C(=O)O)=C1)C(=O)O +INVALID +CC(=O)OCC(=O)CC(CCC(=O)OCC(=O)NCC(=O)O)C(=O)O +O=C(O)CCCCN(CC1CCCCC1)CC1(C(=O)O)C=CC=C1 +CC(CCC(CS)C(=O)O)(OC(=O)CCCC(N)=O)C(=O)O +O=C(O)c1ccc2c(c1)=C1C3=CC4=CC31C1(C(=O)O)C=C(C1=O)C=2N4 +O=[SH]OC1C(OC(=O)O)OC(O)(C(CO)OC(=O)O)C1O diff --git a/CupOFMoCA-PROTAC/results/ablation_all/base_s42.smi b/CupOFMoCA-PROTAC/results/ablation_all/base_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..d099182178a3b85afdbec88ab2a75b38d47a9b4d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/base_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady Cc1c(NCC(=O)O)cccc1C(=O)O +AssemblyReady Cc1cccc(C)c1OCC(=O)Nc1cc(C(=O)O)ccc1C(=O)O +INVALID +AssemblyReady O=C(O)N1CCC2(CCCC2)C(N(C(=O)O)c2ccc(F)c(F)c2)C1 +INVALID +AssemblyReady CCC(N)C(=O)NC(=CC(=O)C1(C(=O)O)CC(C)CC(C)C1)C(=O)O +AssemblyReady C=CC12OC1(C=CC(=O)O)C1CCCCCOC1(C(=O)O)C2(O)CS +INVALID +AssemblyReady O=C(O)CNCc1ccc(C2CCCC2CCCC(O)C(=O)O)cc1 +AssemblyReady O=Nc1c(NS(=O)(=O)c2cccc(O)c2)cc(C(=O)O)cc1C(=O)O +AssemblyReady COCc1c(O)c(CCC(C)=CCCC(=O)O)cc(C(=O)O)cc1=O +AssemblyReady O=C1C=CC=NC=CC=S2(=O)C(CN1)CC(C(=O)O)C2C(=O)O +AssemblyReady COC(=O)c1ccc2c(C)cc(C)c(C(=CC(=O)O)C(=O)O)c2c1O +INVALID +AssemblyReady CCNC(=O)CCc1ccccc1C(OC)C(CC(=O)O)CC(=O)O +AssemblyReady Nc1c2cc(ccc2CC(OC(=O)O)C(=O)O)c2cc(=CC=O)sc12 +AssemblyReady CC12CC3CC(C(=O)O)C4C(=O)C(CC34C)C(CCC1=O)C2C(=O)O +INVALID +AssemblyReady CCc1ccc([N+]([O-])(OC(=O)O)c2ccc(OC)c(C(=O)O)c2)cc1 +INVALID +AssemblyReady CC(C)(NC(=O)c1cc(O)cc(OCC(=O)O)c1)C(=O)O +AssemblyReady CC1C(=O)NC(=O)NC1(CC(=O)O)c1cccc(NC(=O)O)c1 +INVALID +AssemblyReady Cc1cccc(-c2ccc(-c3c(C(=O)O)csc3C(=O)O)cc2)c1O +AssemblyReady O=C(O)C1=CC2(C(=O)O)c3cc4c5cc3CSCCC(=O)N4C52C=C1 +AssemblyReady O=C(O)c1ccc(C=CC(=O)[N+]([O-])(O)c2ccccc2)cc1C(=O)O +AssemblyReady C=C(CN(C(=O)O)C(CCC(=O)O)C(=O)O)NC(CCSC)C(=O)O +AssemblyReady Cc1cc2nc3c(C(=O)O)cccc3c3ccccc3c(C(=O)O)c1-2 +AssemblyReady CC1S2=C3C(c4cc(O)cc(O)c4C(=O)O)=C2C2=CC3(C(=O)O)C21C +INVALID +AssemblyReady CC(CCCC(CCCCC(=O)O)C(=O)O)OCC(O)CCC(=O)O +AssemblyReady O=C(O)C=Cc1cc(SCC(=O)O)ccc1O +AssemblyReady COC1(O)CC2(C(=O)O)CCC3=CC=COC1(CC2O)C(C(=O)O)=C3 +AssemblyReady O=COCOc1c(CC(=O)O)cc(O)c(CC(=O)O)c1OCC(=O)O +AssemblyReady O=C(O)CCC(NC(=O)c1ccc(NCC(=O)O)cc1)C(=O)O +AssemblyReady O=C(O)C(=CO)C(=O)c1ccc(C(=O)O)c(-c2ccccc2)c1 +AssemblyReady CC(CC(=O)O)=c1ccc2c(c1)C=2C(=O)O +INVALID +INVALID +AssemblyReady CC(NC(CNC(=O)CC1CCCCC1O)C(=O)O)C(=O)O +AssemblyReady COC12C=C3C1=CC2(OC)C1(C(=O)O)CC(C(=O)O)CC3C1 +AssemblyReady CCC1=CN(CCCN)C(CCCC(=O)O)(C(=O)O)C(CO)=CC=C1 +AssemblyReady O=C(O)CC1C2=CC34C=C(F)C2(CC1C(=O)O)C1(F)C=CC3(C=C1)O4 +AssemblyReady CC1=CC(NC(CC(C)C)C(=O)O)CC=CC2=C1OC(C(=O)O)C2O +AssemblyReady CC1=CC(=C2CC=CC(S)(C(=O)O)C2)C=C(CO)C(C(=O)O)=C1 +AssemblyReady CC(CCCOO)C(OC(=O)O)C1(C(O)C=O)COC(C(=O)O)CO1 +AssemblyReady Cn1occcc(C(=O)O)cc1-c1cc(C(=O)O)ccc1C(=O)O +AssemblyReady CC(C1OC(CO)C(C(O)C=O)O1)C(C)(CCCC(=O)O)OC(=O)O +AssemblyReady CCCCC(CCC1(C)OC(=O)NC(CCC(=O)O)C(=O)O1)C(=O)O +INVALID +AssemblyReady C=CCC1=C(C(=O)O)C(OC)=C(C(=O)C(=O)O)C1=O +AssemblyReady COc1ccc2c(C(C(=O)O)C(=O)O)c1N2CCN(C)C1CCCC1 +AssemblyReady CC(=O)C(C(=O)O)c1c2c(cn1C)C2=CC(=O)O +AssemblyReady CCC(N)(C(=O)O)C(=O)N(C(CS)C(=O)O)C1(C2=CC(OC)=C2)C=C1 +INVALID +AssemblyReady COc1cc(C(=O)O)c(CO)c2oc(=O)cc(C(=O)NCC(=O)O)c12 +AssemblyReady C=CC(=O)OCCC(OC(=O)C(C(=O)O)C(O)CC)C(C)(O)C(=O)O +AssemblyReady CCCC(C(=O)O)N(CC(=O)O)C(F)(F)CC(=O)O +AssemblyReady CC(C)(C(=O)O)C12C(C(=O)C(=O)O)=C3C1=C2C3(O)c1ccc(O)cc1 +AssemblyReady COCCN(Cc1ccccc1C(=O)O)C(=O)NC(C)C(=O)C(=O)O +AssemblyReady CC1CC(CC(O)CC(=O)O)C(O)C(CCCCCCCC(=O)O)O1 +AssemblyReady Cc1ccc(S(=O)(=O)NC(CC2=CC=COC(C(=O)O)=C2)C(=O)O)s1 +INVALID +AssemblyReady O=C(NCCc1cccc(C(=O)O)c1O)C1=C2OC2(C(=O)O)C=C1 +INVALID +INVALID +AssemblyReady CN(C)CC(C)(C(=O)O)C(CC1=CC=C1)C(=O)O +AssemblyReady O=C(O)C(=O)CC(=O)C(C(=O)O)=C1CC1 +AssemblyReady O=C(O)CCC(C(=O)O)C(=O)N(CC(=O)O)C(=O)c1cccc(O)c1 +AssemblyReady Cn1sc2cccc(C3(C(=O)O)CC(NC(=O)CC(=O)O)C3)c2c1=O +AssemblyReady CN(C1CCC(CC(=O)O)CC1)C(C(=O)NCCC(=O)O)C(C)(C)O +AssemblyReady CC1=COC2(Cc3cc(C(=O)O)ccc3C(=O)N2)C(C(=O)O)=C1 +AssemblyReady NCC1CN(C(=O)O)C1=NC(=O)O +AssemblyReady CC(=O)C(CCc1cc(=O)c(C(=O)O)co1)C(=O)O +AssemblyReady NC1CC[SH]1c1cc(CC(=O)O)ccc1S(=O)(=O)C(=O)O +AssemblyReady C#CCC1CCOC2=C3CC(O)(C(=O)O)C=C2C=CC3(CC(=O)O)O1 +AssemblyReady CC=C(NCC(=O)O)C(=O)OCCC(=O)O +INVALID +AssemblyReady Nc1cc2c(cc1C=O)-c1c-2ccc(C(=O)O)c1NC1(C(=O)O)CC1 +AssemblyReady COCCC1OC(c2ccc(C(=O)O)cc2)OCC1CC(=O)O +AssemblyReady O=C(O)CCCC12C=CC(C3CCCN4CCCCC34)=C1N2C(=O)O +AssemblyReady Cc1cc(C(=O)O)cc2c1NC(C(=O)O)(C(=O)O)C2 +AssemblyReady O=C(O)C1=C2C1=CC1=CC12N=CN1C(=O)C(C(=O)O)CSC1=S +AssemblyReady CCC(=O)OCCCCCc1cc(OCC(=O)O)cc(O)c1C(=O)O +AssemblyReady CCC(C(=O)O)N(CCCNC(=O)COC)c1cc(C(=O)O)no1 +AssemblyReady CCSC1N(C(CC(=O)O)C(=O)O)S(=O)(=O)C2=CC3(CO)OC13C=C2 +AssemblyReady CC1(C)C2CCC3(C)C4CC5OC1C(C(C(=O)O)=CC2C(=O)O)C3C54 +AssemblyReady CCNC(=O)C1(NCNC(=O)O)C=CC(C)(C(=O)O)C=C1 +AssemblyReady CCCC(C(=O)OC)N(CCCCC(=O)O)C(=O)C(=O)O +INVALID +AssemblyReady CC1=CC2=CS134=C1C=C(C(=O)O)C3=C4C13c1c(ccn13)C2CC(=O)O +AssemblyReady CCCC1(C2=C(c3cccn3CC(=O)O)C(O)=C2N)CC(C(=O)O)C1 +INVALID +AssemblyReady CC(=O)Nc1ccc(CNc2cc(C(=O)O)c(C(=O)O)cc2O)cc1 +AssemblyReady CCCC(=O)N1CCCN(C(COC(C)C)C(=O)O)CCC1C(=O)O +AssemblyReady CC(=O)NC(=O)N1CCC(=C(CC(=O)O)C(=O)O)CC1 +AssemblyReady O=C(O)C(CCCCO)(C(=O)O)C1CCCCCC(O)CCCCC1 +AssemblyReady O=C(O)C1=CC=CNC(Cc2ccc(O)cc2)(C(=O)O)C(C(=O)O)=C1 +AssemblyReady CC(NC(=O)N(CC(=O)C(=O)O)C(=O)c1ccc(CO)cc1)C(=O)O +AssemblyReady CC1CCN(C(=O)CC=C(CCC(=O)O)C(=O)O)CC1 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/base_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/base_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..483b6a2e57481665ed3d387f5560ad2f5fa57d9d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/base_s42_clean.smi @@ -0,0 +1,100 @@ +Cc1c(NCC(=O)O)cccc1C(=O)O +Cc1cccc(C)c1OCC(=O)Nc1cc(C(=O)O)ccc1C(=O)O +INVALID +O=C(O)N1CCC2(CCCC2)C(N(C(=O)O)c2ccc(F)c(F)c2)C1 +INVALID +CCC(N)C(=O)NC(=CC(=O)C1(C(=O)O)CC(C)CC(C)C1)C(=O)O +C=CC12OC1(C=CC(=O)O)C1CCCCCOC1(C(=O)O)C2(O)CS +INVALID +O=C(O)CNCc1ccc(C2CCCC2CCCC(O)C(=O)O)cc1 +O=Nc1c(NS(=O)(=O)c2cccc(O)c2)cc(C(=O)O)cc1C(=O)O +COCc1c(O)c(CCC(C)=CCCC(=O)O)cc(C(=O)O)cc1=O +O=C1C=CC=NC=CC=S2(=O)C(CN1)CC(C(=O)O)C2C(=O)O +COC(=O)c1ccc2c(C)cc(C)c(C(=CC(=O)O)C(=O)O)c2c1O +INVALID +CCNC(=O)CCc1ccccc1C(OC)C(CC(=O)O)CC(=O)O +Nc1c2cc(ccc2CC(OC(=O)O)C(=O)O)c2cc(=CC=O)sc12 +CC12CC3CC(C(=O)O)C4C(=O)C(CC34C)C(CCC1=O)C2C(=O)O +INVALID +CCc1ccc([N+]([O-])(OC(=O)O)c2ccc(OC)c(C(=O)O)c2)cc1 +INVALID +CC(C)(NC(=O)c1cc(O)cc(OCC(=O)O)c1)C(=O)O +CC1C(=O)NC(=O)NC1(CC(=O)O)c1cccc(NC(=O)O)c1 +INVALID +Cc1cccc(-c2ccc(-c3c(C(=O)O)csc3C(=O)O)cc2)c1O +O=C(O)C1=CC2(C(=O)O)c3cc4c5cc3CSCCC(=O)N4C52C=C1 +O=C(O)c1ccc(C=CC(=O)[N+]([O-])(O)c2ccccc2)cc1C(=O)O +C=C(CN(C(=O)O)C(CCC(=O)O)C(=O)O)NC(CCSC)C(=O)O +Cc1cc2nc3c(C(=O)O)cccc3c3ccccc3c(C(=O)O)c1-2 +CC1S2=C3C(c4cc(O)cc(O)c4C(=O)O)=C2C2=CC3(C(=O)O)C21C +INVALID +CC(CCCC(CCCCC(=O)O)C(=O)O)OCC(O)CCC(=O)O +O=C(O)C=Cc1cc(SCC(=O)O)ccc1O +COC1(O)CC2(C(=O)O)CCC3=CC=COC1(CC2O)C(C(=O)O)=C3 +O=COCOc1c(CC(=O)O)cc(O)c(CC(=O)O)c1OCC(=O)O +O=C(O)CCC(NC(=O)c1ccc(NCC(=O)O)cc1)C(=O)O +O=C(O)C(=CO)C(=O)c1ccc(C(=O)O)c(-c2ccccc2)c1 +CC(CC(=O)O)=c1ccc2c(c1)C=2C(=O)O +INVALID +INVALID +CC(NC(CNC(=O)CC1CCCCC1O)C(=O)O)C(=O)O +COC12C=C3C1=CC2(OC)C1(C(=O)O)CC(C(=O)O)CC3C1 +CCC1=CN(CCCN)C(CCCC(=O)O)(C(=O)O)C(CO)=CC=C1 +O=C(O)CC1C2=CC34C=C(F)C2(CC1C(=O)O)C1(F)C=CC3(C=C1)O4 +CC1=CC(NC(CC(C)C)C(=O)O)CC=CC2=C1OC(C(=O)O)C2O +CC1=CC(=C2CC=CC(S)(C(=O)O)C2)C=C(CO)C(C(=O)O)=C1 +CC(CCCOO)C(OC(=O)O)C1(C(O)C=O)COC(C(=O)O)CO1 +Cn1occcc(C(=O)O)cc1-c1cc(C(=O)O)ccc1C(=O)O +CC(C1OC(CO)C(C(O)C=O)O1)C(C)(CCCC(=O)O)OC(=O)O +CCCCC(CCC1(C)OC(=O)NC(CCC(=O)O)C(=O)O1)C(=O)O +INVALID +C=CCC1=C(C(=O)O)C(OC)=C(C(=O)C(=O)O)C1=O +COc1ccc2c(C(C(=O)O)C(=O)O)c1N2CCN(C)C1CCCC1 +CC(=O)C(C(=O)O)c1c2c(cn1C)C2=CC(=O)O +CCC(N)(C(=O)O)C(=O)N(C(CS)C(=O)O)C1(C2=CC(OC)=C2)C=C1 +INVALID +COc1cc(C(=O)O)c(CO)c2oc(=O)cc(C(=O)NCC(=O)O)c12 +C=CC(=O)OCCC(OC(=O)C(C(=O)O)C(O)CC)C(C)(O)C(=O)O +CCCC(C(=O)O)N(CC(=O)O)C(F)(F)CC(=O)O +CC(C)(C(=O)O)C12C(C(=O)C(=O)O)=C3C1=C2C3(O)c1ccc(O)cc1 +COCCN(Cc1ccccc1C(=O)O)C(=O)NC(C)C(=O)C(=O)O +CC1CC(CC(O)CC(=O)O)C(O)C(CCCCCCCC(=O)O)O1 +Cc1ccc(S(=O)(=O)NC(CC2=CC=COC(C(=O)O)=C2)C(=O)O)s1 +INVALID +O=C(NCCc1cccc(C(=O)O)c1O)C1=C2OC2(C(=O)O)C=C1 +INVALID +INVALID +CN(C)CC(C)(C(=O)O)C(CC1=CC=C1)C(=O)O +O=C(O)C(=O)CC(=O)C(C(=O)O)=C1CC1 +O=C(O)CCC(C(=O)O)C(=O)N(CC(=O)O)C(=O)c1cccc(O)c1 +Cn1sc2cccc(C3(C(=O)O)CC(NC(=O)CC(=O)O)C3)c2c1=O +CN(C1CCC(CC(=O)O)CC1)C(C(=O)NCCC(=O)O)C(C)(C)O +CC1=COC2(Cc3cc(C(=O)O)ccc3C(=O)N2)C(C(=O)O)=C1 +NCC1CN(C(=O)O)C1=NC(=O)O +CC(=O)C(CCc1cc(=O)c(C(=O)O)co1)C(=O)O +NC1CC[SH]1c1cc(CC(=O)O)ccc1S(=O)(=O)C(=O)O +C#CCC1CCOC2=C3CC(O)(C(=O)O)C=C2C=CC3(CC(=O)O)O1 +CC=C(NCC(=O)O)C(=O)OCCC(=O)O +INVALID +Nc1cc2c(cc1C=O)-c1c-2ccc(C(=O)O)c1NC1(C(=O)O)CC1 +COCCC1OC(c2ccc(C(=O)O)cc2)OCC1CC(=O)O +O=C(O)CCCC12C=CC(C3CCCN4CCCCC34)=C1N2C(=O)O +Cc1cc(C(=O)O)cc2c1NC(C(=O)O)(C(=O)O)C2 +O=C(O)C1=C2C1=CC1=CC12N=CN1C(=O)C(C(=O)O)CSC1=S +CCC(=O)OCCCCCc1cc(OCC(=O)O)cc(O)c1C(=O)O +CCC(C(=O)O)N(CCCNC(=O)COC)c1cc(C(=O)O)no1 +CCSC1N(C(CC(=O)O)C(=O)O)S(=O)(=O)C2=CC3(CO)OC13C=C2 +CC1(C)C2CCC3(C)C4CC5OC1C(C(C(=O)O)=CC2C(=O)O)C3C54 +CCNC(=O)C1(NCNC(=O)O)C=CC(C)(C(=O)O)C=C1 +CCCC(C(=O)OC)N(CCCCC(=O)O)C(=O)C(=O)O +INVALID +CC1=CC2=CS134=C1C=C(C(=O)O)C3=C4C13c1c(ccn13)C2CC(=O)O +CCCC1(C2=C(c3cccn3CC(=O)O)C(O)=C2N)CC(C(=O)O)C1 +INVALID +CC(=O)Nc1ccc(CNc2cc(C(=O)O)c(C(=O)O)cc2O)cc1 +CCCC(=O)N1CCCN(C(COC(C)C)C(=O)O)CCC1C(=O)O +CC(=O)NC(=O)N1CCC(=C(CC(=O)O)C(=O)O)CC1 +O=C(O)C(CCCCO)(C(=O)O)C1CCCCCC(O)CCCCC1 +O=C(O)C1=CC=CNC(Cc2ccc(O)cc2)(C(=O)O)C(C(=O)O)=C1 +CC(NC(=O)N(CC(=O)C(=O)O)C(=O)c1ccc(CO)cc1)C(=O)O +CC1CCN(C(=O)CC=C(CCC(=O)O)C(=O)O)CC1 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/base_s456.smi b/CupOFMoCA-PROTAC/results/ablation_all/base_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..74b92693fdcd93ef46515d3d20a67152feeddba2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/base_s456.smi @@ -0,0 +1,100 @@ +DISCONNECTED O=C(O)CC1CCC2=C3C=CC=CC321.O=CO +AssemblyReady O=C(O)CC12OC1=C(O)C(=COC(=O)CC[SH](=O)=O)C(C(=O)O)=C2O +AssemblyReady NC(CCC(=O)O)C(=O)O +AssemblyReady CCCC(=C(O)C(=O)O)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(O)C1(O)C=CC2(C(=O)O)OC(OC(CC(=O)O)CC(=O)O)CC21 +AssemblyReady O=C(O)CCC(=O)C(=O)C(=O)O +AssemblyReady CN(Cc1ccc(CC(C=O)NC(=O)CSOC(=O)O)cc1)C(=O)O +AssemblyReady CC12CC3CC4(OCC35C3=CS5=C34)C(C(=O)O)(NC(=O)O1)C2C(=O)O +AssemblyReady CC1(CNC(=O)C(=O)O)CCCC(C)(C(=O)O)CCC1 +AssemblyReady Cc1ccc2ccc(C(=O)O)c(O)c2c1-c1ccc(O)cc1C(=O)O +AssemblyReady O=C(O)CCCCCNC(c1ccccc1)c1ccccc1C(=O)O +INVALID +AssemblyReady Nc1cc(C(=O)O)c(C(=O)N(CCO)CCC(=O)O)cc1S(=O)(=O)O +AssemblyReady CC1=C(C(=O)O)C(CCCC(=CC(=O)O)C(=O)O)=C(C(=O)O)CCC1 +AssemblyReady CCN(C)C(=O)C(NC(=O)O)C(O)(CC(=O)O)c1ccc(NC)cc1 +AssemblyReady CC1=C(C(=O)O)C=CC(N)=NC(Nc2cccc(C(=O)O)c2)=C1 +AssemblyReady C=C(OC1CCCC1)C(CC=CCCCCC(=O)O)NC(=O)C(=O)O +AssemblyReady O=CNc1scc([N+]([O-])(O)C(=O)O)c1C(=O)O +AssemblyReady CC(C)(CO)C(C)(C(=O)O)c1cc(-c2ccccc2)ccc1C(=O)O +AssemblyReady COc1ccc(C(=O)O)c(C2=C(C3=CC(O)=C3C(=O)O)O2)c1O +AssemblyReady Cc1cc(C(=C(C#N)C(=O)O)c2cc(CO)c(C(=O)O)o2)ccc1O +AssemblyReady Cc1c(C(=O)NC(CC(=O)O)(NCC(C)C(=O)O)C(=O)O)ncn1C +AssemblyReady O=C(O)C1=CC23C=CC(C(=O)O)(C=C2)C1C(=O)OC3 +AssemblyReady CC1=CC(CC(=O)O)C(C(=O)O)C(C)=C1 +AssemblyReady O=Cc1cc(CC(CO)(CCO)C(=O)O)c2cc(C(=O)O)ccc2c1 +AssemblyReady CCCC(C(=O)O)C(C=O)N(CNC)C(=O)O +INVALID +AssemblyReady CC1CC(CC(=O)O)CCC1OCNC(C(=O)O)C(C)CO +AssemblyReady CC(CCC1C(C)(C)CCC(O)C1(C)CCCCCC(=O)O)C(=O)O +AssemblyReady CC(N)C(=O)N1CCC(C)C(CC(=O)C(CC(N)C(=O)O)C(=O)O)C1 +INVALID +INVALID +AssemblyReady Cc1c(NC(OC(=O)O)C(=O)O)ncn1C(CCCC(=O)O)C(=O)O +AssemblyReady N#Cc1ccccc1-c1cc(C(=O)O)ccc1OC1CC(C(=O)O)C1 +AssemblyReady CCCCC(C(=O)O)C(O)(C(=CC(=O)O)C(=O)O)C(O)CNC(C)=O +AssemblyReady Cc1cc(C(=CC(=O)O)c2ccccc2)cc2c(C(=O)O)cccc12 +AssemblyReady O=C(O)CCCCN(C(C(=O)O)C(F)(F)F)C(F)(F)C(F)(F)C(=O)O +INVALID +AssemblyReady O=CC=C(OC(=O)O)S1(=O)=C2C=C(C3CCC(C(=O)O)N3)C=C2C=C1 +AssemblyReady CC(C)C(Nc1ccc(C=C(O)C(=O)NCC(=O)O)cc1)C(=O)O +AssemblyReady COc1ccc(NC(=O)OCCCC(CC=CC(=O)O)C(=O)O)cc1 +AssemblyReady O=NC1CCC2=CC(C(=O)O)=CC21c1ccc(O)c(C(=O)O)c1O +AssemblyReady NC12C3=C4B=C(C(=O)O)OC45C(=O)N5C(C(=O)O)C4C5=C6N1C64C3=C52 +INVALID +AssemblyReady O=C(O)CCCC(CC(=O)O)OCC(=O)O +DISCONNECTED Cc1nnc2n1N1C(=Nc3cc(C(=O)O)c(O)c1c3)CN2.O=C(O)O +AssemblyReady O=C(O)c1cccc(CC(NS(=O)(=O)C2=CC=COC=C2)C(=O)O)c1 +AssemblyReady Nc1ccc(C(=O)O)cc1C(=O)NC(C(=O)O)c1ccc(C(=O)O)s1 +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccc(C(F)(F)F)c1C=NNC(C)=O +AssemblyReady O=C(O)CNC(=O)c1cc(-c2ccccc2C(=O)O)c(C(=O)O)s1 +AssemblyReady Cc1c2ccc(N)c(c2C(=O)O)c2cc3cc1c2c3NC(=O)C(=O)O +INVALID +AssemblyReady O=C(O)NCCCOc1cc(C(=O)O)nc(N(O)O)n1 +AssemblyReady O=C(O)CC1=CC2(NC3(C(=O)O)CC3)C(O)=CC=C(CC(=O)O)C2=C1 +DISCONNECTED C.CCCC(C)=C(C(=O)O)C(=O)C(=O)O +AssemblyReady CNc1cc(C(=O)O)cc(N(C)c2cccc(C)c2C(=O)O)c1 +INVALID +AssemblyReady CCC(Oc1c(OCC(=O)O)cc(OC)c(OC)c1COC)C(=O)O +AssemblyReady NC(C(=O)c1ccc(C(=O)O)cc1)=C(CCCCCC(=O)O)C(=O)O +AssemblyReady CC(C)C(O)(C(=O)O)C(O)C(O)COC(=O)CC(C)(C)CCC(=O)O +INVALID +AssemblyReady O=C(O)CC1CCN(c2c3cccc2C(C(=O)O)=CCO3)CC1 +AssemblyReady Cc1cc(=O)n(CCC(CCCC(=O)O)C(=O)O)c(N)nc1=O +AssemblyReady O=C(O)Cc1c(OCc2cccc(C(=O)O)c2)ccc2ccccc12 +AssemblyReady CC(C)(O)C(NC(=O)CC(=O)O)C(C(=O)O)C(COC(=O)O)C(=O)O +AssemblyReady CN(C(=O)C1(C(=O)O)CC1)c1cccc(C(=O)O)c1CO +INVALID +AssemblyReady O=C(O)c1cc(-c2ccccc2-c2ccccc2C(=O)O)ccc1O +AssemblyReady CC(C)(C(=O)O)C(=O)N(CCCCC(=O)OOC(=O)CN)CC(=O)O +AssemblyReady O=C(O)CNC(=O)c1cccc(-c2sc3ccccc3c2C(=O)O)c1 +INVALID +AssemblyReady CNC(=O)N(C)C(=O)NC(Cn1c(C)nc(O)c1C(=O)O)C(=O)O +AssemblyReady O=C(O)Nc1ccc2cc1C=CC=C(C(=O)O)C=CNC(=O)C(=O)N2 +AssemblyReady CCc1ccc([N+](=O)[O-])c(N(C(=O)O)C(C(=O)O)C(N)CC)c1 +AssemblyReady Cc1ccc2c(c1)C(c1ccccc1C(=O)O)([SH](=O)=O)C=C2C(=O)O +INVALID +AssemblyReady COc1c(C)c(C(=O)CC(=O)O)cc(C=CC(=O)O)c1OCCCO +AssemblyReady O=C(O)CCNC(=S)Nc1ccc(C=C(O)C(=O)O)c2ccccc12 +AssemblyReady O=C(O)CCNC(=O)c1[nH]sc(-c2cccs2)nc(C(=O)O)cc1O +AssemblyReady N#CC(=C1CCCCC1)c1c(C(=O)O)cccc1C(=O)O +AssemblyReady CCC=C(C(=O)O)C1(C(=O)O)NC2C=C3C4=CC3(C#N)C(F)=CC41O2 +AssemblyReady NS(=O)(=O)c1cc2cn(C=CC(=O)O)c3ccccc3c-2c1C(=O)O +AssemblyReady CCN(C(=O)CC(C)(CC(=O)O)C(=O)OC)c1ccc(C(=O)O)cc1 +AssemblyReady O=C1C[SH]2CC3=C(C(=O)O)C4=CC35CC3=CC2(C(=O)O)C45C(=C3)CN1 +AssemblyReady COc1ccc(NC(=O)CC(C(=O)O)(C(=O)O)c2ccccc2)cc1 +AssemblyReady Cc1cc(C)n2oc3c(C(=O)O)c4c(c(C(=O)O)c34)c(=O)occ2c1 +AssemblyReady O=C(O)Nc1cc(C(=O)O)c(OC(F)(F)F)c(-c2ccccc2)c1 +AssemblyReady COC1CCC(C(=O)O)C(C(CCNC(=N)NCN)C(N)C(=O)O)C1 +AssemblyReady O=C(O)c1cccc(CNC(=O)c2cccc(C(=O)O)c2)c1 +AssemblyReady CN(CC(=O)O)CC(=O)CC(=O)O +AssemblyReady NS(=O)(=O)c1c(NCC(=O)O)ccc(OC(=O)O)c1NCC=CC=O +AssemblyReady O=C(O)CC(O)C1OC2CC3=CCCSC(C=CCC31)C=C2C(=O)O +AssemblyReady O=C(O)CC(NC1=S2CN12)c1cccc(C(=O)O)c1 +AssemblyReady O=C(O)CCNCC(O)=C(NC(=O)CCCC1=CCCCC1)C(=O)O +AssemblyReady CCOC(=O)CNC(=C(C)C(=O)O)c1cc(C(C)=O)cc(C(=O)O)c1 +INVALID +AssemblyReady Cc1nc(-c2cc(CC(=O)O)ccc2COCC(=O)O)cs1 +AssemblyReady CC(CC(=O)O)NC(=O)C(CC(=O)O)C(C)S(=O)C(C)CO +AssemblyReady O=C(O)OCC1CC(O)C(n2c3cnc2=NC(SOC(=O)O)=NC=3)O1 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/base_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/base_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..cdeac893fa8643e1a74c2fe7f1f6e0201995591f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/base_s456_clean.smi @@ -0,0 +1,100 @@ +O=C(O)CC1CCC2=C3C=CC=CC321.O=CO +O=C(O)CC12OC1=C(O)C(=COC(=O)CC[SH](=O)=O)C(C(=O)O)=C2O +NC(CCC(=O)O)C(=O)O +CCCC(=C(O)C(=O)O)C(C(=O)O)C(=O)O +INVALID +CC(O)C1(O)C=CC2(C(=O)O)OC(OC(CC(=O)O)CC(=O)O)CC21 +O=C(O)CCC(=O)C(=O)C(=O)O +CN(Cc1ccc(CC(C=O)NC(=O)CSOC(=O)O)cc1)C(=O)O +CC12CC3CC4(OCC35C3=CS5=C34)C(C(=O)O)(NC(=O)O1)C2C(=O)O +CC1(CNC(=O)C(=O)O)CCCC(C)(C(=O)O)CCC1 +Cc1ccc2ccc(C(=O)O)c(O)c2c1-c1ccc(O)cc1C(=O)O +O=C(O)CCCCCNC(c1ccccc1)c1ccccc1C(=O)O +INVALID +Nc1cc(C(=O)O)c(C(=O)N(CCO)CCC(=O)O)cc1S(=O)(=O)O +CC1=C(C(=O)O)C(CCCC(=CC(=O)O)C(=O)O)=C(C(=O)O)CCC1 +CCN(C)C(=O)C(NC(=O)O)C(O)(CC(=O)O)c1ccc(NC)cc1 +CC1=C(C(=O)O)C=CC(N)=NC(Nc2cccc(C(=O)O)c2)=C1 +C=C(OC1CCCC1)C(CC=CCCCCC(=O)O)NC(=O)C(=O)O +O=CNc1scc([N+]([O-])(O)C(=O)O)c1C(=O)O +CC(C)(CO)C(C)(C(=O)O)c1cc(-c2ccccc2)ccc1C(=O)O +COc1ccc(C(=O)O)c(C2=C(C3=CC(O)=C3C(=O)O)O2)c1O +Cc1cc(C(=C(C#N)C(=O)O)c2cc(CO)c(C(=O)O)o2)ccc1O +Cc1c(C(=O)NC(CC(=O)O)(NCC(C)C(=O)O)C(=O)O)ncn1C +O=C(O)C1=CC23C=CC(C(=O)O)(C=C2)C1C(=O)OC3 +CC1=CC(CC(=O)O)C(C(=O)O)C(C)=C1 +O=Cc1cc(CC(CO)(CCO)C(=O)O)c2cc(C(=O)O)ccc2c1 +CCCC(C(=O)O)C(C=O)N(CNC)C(=O)O +INVALID +CC1CC(CC(=O)O)CCC1OCNC(C(=O)O)C(C)CO +CC(CCC1C(C)(C)CCC(O)C1(C)CCCCCC(=O)O)C(=O)O +CC(N)C(=O)N1CCC(C)C(CC(=O)C(CC(N)C(=O)O)C(=O)O)C1 +INVALID +INVALID +Cc1c(NC(OC(=O)O)C(=O)O)ncn1C(CCCC(=O)O)C(=O)O +N#Cc1ccccc1-c1cc(C(=O)O)ccc1OC1CC(C(=O)O)C1 +CCCCC(C(=O)O)C(O)(C(=CC(=O)O)C(=O)O)C(O)CNC(C)=O +Cc1cc(C(=CC(=O)O)c2ccccc2)cc2c(C(=O)O)cccc12 +O=C(O)CCCCN(C(C(=O)O)C(F)(F)F)C(F)(F)C(F)(F)C(=O)O +INVALID +O=CC=C(OC(=O)O)S1(=O)=C2C=C(C3CCC(C(=O)O)N3)C=C2C=C1 +CC(C)C(Nc1ccc(C=C(O)C(=O)NCC(=O)O)cc1)C(=O)O +COc1ccc(NC(=O)OCCCC(CC=CC(=O)O)C(=O)O)cc1 +O=NC1CCC2=CC(C(=O)O)=CC21c1ccc(O)c(C(=O)O)c1O +NC12C3=C4B=C(C(=O)O)OC45C(=O)N5C(C(=O)O)C4C5=C6N1C64C3=C52 +INVALID +O=C(O)CCCC(CC(=O)O)OCC(=O)O +Cc1nnc2n1N1C(=Nc3cc(C(=O)O)c(O)c1c3)CN2.O=C(O)O +O=C(O)c1cccc(CC(NS(=O)(=O)C2=CC=COC=C2)C(=O)O)c1 +Nc1ccc(C(=O)O)cc1C(=O)NC(C(=O)O)c1ccc(C(=O)O)s1 +CCC(C(=O)O)(C(=O)O)c1cccc(C(F)(F)F)c1C=NNC(C)=O +O=C(O)CNC(=O)c1cc(-c2ccccc2C(=O)O)c(C(=O)O)s1 +Cc1c2ccc(N)c(c2C(=O)O)c2cc3cc1c2c3NC(=O)C(=O)O +INVALID +O=C(O)NCCCOc1cc(C(=O)O)nc(N(O)O)n1 +O=C(O)CC1=CC2(NC3(C(=O)O)CC3)C(O)=CC=C(CC(=O)O)C2=C1 +C.CCCC(C)=C(C(=O)O)C(=O)C(=O)O +CNc1cc(C(=O)O)cc(N(C)c2cccc(C)c2C(=O)O)c1 +INVALID +CCC(Oc1c(OCC(=O)O)cc(OC)c(OC)c1COC)C(=O)O +NC(C(=O)c1ccc(C(=O)O)cc1)=C(CCCCCC(=O)O)C(=O)O +CC(C)C(O)(C(=O)O)C(O)C(O)COC(=O)CC(C)(C)CCC(=O)O +INVALID +O=C(O)CC1CCN(c2c3cccc2C(C(=O)O)=CCO3)CC1 +Cc1cc(=O)n(CCC(CCCC(=O)O)C(=O)O)c(N)nc1=O +O=C(O)Cc1c(OCc2cccc(C(=O)O)c2)ccc2ccccc12 +CC(C)(O)C(NC(=O)CC(=O)O)C(C(=O)O)C(COC(=O)O)C(=O)O +CN(C(=O)C1(C(=O)O)CC1)c1cccc(C(=O)O)c1CO +INVALID +O=C(O)c1cc(-c2ccccc2-c2ccccc2C(=O)O)ccc1O +CC(C)(C(=O)O)C(=O)N(CCCCC(=O)OOC(=O)CN)CC(=O)O +O=C(O)CNC(=O)c1cccc(-c2sc3ccccc3c2C(=O)O)c1 +INVALID +CNC(=O)N(C)C(=O)NC(Cn1c(C)nc(O)c1C(=O)O)C(=O)O +O=C(O)Nc1ccc2cc1C=CC=C(C(=O)O)C=CNC(=O)C(=O)N2 +CCc1ccc([N+](=O)[O-])c(N(C(=O)O)C(C(=O)O)C(N)CC)c1 +Cc1ccc2c(c1)C(c1ccccc1C(=O)O)([SH](=O)=O)C=C2C(=O)O +INVALID +COc1c(C)c(C(=O)CC(=O)O)cc(C=CC(=O)O)c1OCCCO +O=C(O)CCNC(=S)Nc1ccc(C=C(O)C(=O)O)c2ccccc12 +O=C(O)CCNC(=O)c1[nH]sc(-c2cccs2)nc(C(=O)O)cc1O +N#CC(=C1CCCCC1)c1c(C(=O)O)cccc1C(=O)O +CCC=C(C(=O)O)C1(C(=O)O)NC2C=C3C4=CC3(C#N)C(F)=CC41O2 +NS(=O)(=O)c1cc2cn(C=CC(=O)O)c3ccccc3c-2c1C(=O)O +CCN(C(=O)CC(C)(CC(=O)O)C(=O)OC)c1ccc(C(=O)O)cc1 +O=C1C[SH]2CC3=C(C(=O)O)C4=CC35CC3=CC2(C(=O)O)C45C(=C3)CN1 +COc1ccc(NC(=O)CC(C(=O)O)(C(=O)O)c2ccccc2)cc1 +Cc1cc(C)n2oc3c(C(=O)O)c4c(c(C(=O)O)c34)c(=O)occ2c1 +O=C(O)Nc1cc(C(=O)O)c(OC(F)(F)F)c(-c2ccccc2)c1 +COC1CCC(C(=O)O)C(C(CCNC(=N)NCN)C(N)C(=O)O)C1 +O=C(O)c1cccc(CNC(=O)c2cccc(C(=O)O)c2)c1 +CN(CC(=O)O)CC(=O)CC(=O)O +NS(=O)(=O)c1c(NCC(=O)O)ccc(OC(=O)O)c1NCC=CC=O +O=C(O)CC(O)C1OC2CC3=CCCSC(C=CCC31)C=C2C(=O)O +O=C(O)CC(NC1=S2CN12)c1cccc(C(=O)O)c1 +O=C(O)CCNCC(O)=C(NC(=O)CCCC1=CCCCC1)C(=O)O +CCOC(=O)CNC(=C(C)C(=O)O)c1cc(C(C)=O)cc(C(=O)O)c1 +INVALID +Cc1nc(-c2cc(CC(=O)O)ccc2COCC(=O)O)cs1 +CC(CC(=O)O)NC(=O)C(CC(=O)O)C(C)S(=O)C(C)CO +O=C(O)OCC1CC(O)C(n2c3cnc2=NC(SOC(=O)O)=NC=3)O1 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/both_s123.smi b/CupOFMoCA-PROTAC/results/ablation_all/both_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..aee2a1bfc813fd7439045aa4253b31921c00f85a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/both_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED CC(=O)O.CCOCC(=O)O +AssemblyReady CCC(CC)=C(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CCCC(C(NC(=O)C2CC2)C(=O)O)CCC1 +AssemblyReady O=C(O)C(=O)C1CCC(C(=O)O)CC1 +AssemblyReady CC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCCCNC(CC(=O)O)C(=O)O +AssemblyReady NC(=O)CCC(CCCC(=O)O)CCCC(=O)O +AssemblyReady CCCCCN(C)CCOC(CCCNC(=O)O)NC(=O)O +AssemblyReady CCCC(CCC(=O)O)C(N)C(=O)O +AssemblyReady CC(C)N(C)CCC(C(=O)O)C(=O)O +AssemblyReady C=Cc1c(C(C)(CC(=O)O)C(=O)O)c(C)c(C)n(C)c1=O +AssemblyReady COCCOC1CCC(CCC(=O)O)CN(C(C)C(=O)O)C1 +INVALID +AssemblyReady CCC(C)(C(=O)O)C(CC(=O)O)OC +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCC(=CC(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCc1cc(CC(=O)O)cc(C(=O)O)c1 +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady O=C(O)CCC(O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(=O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)C=CC(=O)NCCCCC(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCOC(=O)CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC#CCCCCNC(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady Cc1cc(C(=O)O)cc2noc(C(=O)O)c12 +AssemblyReady C#CCC(CCCC)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(O)(C(=O)O)C(C)C +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady O=C(O)CCCCCC(CCC(=O)O)NCCCOCCCO +AssemblyReady COCCN(CC(=O)O)C(CCCCCCCCCCO)C(=O)O +AssemblyReady O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12 +AssemblyReady O=C(O)CCN1CCC(C(=O)O)CC1 +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +AssemblyReady CCCCCCCCCN(CC(=O)O)CC(=O)O +AssemblyReady CCCC(C(=O)O)N(CCC)CC(=O)O +AssemblyReady CNCC(C)(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +DISCONNECTED C#N.O=C(O)CCC(=O)O +AssemblyReady CCNC(CCCCCC(=O)O)CCC(=O)O +AssemblyReady COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O +INVALID +DISCONNECTED C=C.O=C(O)CCCCCC(=O)O.O=S +AssemblyReady CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +INVALID +INVALID +AssemblyReady CCCCN(CCC(=O)O)C(CC)CCC(=O)O +AssemblyReady CC=C(CC(=O)O)C(=O)O +AssemblyReady COCCC(C(=O)O)C(=O)NN=NC(=O)O +AssemblyReady CCCCNCCN(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCCCC(=O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(=O)O +AssemblyReady C=C(O)C(OCCCCCC(=O)O)C(=O)O +AssemblyReady CNC(C)(CCC(C)C(=O)O)C(=O)O +AssemblyReady O=C(O)C=CCCCCC(=O)O +AssemblyReady NCCCCCCCCCCCC(C(=O)O)=C(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCN(CCC(=O)O)C1CCCCCC1 +AssemblyReady CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O +AssemblyReady CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O +AssemblyReady CCCNN(C(=O)O)C(=O)CC(C)C(=O)O +DISCONNECTED C.CCN.O=CO.O=CO +AssemblyReady O=C(O)CCN1CCCCCC1C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CS12=C3C=1C32CCN(CCCC(=O)O)CC(=O)O +DISCONNECTED CC(CCC(=O)O)C(=O)O.O +AssemblyReady CCC(CN)CC(C(=O)O)C(=O)O +AssemblyReady CCC(CCC(=O)O)CC(=O)O +AssemblyReady CCCCCCCCC(CC(=O)O)C(=O)O +AssemblyReady C=C(C=C(C)NOC(=O)O)N(N)CCC(=O)O +AssemblyReady CC(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1 +AssemblyReady COCCOC(=CC(=O)C(=O)O)COCCOCCCCCC(=O)O +AssemblyReady O=C(O)CCCC(CCO)C(=O)C(=O)O +AssemblyReady CCOCCCCCCOCCOC(CCNCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCc1cc(CNC(=O)C(=O)O)ccn1 +DISCONNECTED CCCCNC(=O)O.O=CO +AssemblyReady O=C(O)ON(CO)C(=O)O +AssemblyReady COCC(CO)C(C)(C(=O)O)C(=O)OCC(=O)O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady Cc1nc(-c2occc2C2(C(=O)O)CCC2)nn1CC(=O)O +AssemblyReady CC(OCCOCC(C)(O)C1(C(=O)O)COCCO1)C(=O)O +AssemblyReady CCOCCCCC(CC)(C(=O)O)C(=O)O +DISCONNECTED CCCC.O=CO.O=CO +AssemblyReady O=C(O)CCCCCc1ccccc1C(=O)O +AssemblyReady CC(C)CCC(CC(=O)O)C(=O)O +AssemblyReady NCCCCCCN(CCCCC(=O)O)CCCC(=O)O +AssemblyReady CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC +DISCONNECTED C.CC.O.O=CO.O=CO +AssemblyReady CCN(C)CC(=O)NC1CC(C(CC(=O)O)CC(=O)O)C1 +AssemblyReady CCCC(C)C(=NC(=O)O)NC(=O)O +DISCONNECTED C.O=C(O)CCOC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_all/both_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/both_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..0b4a51f2a649ebd7369d22a761badae9c9f70722 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/both_s123_clean.smi @@ -0,0 +1,100 @@ +CC(=O)O.CCOCC(=O)O +CCC(CC)=C(CC(=O)O)C(=O)O +CC(CCC(=O)O)C(=O)O +O=C(O)C1CCCC(C(NC(=O)C2CC2)C(=O)O)CCC1 +O=C(O)C(=O)C1CCC(C(=O)O)CC1 +CC(C(=O)O)C(C)(C)C(=O)O +CCCCNC(CC(=O)O)C(=O)O +NC(=O)CCC(CCCC(=O)O)CCCC(=O)O +CCCCCN(C)CCOC(CCCNC(=O)O)NC(=O)O +CCCC(CCC(=O)O)C(N)C(=O)O +CC(C)N(C)CCC(C(=O)O)C(=O)O +C=Cc1c(C(C)(CC(=O)O)C(=O)O)c(C)c(C)n(C)c1=O +COCCOC1CCC(CCC(=O)O)CN(C(C)C(=O)O)C1 +INVALID +CCC(C)(C(=O)O)C(CC(=O)O)OC +INVALID +CCCC(C(=O)O)C(=O)O +C.CCC(=CC(=O)O)C(=O)O +CC(C)(CCC(=O)O)C(=O)O +INVALID +CCc1cc(CC(=O)O)cc(C(=O)O)c1 +CC(=O)O.NC(=O)C(=O)O +CC(C(=O)O)=C(C)C(=O)O +O=C(O)CCC(O)C(=O)O +N.NC(CC(=O)O)C(=O)O +CC(CCC(=O)O)C(=O)O +CCCCCC(=O)C(C(=O)O)C(=O)O +O=C(O)C=CC(=O)NCCCCC(=O)O +CC(C(=O)O)=C(C)C(=O)O +CCOC(=O)CCC(CC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +O=C(O)NCC#CCCCCNC(=O)O +CC(C(=O)O)=C(C)C(=O)O +Cc1cc(C(=O)O)cc2noc(C(=O)O)c12 +C#CCC(CCCC)=C(CC(=O)O)C(=O)O +CCC(C(=O)O)C(O)(C(=O)O)C(C)C +O=C(O)C1CC(C(=O)O)C1 +INVALID +O=C(O)CCCCCC(CCC(=O)O)NCCCOCCCO +COCCN(CC(=O)O)C(CCCCCCCCCCO)C(=O)O +O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12 +O=C(O)CCN1CCC(C(=O)O)CC1 +CCCN(CC)C(C(=O)O)C(=O)O +CCCCCCCCCN(CC(=O)O)CC(=O)O +CCCC(C(=O)O)N(CCC)CC(=O)O +CNCC(C)(C(=O)O)C(=O)O +CC(C(=O)O)C(=O)C(=O)O +C#N.O=C(O)CCC(=O)O +CCNC(CCCCCC(=O)O)CCC(=O)O +COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O +INVALID +C=C.O=C(O)CCCCCC(=O)O.O=S +CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O +C.CCC(C(=O)O)C(=O)O +INVALID +INVALID +CCCCN(CCC(=O)O)C(CC)CCC(=O)O +CC=C(CC(=O)O)C(=O)O +COCCC(C(=O)O)C(=O)NN=NC(=O)O +CCCCNCCN(CCC(=O)O)CC(=O)O +O=C(O)CCCCCCC(=O)C(=O)O +CCCCC(C(=O)O)C(=O)O +C=C(O)C(OCCCCCC(=O)O)C(=O)O +CNC(C)(CCC(C)C(=O)O)C(=O)O +O=C(O)C=CCCCCC(=O)O +NCCCCCCCCCCCC(C(=O)O)=C(CCC(=O)O)C(=O)O +O=C(O)CCCCCN(CCC(=O)O)C1CCCCCC1 +CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O +CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O +CCCNN(C(=O)O)C(=O)CC(C)C(=O)O +C.CCN.O=CO.O=CO +O=C(O)CCN1CCCCCC1C(=O)O +CC=C(CCC(=O)O)C(=O)O +CS12=C3C=1C32CCN(CCCC(=O)O)CC(=O)O +CC(CCC(=O)O)C(=O)O.O +CCC(CN)CC(C(=O)O)C(=O)O +CCC(CCC(=O)O)CC(=O)O +CCCCCCCCC(CC(=O)O)C(=O)O +C=C(C=C(C)NOC(=O)O)N(N)CCC(=O)O +CC(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1 +COCCOC(=CC(=O)C(=O)O)COCCOCCCCCC(=O)O +O=C(O)CCCC(CCO)C(=O)C(=O)O +CCOCCCCCCOCCOC(CCNCCC(=O)O)C(=O)O +O=C(O)CCc1cc(CNC(=O)C(=O)O)ccn1 +CCCCNC(=O)O.O=CO +O=C(O)ON(CO)C(=O)O +COCC(CO)C(C)(C(=O)O)C(=O)OCC(=O)O +NCC(CC(=O)O)C(=O)O +Cc1nc(-c2occc2C2(C(=O)O)CCC2)nn1CC(=O)O +CC(OCCOCC(C)(O)C1(C(=O)O)COCCO1)C(=O)O +CCOCCCCC(CC)(C(=O)O)C(=O)O +CCCC.O=CO.O=CO +O=C(O)CCCCCc1ccccc1C(=O)O +CC(C)CCC(CC(=O)O)C(=O)O +NCCCCCCN(CCCCC(=O)O)CCCC(=O)O +CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC +C.CC.O.O=CO.O=CO +CCN(C)CC(=O)NC1CC(C(CC(=O)O)CC(=O)O)C1 +CCCC(C)C(=NC(=O)O)NC(=O)O +C.O=C(O)CCOC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_all/both_s42.smi b/CupOFMoCA-PROTAC/results/ablation_all/both_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..b2c7afba63e8115565b3451dd4db431c79fbdf3b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/both_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCNCOCCOCCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC1(CC(O)=C(CCC(=O)O)C(=O)O)CC1 +DISCONNECTED CC(=O)NC(=O)O.O=CO +INVALID +AssemblyReady O=C(O)C=C(CCCCCCCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)CCN1CCCCCCN(CCC(=O)C(=O)O)CC1 +AssemblyReady O=C(O)C(=O)CCCC(=O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED CCN(C)C(=O)O.O=CO +AssemblyReady CCCCCN(C)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CN1CC(C(=O)O)C1 +AssemblyReady NC1CN(CCN(C(=O)O)C(=O)O)C1 +AssemblyReady COC1COCCOC1C(=CCCC(=O)O)CCCCCC(=O)O +AssemblyReady CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)C(CO)NC1CCCC1C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCN1CCOCCCCN(CCC(=O)O)CC1 +AssemblyReady CCCCC(C=O)=C(OCC(=O)O)C(=O)O +DISCONNECTED CCNCC(=O)O.O=CO +AssemblyReady O=C(O)CCCCCCC(=O)O +AssemblyReady CC(C)OCCOC(C(=O)O)C(=O)O +AssemblyReady CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO +AssemblyReady CCCCCCCOCCCNC(CO)=C(CCCC(=O)O)C(=O)O +AssemblyReady CC[N+]([O-])(CN(C)C(=O)O)C(=O)O +AssemblyReady C=C(N=CC(=O)C(=O)O)C(CCCC)CNC(=O)CC(=O)O +AssemblyReady O=C(O)CCCCCOCCC(=O)CC(=O)O +AssemblyReady CCOC(C)C(=C(CCOCCO)C(=O)O)C(C)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC)C(=O)CN(CC(=O)O)CC1CCCC1 +AssemblyReady CCN(CCC(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCOCCOCCOCCC=C(OCCC(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady Cc1cccc(C)c1C1(OCCOCC(=O)O)CC(OCC(=O)O)C1 +AssemblyReady CCCCCC(C(=O)O)C(=O)O +AssemblyReady COCCOC(COCNOC(=O)O)C(=O)O +AssemblyReady CC(C)(CN)CCCCC(C(=O)O)C(=O)O +AssemblyReady COC(C(=O)O)C(NC=O)C(=O)O +AssemblyReady CC(C=O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCN(CCC(=O)O)CN(C)CCCCCC(=O)O +DISCONNECTED CC(=O)C(=O)O.CC(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CCCCC(C(=O)O)C(C(=O)O)c1cccc(CNC)c1C +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CN(CC(=O)O)CC(=O)NCCC(=O)O +AssemblyReady CCCCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)CC(CC(=O)O)NC(=O)CCCC(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CCCCOC(C)C(O)C(CCC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady COC(C(=O)O)C(CC(=O)O)C(C)C +AssemblyReady CC(N)(CC(=O)O)CC(=O)O +AssemblyReady CCC1(C=C(CC(=O)O)C(=O)O)CCC1 +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +AssemblyReady COCCCCCCNC1CC(C(=O)O)(C(=O)O)C1 +AssemblyReady CCOCCOCCN(CCOC(CO)=C(C)C(=O)O)CCC(=O)O +AssemblyReady O=C(O)N1CCCC(CO)CCN1C(=O)O +AssemblyReady CC(C)C(O)(CNC(=O)O)C(=O)O +AssemblyReady CCN(C(=O)O)C(C)C(=O)O +AssemblyReady CC(C)(O)C(CCCCC1(C(=O)O)CC1)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CCCO.O=CO.O=CO +AssemblyReady O=C(O)CCOCCNCC1COCC(CCC(=O)O)COC1 +AssemblyReady CCCCC(CCCC(=O)O)CC(=O)O +AssemblyReady CC(=O)NCCC(=O)C(CC(=O)O)C(=O)O +AssemblyReady CCC(OC(=O)CC(N)C(=O)O)C(=O)O +INVALID +AssemblyReady CNC(C(=O)O)C(C)C(C)C(=O)O +AssemblyReady CC(O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1 +AssemblyReady CCCC(O)(CCOCC(=O)O)C(C)(O)Nc1cccc(C(=O)O)c1 +AssemblyReady CCCCCC(C(=O)O)C(=O)O +AssemblyReady CCOCCOCCOCCCN(CCCC(=O)O)CCCC(=O)O +AssemblyReady CC1(C)CCN(CCOCC(=O)O)CCN(CCC(=O)O)C1 +AssemblyReady CCC(=O)NCC(OC)(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCNC(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CCCNCCC(C)(CC(=O)O)CC(=O)O +DISCONNECTED C.NCCCCCOC(=O)O.O=CO +AssemblyReady CN(CCCCCCCO)C(C(=O)O)C(=O)O +AssemblyReady CC(C)CCCC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(N)(CC(=O)O)C(=O)O +AssemblyReady C=CCC1CC(NC2(C(=O)O)CCCC2)(C(=O)O)C1 +AssemblyReady NC(CCOCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(=O)O +AssemblyReady CCOc1cc(C)cc(C(=O)O)c1C(=N)C(=O)O +AssemblyReady C=CCCC(NC(=O)C(=O)O)C(=O)O +AssemblyReady COC(CCC(=O)O)C(OCCC(C)O)OC(=O)O +INVALID +AssemblyReady CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(C(=O)O)C1(C(=O)O)CCCCC1 +AssemblyReady COC(=CC(=O)O)CC(=O)NCCCCCCCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_all/both_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/both_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..fc89bb95becbc624cd7a3f9ce3e0aa6536bdb57c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/both_s42_clean.smi @@ -0,0 +1,100 @@ +CCNCOCCOCCCCCCCC(C(=O)O)C(=O)O +CC1(CC(O)=C(CCC(=O)O)C(=O)O)CC1 +CC(=O)NC(=O)O.O=CO +INVALID +O=C(O)C=C(CCCCCCCC(=O)O)OCC(=O)O +O=C(O)CCN1CCCCCCN(CCC(=O)C(=O)O)CC1 +O=C(O)C(=O)CCCC(=O)C(=O)O +CCCC(C(=O)O)C(=O)O +CCN(C)C(=O)O.O=CO +CCCCCN(C)C(C(=O)O)C(=O)O +O=C(O)CN1CC(C(=O)O)C1 +NC1CN(CCN(C(=O)O)C(=O)O)C1 +COC1COCCOC1C(=CCCC(=O)O)CCCCCC(=O)O +CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O +O=C(O)C(CO)NC1CCCC1C(=O)O +CC(C(=O)O)C(=O)C(=O)O +NC(=O)C(C(=O)O)C(=O)O +CCC(C)(C(=O)O)C(=O)O +O=C(O)CCCCCCN1CCOCCCCN(CCC(=O)O)CC1 +CCCCC(C=O)=C(OCC(=O)O)C(=O)O +CCNCC(=O)O.O=CO +O=C(O)CCCCCCC(=O)O +CC(C)OCCOC(C(=O)O)C(=O)O +CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO +CCCCCCCOCCCNC(CO)=C(CCCC(=O)O)C(=O)O +CC[N+]([O-])(CN(C)C(=O)O)C(=O)O +C=C(N=CC(=O)C(=O)O)C(CCCC)CNC(=O)CC(=O)O +O=C(O)CCCCCOCCC(=O)CC(=O)O +CCOC(C)C(=C(CCOCCO)C(=O)O)C(C)C(=O)O +CCCC(CC(=O)O)N(CC)C(=O)CN(CC(=O)O)CC1CCCC1 +CCN(CCC(=O)O)C(C)C(=O)O +O=C(O)NCCO.O=CO +CCOCCOCCOCCC=C(OCCC(=O)O)C(=O)O +CCCCC(CCOC(=O)O)C(=O)O +Cc1cccc(C)c1C1(OCCOCC(=O)O)CC(OCC(=O)O)C1 +CCCCCC(C(=O)O)C(=O)O +COCCOC(COCNOC(=O)O)C(=O)O +CC(C)(CN)CCCCC(C(=O)O)C(=O)O +COC(C(=O)O)C(NC=O)C(=O)O +CC(C=O)C(CC(=O)O)C(=O)O +O=C(O)CCC(CO)NC(=O)C(=O)O +CCN(CCC(=O)O)CN(C)CCCCCC(=O)O +CC(=O)C(=O)O.CC(=O)O +CCCCC(=O)O.O=CO +CCCCC(C(=O)O)C(C(=O)O)c1cccc(CNC)c1C +CC(C)(CC(=O)O)C(=O)O +CN(CC(=O)O)CC(=O)NCCC(=O)O +CCCCCCC(CC(=O)O)C(=O)O +CC(C)CC(CC(=O)O)NC(=O)CCCC(=O)O +NC(CC(=O)O)CC(=O)O +CCCCOC(C)C(O)C(CCC(=O)O)C(=O)O +CC(C)C(C(=O)O)C(=O)O +COC(C(=O)O)C(CC(=O)O)C(C)C +CC(N)(CC(=O)O)CC(=O)O +CCC1(C=C(CC(=O)O)C(=O)O)CCC1 +CC(C)C(CC(=O)O)C(=O)O +COCCCCCCNC1CC(C(=O)O)(C(=O)O)C1 +CCOCCOCCN(CCOC(CO)=C(C)C(=O)O)CCC(=O)O +O=C(O)N1CCCC(CO)CCN1C(=O)O +CC(C)C(O)(CNC(=O)O)C(=O)O +CCN(C(=O)O)C(C)C(=O)O +CC(C)(O)C(CCCCC1(C(=O)O)CC1)C(=O)O +CC(C)C(CC(=O)O)C(=O)O +CCCO.O=CO.O=CO +O=C(O)CCOCCNCC1COCC(CCC(=O)O)COC1 +CCCCC(CCCC(=O)O)CC(=O)O +CC(=O)NCCC(=O)C(CC(=O)O)C(=O)O +CCC(OC(=O)CC(N)C(=O)O)C(=O)O +INVALID +CNC(C(=O)O)C(C)C(C)C(=O)O +CC(O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1 +CCCC(O)(CCOCC(=O)O)C(C)(O)Nc1cccc(C(=O)O)c1 +CCCCCC(C(=O)O)C(=O)O +CCOCCOCCOCCCN(CCCC(=O)O)CCCC(=O)O +CC1(C)CCN(CCOCC(=O)O)CCN(CCC(=O)O)C1 +CCC(=O)NCC(OC)(C(=O)O)C(=O)O +CCC(C)(C(=O)O)C(=O)O +CC(CO)(C(=O)O)C(=O)O +CCNC(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C +CC(C)C(C(=O)O)C(=O)O +NCCCCCOC(=O)O.O=CC(=O)O +CCCNCCC(C)(CC(=O)O)CC(=O)O +C.NCCCCCOC(=O)O.O=CO +CN(CCCCCCCO)C(C(=O)O)C(=O)O +CC(C)CCCC(C(=O)O)C(=O)O +CC(CC(=O)O)CC(=O)O +CC(N)(CC(=O)O)C(=O)O +C=CCC1CC(NC2(C(=O)O)CCCC2)(C(=O)O)C1 +NC(CCOCCC(=O)O)C(=O)O +CCCCC(C(=O)O)C(=O)O +CCOc1cc(C)cc(C(=O)O)c1C(=N)C(=O)O +C=CCCC(NC(=O)C(=O)O)C(=O)O +COC(CCC(=O)O)C(OCCC(C)O)OC(=O)O +INVALID +CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O +INVALID +O=C(O)CCC(CO)C(=O)O +CCC(CC(=O)O)C(=O)O +CC(C)(C(=O)O)C1(C(=O)O)CCCCC1 +COC(=CC(=O)O)CC(=O)NCCCCCCCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_all/both_s456.smi b/CupOFMoCA-PROTAC/results/ablation_all/both_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..36364257c180751a99e237d734348de92f4ab736 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/both_s456.smi @@ -0,0 +1,100 @@ +AssemblyReady CC(C)OCCOC(OOCCOCCCC(=O)O)C(=O)O +AssemblyReady CCOCCOCCOCCCN(CCCN)CC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +AssemblyReady CCN(CC)C(C)OC(C)=C(C(=O)O)C(=O)O +AssemblyReady CC(C)(C(=O)O)N(CC(N)=O)CC(=O)O +INVALID +AssemblyReady CC(O)(O)CCC(CC(C)(C)CCCC(=O)O)C(=O)O +AssemblyReady CCC(CCC(=O)O)C(=O)O +AssemblyReady CCOCCOCCC(CCOC(C)OCC(=O)O)C(C)NC(=O)O +AssemblyReady CCCCC(CC(=O)O)CC(=O)O +AssemblyReady C#CCCCN1CC(CNc2cccc(CC(=O)O)c2CC(=O)O)C1 +AssemblyReady CC(C(=O)O)N(C)CC(=O)O +AssemblyReady CCCOC(COCCC(N)C(=O)O)C(=O)O +AssemblyReady CC(C)CCC(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady C=C(c1c(C(=O)O)c1=O)n1nc(C(=O)O)c2c1CC2 +AssemblyReady COCC(C)N(CCCC(=O)O)CC(=O)O +AssemblyReady CCNC(=O)C(CCCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CCCN1CCCCC1)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CCC(=O)O)C(C)OCC(=O)O +AssemblyReady CCCN(N=NC(C(=O)O)C(=O)O)C(C)CC +AssemblyReady CCCON(C(=O)O)C(=O)O +AssemblyReady CCOCC(OC)=C(CC(=O)O)OCC(=O)O +AssemblyReady CC(C)C1CC(NC(=O)C(=O)O)(C(=O)O)C1 +INVALID +AssemblyReady O=C(O)CCCCC(CCC(=O)O)C1(O)CCC1 +AssemblyReady CCC(OC)(OC(C)C(C(=O)O)=C(C)O)C(=O)O +AssemblyReady CCC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO +AssemblyReady CCCCCCC(C(=O)O)C(=O)O +AssemblyReady O=CCC(CC(=O)O)CC(=O)O +AssemblyReady C=CN(C=N)C(C)C(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O +AssemblyReady CC(NCCNC(=O)O)OC(=O)O +AssemblyReady COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +AssemblyReady O=C(O)CCC1(O)CCC(C(=O)O)CC1 +AssemblyReady CCOCCOC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady CCCCC(=O)NC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +DISCONNECTED CCOCC(=O)NCCCO.O=CO.O=CO.c1cc2ccc1nn2 +AssemblyReady O=C(O)CCCCCCCC(CO)NCCOCC(=O)O +AssemblyReady CC(CC(=O)O)N(CC(=O)O)C(=O)CCO +AssemblyReady Cc1cc(C(=O)O)c(C(=O)O)n1C +AssemblyReady CC(N)=CC(C)OC(C(=O)O)C1OCCOCCN1C(SN)C(=O)O +AssemblyReady CC(C)C(C(=O)O)N(C)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady NC(CCOCC1CCCOCC(C(=O)O)O1)C(=O)O +AssemblyReady O=C(O)CCCCCCCCCCCCC(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCCOCCOCCCCCC(CC(=O)O)C(=O)O +DISCONNECTED O.O=C(O)CCCC(=O)O +AssemblyReady CCCN(CCC(=O)O)C1CC(C(=O)O)C1 +AssemblyReady CC(CCCC(=O)O)C(=O)O +DISCONNECTED C.CCC.O=C(O)CCC(=O)O +DISCONNECTED CCC(=O)O.O=C(O)CCO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCOCCOCCC(OCC(C)(OCC)C(=O)O)C(=O)O +AssemblyReady NCCCCCC#CCCN1CCN(CCCC(=O)O)CC1C(=O)O +AssemblyReady CCCCC(CCCC(=O)O)CCC(=O)O +DISCONNECTED C.O=C(O)C(CO)C(=O)O +AssemblyReady CCCCCC(NC(C)C(=O)O)C(=O)O +AssemblyReady CCNCCC(COCCOC)C(C=O)(OC(=O)O)C(=O)O +AssemblyReady NC(CCCC1(C(=O)O)CCC1)C(=O)O +AssemblyReady CN(N=O)C(C)(C(=O)O)C(=O)O +AssemblyReady CCCCCCC(C)(C)C(CC(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCOC(COC(N)CC(=O)O)C(CC)C(=O)O +AssemblyReady O=C(O)CCC(=O)CC(=O)O +AssemblyReady CC(C)C(=CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(CO)CC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(O)C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(=O)OCN(CCCCCCC(=O)O)CCC(=O)O +AssemblyReady O=C(O)CCC(=CCOc1ccccc1)C(=O)O +AssemblyReady CC(C)COC(CCC=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CC1CCCCN1CC(=O)O +DISCONNECTED C.O=C(O)CCCC(=O)O +AssemblyReady CC(NCCCCC1(O)CCCCN1CC(=O)O)C(=O)O +AssemblyReady CCCCC(=O)NC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady CCCCN(CCCC(=O)O)CCC(=O)C(=O)O +DISCONNECTED CC(=O)O.CC(=O)O.CCCCCC.OCCO +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(C)NC(CCCCC(=O)O)C(=O)O +AssemblyReady CCN(CC(=O)O)C(C)CCC(=O)O +AssemblyReady Cc1o[nH]c1C(CC(=O)O)C(C)OCCOCCC(=O)O +AssemblyReady CC(C)(N)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CC1CCC(C(=O)O)CC1 +AssemblyReady CCCCC(CCCCN1CCNC(C(=O)O)C1)C(=O)O +AssemblyReady Cc1nc(C)n2cc(C(=O)O)c(C(=O)O)cc(=O)c12 +AssemblyReady CC(CCC(=O)O)CC(=O)O +AssemblyReady CC(C)(CCCN)CCC(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)=C(Cc1cc(C)[nH]n1)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CCN(C(=O)C(=O)O)C(C)CC(=O)O +DISCONNECTED C.CO.O=C(O)CCC(=O)O +AssemblyReady CCCCC(=O)CC(C(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_all/both_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/both_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..aa07428ddcbd5418d4c0e30c4356a9a89576997d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/both_s456_clean.smi @@ -0,0 +1,100 @@ +CC(C)OCCOC(OOCCOCCCC(=O)O)C(=O)O +CCOCCOCCOCCCN(CCCN)CC(C(=O)O)C(=O)O +O=C(O)C1CC(C(=O)O)C1 +CCN(CC)C(C)OC(C)=C(C(=O)O)C(=O)O +CC(C)(C(=O)O)N(CC(N)=O)CC(=O)O +INVALID +CC(O)(O)CCC(CC(C)(C)CCCC(=O)O)C(=O)O +CCC(CCC(=O)O)C(=O)O +CCOCCOCCC(CCOC(C)OCC(=O)O)C(C)NC(=O)O +CCCCC(CC(=O)O)CC(=O)O +C#CCCCN1CC(CNc2cccc(CC(=O)O)c2CC(=O)O)C1 +CC(C(=O)O)N(C)CC(=O)O +CCCOC(COCCC(N)C(=O)O)C(=O)O +CC(C)CCC(C(=O)O)C(=O)O +CC(C(=O)O)=C(C)C(=O)O +C=C(c1c(C(=O)O)c1=O)n1nc(C(=O)O)c2c1CC2 +COCC(C)N(CCCC(=O)O)CC(=O)O +CCNC(=O)C(CCCCC(=O)O)C(=O)O +O=C(O)CCC(CCCN1CCCCC1)C(=O)O +CCC(CC(=O)O)C(=O)O +CCC(CC)(CCC(=O)O)C(C)OCC(=O)O +CCCN(N=NC(C(=O)O)C(=O)O)C(C)CC +CCCON(C(=O)O)C(=O)O +CCOCC(OC)=C(CC(=O)O)OCC(=O)O +CC(C)C1CC(NC(=O)C(=O)O)(C(=O)O)C1 +INVALID +O=C(O)CCCCC(CCC(=O)O)C1(O)CCC1 +CCC(OC)(OC(C)C(C(=O)O)=C(C)O)C(=O)O +CCC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO +CCCCCCC(C(=O)O)C(=O)O +O=CCC(CC(=O)O)CC(=O)O +C=CN(C=N)C(C)C(C(=O)O)C(=O)O +CC(=O)O.CCCC(=O)O +CC(NCCNC(=O)O)OC(=O)O +COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +O=C(O)CCC1(O)CCC(C(=O)O)CC1 +CCOCCOC(=O)CCNCCC(C(=O)O)C(=O)O +CCCCC(=O)NC(CC(=O)O)C(=O)O +CCC(CC)(CC(=O)O)C(=O)O +CCOCC(=O)NCCCO.O=CO.O=CO.c1cc2ccc1nn2 +O=C(O)CCCCCCCC(CO)NCCOCC(=O)O +CC(CC(=O)O)N(CC(=O)O)C(=O)CCO +Cc1cc(C(=O)O)c(C(=O)O)n1C +CC(N)=CC(C)OC(C(=O)O)C1OCCOCCN1C(SN)C(=O)O +CC(C)C(C(=O)O)N(C)CC(=O)O +CCC(C)C(C(=O)O)C(=O)O +NC(CCOCC1CCCOCC(C(=O)O)O1)C(=O)O +O=C(O)CCCCCCCCCCCCC(=O)O +NC(=O)C(C(=O)O)C(=O)O +CCCOCCOCCCCCC(CC(=O)O)C(=O)O +O.O=C(O)CCCC(=O)O +CCCN(CCC(=O)O)C1CC(C(=O)O)C1 +CC(CCCC(=O)O)C(=O)O +C.CCC.O=C(O)CCC(=O)O +CCC(=O)O.O=C(O)CCO +CCC(CC(=O)O)C(=O)O +CCCOCCOCCC(OCC(C)(OCC)C(=O)O)C(=O)O +NCCCCCC#CCCN1CCN(CCCC(=O)O)CC1C(=O)O +CCCCC(CCCC(=O)O)CCC(=O)O +C.O=C(O)C(CO)C(=O)O +CCCCCC(NC(C)C(=O)O)C(=O)O +CCNCCC(COCCOC)C(C=O)(OC(=O)O)C(=O)O +NC(CCCC1(C(=O)O)CCC1)C(=O)O +CN(N=O)C(C)(C(=O)O)C(=O)O +CCCCCCC(C)(C)C(CC(=O)O)=C(C)C(=O)O +CCC(CC(=O)O)C(=O)O +CCCOC(COC(N)CC(=O)O)C(CC)C(=O)O +O=C(O)CCC(=O)CC(=O)O +CC(C)C(=CC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +CCCCCC(CO)CC(C(=O)O)C(=O)O +O=C(O)C1CC(C(=O)O)C1 +INVALID +CC(O)C(CC(=O)O)C(=O)O +CCOCC(=O)OCN(CCCCCCC(=O)O)CCC(=O)O +O=C(O)CCC(=CCOc1ccccc1)C(=O)O +CC(C)COC(CCC=O)C(CC(=O)O)CC(=O)O +CCCC(C(=O)O)C(=O)O +O=C(O)CC1CCCCN1CC(=O)O +C.O=C(O)CCCC(=O)O +CC(NCCCCC1(O)CCCCN1CC(=O)O)C(=O)O +CCCCC(=O)NC(C(=O)O)C(=O)O +O=C(O)CCCC(=O)CC(=O)O +CCCCN(CCCC(=O)O)CCC(=O)C(=O)O +CC(=O)O.CC(=O)O.CCCCCC.OCCO +NCCC(CC(=O)O)C(=O)O +CC(C)(C)NC(CCCCC(=O)O)C(=O)O +CCN(CC(=O)O)C(C)CCC(=O)O +Cc1o[nH]c1C(CC(=O)O)C(C)OCCOCCC(=O)O +CC(C)(N)C(C(=O)O)C(=O)O +O=C(O)CC1CCC(C(=O)O)CC1 +CCCCC(CCCCN1CCNC(C(=O)O)C1)C(=O)O +Cc1nc(C)n2cc(C(=O)O)c(C(=O)O)cc(=O)c12 +CC(CCC(=O)O)CC(=O)O +CC(C)(CCCN)CCC(C(=O)O)C(=O)O +CCC(C(=O)O)=C(Cc1cc(C)[nH]n1)C(=O)O +CCC(C)(C(=O)O)C(=O)O +CCN(C(=O)C(=O)O)C(C)CC(=O)O +C.CO.O=C(O)CCC(=O)O +CCCCC(=O)CC(C(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_224039_final.json b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_224039_final.json new file mode 100644 index 0000000000000000000000000000000000000000..c9e17cd13646eaed574dd01703415b6a043db982 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_224039_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCNCOCCOCCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 105.09, + "xlogp": 1.71, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC1(CC(O)=C(CCC(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 94.83, + "xlogp": 1.94, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(=O)NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 103.7, + "xlogp": -0.5, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)C=C(CCCCCCCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20O7", + "mw": 288.3, + "polararea": 121.13, + "xlogp": 1.87, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "O=C(O)CCN1CCCCCCN(CCC(=O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O5", + "mw": 314.38, + "polararea": 98.15, + "xlogp": 0.68, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "O=C(O)C(=O)CCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O6", + "mw": 188.13, + "polararea": 108.74, + "xlogp": -0.54, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCN(C)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 77.84, + "xlogp": 0.32, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCCN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CN1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9NO4", + "mw": 159.14, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "NC1CN(CCN(C(=O)O)C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 107.1, + "xlogp": -0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "COC1COCCOC1C(=CCCC(=O)O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O7", + "mw": 344.4, + "polararea": 102.29, + "xlogp": 2.24, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O5", + "mw": 274.32, + "polararea": 106.94, + "xlogp": 0.15, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)C(CO)NC1CCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 106.86, + "xlogp": -0.73, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "O=C(O)CCCCCCN1CCOCCCCN(CCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 90.31, + "xlogp": 1.91, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCCC(C=O)=C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O6", + "mw": 230.22, + "polararea": 100.9, + "xlogp": 0.82, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CCNCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": -0.62, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.5, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(C)OCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO7", + "mw": 277.27, + "polararea": 139.31, + "xlogp": -0.62, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CCCCCCCOCCCNC(CO)=C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33NO6", + "mw": 359.46, + "polararea": 116.09, + "xlogp": 2.54, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC[N+]([O-])(CN(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O5", + "mw": 192.17, + "polararea": 100.9, + "xlogp": 0.57, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "C=C(N=CC(=O)C(=O)O)C(CCCC)CNC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H20N2O6", + "mw": 312.32, + "polararea": 133.13, + "xlogp": 0.62, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)CCCCCOCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.08, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(C)C(=C(CCOCCO)C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O7", + "mw": 304.34, + "polararea": 113.29, + "xlogp": 0.91, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCC(CC(=O)O)N(CC)C(=O)CN(CC(=O)O)CC1CCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 98.15, + "xlogp": 2.06, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCN(CCC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCOCCOCCOCCC=C(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O8", + "mw": 320.34, + "polararea": 111.52, + "xlogp": 0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "Cc1cccc(C)c1C1(OCCOCC(=O)O)CC(OCC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H24O7", + "mw": 352.38, + "polararea": 102.29, + "xlogp": 1.88, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "COCCOC(COCNOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO8", + "mw": 253.21, + "polararea": 123.55, + "xlogp": -0.72, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(C)(CN)CCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 100.62, + "xlogp": 1.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "COC(C(=O)O)C(NC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9NO6", + "mw": 191.14, + "polararea": 112.93, + "xlogp": -1.71, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CC(C=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCN(CCC(=O)O)CN(C)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O4", + "mw": 274.36, + "polararea": 81.08, + "xlogp": 1.32, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)C(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C(=O)O)c1cccc(CNC)c1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H25NO4", + "mw": 307.39, + "polararea": 86.63, + "xlogp": 2.77, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CN(CC(=O)O)CC(=O)NCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 106.94, + "xlogp": -1.41, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(C)CC(CC(=O)O)NC(=O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCCOC(C)C(O)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 1.12, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "COC(C(=O)O)C(CC(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.83, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CC(N)(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCC1(C=C(CC(=O)O)C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O4", + "mw": 212.24, + "polararea": 74.6, + "xlogp": 2.05, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "COCCCCCCNC1CC(C(=O)O)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 95.86, + "xlogp": 1.1, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOCCOCCN(CCOC(CO)=C(C)C(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 125.76, + "xlogp": 0.18, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "O=C(O)N1CCCC(CO)CCN1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 101.31, + "xlogp": 0.65, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(C)C(O)(CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "CCN(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": 0.46, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(C)(O)C(CCCCC1(C(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 94.83, + "xlogp": 1.88, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CCCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": -0.21, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "O=C(O)CCOCCNCC1COCC(CCC(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO7", + "mw": 333.38, + "polararea": 114.32, + "xlogp": 0.21, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCCCC(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(=O)NCCC(=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCC(OC(=O)CC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNC(C(=O)O)C(C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.02, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CC(O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO5", + "mw": 301.38, + "polararea": 98.07, + "xlogp": 1.42, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(O)(CCOCC(=O)O)C(C)(O)Nc1cccc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H25NO7", + "mw": 355.39, + "polararea": 136.32, + "xlogp": 1.53, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCOCCOCCOCCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO7", + "mw": 363.45, + "polararea": 105.53, + "xlogp": 1.48, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 19 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC1(C)CCN(CCOCC(=O)O)CCN(CCC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O5", + "mw": 316.4, + "polararea": 90.31, + "xlogp": 0.6, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(=O)NCC(OC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": -0.93, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCNC(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O6", + "mw": 306.36, + "polararea": 130.33, + "xlogp": -0.84, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCCNCCC(C)(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 1.33, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.NCCCCCOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO5", + "mw": 209.24, + "polararea": 109.85, + "xlogp": 1.15, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CN(CCCCCCCO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 98.07, + "xlogp": 0.4, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CC(C)CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(N)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "C=CCC1CC(NC2(C(=O)O)CCCC2)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21NO4", + "mw": 267.32, + "polararea": 86.63, + "xlogp": 1.78, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "NC(CCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 109.85, + "xlogp": -0.72, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCOc1cc(C)cc(C(=O)O)c1C(=N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H13NO5", + "mw": 251.24, + "polararea": 107.68, + "xlogp": 1.54, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=CCCC(NC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO5", + "mw": 201.18, + "polararea": 103.7, + "xlogp": -0.39, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(CCC(=O)O)C(OCCC(C)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": 0.67, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 123.93, + "xlogp": -0.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(C)(C(=O)O)C1(C(=O)O)CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "COC(=CC(=O)O)CC(=O)NCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO6", + "mw": 301.34, + "polararea": 112.93, + "xlogp": 1.53, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_224039_summary.csv b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_224039_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..f703d0dc6fa143d02f244db2f1b7f3dbd3eae6d9 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_224039_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCNCOCCOCCCCCCCC(C(=O)O)C(=O)O,319.4,1.71,105.09,3,16 +1,1,CC1(CC(O)=C(CCC(=O)O)C(=O)O)CC1,228.24,1.94,94.83,3,6 +2,0,CC(=O)NC(=O)O.O=CO,149.1,-0.5,103.7,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,1,O=C(O)C=C(CCCCCCCC(=O)O)OCC(=O)O,288.3,1.87,121.13,3,12 +5,1,O=C(O)CCN1CCCCCCN(CCC(=O)C(=O)O)CC1,314.38,0.68,98.15,2,7 +6,1,O=C(O)C(=O)CCCC(=O)C(=O)O,188.13,-0.54,108.74,2,6 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,CCN(C)C(=O)O.O=CO,149.15,0.32,77.84,2,1 +9,1,CCCCCN(C)C(C(=O)O)C(=O)O,203.24,0.65,77.84,2,7 +10,1,O=C(O)CN1CC(C(=O)O)C1,159.14,-0.91,77.84,2,3 +11,0,NC1CN(CCN(C(=O)O)C(=O)O)C1,203.2,-0.71,107.1,3,3 +12,1,COC1COCCOC1C(=CCCC(=O)O)CCCCCC(=O)O,344.4,2.24,102.29,2,11 +13,1,CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O,274.32,0.15,106.94,3,10 +14,1,O=C(O)C(CO)NC1CCCC1C(=O)O,217.22,-0.73,106.86,4,5 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +18,1,O=C(O)CCCCCCN1CCOCCCCN(CCC(=O)O)CC1,358.48,1.91,90.31,2,10 +19,1,CCCCC(C=O)=C(OCC(=O)O)C(=O)O,230.22,0.82,100.9,2,8 +20,0,CCNCC(=O)O.O=CO,149.15,-0.62,86.63,3,3 +21,1,O=C(O)CCCCCCC(=O)O,174.2,1.5,74.6,2,7 +22,1,CC(C)OCCOC(C(=O)O)C(=O)O,206.19,-0.03,93.06,2,7 +23,1,CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO,277.27,-0.62,139.31,4,10 +24,1,CCCCCCCOCCCNC(CO)=C(CCCC(=O)O)C(=O)O,359.46,2.54,116.09,4,17 +25,0,CC[N+]([O-])(CN(C)C(=O)O)C(=O)O,192.17,0.57,100.9,2,3 +26,1,C=C(N=CC(=O)C(=O)O)C(CCCC)CNC(=O)CC(=O)O,312.32,0.62,133.13,3,11 +27,1,O=C(O)CCCCCOCCC(=O)CC(=O)O,246.26,1.08,100.9,2,11 +28,1,CCOC(C)C(=C(CCOCCO)C(=O)O)C(C)C(=O)O,304.34,0.91,113.29,3,11 +29,1,CCCC(CC(=O)O)N(CC)C(=O)CN(CC(=O)O)CC1CCCC1,356.46,2.06,98.15,2,12 +30,1,CCN(CCC(=O)O)C(C)C(=O)O,189.21,0.26,77.84,2,6 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCOCCOCCOCCC=C(OCCC(=O)O)C(=O)O,320.34,0.91,111.52,2,15 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,Cc1cccc(C)c1C1(OCCOCC(=O)O)CC(OCC(=O)O)C1,352.38,1.88,102.29,2,10 +35,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +36,1,COCCOC(COCNOC(=O)O)C(=O)O,253.21,-0.72,123.55,3,10 +37,1,CC(C)(CN)CCCCC(C(=O)O)C(=O)O,231.29,1.32,100.62,3,8 +38,1,COC(C(=O)O)C(NC=O)C(=O)O,191.14,-1.71,112.93,3,6 +39,1,CC(C=O)C(CC(=O)O)C(=O)O,174.15,-0.0,91.67,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCN(CCC(=O)O)CN(C)CCCCCC(=O)O,274.36,1.32,81.08,2,12 +42,0,CC(=O)C(=O)O.CC(=O)O,148.11,-0.25,91.67,2,1 +43,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +44,1,CCCCC(C(=O)O)C(C(=O)O)c1cccc(CNC)c1C,307.39,2.77,86.63,3,9 +45,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +46,1,CN(CC(=O)O)CC(=O)NCCC(=O)O,218.21,-1.41,106.94,3,7 +47,1,CCCCCCC(CC(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +48,1,CC(C)CC(CC(=O)O)NC(=O)CCCC(=O)O,259.3,1.25,103.7,3,9 +49,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +50,1,CCCCOC(C)C(O)C(CCC(=O)O)C(=O)O,262.3,1.12,104.06,3,10 +51,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +52,1,COC(C(=O)O)C(CC(=O)O)C(C)C,204.22,0.83,83.83,2,6 +53,1,CC(N)(CC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,4 +54,1,CCC1(C=C(CC(=O)O)C(=O)O)CCC1,212.24,2.05,74.6,2,5 +55,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +56,1,COCCCCCCNC1CC(C(=O)O)(C(=O)O)C1,273.33,1.1,95.86,3,10 +57,1,CCOCCOCCN(CCOC(CO)=C(C)C(=O)O)CCC(=O)O,363.41,0.18,125.76,3,16 +58,0,O=C(O)N1CCCC(CO)CCN1C(=O)O,232.24,0.65,101.31,3,1 +59,0,CC(C)C(O)(CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,4 +60,0,CCN(C(=O)O)C(C)C(=O)O,161.16,0.46,77.84,2,3 +61,1,CC(C)(O)C(CCCCC1(C(=O)O)CC1)C(=O)O,258.31,1.88,94.83,3,8 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CCCO.O=CO.O=CO,152.15,-0.21,94.83,3,1 +64,1,O=C(O)CCOCCNCC1COCC(CCC(=O)O)COC1,333.38,0.21,114.32,3,11 +65,1,CCCCC(CCCC(=O)O)CC(=O)O,216.28,2.52,74.6,2,9 +66,1,CC(=O)NCCC(=O)C(CC(=O)O)C(=O)O,231.2,-0.74,120.77,3,7 +67,1,CCC(OC(=O)CC(N)C(=O)O)C(=O)O,219.19,-0.81,126.92,3,6 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNC(C(=O)O)C(C)C(C)C(=O)O,189.21,0.02,86.63,3,5 +70,1,CC(O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1,301.38,1.42,98.07,3,6 +71,1,CCCC(O)(CCOCC(=O)O)C(C)(O)Nc1cccc(C(=O)O)c1,355.39,1.53,136.32,5,11 +72,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +73,1,CCOCCOCCOCCCN(CCCC(=O)O)CCCC(=O)O,363.45,1.48,105.53,2,19 +74,1,CC1(C)CCN(CCOCC(=O)O)CCN(CCC(=O)O)C1,316.4,0.6,90.31,2,8 +75,1,CCC(=O)NCC(OC)(C(=O)O)C(=O)O,219.19,-0.93,112.93,3,6 +76,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +77,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,CCNC(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C,306.36,-0.84,130.33,5,11 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CCCNCCC(C)(CC(=O)O)CC(=O)O,231.29,1.33,86.63,3,9 +82,0,C.NCCCCCOC(=O)O.O=CO,209.24,1.15,109.85,3,5 +83,1,CN(CCCCCCCO)C(C(=O)O)C(=O)O,247.29,0.4,98.07,3,10 +84,1,CC(C)CCCC(C(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(N)(CC(=O)O)C(=O)O,147.13,-0.74,100.62,3,3 +87,1,C=CCC1CC(NC2(C(=O)O)CCCC2)(C(=O)O)C1,267.32,1.78,86.63,3,6 +88,1,NC(CCOCCC(=O)O)C(=O)O,191.18,-0.72,109.85,3,7 +89,1,CCCCC(C(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +90,1,CCOc1cc(C)cc(C(=O)O)c1C(=N)C(=O)O,251.24,1.54,107.68,3,5 +91,1,C=CCCC(NC(=O)C(=O)O)C(=O)O,201.18,-0.39,103.7,3,5 +92,1,COC(CCC(=O)O)C(OCCC(C)O)OC(=O)O,280.27,0.67,122.52,3,10 +93,0,,0.0,0.0,0.0,0,0 +94,1,CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O,247.25,-0.42,123.93,4,8 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CC(C)(C(=O)O)C1(C(=O)O)CCCCC1,214.26,2.13,74.6,2,3 +99,1,COC(=CC(=O)O)CC(=O)NCCCCCCCC(=O)O,301.34,1.53,112.93,3,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_224813_final.json b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_224813_final.json new file mode 100644 index 0000000000000000000000000000000000000000..ff2d58e1228755f7c83552076a6e49ad0628dbcc --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_224813_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "O=C(O)CCNCNCCOCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O7", + "mw": 322.36, + "polararea": 126.35, + "xlogp": -0.88, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 3.06, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "O=C(O)CCOCCOOCOCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O10", + "mw": 300.26, + "polararea": 151.98, + "xlogp": -1.54, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 12 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCOCCCN(CCN1CCC(C(=O)O)CC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O5", + "mw": 316.4, + "polararea": 90.31, + "xlogp": 0.6, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": -0.37, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "CCC.NCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO4", + "mw": 205.25, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "CN.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": -0.1, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "O=C(O)NCCCCCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O4", + "mw": 204.23, + "polararea": 98.66, + "xlogp": 1.08, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCCCOCCCC(CCOCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O6", + "mw": 346.46, + "polararea": 93.06, + "xlogp": 3.73, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 18 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "O=C(O)CC(=O)O.O=C1CCCCCCCCCN1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 103.7, + "xlogp": 1.78, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.C.CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CC(C(=O)O)C(=O)O.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "C.C.CCCCCCCCC(=O)O.CCOCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H44O5", + "mw": 364.57, + "polararea": 83.83, + "xlogp": 6.15, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 15 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "CC(=O)O.CC(CC=O)C(=O)O.CCCC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.19, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "NCC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.45, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.84, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCOOC.O=C(O)C(CO)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O7", + "mw": 210.18, + "polararea": 113.29, + "xlogp": -0.65, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "CCOC.NCCOCCOO.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO8", + "mw": 285.29, + "polararea": 148.54, + "xlogp": -0.35, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CCCCC1(C=O)CCN1CC.COCCOCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO7", + "mw": 363.45, + "polararea": 113.37, + "xlogp": 1.66, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CCCNCNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16N2O5", + "mw": 196.2, + "polararea": 130.16, + "xlogp": -0.91, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CC(=O)O.CC=C(CN)C(C(=O)O)=C(N)COCCOOC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O7", + "mw": 320.34, + "polararea": 154.33, + "xlogp": -0.13, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C1COO1.CC(=O)O.CC=O.CCN.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO7", + "mw": 255.27, + "polararea": 136.15, + "xlogp": -0.09, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "CCO.O=C(O)CCCCOCCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26O8", + "mw": 310.34, + "polararea": 122.52, + "xlogp": 0.37, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "CC(=O)O.CCOCCC(=O)O.CCOCCOCCNC(=O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO9", + "mw": 369.41, + "polararea": 151.62, + "xlogp": -0.26, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.CCC=O.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.21, + "polararea": 103.7, + "xlogp": 0.82, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CC.CCOCCOCCOCC(OCCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O8", + "mw": 324.37, + "polararea": 111.52, + "xlogp": 1.03, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CCCCC.CCOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O5", + "mw": 208.25, + "polararea": 83.83, + "xlogp": 2.6, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C=Cc1ccc(OCC)cc1.O=C(O)CCCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O7", + "mw": 354.4, + "polararea": 102.29, + "xlogp": 2.7, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CC.CCC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "O=C(O)COCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO7", + "mw": 251.23, + "polararea": 114.32, + "xlogp": -0.61, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "O=CCC(=O)NCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CC.CNC(C)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.22, + "polararea": 103.7, + "xlogp": 0.18, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "C.CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "O=C(O)NCCNOCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10N2O6", + "mw": 206.15, + "polararea": 124.96, + "xlogp": -1.57, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CCC(=O)O.CCOCCOCCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O7", + "mw": 280.32, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "O=C(O)CO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8O6", + "mw": 152.1, + "polararea": 115.06, + "xlogp": -1.87, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C=C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CCCCC.O=C(O)CCCCCN1CCC(C(=O)O)CC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO4", + "mw": 315.45, + "polararea": 77.84, + "xlogp": 3.62, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O.CCNCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO5", + "mw": 223.27, + "polararea": 106.86, + "xlogp": 0.51, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "CC(CC(=O)O)C(=O)O.CNC(C)=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 103.7, + "xlogp": -0.07, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCC(=O)O.CCCOCNOCCNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22N2O6", + "mw": 266.29, + "polararea": 117.12, + "xlogp": 0.64, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CC(=O)NCCCCC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 103.7, + "xlogp": 1.64, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CC=O.O=C(O)CCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 100.9, + "xlogp": 0.16, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "CCCCCC(=O)O.O=CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "C.O=C(O)CCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "CCOCCOCCOCCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO7", + "mw": 281.3, + "polararea": 128.31, + "xlogp": -0.44, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "CCOCCOCCOCCOCCN.N.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H32N2O9", + "mw": 372.42, + "polararea": 189.61, + "xlogp": -0.45, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 9, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CCO.NCCCCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22N2O5", + "mw": 238.28, + "polararea": 132.88, + "xlogp": 0.08, + "heavycnt": 16, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CCNC1CC1O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO5", + "mw": 193.2, + "polararea": 106.86, + "xlogp": -0.87, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "CCCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14N2O4", + "mw": 166.18, + "polararea": 126.64, + "xlogp": -0.32, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCOCCOC.O=C(O)CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O6", + "mw": 264.32, + "polararea": 93.06, + "xlogp": 1.78, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C.NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 94.83, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CCC(=O)O.CCCOCCOCCOCCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O8", + "mw": 338.4, + "polararea": 111.52, + "xlogp": 1.42, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.67, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CC.CC(=O)O.NCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20N2O6", + "mw": 240.26, + "polararea": 163.94, + "xlogp": -0.48, + "heavycnt": 16, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O.N.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O6", + "mw": 230.26, + "polararea": 181.9, + "xlogp": 1.23, + "heavycnt": 15, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNCN(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 89.87, + "xlogp": -0.98, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CCCCc1ccn(C)n1.CCOC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.35, + "polararea": 101.65, + "xlogp": 1.71, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "CCCCC(=O)O.CCCCCNC(C)=O.COCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H35NO7", + "mw": 365.47, + "polararea": 122.16, + "xlogp": 2.31, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(C)OCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CN1CCC(C(=O)O)CC1.O=C(O)CCCCCOC1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 99.1, + "xlogp": 1.81, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCC(=O)O.CCOCCOC.CCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O8", + "mw": 326.39, + "polararea": 111.52, + "xlogp": 1.27, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "CCOCCOC.NC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 119.08, + "xlogp": -0.85, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "C.CC(N)(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16O5", + "mw": 156.18, + "polararea": 106.1, + "xlogp": 0.24, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "CCC(=O)N=CCOCC(=O)O.CCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO8", + "mw": 309.32, + "polararea": 153.72, + "xlogp": -0.45, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "CNC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": -0.62, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.COCCOC(=O)O.O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O8", + "mw": 228.2, + "polararea": 141.63, + "xlogp": -0.59, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CC(=O)O.CCOCCNC(=O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 112.93, + "xlogp": -0.3, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CNC(C)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO6", + "mw": 211.21, + "polararea": 112.93, + "xlogp": -0.58, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "COCCOCCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.59, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "O=C(O)NCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O5", + "mw": 192.17, + "polararea": 107.89, + "xlogp": -0.46, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.O=C(O)CNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": -0.62, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CCC(=O)NCCCC(=O)O.O=C(O)COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 133.16, + "xlogp": -0.54, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO6", + "mw": 193.15, + "polararea": 137.92, + "xlogp": -1.6, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.CCC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "C.CCC.O=C(O)c1cc2c3cc1C(C(=O)O)N23", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H17NO4", + "mw": 251.28, + "polararea": 77.61, + "xlogp": 3.03, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C=CCCC(=O)O.CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO5", + "mw": 203.19, + "polararea": 103.7, + "xlogp": -0.15, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "CCOCCC(=O)O.O=C(O)OCCOCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O9", + "mw": 284.26, + "polararea": 131.75, + "xlogp": 0.68, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C.CC.CCOCC(C)O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H26O6", + "mw": 254.32, + "polararea": 104.06, + "xlogp": 1.61, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "C.C.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(CC)NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO4", + "mw": 221.3, + "polararea": 86.63, + "xlogp": 1.58, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CC.CCC=O.O=CC(CCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 108.74, + "xlogp": 2.93, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_224813_summary.csv b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_224813_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..a0b142a1a4f96efe28f2bfeddbd877637cb30e25 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_224813_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,O=C(O)CCNCNCCOCCOCCOCCC(=O)O,322.36,-0.88,126.35,4,17 +1,1,O=C(O)CCCCCCCCCCC(=O)O,230.3,3.06,74.6,2,11 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,O=C(O)CCOCCOOCOCCO.O=C(O)CO,300.26,-1.54,151.98,4,12 +5,1,CCOCCCN(CCN1CCC(C(=O)O)CC1)CC(=O)O,316.4,0.6,90.31,2,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.CNCC(=O)O.O=CO,151.16,-0.37,86.63,3,2 +9,0,CCC.NCCCC(C(=O)O)C(=O)O,205.25,0.93,100.62,3,5 +10,0,CN.O=C(O)CCCC(=O)O,163.17,-0.1,100.62,3,4 +11,0,O=C(O)NCCCCCCNC(=O)O,204.23,1.08,98.66,4,7 +12,1,CCCCOCCCC(CCOCCCCCCC(=O)O)C(=O)O,346.46,3.73,93.06,2,18 +13,0,O=C(O)CC(=O)O.O=C1CCCCCCCCCN1,273.33,1.78,103.7,3,2 +14,0,,0.0,0.0,0.0,0,0 +15,0,C.C.CC(=O)O.CC(=O)O,152.19,1.45,74.6,2,0 +16,0,CC=O.O=C(O)CC(=O)O,148.11,-0.25,91.67,2,2 +17,0,CC(C(=O)O)C(=O)O.CN,149.15,-0.63,100.62,3,2 +18,0,C.C.CCCCCCCCC(=O)O.CCOCCCCCCC(=O)O,364.57,6.15,83.83,2,15 +19,0,CC(=O)O.CC(CC=O)C(=O)O.CCCC,234.29,2.19,91.67,2,4 +20,0,NCC=O.O=CO.O=CO,151.12,-1.45,117.69,3,1 +21,0,C.CC(=O)O.CCC(C)C(=O)O,178.23,1.84,74.6,2,2 +22,0,CCOOC.O=C(O)C(CO)C(=O)O,210.18,-0.65,113.29,3,5 +23,0,CCOC.NCCOCCOO.O=C(O)CC(=O)O,285.29,-0.35,148.54,4,8 +24,0,CCCCC1(C=O)CCN1CC.COCCOCCC(=O)O.O=CO,363.45,1.66,113.37,2,11 +25,0,CCCNCNC(=O)O.O.O=CO,196.2,-0.91,130.16,4,4 +26,0,CC(=O)O.CC=C(CN)C(C(=O)O)=C(N)COCCOOC,320.34,-0.13,154.33,4,9 +27,0,C1COO1.CC(=O)O.CC=O.CCN.O=CO,255.27,-0.09,136.15,3,0 +28,0,CCO.O=C(O)CCCCOCCOCCOCC(=O)O,310.34,0.37,122.52,3,13 +29,0,CC(=O)O.CCOCCC(=O)O.CCOCCOCCNC(=O)CO,369.41,-0.26,151.62,4,12 +30,0,C.CCC=O.CNC(=O)O.O=CO,195.21,0.82,103.7,3,1 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,0,CC.CCOCCOCCOCC(OCCC(=O)O)C(=O)O,324.37,1.03,111.52,2,14 +33,0,CCCCC.CCOC(=O)O.O=CO,208.25,2.6,83.83,2,3 +34,0,C=Cc1ccc(OCC)cc1.O=C(O)CCCOCCOCC(=O)O,354.4,2.7,102.29,2,12 +35,0,CC.CCC.O=C(O)CC(=O)O,178.23,1.99,74.6,2,2 +36,0,O=C(O)COCCOCCOCCNC(=O)O,251.23,-0.61,114.32,3,11 +37,1,O=CCC(=O)NCCCC(C(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +38,0,CC.CNC(C)=O.O=CO.O=CO,195.22,0.18,103.7,3,0 +39,0,C.CCC(=O)O.CCCC(=O)O,178.23,1.99,74.6,2,3 +40,0,O=C(O)NCCNOCC(=O)C(=O)O,206.15,-1.57,124.96,4,7 +41,0,CCC(=O)O.CCOCCOCCOCCC(=O)O,280.32,1.01,102.29,2,11 +42,0,O=C(O)CO.O=C(O)CO,152.1,-1.87,115.06,4,2 +43,0,C=C.CC.O=CO.O=CO,150.17,1.23,74.6,2,0 +44,0,CCCCC.O=C(O)CCCCCN1CCC(C(=O)O)CC1,315.45,3.62,77.84,2,9 +45,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +46,0,CCC(=O)O.CCC(=O)O.CCNCO,223.27,0.51,106.86,4,4 +47,0,CC(CC(=O)O)C(=O)O.CNC(C)=O,205.21,-0.07,103.7,3,3 +48,0,CCC(=O)O.CCCOCNOCCNC(=O)O,266.29,0.64,117.12,4,9 +49,0,CC(=O)O.CC(=O)O.CN,151.16,-0.24,100.62,3,0 +50,0,CC(=O)NCCCCC(=O)O.CCCCC(=O)O,261.32,1.64,103.7,3,8 +51,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +52,0,CC=O.O=C(O)CCCOCC(=O)O,206.19,0.16,100.9,2,6 +53,0,CC(=O)O.CCCCC(=O)O,162.18,1.35,74.6,2,3 +54,0,CCCCCC(=O)O.O=CCCC(=O)O,218.25,1.7,91.67,2,7 +55,0,C.O=C(O)CCOCC(=O)O,164.16,0.2,83.83,2,5 +56,0,CCOCCOCCOCCN.O=C(O)CC(=O)O,281.3,-0.44,128.31,3,11 +57,0,CCOCCOCCOCCOCCN.N.O=CCC(=O)O.O=CO,372.42,-0.45,189.61,4,14 +58,0,CCO.NCCCCCNC(=O)O.O=CO,238.28,0.08,132.88,5,5 +59,0,CCNC1CC1O.O=CO.O=CO,193.2,-0.87,106.86,4,2 +60,0,CCCN.NC(=O)O.O=CO,166.18,-0.32,126.64,4,1 +61,0,CCOCCOC.O=C(O)CCCCCC(=O)O,264.32,1.78,93.06,2,10 +62,0,C.NCC(CC(=O)O)C(=O)O,163.17,-0.24,100.62,3,4 +63,0,C.CCO.O=CO.O=CO,154.16,0.04,94.83,3,0 +64,0,CCC(=O)O.CCCOCCOCCOCCOCCC(=O)O,338.4,1.42,111.52,2,15 +65,1,O=C(O)CCCCCCCCCC(=O)O,216.28,2.67,74.6,2,10 +66,0,CC.CC(=O)O.NCN.O=C(O)CC(=O)O,240.26,-0.48,163.94,5,2 +67,0,C.CC(=O)O.CCC(=O)O.N.N.O=CO,230.26,1.23,181.9,5,1 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNCN(CC(=O)O)C(C)C(=O)O,190.2,-0.98,89.87,3,6 +70,0,CCCCc1ccn(C)n1.CCOC(CC(=O)O)C(=O)O,300.35,1.71,101.65,2,8 +71,0,CCCCC(=O)O.CCCCCNC(C)=O.COCCOCC(=O)O,365.47,2.31,122.16,3,12 +72,1,CC(C)OCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,5 +73,0,CN1CCC(C(=O)O)CC1.O=C(O)CCCCCOC1CCNCC1,358.48,1.81,99.1,3,8 +74,0,CCC(=O)O.CCOCCOC.CCOCCOCC(=O)O,326.39,1.27,111.52,2,11 +75,0,CCOCCOC.NC(C(=O)O)C(=O)O,223.22,-0.85,119.08,3,6 +76,0,C.CC(N)(C(=O)O)C(=O)O,149.15,-0.49,100.62,3,2 +77,0,C.CC.O.O=CO.O=CO,156.18,0.24,106.1,2,0 +78,0,CCC(=O)N=CCOCC(=O)O.CCCO.O=C(O)CO,309.32,-0.45,153.72,4,7 +79,0,CNC.O=C(O)CC(=O)O,149.15,-0.62,86.63,3,2 +80,0,C.COCCOC(=O)O.O.O=CC(=O)O,228.2,-0.59,141.63,2,4 +81,0,CC(=O)O.CCOCCNC(=O)CC(=O)O,235.24,-0.3,112.93,3,6 +82,0,CNC(C)=O.COC.O=CO.O=CO,211.21,-0.58,112.93,3,0 +83,1,COCCOCCNCCC(C(=O)O)C(=O)O,249.26,-0.59,105.09,3,11 +84,0,O=C(O)NCCOCCNC(=O)O,192.17,-0.46,107.89,4,6 +85,0,CC(=O)O.CCCC(=O)O,148.16,0.96,74.6,2,2 +86,0,C.O=C(O)CNCC(=O)O,149.15,-0.62,86.63,3,4 +87,0,CCC(=O)NCCCC(=O)O.O=C(O)COCCO,279.29,-0.54,133.16,4,9 +88,0,NC(=O)CCC(=O)O.O=C(O)CO,193.15,-1.6,137.92,4,4 +89,0,C.CCC.O=C(O)CC(=O)O,164.2,1.6,74.6,2,2 +90,0,C.CCC.O=C(O)c1cc2c3cc1C(C(=O)O)N23,251.28,3.03,77.61,2,2 +91,0,C=CCCC(=O)O.CNC(=O)C(=O)O,203.19,-0.15,103.7,3,3 +92,0,CCOCCC(=O)O.O=C(O)OCCOCCOO,284.26,0.68,131.75,3,10 +93,0,,0.0,0.0,0.0,0,0 +94,0,C.CC.CCOCC(C)O.O=C(O)CC(=O)O,254.32,1.61,104.06,3,5 +95,0,,0.0,0.0,0.0,0,0 +96,1,CC(OCCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +97,0,C.C.O=C(O)CCC(=O)O,150.17,1.21,74.6,2,3 +98,0,C.CC(=O)O.CCC(CC)NCC(=O)O,221.3,1.58,86.63,3,5 +99,0,CC.CCC=O.O=CC(CCCCCCC(=O)O)C(=O)O,304.38,2.93,108.74,2,10 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_225618_final.json b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_225618_final.json new file mode 100644 index 0000000000000000000000000000000000000000..b67fed6bc0b70449f0f6721855596ca923900299 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_225618_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "CO.CONC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO6", + "mw": 169.13, + "polararea": 116.09, + "xlogp": -0.88, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CC.CCN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO4", + "mw": 193.24, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "O=C(O)CC1C=CCCCCCCN1.O=C(O)CCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO5", + "mw": 301.38, + "polararea": 106.86, + "xlogp": 1.78, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCC.CCCC(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O5", + "mw": 208.25, + "polararea": 94.83, + "xlogp": 1.35, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CCC(=O)O.O=CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCC(C)C.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CC.O=C(O)CCCCCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O4", + "mw": 260.37, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CC(=O)NCCNCCNC(=O)O.O=C(O)c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O5", + "mw": 311.34, + "polararea": 127.76, + "xlogp": 0.36, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.C#CC(=O)O.O=C(O)CNCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 106.86, + "xlogp": -1.01, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "C.CC(CCOCCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O5", + "mw": 206.24, + "polararea": 83.83, + "xlogp": 1.22, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "N.N.O=CCCC1C(CCCCCCC(=O)O)C1C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O5", + "mw": 304.39, + "polararea": 161.67, + "xlogp": 2.66, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "C.CCNCCCNC(=O)CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O5", + "mw": 318.41, + "polararea": 115.73, + "xlogp": 1.47, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.COCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O6", + "mw": 210.23, + "polararea": 104.06, + "xlogp": 0.54, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "C.CC(=O)O.CC(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CC.CCCC(=O)NOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 112.93, + "xlogp": 1.24, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.N.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 126.67, + "xlogp": -0.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 83.83, + "xlogp": 0.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(=O)O.N.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12N2O4", + "mw": 152.15, + "polararea": 135.62, + "xlogp": -0.72, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CCCCCC.N.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO4", + "mw": 207.27, + "polararea": 109.6, + "xlogp": 2.29, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "NCCC1CCCC1.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 100.62, + "xlogp": 1.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "C=C(N)CCC(C(=O)O)C(C)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 132.12, + "xlogp": -0.16, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC(=O)O.CC=O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CC.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CC(=O)O.CCOC(C)=CC=C(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 83.83, + "xlogp": 2.05, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C#C.CCOCCO.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 104.06, + "xlogp": 0.2, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(CCC(=O)O)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 111.9, + "xlogp": 0.34, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "CC(=O)O.CC(N)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CC(OCCOCCN)C(=O)O.NCCC1C=NC(C(=O)O)=C1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O6", + "mw": 331.37, + "polararea": 157.46, + "xlogp": -0.54, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "C=CC(=CC=CCCCCCCC(=O)O)CCCC.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H33NO4", + "mw": 339.48, + "polararea": 100.62, + "xlogp": 4.3, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "COCNOCCNCCOC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O8", + "mw": 310.3, + "polararea": 135.58, + "xlogp": -0.74, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 14 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "C.CCC(=O)O.N.O=CNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18N2O5", + "mw": 210.23, + "polararea": 138.7, + "xlogp": 0.1, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC.CC.CC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22O4", + "mw": 194.27, + "polararea": 74.6, + "xlogp": 2.62, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCCCCN1CCN1C(=O)O.CCN.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25N3O4", + "mw": 263.34, + "polararea": 107.1, + "xlogp": 1.05, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC(=O)O.CCCCCC(CC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O4", + "mw": 218.29, + "polararea": 74.6, + "xlogp": 2.77, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18O4", + "mw": 166.22, + "polararea": 74.6, + "xlogp": 1.84, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "COCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 104.06, + "xlogp": -1.02, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CCOC(CCCCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O6", + "mw": 248.27, + "polararea": 93.06, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC.CCC(CN)C(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25NO4", + "mw": 235.32, + "polararea": 100.62, + "xlogp": 1.95, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CCC(=O)O.CCOC(COCCN)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO6", + "mw": 251.28, + "polararea": 119.08, + "xlogp": -0.07, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.NCCS.O=CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO5S", + "mw": 239.29, + "polararea": 117.69, + "xlogp": 0.02, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CCCC.CCCCC.O=C(O)CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H32O4", + "mw": 276.42, + "polararea": 74.6, + "xlogp": 4.72, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CN.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H15NO5", + "mw": 157.17, + "polararea": 132.12, + "xlogp": -1.21, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "CCCCCCC(=O)O.CCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O4", + "mw": 260.37, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.C=CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(=O)O.CCC1(C(=O)O)CCN(CN)CC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 103.86, + "xlogp": 0.57, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C=C.CCC(=O)O.COCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.02, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.O=C(O)CCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O4", + "mw": 204.27, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C=CC(=CC)C(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 1.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "CCC(=O)O.CCCOC(COCCOCCOCC)OCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32O9", + "mw": 368.42, + "polararea": 120.75, + "xlogp": 1.39, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CC.CCOCCOCC(=O)O.O=C(O)CCOCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28O8", + "mw": 312.36, + "polararea": 122.52, + "xlogp": 0.62, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CCC(=O)O.CNCNCc1ncccc1C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19N3O4", + "mw": 269.3, + "polararea": 111.55, + "xlogp": 0.53, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "C.CCCCC.CO.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H24O5", + "mw": 224.3, + "polararea": 94.83, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "CC(=O)NCCC(=O)O.O=C(O)C1CCN1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 115.73, + "xlogp": -0.97, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CC(=O)O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.99, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "CCC(C)(CCCC(=O)O)C(=O)O.CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 94.83, + "xlogp": 1.35, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.CC(=O)O.CC=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.19, + "polararea": 74.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(=O)NCCNC1CNC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17N3O5", + "mw": 259.26, + "polararea": 127.76, + "xlogp": -2.02, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCC(=O)O.COC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.CC.CC.N.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO4", + "mw": 197.27, + "polararea": 109.6, + "xlogp": 2.4, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCN.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO4", + "mw": 177.2, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O5", + "mw": 236.31, + "polararea": 91.67, + "xlogp": 2.58, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "COC(=O)O.O=Cc1cn(COC(=O)O)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9N3O7", + "mw": 247.16, + "polararea": 140.84, + "xlogp": 0.05, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 3 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "COCCC(=O)O.COCCNCCCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25NO7", + "mw": 295.33, + "polararea": 122.16, + "xlogp": 0.01, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=C(O)CCCCCOCCOCCOCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 20 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCCCN.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 117.69, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CCCCCCCCCC(=O)O.NCCCCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H41NO4", + "mw": 359.55, + "polararea": 100.62, + "xlogp": 5.36, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 17 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "N=NN(CCOCCO)C(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16N4O7", + "mw": 268.23, + "polararea": 186.6, + "xlogp": -1.28, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.39, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CNC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 106.86, + "xlogp": -0.81, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)NCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 103.7, + "xlogp": 1.64, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCCCC(C)=CCNC(C)=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO5", + "mw": 317.43, + "polararea": 103.7, + "xlogp": 3.22, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C#CCCOCCOCCOCC.O=C(O)COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O8", + "mw": 320.34, + "polararea": 111.52, + "xlogp": 0.25, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "O=C(O)C(CCC1CCCCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 109.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "CC(N)C(C(=O)O)=C(N)CCC(=O)O.CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O5", + "mw": 248.28, + "polararea": 146.87, + "xlogp": -0.51, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "COCCCC(=O)O.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO5", + "mw": 193.2, + "polararea": 109.85, + "xlogp": -0.47, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C#CCNC(C)=O.O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO5", + "mw": 299.37, + "polararea": 103.7, + "xlogp": 2.03, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CCCC=O.O=C(O)CCCCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O6", + "mw": 250.29, + "polararea": 111.9, + "xlogp": 1.31, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CC.CC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "C#CCC(=O)O.CCOCCCCCCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O6", + "mw": 302.37, + "polararea": 93.06, + "xlogp": 2.17, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CC.CC(=O)O.CCOCC(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO5", + "mw": 211.26, + "polararea": 118.83, + "xlogp": 1.39, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_225618_summary.csv b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_225618_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..3c1ca684547f084ae6ebf8ef667f98a4019d46ff --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_225618_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,CO.CONC(=O)O.O=CO,169.13,-0.88,116.09,4,1 +1,0,CC.CCN.O=C(O)CCC(=O)O,193.24,0.93,100.62,3,3 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,0,O=C(O)CC1C=CCCCCCCN1.O=C(O)CCCO,301.38,1.78,106.86,4,5 +4,0,CCC.CCCC(=O)O.O=C(O)CO,208.25,1.35,94.83,3,3 +5,0,CCC(=O)O.O=CCC(=O)O,162.14,0.14,91.67,2,3 +6,0,CCC(C)C.O=C(O)CCC(=O)O,190.24,1.99,74.6,2,4 +7,0,CC.O=C(O)CCCCCCCCCCC(=O)O,260.37,4.08,74.6,2,11 +8,0,CC(=O)NCCNCCNC(=O)O.O=C(O)c1ccccc1,311.34,0.36,127.76,5,7 +9,0,C.C#CC(=O)O.O=C(O)CNCCO,205.21,-1.01,106.86,4,4 +10,0,C.CC(CCOCCC(=O)O)C(=O)O,206.24,1.22,83.83,2,7 +11,0,N.N.O=CCCC1C(CCCCCCC(=O)O)C1C(=O)O,304.39,2.66,161.67,4,11 +12,0,C.CCNCCCNC(=O)CCCCCC(C(=O)O)C(=O)O,318.41,1.47,115.73,4,13 +13,0,,0.0,0.0,0.0,0,0 +14,0,CC(=O)O.CCCC(=O)O.COCO,210.23,0.54,104.06,3,3 +15,0,,0.0,0.0,0.0,0,0 +16,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,0,C.CC(=O)O.CC(C)C(=O)O,164.2,1.45,74.6,2,1 +19,0,,0.0,0.0,0.0,0,0 +20,0,CC.CCCC(=O)NOC(=O)O.O=CO,223.22,1.24,112.93,3,2 +21,0,C.N.O=CC(=O)O.O=CO,153.13,-0.23,126.67,3,1 +22,0,C.COC.O=CO.O=CO,154.16,0.3,83.83,2,0 +23,0,CCC(=O)O.CCC(=O)O,148.16,0.96,74.6,2,2 +24,0,CC(=O)O.N.NCC(=O)O,152.15,-0.72,135.62,4,1 +25,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +26,0,CCCCCC.N.O=C(O)CC(=O)O,207.27,2.29,109.6,3,5 +27,0,NCCC1CCCC1.O=C(O)CC(=O)O,217.26,1.07,100.62,3,4 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,0,C=C(N)CCC(C(=O)O)C(C)C(=O)O.O,219.24,-0.16,132.12,3,6 +30,0,CCC(=O)O.CCC(=O)O,148.16,0.96,74.6,2,2 +31,0,CC(=O)O.CC=O.CCCCCC(=O)O,220.26,1.95,91.67,2,4 +32,0,C.CC.CC(=O)O.O=CO,152.19,1.45,74.6,2,0 +33,0,CC(=O)O.CCOC(C)=CC=C(C)C(=O)O,230.26,2.05,83.83,2,4 +34,0,C#C.CCOCCO.O=C(O)CCC(=O)O,234.25,0.2,104.06,3,6 +35,1,CC(CCC(=O)O)=C(C(=O)O)C(=O)O,202.16,0.34,111.9,3,5 +36,0,CC(=O)O.CC(N)C(=O)O,149.15,-0.49,100.62,3,1 +37,0,,0.0,0.0,0.0,0,0 +38,0,CC(OCCOCCN)C(=O)O.NCCC1C=NC(C(=O)O)=C1,331.37,-0.54,157.46,4,10 +39,0,C=CC(=CC=CCCCCCCC(=O)O)CCCC.NCC(=O)O,339.48,4.3,100.62,3,13 +40,1,COCNOCCNCCOC(CCOC(=O)O)C(=O)O,310.3,-0.74,135.58,4,14 +41,0,C.CCC(=O)O.N.O=CNCC(=O)O,210.23,0.1,138.7,4,4 +42,0,CC.CC.CC.O=C(O)CC(=O)O,194.27,2.62,74.6,2,2 +43,0,CCCCCN1CCN1C(=O)O.CCN.O=CO,263.34,1.05,107.1,3,4 +44,0,CC(=O)O.CCCCCC(CC)C(=O)O,218.29,2.77,74.6,2,6 +45,0,C.C.CC(=O)O.CCC(=O)O,166.22,1.84,74.6,2,1 +46,0,COCO.O=CO.O=CO,154.12,-1.02,104.06,3,1 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,CCOC(CCCCCOCC(=O)O)C(=O)O,248.27,1.14,93.06,2,11 +49,0,CC.CCC(CN)C(=O)O.CCCC(=O)O,235.32,1.95,100.62,3,5 +50,0,CCC(=O)O.CCOC(COCCN)C(=O)O,251.28,-0.07,119.08,3,8 +51,0,CC(=O)O.NCCS.O=CCCC(=O)O,239.29,0.02,117.69,4,4 +52,0,CCCC.CCCCC.O=C(O)CCCCC(=O)O,276.42,4.72,74.6,2,8 +53,0,C.CN.O.O=CO.O=CO,157.17,-1.21,132.12,3,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,CCCCCCC(=O)O.CCCCCCC(=O)O,260.37,4.08,74.6,2,10 +57,0,C.C=CC.O=CO.O=CO,150.17,1.23,74.6,2,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,CC(=O)O.CCC1(C(=O)O)CCN(CN)CC1,246.31,0.57,103.86,3,3 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,0,C=C.CCC(=O)O.COCCOCC(=O)O,236.26,1.02,93.06,2,6 +63,0,C.O=C(O)CCCCCCCC(=O)O,204.27,2.52,74.6,2,8 +64,0,C=CC(=CC)C(=O)O.CC(=O)O,172.18,1.29,74.6,2,2 +65,0,CCC(=O)O.CCCOC(COCCOCCOCC)OCC(=O)O,368.42,1.39,120.75,2,16 +66,0,CC.CCOCCOCC(=O)O.O=C(O)CCOCCO,312.36,0.62,122.52,3,11 +67,0,CCC(=O)O.CNCNCc1ncccc1C(=O)O,269.3,0.53,111.55,4,6 +68,0,C.CCCCC.CO.O=C(O)CC(=O)O,224.3,1.99,94.83,3,4 +69,0,CC(=O)NCCC(=O)O.O=C(O)C1CCN1,232.24,-0.97,115.73,4,4 +70,0,C.C.CC(=O)O.NC(=O)O,153.18,0.99,100.62,3,0 +71,0,CCC(C)(CCCC(=O)O)C(=O)O.CO,220.26,1.35,94.83,3,6 +72,0,C.CC(=O)O.CC=CC(=O)O,162.19,1.37,74.6,2,1 +73,1,O=C(O)CCC(=O)NCCNC1CNC1C(=O)O,259.26,-2.02,127.76,5,8 +74,0,CCC(=O)O.COC(=O)O.O,168.14,-0.03,115.33,2,1 +75,0,C.CC.CC.N.O=C(O)CC(=O)O,197.27,2.4,109.6,3,2 +76,0,CCN.O=C(O)CCCC(=O)O,177.2,0.29,100.62,3,4 +77,0,CC.CC(=O)O.CCCCCC=O.O=CO,236.31,2.58,91.67,2,4 +78,0,COC(=O)O.O=Cc1cn(COC(=O)O)nn1,247.16,0.05,140.84,2,3 +79,0,COCCC(=O)O.COCCNCCCC=O.O=CO,295.33,0.01,122.16,3,10 +80,1,O=C(O)CCCCCOCCOCCOCCOCCOCC(=O)O,366.41,0.8,120.75,2,20 +81,0,CCCCCCN.O=CC(=O)O.O=CO,221.25,0.5,117.69,3,5 +82,0,CCCCCCCCCC(=O)O.NCCCCCCCCCC(=O)O,359.55,5.36,100.62,3,17 +83,0,N=NN(CCOCCO)C(N)=O.O=CO.O=CO,268.23,-1.28,186.6,5,6 +84,0,C.C=CC.N.O=CO.O=CO,167.21,1.39,109.6,3,0 +85,0,CNC(=O)O.CO.O=CO,153.13,-0.81,106.86,4,0 +86,0,CC(=O)O.CCC(=O)NCCCCCCC(=O)O,261.32,1.64,103.7,3,8 +87,0,CN.O=C(O)CCC(=O)O,149.15,-0.49,100.62,3,3 +88,0,CC(=O)O.CCC(=O)O.CCCCCC(C)=CCNC(C)=O,317.43,3.22,103.7,3,7 +89,0,C#CCCOCCOCCOCC.O=C(O)COCC(=O)O,320.34,0.25,111.52,2,13 +90,1,O=C(O)C(CCC1CCCCCC1)C(=O)O,228.29,2.52,74.6,2,5 +91,0,C.CC.N.O=CO.O=CO,155.19,1.23,109.6,3,0 +92,0,CC(N)C(C(=O)O)=C(N)CCC(=O)O.CCO,248.28,-0.51,146.87,5,5 +93,0,COCCCC(=O)O.NCC(=O)O,193.2,-0.47,109.85,3,5 +94,0,C#CCNC(C)=O.O=C(O)CCCCCCCCC(=O)O,299.37,2.03,103.7,3,10 +95,0,CCCC=O.O=C(O)CCCCCO.O=CO,250.29,1.31,111.9,3,7 +96,0,CC.CC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,2 +97,0,C#CCC(=O)O.CCOCCCCCCOCCC(=O)O,302.37,2.17,93.06,2,12 +98,0,CC.CC(=O)O.CCOCC(=O)O.N,211.26,1.39,118.83,3,3 +99,0,CCCC.O=CO.O=CO,150.17,1.21,74.6,2,1 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_225619_final.json b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_225619_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7712ebf918eb8e86678e23bfa0d5fd21121feeac --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_225619_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CC(C(=O)O)C(=O)O.CCCCC.CCCCOCCOCCOC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H38O7", + "mw": 366.5, + "polararea": 102.29, + "xlogp": 3.45, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "C.CC.CCOCC.O=C(O)C(=CO)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O6", + "mw": 252.31, + "polararea": 104.06, + "xlogp": 2.3, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CC(=O)O.CC=O.CCC.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO5", + "mw": 223.27, + "polararea": 117.69, + "xlogp": 0.74, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCOCCCCC(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O6", + "mw": 292.37, + "polararea": 100.9, + "xlogp": 2.6, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CC.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 86.63, + "xlogp": 1.0, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "COCCOCCOC.O=C(O)OCCOCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O11", + "mw": 374.38, + "polararea": 150.21, + "xlogp": -0.3, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 9, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCCCOCC.O=C(O)CCCNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO5", + "mw": 249.31, + "polararea": 95.86, + "xlogp": 1.94, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "CCCCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CCC(=O)O.CCNC(=O)COCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 122.16, + "xlogp": -0.28, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "CCC(=O)NCC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 103.7, + "xlogp": 0.86, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCCC.O=C(O)CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30O5", + "mw": 266.38, + "polararea": 94.83, + "xlogp": 3.16, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "CCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": 0.36, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CC.CCCC(=O)NCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H25NO6", + "mw": 255.31, + "polararea": 135.2, + "xlogp": 0.53, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CCn1cc(C=O)nn1.NCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N4O5", + "mw": 246.22, + "polararea": 148.4, + "xlogp": -1.16, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 106.1, + "xlogp": 0.63, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.COCCOCCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO6", + "mw": 253.29, + "polararea": 119.08, + "xlogp": 0.18, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "O=C(O)CCCCCCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.9, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "C1CCNCC1.CCCN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H26N2O4", + "mw": 262.35, + "polararea": 112.65, + "xlogp": 1.05, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CCn1nnc(CO)c1C(=O)O.COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15N3O6", + "mw": 261.23, + "polararea": 134.77, + "xlogp": -0.79, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOCCOCCOCC(C(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O7", + "mw": 292.33, + "polararea": 102.29, + "xlogp": 0.87, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(=O)NCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.7, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CC=O.CCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O5", + "mw": 178.18, + "polararea": 91.67, + "xlogp": 0.78, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.Cc1cn(C)nn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15N3O4", + "mw": 205.21, + "polararea": 105.31, + "xlogp": 0.16, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CC.CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "C=CC.NC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 120.85, + "xlogp": -0.76, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C#CCCCCCCCC(=O)O.CCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O5", + "mw": 286.37, + "polararea": 83.83, + "xlogp": 2.93, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CCC(=O)O.CCCC=O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O6", + "mw": 224.25, + "polararea": 111.9, + "xlogp": 0.78, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "CCC1(CC)CCNCC1.O=CCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 103.7, + "xlogp": 1.93, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "CCCC(=O)CC.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CC.CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O4", + "mw": 176.21, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCn1cc(CCC(=O)O)nn1.O=CCOCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 161.07, + "xlogp": -0.77, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CCC(=O)O.CCC1=CC(OCCOCC(=O)O)CC=C1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O6", + "mw": 300.35, + "polararea": 93.06, + "xlogp": 2.25, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.CC=O.NCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO5", + "mw": 235.28, + "polararea": 117.69, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O.CCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO4", + "mw": 193.24, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CC.CCOCCNC(=O)CCC(=O)O.CCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H33NO8", + "mw": 367.44, + "polararea": 131.39, + "xlogp": 1.15, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CCOCCO.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO6", + "mw": 199.2, + "polararea": 139.06, + "xlogp": -0.42, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CC.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "NCCN.NCO.O=CCCNCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26N4O6", + "mw": 298.34, + "polararea": 201.99, + "xlogp": -2.86, + "heavycnt": 20, + "hbonddonor": 7, + "hbondacc": 8, + "rotbonds": 7 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCCCCC(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.55, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CCC.CCOCCOCC.O=C(O)COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28O7", + "mw": 296.36, + "polararea": 102.29, + "xlogp": 1.65, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CCO.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCCCC(=O)O.CCCCC(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H27NO4", + "mw": 237.34, + "polararea": 109.6, + "xlogp": 3.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.CCC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "C#CCOCC(OCC(OCCOCC)C(=O)O)C(=O)O.CC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O8", + "mw": 334.37, + "polararea": 111.52, + "xlogp": 0.64, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C1COCCO1.O=C(O)NCCOCCOCCOCCNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O9", + "mw": 368.38, + "polararea": 144.81, + "xlogp": -0.4, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "NCC(CCCCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 109.85, + "xlogp": 0.31, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "N.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 126.67, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "CC(N)=O.CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 117.69, + "xlogp": 0.84, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "CCC(=O)O.O=C(O)CN1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 89.87, + "xlogp": -0.54, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC=O.CCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O5", + "mw": 178.18, + "polararea": 91.67, + "xlogp": 0.78, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CC(=O)O.CCCCCCCC(=O)O.CCCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31NO4", + "mw": 277.4, + "polararea": 100.62, + "xlogp": 3.27, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "CC.CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CCC(CC=O)n1cc(CCC(=O)O)nn1.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O5", + "mw": 271.27, + "polararea": 122.38, + "xlogp": 0.54, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22O4", + "mw": 170.25, + "polararea": 74.6, + "xlogp": 2.34, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 1.13, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)C1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CCCC(=O)NCC(C(=O)O)C(=O)O.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 129.72, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "C.CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O6", + "mw": 170.16, + "polararea": 126.33, + "xlogp": -1.03, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.COCCOCCOC.O.O=C(O)N1CCN(C(=O)O)CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30N2O8", + "mw": 342.39, + "polararea": 140.27, + "xlogp": 0.07, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.C.CC(=O)O.Cc1cc(O)c(C(=O)O)cc1C", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 94.83, + "xlogp": 3.07, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CC(=O)O.CCN(CCCC(=O)O)C(=O)CCC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 111.98, + "xlogp": 0.77, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC.N.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 109.6, + "xlogp": 0.73, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "CCCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O4", + "mw": 204.27, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O4", + "mw": 154.21, + "polararea": 74.6, + "xlogp": 1.7, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "NCCC(=C(CC(=O)O)C(=O)O)C1COCCOCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO7", + "mw": 303.31, + "polararea": 128.31, + "xlogp": -0.38, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CC.O=CCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O5", + "mw": 206.24, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.NCC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO5", + "mw": 179.17, + "polararea": 117.69, + "xlogp": -0.67, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "CCCC.O=CCCCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26O5", + "mw": 262.35, + "polararea": 91.67, + "xlogp": 3.12, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CC(=O)O.CCOCCOCCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O7", + "mw": 266.29, + "polararea": 102.29, + "xlogp": 0.62, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CCC(CC(=O)O)C(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 109.6, + "xlogp": 0.73, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.CC.COCC(=O)O.NC(=O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO6", + "mw": 239.27, + "polararea": 126.92, + "xlogp": 0.33, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CCCN.O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18N2O5", + "mw": 210.23, + "polararea": 132.88, + "xlogp": -0.7, + "heavycnt": 14, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)C#CN1CCN(CC2OCC2OCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H18N2O6", + "mw": 298.3, + "polararea": 99.54, + "xlogp": -1.48, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.CCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "CCOCCC(=O)O.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO5", + "mw": 193.2, + "polararea": 109.85, + "xlogp": -0.47, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "NCCOCCNC(C(=O)O)C1(CC(=O)O)CCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25N3O5", + "mw": 303.36, + "polararea": 133.91, + "xlogp": -1.15, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "O=C(O)CCC(=O)O.c1nn2cc1CCCCCC2", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20N2O4", + "mw": 268.31, + "polararea": 92.42, + "xlogp": 1.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.O=C(O)C#CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.58, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C.CCNCC.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26N2O4", + "mw": 238.33, + "polararea": 112.65, + "xlogp": 0.76, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CCCNCC(=O)O.CCN(C)N=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21N3O4", + "mw": 247.29, + "polararea": 102.23, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO6", + "mw": 209.2, + "polararea": 123.93, + "xlogp": -1.44, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CC.CC1CO1.NC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 144.65, + "xlogp": -0.07, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_225619_summary.csv b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_225619_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..88f4f9d442f9189644bc87452312c0d109c70b47 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_225619_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,CC(C(=O)O)C(=O)O.CCCCC.CCCCOCCOCCOC,366.5,3.45,102.29,2,13 +2,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +3,0,C.CC.CCOCC.O=C(O)C(=CO)C(=O)O,252.31,2.3,104.06,3,4 +4,0,CC(=O)O.CC=O.CCC.NCC(=O)O,223.27,0.74,117.69,3,1 +5,0,,0.0,0.0,0.0,0,0 +6,0,CC(=O)O.CCC=O.CCOCCCCC(C)C(=O)O,292.37,2.6,100.9,2,8 +7,0,CC.CCNC(=O)O.O=CO,165.19,1.0,86.63,3,1 +8,0,COCCOCCOC.O=C(O)OCCOCCOCCO.O=CO,374.38,-0.3,150.21,3,14 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,0,,0.0,0.0,0.0,0,0 +11,1,CC(CC(=O)O)C(C)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CCCCOCC.O=C(O)CCCNC(=O)O,249.31,1.94,95.86,3,8 +13,0,CCCCCC.O=CO.O=CO,178.23,1.99,74.6,2,3 +14,0,CCC(=O)O.CCC(=O)O,148.16,0.96,74.6,2,2 +15,0,CCC(=O)O.CCNC(=O)COCCOCC(=O)O,279.29,-0.28,122.16,3,9 +16,0,CCC(=O)NCC(=O)O.CCCCC(=O)O,233.26,0.86,103.7,3,6 +17,0,,0.0,0.0,0.0,0,0 +18,0,CC.CC(=O)O.CCCCCC.O=C(O)CCO,266.38,3.16,94.83,3,5 +19,0,CCCNC(=O)O.O=CO,149.15,0.36,86.63,3,2 +20,0,CC.CCCC(=O)NCC.O.O=CO.O=CO,255.31,0.53,135.2,3,3 +21,0,CCn1cc(C=O)nn1.NCC(=O)O.O=CO,246.22,-1.16,148.4,3,3 +22,0,CC.CC.O.O=CO.O=CO,170.2,0.63,106.1,2,0 +23,0,CC(=O)O.CC(=O)O.COCCOCCCN,253.29,0.18,119.08,3,6 +24,1,O=C(O)CCCCCCCOCCC(=O)O,232.28,1.9,83.83,2,11 +25,0,,0.0,0.0,0.0,0,0 +26,0,C1CCNCC1.CCCN.O=C(O)CCC(=O)O,262.35,1.05,112.65,4,4 +27,0,CCn1nnc(CO)c1C(=O)O.COCC(=O)O,261.23,-0.79,134.77,3,5 +28,1,CCOCCOCCOCC(C(=O)O)C(CC)C(=O)O,292.33,0.87,102.29,2,13 +29,1,CC(=O)NCCC(C(=O)O)C(=O)O,189.17,-0.7,103.7,3,5 +30,0,CC=O.CCCC(=O)O.O=CO,178.18,0.78,91.67,2,2 +31,0,C.Cc1cn(C)nn1.O=CO.O=CO,205.21,0.16,105.31,2,0 +32,0,CC.CC(=O)O.CC(=O)O,150.17,1.21,74.6,2,0 +33,0,C=CC.NC(O)C(C(=O)O)C(=O)O,191.18,-0.76,120.85,4,3 +34,0,C#CCCCCCCCC(=O)O.CCOCCC(=O)O,286.37,2.93,83.83,2,11 +35,0,CCC(=O)O.CCCC=O.CO.O=CO,224.25,0.78,111.9,3,3 +36,0,CCC1(CC)CCNCC1.O=CCCC(=O)O.O=CO,289.37,1.93,103.7,3,5 +37,0,CCCC(=O)CC.O=C(O)CCC(=O)O,218.25,1.7,91.67,2,6 +38,0,CC.CC(C(=O)O)C(C)C(=O)O,176.21,1.45,74.6,2,3 +39,0,CCn1cc(CCC(=O)O)nn1.O=CCOCCOCCO.O=CO,363.37,-0.77,161.07,3,11 +40,0,CCC(=O)O.CCC1=CC(OCCOCC(=O)O)CC=C1,300.35,2.25,93.06,2,8 +41,0,CC(=O)O.CC=O.NCCCCCC(=O)O,235.28,0.89,117.69,3,5 +42,0,CCC(=O)O.CCC(=O)O.CCN,193.24,0.93,100.62,3,2 +43,0,CC.CCOCCNC(=O)CCC(=O)O.CCOCCOCC(=O)O,367.44,1.15,131.39,3,13 +44,0,CCOCCO.N.O=CO.O=CO,199.2,-0.42,139.06,4,3 +45,0,CC.CCC(C(=O)O)C(=O)O,162.18,1.21,74.6,2,3 +46,0,NCCN.NCO.O=CCCNCCC(=O)O.O=CO,298.34,-2.86,201.99,7,7 +47,1,CCCCCC(C)C(CCCCC(=O)O)C(=O)O,258.36,3.55,74.6,2,11 +48,0,CCN.O=C(O)CC(=O)O,149.15,-0.49,100.62,3,2 +49,0,CCC.CCOCCOCC.O=C(O)COCC(=O)O,296.36,1.65,102.29,2,9 +50,0,CCO.O=C(O)CC(=O)O,150.13,-0.46,94.83,3,2 +51,0,C.CCCCC(=O)O.CCCCC(=O)O.N,237.34,3.32,109.6,3,6 +52,0,CC(=O)O.CC(=O)O.CCC,164.2,1.6,74.6,2,0 +53,0,C.CCC(=O)O.CCCC(=O)O,178.23,1.99,74.6,2,3 +54,0,,0.0,0.0,0.0,0,0 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,0,C#CCOCC(OCC(OCCOCC)C(=O)O)C(=O)O.CC,334.37,0.64,111.52,2,13 +57,0,C1COCCO1.O=C(O)NCCOCCOCCOCCNC(=O)O,368.38,-0.4,144.81,4,12 +58,1,NCC(CCCCCOCC(=O)O)C(=O)O,233.26,0.31,109.85,3,10 +59,0,N.O=CCC(=O)O.O=CO,151.12,-0.48,126.67,3,2 +60,0,CC(N)=O.CCC(=O)O.CCCC(=O)O,221.25,0.84,117.69,3,3 +61,0,,0.0,0.0,0.0,0,0 +62,0,CCC(=O)O.O=C(O)CN1CCNCC1,218.25,-0.54,89.87,3,3 +63,0,CC=O.CCCC(=O)O.O=CO,178.18,0.78,91.67,2,2 +64,0,CC(=O)O.CCCCCCCC(=O)O.CCCCN,277.4,3.27,100.62,3,8 +65,0,CC.CC(=O)O.CC(=O)O,150.17,1.21,74.6,2,0 +66,0,CCC(CC=O)n1cc(CCC(=O)O)nn1.O=CO,271.27,0.54,122.38,2,7 +67,0,C.C.C.CC.O=CO.O=CO,170.25,2.34,74.6,2,0 +68,0,CC.CC(=CC(=O)O)C(=O)O,160.17,1.13,74.6,2,2 +69,1,O=C(O)C1CCC1C(=O)O,144.13,0.18,74.6,2,2 +70,0,CCCC(=O)NCC(C(=O)O)C(=O)O.CN,234.25,-0.74,129.72,4,6 +71,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +72,0,,0.0,0.0,0.0,0,0 +73,0,C.CC(=O)O.O.O=C(O)CO,170.16,-1.03,126.33,3,1 +74,0,C.COCCOCCOC.O.O=C(O)N1CCN(C(=O)O)CC1,342.39,0.07,140.27,2,6 +75,0,C.C.CC(=O)O.Cc1cc(O)c(C(=O)O)cc1C,258.31,3.07,94.83,3,1 +76,0,CC(=O)O.CCN(CCCC(=O)O)C(=O)CCC=O,275.3,0.77,111.98,2,8 +77,0,CC.N.O=C(O)CC(=O)O,151.16,0.73,109.6,3,2 +78,0,CCCC(=O)O.CCCCCC(=O)O,204.27,2.52,74.6,2,6 +79,0,C.C.CC.O=CO.O=CO,154.21,1.7,74.6,2,0 +80,1,NCCC(=C(CC(=O)O)C(=O)O)C1COCCOCCO1,303.31,-0.38,128.31,3,6 +81,0,CC.O=CCCCCC(=O)O.O=CO,206.24,1.56,91.67,2,5 +82,0,CC(=O)O.CC(=O)O.NCC=O,179.17,-0.67,117.69,3,1 +83,0,CCCC.O=CCCCCCCC(=O)O.O=CO,262.35,3.12,91.67,2,8 +84,0,CC(=O)O.CCOCCOCCOCCC(=O)O,266.29,0.62,102.29,2,10 +85,0,CCC(CC(=O)O)C(=O)O.N,163.17,0.73,109.6,3,4 +86,0,C.CC.COCC(=O)O.NC(=O)CC(=O)O,239.27,0.33,126.92,3,4 +87,0,CCCN.O=C(O)NCCO.O=CO,210.23,-0.7,132.88,5,3 +88,1,O=C(O)C#CN1CCN(CC2OCC2OCC(=O)O)CC1,298.3,-1.48,99.54,2,5 +89,0,C.CCN.O=C(O)CC(=O)O,165.19,0.15,100.62,3,2 +90,0,CCOCCC(=O)O.NCC(=O)O,193.2,-0.47,109.85,3,5 +91,1,NCCOCCNC(C(=O)O)C1(CC(=O)O)CCNCC1,303.36,-1.15,133.91,5,10 +92,0,O=C(O)CCC(=O)O.c1nn2cc1CCCCCC2,268.31,1.94,92.42,2,3 +93,0,C.O=C(O)C#CCCC(=O)O,158.15,0.58,74.6,2,2 +94,0,C.CCNCC.CN.O=C(O)CCC(=O)O,238.33,0.76,112.65,4,5 +95,0,CCCNCC(=O)O.CCN(C)N=CC(=O)O,247.29,0.08,102.23,3,7 +96,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +97,0,CC(=O)O.O=CCNCCO.O=CO,209.2,-1.44,123.93,4,4 +98,0,C.C.CC(CC(=O)O)C(=O)O,164.2,1.45,74.6,2,3 +99,0,CC.CC1CO1.NC(=O)O.O.O=CO,213.23,-0.07,144.65,3,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_230445_final.json b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_230445_final.json new file mode 100644 index 0000000000000000000000000000000000000000..bdb197734a967c40bc8449e29403cbfcf93fcd06 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_230445_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "CCOCC1OCC12OCC2N1CCN(O)C(C)(CCN)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H29N3O4", + "mw": 315.41, + "polararea": 80.42, + "xlogp": -0.33, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "C.COC(CCOCCO)C1OCC1OC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O5", + "mw": 236.31, + "polararea": 57.15, + "xlogp": 0.45, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CCCC(=O)N(O)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO2", + "mw": 147.22, + "polararea": 40.54, + "xlogp": 1.66, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "C.CC=NC1NC(=O)C1C=CC=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C10H16N2O2", + "mw": 196.25, + "polararea": 61.69, + "xlogp": 1.41, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "NCC1OCOCCOCONCOCCOC2=CC21", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C12H22N2O6", + "mw": 290.32, + "polararea": 93.43, + "xlogp": -0.68, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 1 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.C=C1CC(CC)CN1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N", + "mw": 141.26, + "polararea": 3.24, + "xlogp": 2.5, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.C1CCNCCNC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22N2", + "mw": 146.28, + "polararea": 24.06, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "CC1CC2C(C)C12CN(C)N=[N+](C)[O-]", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C10H19N3O", + "mw": 197.28, + "polararea": 41.67, + "xlogp": 1.72, + "heavycnt": 14, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "C.C=CC(CN)CC(N)C=N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C8H19N3", + "mw": 157.26, + "polararea": 75.89, + "xlogp": 0.75, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C=C1C(CCCCCCC)c2ccc(cc2)CN1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H27N", + "mw": 257.42, + "polararea": 3.24, + "xlogp": 5.09, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 6 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "OCC1CCCNCCC12C=CC=CC2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO", + "mw": 207.32, + "polararea": 32.26, + "xlogp": 1.87, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.C.C.CC=O.O=CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O3", + "mw": 152.23, + "polararea": 54.37, + "xlogp": 1.29, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CC(C)CC1C(O)N1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO", + "mw": 145.25, + "polararea": 23.24, + "xlogp": 1.3, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.C=CCC(C)CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24O", + "mw": 148.29, + "polararea": 20.23, + "xlogp": 3.1, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.C.CCCCCCCCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H29NO", + "mw": 179.35, + "polararea": 57.52, + "xlogp": 2.75, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCC(=N)CONC=C(C)CO.N=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17N3O3", + "mw": 203.24, + "polararea": 106.26, + "xlogp": 1.17, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.C.CN(C)C1C[N+]1([O-])C=O.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C8H22N2O3", + "mw": 194.27, + "polararea": 63.6, + "xlogp": 0.24, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CCC12CCN(C=COCCC(C)C1)CC2.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H28N2O", + "mw": 240.39, + "polararea": 47.47, + "xlogp": 3.56, + "heavycnt": 17, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.C=CN1CC(C2CC2CC)C1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N", + "mw": 181.32, + "polararea": 3.24, + "xlogp": 3.13, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCNC1CCC1CCN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18N2", + "mw": 142.25, + "polararea": 38.05, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "N.N=C(CNCC(O)ON)NCC=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17N5O3", + "mw": 207.23, + "polararea": 155.46, + "xlogp": -2.29, + "heavycnt": 14, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CCCC(CCOC)OC.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO2", + "mw": 177.29, + "polararea": 44.48, + "xlogp": 1.41, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "C.CCCC1C(C)C2=C(OCNC=O)C(=O)N21", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O3", + "mw": 240.3, + "polararea": 58.64, + "xlogp": 1.21, + "heavycnt": 17, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "C.C.CNCC(C)OCCCCN1CNC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H31N3O", + "mw": 233.4, + "polararea": 36.53, + "xlogp": 1.48, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.C.CCC[N+]([O-])(CCO)OCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25NO3", + "mw": 195.3, + "polararea": 52.52, + "xlogp": 1.93, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "C.CCC(CCCCN)C(C)=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO", + "mw": 173.3, + "polararea": 43.09, + "xlogp": 2.37, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CCC(CN(C)C1CCCCC1)=S(=O)(CC)C(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H33NOS", + "mw": 287.51, + "polararea": 20.31, + "xlogp": 3.55, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CCCC.COC.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18O3", + "mw": 150.22, + "polararea": 46.53, + "xlogp": 1.77, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCCCC(C)(CC)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O", + "mw": 144.26, + "polararea": 9.23, + "xlogp": 2.99, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 5 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "C.CN(C)C(CCCN1CCOCC1)C1CCCCCN1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H39N3O", + "mw": 313.53, + "polararea": 18.95, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C.COC(O)C(C)CCC=CC(N)=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO3", + "mw": 203.28, + "polararea": 72.55, + "xlogp": 1.05, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "C.CCCCN(C)CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23N", + "mw": 145.29, + "polararea": 3.24, + "xlogp": 2.76, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C=C(C)N(C)CC(CC)C(=CCCCCC)CO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO", + "mw": 253.43, + "polararea": 23.47, + "xlogp": 3.98, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CC.CC.CCN.N.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H29N3", + "mw": 155.33, + "polararea": 96.02, + "xlogp": 2.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C=NOCC1(OCC)CC1OCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H20N2O3", + "mw": 204.27, + "polararea": 66.07, + "xlogp": 0.74, + "heavycnt": 14, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CC.CC(C)C=O.CC=O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O3", + "mw": 164.25, + "polararea": 65.64, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CCOC(CC)CCC1=C(OC)CO1.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O4", + "mw": 232.32, + "polararea": 47.92, + "xlogp": 2.08, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CCN(N)CC(COC)CC(C)=O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20N2O2", + "mw": 188.27, + "polararea": 55.56, + "xlogp": 0.42, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCNC(COC)OC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H21NO3", + "mw": 167.25, + "polararea": 61.99, + "xlogp": 0.03, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C.CCC(CC)C(C)C(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H26", + "mw": 158.33, + "polararea": 0.0, + "xlogp": 4.35, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC(C)C.CCOC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO2", + "mw": 153.27, + "polararea": 75.73, + "xlogp": 1.65, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CC1CC(N)C(C(C)C2CC2)N(C)CCN(C)CCCC(=O)N1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H36N4O", + "mw": 324.51, + "polararea": 61.6, + "xlogp": 1.28, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "C.C.C=CCC1CCN(CC)CCC1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31N", + "mw": 213.41, + "polararea": 3.24, + "xlogp": 4.2, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C=C.N=c1ccn(CCCOCCO)[nH]1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N3O2", + "mw": 213.28, + "polararea": 74.03, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "C.COCCC(OCC1C#CCO1)c1nccn1CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H22N2O4", + "mw": 282.34, + "polararea": 65.74, + "xlogp": 0.97, + "heavycnt": 20, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.C.CCC(OOC)N1CC1CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N2O2", + "mw": 192.3, + "polararea": 47.49, + "xlogp": 1.22, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.CCCC(O)CN1CC1CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO", + "mw": 173.3, + "polararea": 23.24, + "xlogp": 1.88, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "C.C.C.C.CCNC(C)=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO", + "mw": 151.29, + "polararea": 29.1, + "xlogp": 2.69, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.C=CC(=O)NNCC.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17N3O", + "mw": 147.22, + "polararea": 76.13, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCCCCC(C)N(COCC)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO2", + "mw": 217.35, + "polararea": 21.7, + "xlogp": 3.2, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CCN(CC)C1C=CC(C)(OC)CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO", + "mw": 197.32, + "polararea": 12.47, + "xlogp": 2.45, + "heavycnt": 14, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=CC1CCCN(CC(C)O)C1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO", + "mw": 185.31, + "polararea": 23.47, + "xlogp": 1.9, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "C.C.C.CC.CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30", + "mw": 150.35, + "polararea": 0.0, + "xlogp": 4.99, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CCCC(C)(C)C(N)O.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20N2O", + "mw": 148.25, + "polararea": 81.25, + "xlogp": 1.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CCCCCCCCCC(N)Nc1ccc(O)cc1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O", + "mw": 264.41, + "polararea": 58.28, + "xlogp": 4.23, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.C=C(CC)NCCC.C=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO", + "mw": 159.27, + "polararea": 29.1, + "xlogp": 2.36, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C=C(C)C(C)(CCC)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O", + "mw": 142.24, + "polararea": 9.23, + "xlogp": 2.77, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C=C(C)CC(C)C(CC)=NN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2", + "mw": 154.26, + "polararea": 38.38, + "xlogp": 2.31, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CCOCC1CNC(C(C)c2ccccc2)C1(CC)CC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H31NO", + "mw": 289.46, + "polararea": 21.26, + "xlogp": 4.22, + "heavycnt": 21, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 7 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_230445_summary.csv b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_230445_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..71232ea3cc7b851e3ef3e93fc54333f17fb6546a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_230445_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,CCOCC1OCC12OCC2N1CCN(O)C(C)(CCN)C1,315.41,-0.33,80.42,2,6 +1,0,C.COC(CCOCCO)C1OCC1OC,236.31,0.45,57.15,1,8 +2,0,C.CCCC(=O)N(O)CC,147.22,1.66,40.54,1,3 +3,0,C.CC=NC1NC(=O)C1C=CC=CO,196.25,1.41,61.69,2,3 +4,0,NCC1OCOCCOCONCOCCOC2=CC21,290.32,-0.68,93.43,2,1 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,C.C=C1CC(CC)CN1C,141.26,2.5,3.24,0,1 +8,0,C.C.C1CCNCCNC1,146.28,1.23,24.06,2,0 +9,0,CC1CC2C(C)C12CN(C)N=[N+](C)[O-],197.28,1.72,41.67,0,3 +10,0,C.C=CC(CN)CC(N)C=N,157.26,0.75,75.89,3,5 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,C=C1C(CCCCCCC)c2ccc(cc2)CN1C,257.42,5.09,3.24,0,6 +14,0,OCC1CCCNCCC12C=CC=CC2,207.32,1.87,32.26,2,1 +15,0,,0.0,0.0,0.0,0,0 +16,0,C.C.C.CC=O.O=CCO,152.23,1.29,54.37,1,1 +17,0,C.CC(C)CC1C(O)N1C,145.25,1.3,23.24,1,2 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.C.C.C=CCC(C)CO,148.29,3.1,20.23,1,3 +21,0,C.C.CCCCCCCCN.O,179.35,2.75,57.52,1,6 +22,0,CCC(=N)CONC=C(C)CO.N=O,203.24,1.17,106.26,4,6 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,C.C.CN(C)C1C[N+]1([O-])C=O.CO,194.27,0.24,63.6,1,2 +26,0,,0.0,0.0,0.0,0,0 +27,0,CCC12CCN(C=COCCC(C)C1)CC2.N,240.39,3.56,47.47,1,1 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,C.C=CN1CC(C2CC2CC)C1C,181.32,3.13,3.24,0,3 +31,0,CCNC1CCC1CCN,142.25,0.72,38.05,2,4 +32,0,,0.0,0.0,0.0,0,0 +33,0,N.N=C(CNCC(O)ON)NCC=O,207.23,-2.29,155.46,6,7 +34,0,,0.0,0.0,0.0,0,0 +35,0,CCCC(CCOC)OC.CN,177.29,1.41,44.48,1,6 +36,0,C.CCCC1C(C)C2=C(OCNC=O)C(=O)N21,240.3,1.21,58.64,1,6 +37,0,C.C.CNCC(C)OCCCCN1CNC1,233.4,1.48,36.53,2,8 +38,0,C.C.CCC[N+]([O-])(CCO)OCC,195.3,1.93,52.52,1,6 +39,0,C.CCC(CCCCN)C(C)=O,173.3,2.37,43.09,1,6 +40,0,,0.0,0.0,0.0,0,0 +41,0,CCC(CN(C)C1CCCCC1)=S(=O)(CC)C(C)C,287.51,3.55,20.31,0,6 +42,0,CCCC.COC.O=CO,150.22,1.77,46.53,1,1 +43,0,CCCCC(C)(CC)OC,144.26,2.99,9.23,0,5 +44,0,C.CN(C)C(CCCN1CCOCC1)C1CCCCCN1C,313.53,2.54,18.95,0,6 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,C.COC(O)C(C)CCC=CC(N)=O,203.28,1.05,72.55,2,6 +48,0,,0.0,0.0,0.0,0,0 +49,0,C.CCCCN(C)CCC,145.29,2.76,3.24,0,5 +50,0,C=C(C)N(C)CC(CC)C(=CCCCCC)CO,253.43,3.98,23.47,1,10 +51,0,C.CC.CC.CCN.N.N,155.33,2.98,96.02,3,0 +52,0,C.C=NOCC1(OCC)CC1OCN,204.27,0.74,66.07,1,7 +53,0,CC.CC(C)C=O.CC=O.O,164.25,1.25,65.64,0,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,CCOC(CC)CCC1=C(OC)CO1.CO,232.32,2.08,47.92,1,7 +59,0,CCN(N)CC(COC)CC(C)=O,188.27,0.42,55.56,1,7 +60,0,C.CCNC(COC)OC.O,167.25,0.03,61.99,1,5 +61,0,,0.0,0.0,0.0,0,0 +62,0,C.CCC(CC)C(C)C(C)C,158.33,4.35,0.0,0,4 +63,0,CC(C)C.CCOC.N.O,153.27,1.65,75.73,1,1 +64,0,CC1CC(N)C(C(C)C2CC2)N(C)CCN(C)CCCC(=O)N1,324.51,1.28,61.6,2,2 +65,0,C.C.C=CCC1CCN(CC)CCC1C,213.41,4.2,3.24,0,3 +66,0,,0.0,0.0,0.0,0,0 +67,0,C=C.N=c1ccn(CCCOCCO)[nH]1,213.28,0.5,74.03,3,6 +68,0,C.COCCC(OCC1C#CCO1)c1nccn1CO,282.34,0.97,65.74,1,8 +69,0,C.C.CCC(OOC)N1CC1CN,192.3,1.22,47.49,1,5 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,C.CCCC(O)CN1CC1CC,173.3,1.88,23.24,1,5 +73,0,,0.0,0.0,0.0,0,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,C.C.C.C.CCNC(C)=O,151.29,2.69,29.1,1,1 +77,0,C.C=CC(=O)NNCC.N,147.22,0.61,76.13,3,3 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,CCCCCCC(C)N(COCC)OC,217.35,3.2,21.7,0,10 +81,0,,0.0,0.0,0.0,0,0 +82,0,CCN(CC)C1C=CC(C)(OC)CC1,197.32,2.45,12.47,0,4 +83,0,,0.0,0.0,0.0,0,0 +84,0,C.C=CC1CCCN(CC(C)O)C1,185.31,1.9,23.47,1,3 +85,0,C.C.C.CC.CCC(C)C,150.35,4.99,0.0,0,1 +86,0,CCCC(C)(C)C(N)O.N,148.25,1.25,81.25,3,3 +87,0,CCCCCCCCCC(N)Nc1ccc(O)cc1,264.41,4.23,58.28,3,10 +88,0,,0.0,0.0,0.0,0,0 +89,0,C.C=C(CC)NCCC.C=O,159.27,2.36,29.1,1,4 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,C=C(C)C(C)(CCC)OC,142.24,2.77,9.23,0,4 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,C=C(C)CC(C)C(CC)=NN,154.26,2.31,38.38,1,4 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,CCOCC1CNC(C(C)c2ccccc2)C1(CC)CC,289.46,4.22,21.26,1,7 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_230446_final.json b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_230446_final.json new file mode 100644 index 0000000000000000000000000000000000000000..ca7b073ff2d56b6853107d8300c06fead8cc0715 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_230446_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C=C1C=CC1=COCCCN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO", + "mw": 151.21, + "polararea": 35.25, + "xlogp": 1.36, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CCC1CCCC(C)OCC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O", + "mw": 156.27, + "polararea": 9.23, + "xlogp": 2.99, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCCC(NCC)C(O)N(C)C.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N2O2", + "mw": 192.3, + "polararea": 67.0, + "xlogp": -0.18, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CC(C)C1(C)CCC2C(=O)CCCc3cn2c1n3", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O", + "mw": 246.35, + "polararea": 34.89, + "xlogp": 3.04, + "heavycnt": 18, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCCCCCCCCCC12CC3=CC1=S(CC)C=C32.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C20H35NS", + "mw": 321.57, + "polararea": 35.0, + "xlogp": 6.76, + "heavycnt": 22, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 11 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "CCCCCC1COC1(CO)COC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O3", + "mw": 202.29, + "polararea": 38.69, + "xlogp": 1.59, + "heavycnt": 14, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "C=C=O.CCNCCC(=CC(C)O)CNCCN(N)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H32N4O2", + "mw": 300.45, + "polararea": 90.62, + "xlogp": 0.08, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CCCC(CO)(N(C)O)N(C)C(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H24N2O2", + "mw": 204.31, + "polararea": 46.94, + "xlogp": 1.14, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.N=C1NOC1CCC=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O2", + "mw": 144.17, + "polararea": 62.18, + "xlogp": 0.48, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.COC(N)C(C)C(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 35.25, + "xlogp": 1.85, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCN(CCO)COO.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 73.16, + "xlogp": -0.64, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "C.CCNCC(CC)OCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO", + "mw": 161.29, + "polararea": 21.26, + "xlogp": 2.05, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.COCCNCCCC1NNc2ccc(cc2N)O1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N4O2", + "mw": 282.39, + "polararea": 80.57, + "xlogp": 1.56, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.C.C=C=O.C=CCOO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O3", + "mw": 148.2, + "polararea": 46.53, + "xlogp": 1.94, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC(C)CC(C)(C)CN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 57.52, + "xlogp": 1.19, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "CCCOC(C)=COCC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O2", + "mw": 144.21, + "polararea": 18.46, + "xlogp": 2.31, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C.C=CCC(C)C(C)C.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22O", + "mw": 146.27, + "polararea": 31.5, + "xlogp": 2.67, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.C.C.C.C.CC=CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30", + "mw": 150.35, + "polararea": 0.0, + "xlogp": 5.15, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "C.CCON=CC(C)=CCOC1CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO2", + "mw": 199.29, + "polararea": 30.82, + "xlogp": 2.77, + "heavycnt": 14, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CCCNN=CNC1(COC)CCC1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23N3O", + "mw": 213.32, + "polararea": 45.65, + "xlogp": 1.33, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.C.C.C=C.CCCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H26O", + "mw": 150.31, + "polararea": 9.23, + "xlogp": 3.75, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "COC(C=O)OCCC1CCCCN1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO3", + "mw": 215.29, + "polararea": 38.77, + "xlogp": 1.05, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "C=CC(C)C(C=C1N=C=CCCO1)=CC=O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H15NO2", + "mw": 217.27, + "polararea": 38.66, + "xlogp": 2.42, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C.C=C1COC(C#CN)(C(O)CC(C)O)O1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 84.94, + "xlogp": -0.07, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCCN1CCOCCCCCCN(C)CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H34N2O", + "mw": 258.45, + "polararea": 15.71, + "xlogp": 2.86, + "heavycnt": 18, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "C.CC(OC(F)C(F)F)C(C)(C)CCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21F3O2", + "mw": 230.27, + "polararea": 29.46, + "xlogp": 3.0, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CCC(C)C(C)(N)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO", + "mw": 159.27, + "polararea": 35.25, + "xlogp": 1.78, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.C.CCC(C)O.O.O=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O4", + "mw": 156.22, + "polararea": 85.87, + "xlogp": 1.29, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C.C.CCN(C)CC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25N", + "mw": 147.31, + "polararea": 3.24, + "xlogp": 2.87, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CCCC(C)(CC)CC.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23N", + "mw": 145.29, + "polararea": 35.0, + "xlogp": 3.77, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.C.NC1CCC2(CO2)C1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO", + "mw": 145.25, + "polararea": 38.55, + "xlogp": 1.54, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CNC1CC1(C)C12CCN1C(C(C)O)COC2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H24N2O2", + "mw": 240.35, + "polararea": 44.73, + "xlogp": 0.21, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C=C(NC)C(CC)=C(OC)C(=C)OO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO3", + "mw": 199.25, + "polararea": 50.72, + "xlogp": 2.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C=C(NCOC)C(C)CCO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO2", + "mw": 159.23, + "polararea": 41.49, + "xlogp": 0.71, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C.C=C1C=NCON(CCOC)C(OC)=N1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N3O3", + "mw": 229.28, + "polararea": 55.65, + "xlogp": 1.06, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CCOC(N)(C(O)CC)C(C)C(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25NO2", + "mw": 203.33, + "polararea": 55.48, + "xlogp": 1.74, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CCC(N)=C1C(CCO)NN1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17N3O", + "mw": 171.24, + "polararea": 61.52, + "xlogp": -0.23, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "CC1CCC2C#CCN3CC(N4CCCC4)OC4(CN(CCC14)C2)C3", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C21H33N3O", + "mw": 343.52, + "polararea": 18.95, + "xlogp": 1.86, + "heavycnt": 25, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CCCCC(=O)NC(C)C1CCCCC2CC21CO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO2", + "mw": 267.41, + "polararea": 49.33, + "xlogp": 2.87, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC(O)C(C)C(C)CCCN(C)CCO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO2", + "mw": 217.35, + "polararea": 43.7, + "xlogp": 1.34, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.CCCCC(OCCO)OC(C)CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30O3", + "mw": 234.38, + "polararea": 38.69, + "xlogp": 3.35, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CCC1(C)C(=O)C1O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O2", + "mw": 146.23, + "polararea": 37.3, + "xlogp": 1.62, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "NC1C=C(O)C1CCC1(O)CCCCC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO2", + "mw": 211.3, + "polararea": 66.48, + "xlogp": 1.86, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.COCCC1C=C(C)OC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O2", + "mw": 158.24, + "polararea": 18.46, + "xlogp": 2.21, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.C=NCC(O)C(C)CC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO2", + "mw": 163.26, + "polararea": 64.09, + "xlogp": 0.91, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CNC(N)CC(C)(CCN)NC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22N4", + "mw": 174.29, + "polararea": 76.1, + "xlogp": -0.79, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.C.CCNCC1CCC1OC1OOC1=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO4", + "mw": 233.31, + "polararea": 56.79, + "xlogp": 1.48, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "C.CNC(=O)C1(N(CCN)CCO)COC1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25N3O3", + "mw": 247.34, + "polararea": 87.82, + "xlogp": -1.22, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C=NCC(C(C)CCC)C1CCNC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28N2", + "mw": 212.38, + "polararea": 24.39, + "xlogp": 2.99, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CCCOCCOC1COC2CNCC[N+]([O-])(C(C)=O)C2COC1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32N2O6", + "mw": 360.45, + "polararea": 89.08, + "xlogp": 0.44, + "heavycnt": 25, + "hbonddonor": 1, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "C.CCOCC1(O)CC(C)OCN1C(CC)=NO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H26N2O4", + "mw": 262.35, + "polararea": 74.52, + "xlogp": 1.61, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CC.CCCCN(CC)CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N2", + "mw": 160.3, + "polararea": 29.26, + "xlogp": 2.05, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "COCC(O)=C(C)OC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 70.19, + "xlogp": 0.24, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "C.CCC1N(C(C)=O)CN2NCCC12CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25N3O", + "mw": 227.35, + "polararea": 35.58, + "xlogp": 1.58, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCCN(CC)C(C)N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22N2", + "mw": 146.28, + "polararea": 29.26, + "xlogp": 1.66, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.CCCC(ON)C(CC)CO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25NO3", + "mw": 195.3, + "polararea": 86.98, + "xlogp": 0.88, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "NCCC(O)N1CCC(CN2CCCC(=C3CNO3)C2)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N4O2", + "mw": 296.42, + "polararea": 73.99, + "xlogp": -0.14, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CCC(C)(C)C(=O)COC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O2", + "mw": 144.21, + "polararea": 26.3, + "xlogp": 1.64, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CC(C)CNC(C)N(O)C(O)CCN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23N3O2", + "mw": 205.3, + "polararea": 81.75, + "xlogp": -0.06, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.C.CC=C(O)C=COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O2", + "mw": 146.23, + "polararea": 29.46, + "xlogp": 2.88, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_230446_summary.csv b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_230446_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..111f22c9a0b21418089390158786a3067e281f28 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_230446_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C=C1C=CC1=COCCCN,151.21,1.36,35.25,1,4 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,CCC1CCCC(C)OCC1,156.27,2.99,9.23,0,1 +6,0,CCCC(NCC)C(O)N(C)C.O,192.3,-0.18,67.0,2,6 +7,0,CC(C)C1(C)CCC2C(=O)CCCc3cn2c1n3,246.35,3.04,34.89,0,1 +8,0,CCCCCCCCCCCC12CC3=CC1=S(CC)C=C32.N,321.57,6.76,35.0,1,11 +9,0,,0.0,0.0,0.0,0,0 +10,0,CCCCCC1COC1(CO)COC,202.29,1.59,38.69,1,7 +11,0,C=C=O.CCNCCC(=CC(C)O)CNCCN(N)CC,300.45,0.08,90.62,4,11 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,CCCC(CO)(N(C)O)N(C)C(C)C,204.31,1.14,46.94,2,6 +15,0,C.N=C1NOC1CCC=O,144.17,0.48,62.18,2,3 +16,0,C.COC(N)C(C)C(C)C,147.26,1.85,35.25,1,3 +17,0,CCN(CCO)COO.CO,167.2,-0.64,73.16,3,5 +18,0,C.CCNCC(CC)OCC,161.29,2.05,21.26,1,6 +19,0,C.COCCNCCCC1NNc2ccc(cc2N)O1,282.39,1.56,80.57,4,7 +20,0,,0.0,0.0,0.0,0,0 +21,0,C.C.C=C=O.C=CCOO,148.2,1.94,46.53,1,2 +22,0,CC(C)CC(C)(C)CN.O,147.26,1.19,57.52,1,3 +23,0,CCCOC(C)=COCC,144.21,2.31,18.46,0,5 +24,0,C.C=CCC(C)C(C)C.O,146.27,2.67,31.5,0,3 +25,0,C.C.C.C.C.CC=CCC,150.35,5.15,0.0,0,1 +26,0,C.CCON=CC(C)=CCOC1CC1,199.29,2.77,30.82,0,6 +27,0,CCCNN=CNC1(COC)CCC1C,213.32,1.33,45.65,2,7 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,C.C.C.C=C.CCCOC,150.31,3.75,9.23,0,2 +31,0,COC(C=O)OCCC1CCCCN1C,215.29,1.05,38.77,0,6 +32,0,,0.0,0.0,0.0,0,0 +33,0,C=CC(C)C(C=C1N=C=CCCO1)=CC=O,217.27,2.42,38.66,0,4 +34,0,C.C=C1COC(C#CN)(C(O)CC(C)O)O1,229.28,-0.07,84.94,3,3 +35,0,,0.0,0.0,0.0,0,0 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,C.CCCN1CCOCCCCCCN(C)CC1,258.45,2.86,15.71,0,2 +44,0,C.CC(OC(F)C(F)F)C(C)(C)CCO,230.27,3.0,29.46,1,6 +45,0,CCC(C)C(C)(N)C(C)OC,159.27,1.78,35.25,1,4 +46,0,C.C.CCC(C)O.O.O=O,156.22,1.29,85.87,1,1 +47,0,C.C.CCN(C)CC(C)C,147.31,2.87,3.24,0,3 +48,0,,0.0,0.0,0.0,0,0 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,CCCC(C)(CC)CC.N,145.29,3.77,35.0,1,4 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,C.C.NC1CCC2(CO2)C1,145.25,1.54,38.55,1,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,CNC1CC1(C)C12CCN1C(C(C)O)COC2,240.35,0.21,44.73,2,3 +60,0,C=C(NC)C(CC)=C(OC)C(=C)OO,199.25,2.03,50.72,2,6 +61,0,C=C(NCOC)C(C)CCO,159.23,0.71,41.49,2,6 +62,0,C.C=C1C=NCON(CCOC)C(OC)=N1,229.28,1.06,55.65,0,3 +63,0,CCOC(N)(C(O)CC)C(C)C(C)C,203.33,1.74,55.48,2,6 +64,0,CCC(N)=C1C(CCO)NN1C,171.24,-0.23,61.52,3,3 +65,0,CC1CCC2C#CCN3CC(N4CCCC4)OC4(CN(CCC14)C2)C3,343.52,1.86,18.95,0,1 +66,0,,0.0,0.0,0.0,0,0 +67,0,CCCCC(=O)NC(C)C1CCCCC2CC21CO,267.41,2.87,49.33,2,6 +68,0,CC(O)C(C)C(C)CCCN(C)CCO,217.35,1.34,43.7,2,8 +69,0,C.CCCCC(OCCO)OC(C)CCC,234.38,3.35,38.69,1,10 +70,0,C.C.CCC1(C)C(=O)C1O,146.23,1.62,37.3,1,1 +71,0,NC1C=C(O)C1CCC1(O)CCCCC1,211.3,1.86,66.48,3,3 +72,0,C.COCCC1C=C(C)OC1,158.24,2.21,18.46,0,3 +73,0,,0.0,0.0,0.0,0,0 +74,0,C.C=NCC(O)C(C)CC.O,163.26,0.91,64.09,1,4 +75,0,,0.0,0.0,0.0,0,0 +76,0,CNC(N)CC(C)(CCN)NC,174.29,-0.79,76.1,4,6 +77,0,C.C.CCNCC1CCC1OC1OOC1=O,233.31,1.48,56.79,1,5 +78,0,C.CNC(=O)C1(N(CCN)CCO)COC1C,247.34,-1.22,87.82,3,6 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.C=NCC(C(C)CCC)C1CCNC1,212.38,2.99,24.39,1,6 +82,0,CCCOCCOC1COC2CNCC[N+]([O-])(C(C)=O)C2COC1C,360.45,0.44,89.08,1,6 +83,0,C.CCOCC1(O)CC(C)OCN1C(CC)=NO,262.35,1.61,74.52,2,4 +84,0,CC.CCCCN(CC)CN,160.3,2.05,29.26,1,5 +85,0,COCC(O)=C(C)OC.O,150.17,0.24,70.19,1,3 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,C.CCC1N(C(C)=O)CN2NCCC12CC,227.35,1.58,35.58,1,2 +91,0,C.CCCN(CC)C(C)N,146.28,1.66,29.26,1,4 +92,0,,0.0,0.0,0.0,0,0 +93,0,C.CCCC(ON)C(CC)CO.O,195.3,0.88,86.98,2,6 +94,0,NCCC(O)N1CCC(CN2CCCC(=C3CNO3)C2)C1,296.42,-0.14,73.99,3,5 +95,0,,0.0,0.0,0.0,0,0 +96,0,CCC(C)(C)C(=O)COC,144.21,1.64,26.3,0,4 +97,0,,0.0,0.0,0.0,0,0 +98,0,CC(C)CNC(C)N(O)C(O)CCN,205.3,-0.06,81.75,4,7 +99,0,C.C.CC=C(O)C=COC,146.23,2.88,29.46,1,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_231246_final.json b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_231246_final.json new file mode 100644 index 0000000000000000000000000000000000000000..95033a0b00da978591360e45da17f42d14c66481 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_231246_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CCCCCC.COO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O2", + "mw": 150.26, + "polararea": 29.46, + "xlogp": 3.33, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "COCCCCC(OC)C(CO)CNC(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO4", + "mw": 249.35, + "polararea": 70.95, + "xlogp": 0.35, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CCC(C(C)O)C(C)NC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO", + "mw": 161.29, + "polararea": 32.26, + "xlogp": 1.64, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCCCOCC(CCOC)(OCCOC)C(COCC)OC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H40O7", + "mw": 368.51, + "polararea": 86.88, + "xlogp": 1.86, + "heavycnt": 25, + "hbonddonor": 0, + "hbondacc": 6, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "COCCC(C)CC12CC3(C)CN1CCC32.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H28N2O", + "mw": 240.39, + "polararea": 47.47, + "xlogp": 2.7, + "heavycnt": 17, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.CCC(=O)C(CC)CCO.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO2", + "mw": 177.29, + "polararea": 72.3, + "xlogp": 2.17, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CNC1C2CCNC21OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O", + "mw": 142.2, + "polararea": 33.29, + "xlogp": -0.46, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.CC1CCC2CC23CC=CC2(CC2)N(O1)C(=O)C3", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H25NO2", + "mw": 263.38, + "polararea": 29.54, + "xlogp": 3.45, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "CCCOC(=O)CCC(O)C(C)(C)C(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26O3", + "mw": 230.35, + "polararea": 46.53, + "xlogp": 2.76, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCCCCCCN(C)CC.O=CC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H29NO2", + "mw": 231.38, + "polararea": 37.38, + "xlogp": 2.93, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.C=C1CCC23CC2(C)N13", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H15N", + "mw": 137.23, + "polararea": 3.01, + "xlogp": 2.15, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.CC=CC1(CC)C(CC)N1CCCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H33N", + "mw": 239.45, + "polararea": 3.01, + "xlogp": 4.88, + "heavycnt": 17, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 7 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.C.COC(N)CCCCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2O", + "mw": 164.29, + "polararea": 61.27, + "xlogp": 1.32, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.COCCC(OCCOCCO)C1COCCOCCOCCO1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H36O8", + "mw": 368.47, + "polararea": 84.84, + "xlogp": 0.5, + "heavycnt": 25, + "hbonddonor": 1, + "hbondacc": 8, + "rotbonds": 10 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "NCC1OCCCC1C(OCC=O)OOCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 97.08, + "xlogp": -0.57, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CC(O)C(C)OCN.N.N=C=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17N3O3", + "mw": 179.22, + "polararea": 131.4, + "xlogp": -0.25, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C=CC=C(N=C)NC(C)C(CC)NC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3", + "mw": 195.31, + "polararea": 36.42, + "xlogp": 1.69, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.C.CC(C)C(C)CCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25N", + "mw": 147.31, + "polararea": 26.02, + "xlogp": 2.9, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CCOC1CC2CCCCCC2C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O", + "mw": 182.31, + "polararea": 9.23, + "xlogp": 3.38, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "C=C(C(CO)CC(C)CCC=O)N(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO3", + "mw": 215.29, + "polararea": 60.77, + "xlogp": 1.43, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "C.CCOCCOCCCOC(CCN)CCOCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H35NO4", + "mw": 293.45, + "polararea": 62.94, + "xlogp": 2.23, + "heavycnt": 20, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "CCC.CCCCCOC=C=NOCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25NO2", + "mw": 215.34, + "polararea": 30.82, + "xlogp": 3.74, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.CCN(C)CC(CN)OO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O3", + "mw": 182.26, + "polararea": 90.22, + "xlogp": -0.43, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CC#CCCC1C2CN(CCNC(=O)CNCC)CC12C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H29N3O", + "mw": 291.44, + "polararea": 44.37, + "xlogp": 1.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CCCCC1(C)C(O)C1CN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO", + "mw": 157.26, + "polararea": 46.25, + "xlogp": 1.13, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "COCCOCCC(C)C1(O)CCCC(C)C1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O3", + "mw": 258.4, + "polararea": 38.69, + "xlogp": 2.86, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NNC(=CCCO)N=S", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13N3OS", + "mw": 163.25, + "polararea": 70.64, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CCCOCC(N)C(COCCCCCO)OCCC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H33NO4", + "mw": 291.43, + "polararea": 73.94, + "xlogp": 1.71, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C.C.C.CN=CNN.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H23N3O", + "mw": 153.27, + "polararea": 70.64, + "xlogp": 0.62, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.C.CO.COC1NCCCCCNC1N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H31N3O2", + "mw": 237.39, + "polararea": 79.54, + "xlogp": 0.49, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C.CCOC.COC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H27NO3", + "mw": 173.3, + "polararea": 84.96, + "xlogp": 1.52, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.CCOC(CO)C(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H28O2", + "mw": 180.33, + "polararea": 29.46, + "xlogp": 2.95, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.C=NC(=CC=CC)C(C)C1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2", + "mw": 222.38, + "polararea": 24.39, + "xlogp": 3.42, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C.C.C=C(CCC)NC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25N", + "mw": 147.31, + "polararea": 12.03, + "xlogp": 3.43, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.C.CCC1CC(NC)C1CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H27N", + "mw": 173.34, + "polararea": 12.03, + "xlogp": 3.3, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C.CCC1CCC2COCC3=C(CCCC31)CCO2", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H30O2", + "mw": 266.42, + "polararea": 18.46, + "xlogp": 4.34, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.CCC=C(C)CC(C)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24", + "mw": 156.31, + "polararea": 0.0, + "xlogp": 4.42, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 4 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.CCC(C)(C)C(C)(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H24", + "mw": 144.3, + "polararea": 0.0, + "xlogp": 4.1, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "C.CCCC(C)(CO)OC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O2", + "mw": 148.25, + "polararea": 29.46, + "xlogp": 1.82, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CC1=CC1OCC(C)(C)CO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O2", + "mw": 156.22, + "polararea": 29.46, + "xlogp": 1.35, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.CN(CCCCCCNC(=O)C=O)C(=O)C=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 83.55, + "xlogp": 0.16, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "C.C=C(OCC)C(=CC)OC(CC)C(=O)OCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O5", + "mw": 274.36, + "polararea": 64.99, + "xlogp": 2.41, + "heavycnt": 19, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "C.C.CCC(C)C(CCN)CCO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H31NO2", + "mw": 209.37, + "polararea": 77.75, + "xlogp": 1.83, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.CC(=O)CCCC(=O)NCCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22N2O3", + "mw": 206.29, + "polararea": 103.69, + "xlogp": -0.37, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CCC(OCCOC)=C(C)N", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO2", + "mw": 159.23, + "polararea": 44.48, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "CCCN1CCC(C)C2=C(N)C3C4CCN(C=C2)C31OC4", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H27N3O", + "mw": 289.42, + "polararea": 41.73, + "xlogp": 2.1, + "heavycnt": 21, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.CCC(O)N=NC(C)=CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C7H17N3O", + "mw": 159.23, + "polararea": 70.97, + "xlogp": 1.62, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "CN1CCC2=NOCC3=S4(C)=C(C=CC=C24)C(C3)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H20N2OS", + "mw": 276.4, + "polararea": 24.83, + "xlogp": 1.96, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "COC1=c2c(=O)c3cn4n(cc2cc3-4)CCC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H12N2O2", + "mw": 228.25, + "polararea": 36.16, + "xlogp": 0.94, + "heavycnt": 17, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C=CC(C)C(C)CC(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20", + "mw": 140.27, + "polararea": 0.0, + "xlogp": 3.49, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "C.C=C(C(C)OC)N(CC)C(=O)CS", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO2S", + "mw": 219.35, + "polararea": 29.54, + "xlogp": 1.95, + "heavycnt": 14, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.COC(C)C(O)C(O)CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO3", + "mw": 165.23, + "polararea": 75.71, + "xlogp": -0.66, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CNC(C)=CC1C(C)C1C1(O)CN1.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C10H20N2O2", + "mw": 200.28, + "polararea": 85.7, + "xlogp": -0.54, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_231246_summary.csv b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_231246_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..0b989163bfeb4b8c3ba6354dceb9a9bf023066d4 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_231246_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,C.CCCCCC.COO,150.26,3.33,29.46,1,3 +3,0,COCCCCC(OC)C(CO)CNC(C)O,249.35,0.35,70.95,3,11 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,C.CCC(C(C)O)C(C)NC,161.29,1.64,32.26,2,4 +8,0,CCCCCOCC(CCOC)(OCCOC)C(COCC)OC.O,368.51,1.86,86.88,0,18 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,COCCC(C)CC12CC3(C)CN1CCC32.N,240.39,2.7,47.47,1,5 +13,0,C.CCC(=O)C(CC)CCO.N,177.29,2.17,72.3,2,5 +14,0,CNC1C2CCNC21OC,142.2,-0.46,33.29,2,2 +15,0,C.CC1CCC2CC23CC=CC2(CC2)N(O1)C(=O)C3,263.38,3.45,29.54,0,0 +16,0,CCCOC(=O)CCC(O)C(C)(C)C(C)C,230.35,2.76,46.53,1,7 +17,0,C.CCCCCCCN(C)CC.O=CC=O,231.38,2.93,37.38,0,8 +18,0,,0.0,0.0,0.0,0,0 +19,0,C.C=C1CCC23CC2(C)N13,137.23,2.15,3.01,0,0 +20,0,C.CC=CC1(CC)C(CC)N1CCCC(C)C,239.45,4.88,3.01,0,7 +21,0,,0.0,0.0,0.0,0,0 +22,0,C.C.COC(N)CCCCN,164.29,1.32,61.27,2,5 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,C.COCCC(OCCOCCO)C1COCCOCCOCCO1,368.47,0.5,84.84,1,10 +26,1,NCC1OCCCC1C(OCC=O)OOCC=O,261.27,-0.57,97.08,1,9 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,CC(O)C(C)OCN.N.N=C=O,179.22,-0.25,131.4,4,3 +31,0,C=CC=C(N=C)NC(C)C(CC)NC,195.31,1.69,36.42,2,7 +32,0,C.C.CC(C)C(C)CCN,147.31,2.9,26.02,1,3 +33,0,CCOC1CC2CCCCCC2C1,182.31,3.38,9.23,0,2 +34,0,,0.0,0.0,0.0,0,0 +35,0,C=C(C(CO)CC(C)CCC=O)N(C)O,215.29,1.43,60.77,2,8 +36,0,C.CCOCCOCCCOC(CCN)CCOCC,293.45,2.23,62.94,1,15 +37,0,CCC.CCCCCOC=C=NOCC,215.34,3.74,30.82,0,7 +38,0,C.CCN(C)CC(CN)OO.O,182.26,-0.43,90.22,2,5 +39,0,,0.0,0.0,0.0,0,0 +40,0,CC#CCCC1C2CN(CCNC(=O)CNCC)CC12C,291.44,1.08,44.37,2,8 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,CCCCC1(C)C(O)C1CN,157.26,1.13,46.25,2,4 +46,0,,0.0,0.0,0.0,0,0 +47,0,COCCOCCC(C)C1(O)CCCC(C)C1C,258.4,2.86,38.69,1,7 +48,0,C.NNC(=CCCO)N=S,163.25,0.04,70.64,3,4 +49,0,CCCOCC(N)C(COCCCCCO)OCCC,291.43,1.71,73.94,2,15 +50,0,C.C.C.CN=CNN.CO,153.27,0.62,70.64,3,1 +51,0,C.C.CO.COC1NCCCCCNC1N,237.39,0.49,79.54,4,1 +52,0,C.C.CCOC.COC.N.O,173.3,1.52,84.96,1,1 +53,0,C.C.C.CCOC(CO)C(C)C,180.33,2.95,29.46,1,4 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,C.C=NC(=CC=CC)C(C)C1CCNCC1,222.38,3.42,24.39,1,4 +59,0,C.C.C.C=C(CCC)NC,147.31,3.43,12.03,1,3 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,C.C.CCC1CC(NC)C1CC,173.34,3.3,12.03,1,3 +64,0,C.CCC1CCC2COCC3=C(CCCC31)CCO2,266.42,4.34,18.46,0,1 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,C.CCC=C(C)CC(C)CC,156.31,4.42,0.0,0,4 +68,0,,0.0,0.0,0.0,0,0 +69,0,C.CCC(C)(C)C(C)(C)C,144.3,4.1,0.0,0,1 +70,0,,0.0,0.0,0.0,0,0 +71,0,C.CCCC(C)(CO)OC,148.25,1.82,29.46,1,4 +72,0,,0.0,0.0,0.0,0,0 +73,0,CC1=CC1OCC(C)(C)CO,156.22,1.35,29.46,1,4 +74,0,,0.0,0.0,0.0,0,0 +75,0,C.CN(CCCCCCNC(=O)C=O)C(=O)C=O,258.32,0.16,83.55,1,9 +76,0,C.C=C(OCC)C(=CC)OC(CC)C(=O)OCCO,274.36,2.41,64.99,1,9 +77,0,,0.0,0.0,0.0,0,0 +78,0,C.C.CCC(C)C(CCN)CCO.O,209.37,1.83,77.75,2,6 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.CC(=O)CCCC(=O)NCCN.O,206.29,-0.37,103.69,2,6 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,CCC(OCCOC)=C(C)N,159.23,1.25,44.48,1,5 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,CCCN1CCC(C)C2=C(N)C3C4CCN(C=C2)C31OC4,289.42,2.1,41.73,1,2 +89,0,C.CCC(O)N=NC(C)=CN,159.23,1.62,70.97,2,3 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,CN1CCC2=NOCC3=S4(C)=C(C=CC=C24)C(C3)C1,276.4,1.96,24.83,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,COC1=c2c(=O)c3cn4n(cc2cc3-4)CCC1,228.25,0.94,36.16,0,1 +96,0,C=CC(C)C(C)CC(C)C,140.27,3.49,0.0,0,4 +97,0,C.C=C(C(C)OC)N(CC)C(=O)CS,219.35,1.95,29.54,1,5 +98,0,C.COC(C)C(O)C(O)CN,165.23,-0.66,75.71,3,4 +99,0,CNC(C)=CC1C(C)C1C1(O)CN1.O,200.28,-0.54,85.7,3,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_232049_final.json b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_232049_final.json new file mode 100644 index 0000000000000000000000000000000000000000..c6e6d8b5ea8420a754b7beb276c5257d3921473e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_232049_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCOC(C(C)C)C1CCOC(C(C(=O)O)C(=O)O)C(C)=C1COC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H30O7", + "mw": 358.43, + "polararea": 102.29, + "xlogp": 2.2, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCC(C)OCCCC(C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.07, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)CCCNC(=O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": -0.93, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "O=CC(COC(=O)O)=C(COCCCO)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O9", + "mw": 292.24, + "polararea": 139.59, + "xlogp": -0.37, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.C.CN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H18N2O4", + "mw": 170.21, + "polararea": 126.64, + "xlogp": 0.17, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.C.C=COC(N)OCC(C)C.CC.O=C(O)OO.O=CO.OO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H39NO10", + "mw": 381.46, + "polararea": 189.0, + "xlogp": 3.87, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 9, + "rotbonds": 5 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "COC(=CCC(=O)O)OC1CCC(Cc2cn(CC(=O)O)nn2)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H23N3O6", + "mw": 353.38, + "polararea": 123.77, + "xlogp": 1.44, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "O=CCC(CCCO)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 111.9, + "xlogp": 0.67, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22O5", + "mw": 186.25, + "polararea": 106.1, + "xlogp": 1.27, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "C.C.C.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16O5", + "mw": 156.18, + "polararea": 94.83, + "xlogp": 1.83, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CC(C)C.CCC(=O)O.O.O=C(O)CCCN1CC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H29NO5", + "mw": 279.38, + "polararea": 109.11, + "xlogp": 1.49, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "O=C(O)CCC(=O)N(CC(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 94.91, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "Cc1cc(CC(=O)C(=O)O)cc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H10O5", + "mw": 222.2, + "polararea": 91.67, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "O=C(O)CCC1(CC(=O)O)CCCC(O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 94.83, + "xlogp": 2.03, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CC(C(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CCCCCCC(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C=CC.CCC(O)=C1C=CC1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 94.83, + "xlogp": 2.76, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(C)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCOC(CO)=C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 130.08, + "xlogp": -0.45, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C.C.CCCC#CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.63, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "O=C(O)CC(CCO)(C(=O)O)N1CCCOCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 107.3, + "xlogp": -0.61, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.C.C.C.CO.CO.NCN.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H34N2O7", + "mw": 282.38, + "polararea": 187.33, + "xlogp": 0.55, + "heavycnt": 18, + "hbonddonor": 7, + "hbondacc": 6, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CC(C)(CCO)C1(C(=O)O)CC(O)(CCCC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.25, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CO.CO.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O6", + "mw": 182.17, + "polararea": 115.06, + "xlogp": -0.85, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.C.C=NN.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2O4", + "mw": 212.29, + "polararea": 112.98, + "xlogp": 1.65, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O4", + "mw": 154.21, + "polararea": 74.6, + "xlogp": 1.7, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "COCC(O)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 104.06, + "xlogp": -0.69, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O4", + "mw": 284.36, + "polararea": 81.08, + "xlogp": 1.24, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C)(C)OC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCCCOC(=O)C1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO6", + "mw": 287.31, + "polararea": 104.14, + "xlogp": 0.72, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCC(CC(=O)O)NCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 86.63, + "xlogp": 1.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "NCc1cnn(CCOC(COCCOCCNC(=O)O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N4O7", + "mw": 360.37, + "polararea": 158.16, + "xlogp": -0.89, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CN(CCC(=C=C1CC1)CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H25NO4", + "mw": 295.38, + "polararea": 77.84, + "xlogp": 2.67, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.CCC(C)C(O)ON.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO7", + "mw": 243.26, + "polararea": 161.58, + "xlogp": -0.79, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "Cc1cc(C(=O)O)c(C(=O)O)n1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H9NO4", + "mw": 183.16, + "polararea": 79.53, + "xlogp": 0.73, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "NC(=CNCCCCC(=O)O)OCCC1(C(=O)O)OCCCNC=[SH]1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27N3O6S", + "mw": 377.46, + "polararea": 143.14, + "xlogp": 0.01, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "C.C.C.COC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H24O6", + "mw": 204.26, + "polararea": 115.33, + "xlogp": 0.75, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CC.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18O4", + "mw": 166.22, + "polararea": 74.6, + "xlogp": 1.84, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "N=C(CC(=O)O)N(CCCCCCCO)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O5", + "mw": 288.34, + "polararea": 121.92, + "xlogp": 1.16, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "NC(CCCCCCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 100.62, + "xlogp": 2.38, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CC1OC(C2(CCCC(=O)O)CC(CCC(=O)O)C2)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O6", + "mw": 286.32, + "polararea": 93.06, + "xlogp": 2.22, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C.C.C.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.CO.O.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H16O7", + "mw": 176.16, + "polararea": 157.83, + "xlogp": -2.0, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.C.O=C(O)O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O6", + "mw": 188.22, + "polararea": 115.06, + "xlogp": 2.99, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "CC(CC(=O)O)C(=O)O.O=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 108.74, + "xlogp": 0.25, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "CCN.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H14N2O4", + "mw": 154.17, + "polararea": 135.62, + "xlogp": -0.47, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "C.CCC.CCNOC.CCOC(N)(O)C(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H36N2O8", + "mw": 348.44, + "polararea": 171.57, + "xlogp": 0.23, + "heavycnt": 23, + "hbonddonor": 6, + "hbondacc": 8, + "rotbonds": 5 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOCCC(CCOCCOCCCC(C(=O)O)C(=O)O)OCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O8", + "mw": 364.44, + "polararea": 111.52, + "xlogp": 1.81, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 18 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "O=C(O)CCCCCN(CCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 98.07, + "xlogp": 0.01, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCC(COC)OCC(C)CCC(=O)O.O=C(O)O.OCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28O9", + "mw": 328.36, + "polararea": 153.75, + "xlogp": 1.08, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "COCCNCNC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 107.89, + "xlogp": -1.18, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.C.C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO4", + "mw": 185.26, + "polararea": 86.63, + "xlogp": 1.15, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCCOCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O5", + "mw": 274.36, + "polararea": 83.83, + "xlogp": 2.93, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CCN(C(=O)O)C(CC(CO)N(N)CC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21N3O6", + "mw": 279.29, + "polararea": 136.56, + "xlogp": -1.03, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 106.1, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "O=C(O)C=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H4O6", + "mw": 160.08, + "polararea": 111.9, + "xlogp": -0.83, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.CC.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.99, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCC(CCC(CO)CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 115.06, + "xlogp": -0.07, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(=CCCCCCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O4", + "mw": 256.34, + "polararea": 74.6, + "xlogp": 3.61, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(CO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(=O)CCCNC1(CC(=O)O)CCCCCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H29NO5", + "mw": 327.42, + "polararea": 103.7, + "xlogp": 2.6, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "C=CCCCCCCC(C)(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O4", + "mw": 256.34, + "polararea": 74.6, + "xlogp": 3.47, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCOC(C(=CNC)NCOC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18N2O6", + "mw": 274.27, + "polararea": 117.12, + "xlogp": -0.3, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.C.C.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H19NO4", + "mw": 157.21, + "polararea": 109.6, + "xlogp": 1.47, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.CCOC(C)(N)CCC(=O)O.N.N.N.NO.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H35N5O7", + "mw": 325.41, + "polararea": 292.6, + "xlogp": -0.1, + "heavycnt": 21, + "hbonddonor": 8, + "hbondacc": 9, + "rotbonds": 5 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO.O=COO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O7", + "mw": 216.23, + "polararea": 121.13, + "xlogp": 1.33, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CC(CCC(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 1.27, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CC(C)CCCCCN(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 94.91, + "xlogp": 1.2, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=C(O)CCCC(CC(=O)O)=C1CCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O4", + "mw": 254.33, + "polararea": 74.6, + "xlogp": 3.37, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(C)(C(=O)O)C(=O)NCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.47, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCC(CCC1CN(CCC(=O)O)CCN1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O4", + "mw": 300.4, + "polararea": 89.87, + "xlogp": 1.41, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CC(C)C(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(CCNC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.7, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.C.CCOC(=O)O.CN.CN(C)C(=O)O.N.NCO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H36N4O7", + "mw": 324.42, + "polararea": 225.84, + "xlogp": 0.01, + "heavycnt": 21, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 1 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCC(=O)NC(C(=O)O)=C(C(=O)O)C(=O)OCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15NO7", + "mw": 273.24, + "polararea": 130.0, + "xlogp": -0.11, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.1, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C.C=NOC.CC(=O)O.CCOO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO7", + "mw": 243.26, + "polararea": 125.65, + "xlogp": 1.17, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 2 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CCNCN.CNC1=CC1.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N4O4", + "mw": 252.32, + "polararea": 159.68, + "xlogp": -0.43, + "heavycnt": 17, + "hbonddonor": 6, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCCC(CC(C)=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O4", + "mw": 200.23, + "polararea": 74.6, + "xlogp": 1.91, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.N=O.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO5", + "mw": 165.15, + "polararea": 115.52, + "xlogp": 0.9, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CCC(C)(C)OO.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO6", + "mw": 211.21, + "polararea": 130.08, + "xlogp": 0.99, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_232049_summary.csv b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_232049_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..2cc8edf0d3be4393b8cd77a64c3e418827e31771 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_232049_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCOC(C(C)C)C1CCOC(C(C(=O)O)C(=O)O)C(C)=C1COC,358.43,2.2,102.29,2,9 +2,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CCC(C)OCCCC(C)=C(C(=O)O)C(=O)O,244.29,2.07,83.83,2,8 +4,1,O=C(O)CCCNC(=O)COCC(=O)O,219.19,-0.93,112.93,3,8 +5,0,,0.0,0.0,0.0,0,0 +6,1,O=CC(COC(=O)O)=C(COCCCO)OCC(=O)O,292.24,-0.37,139.59,3,11 +7,0,C.C.CN.NC(=O)O.O=CO,170.21,0.17,126.64,4,0 +8,0,C.C.C.C=COC(N)OCC(C)C.CC.O=C(O)OO.O=CO.OO,381.46,3.87,189.0,6,5 +9,1,CCCCN(CC(=O)O)CC(=O)O,189.21,0.26,77.84,2,7 +10,1,COC(=CCC(=O)O)OC1CCC(Cc2cn(CC(=O)O)nn2)CC1,353.38,1.44,123.77,2,9 +11,0,CCCCN.O=CO.O=CO,165.19,0.15,100.62,3,2 +12,1,O=CCC(CCCO)(CCCC(=O)O)C(=O)O,246.26,0.67,111.9,3,10 +13,0,C.C.CCC.O.O=CO.O=CO,186.25,1.27,106.1,2,0 +14,0,C.C.C.O=C(O)O.O=CO,156.18,1.83,94.83,3,0 +15,0,CC(C)C.CCC(=O)O.O.O=C(O)CCCN1CC1,279.38,1.49,109.11,2,5 +16,1,O=C(O)CCC(=O)N(CC(=O)O)C1CCC1,229.23,0.32,94.91,2,6 +17,1,Cc1cc(CC(=O)C(=O)O)cc(C(=O)O)c1,222.2,0.89,91.67,2,4 +18,1,O=C(O)CCC1(CC(=O)O)CCCC(O)CCC1,258.31,2.03,94.83,3,5 +19,1,CC(C(=O)O)C(N)C(=O)O,147.13,-0.88,100.62,3,3 +20,1,CCCCCCC(CCOCC(=O)O)C(=O)O,246.3,2.15,83.83,2,11 +21,0,C=CC.CCC(O)=C1C=CC1.O=CO.O=CO,244.29,2.76,94.83,3,1 +22,1,CC(C)CC(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +23,1,NCCOC(CO)=C(CCC(=O)O)CC(=O)O,247.25,-0.45,130.08,4,9 +24,0,C.C.CCCC#CCCC(C(=O)O)C(=O)O,230.3,2.63,74.6,2,5 +25,0,,0.0,0.0,0.0,0,0 +26,1,O=C(O)CC(CCO)(C(=O)O)N1CCCOCC1,261.27,-0.61,107.3,3,6 +27,0,C.C.C.C.CO.CO.NCN.O=C(O)O.O=CO,282.38,0.55,187.33,7,0 +28,1,CC(C)(CCO)C1(C(=O)O)CC(O)(CCCC(=O)O)C1,288.34,1.25,115.06,4,8 +29,1,CCN(CCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +30,0,CO.CO.O=C(O)CCC(=O)O,182.17,-0.85,115.06,4,3 +31,0,C.C.C=NN.CCC.O=CO.O=CO,212.29,1.65,112.98,3,0 +32,0,C.C.CC.O=CO.O=CO,154.21,1.7,74.6,2,0 +33,1,COCC(O)(CCC(=O)O)C(=O)O,192.17,-0.69,104.06,3,6 +34,1,CCCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1,284.36,1.24,81.08,2,7 +35,1,CC(C)(C)OC(CCC(=O)O)CC(=O)O,218.25,1.51,83.83,2,6 +36,1,O=C(O)CCCCN1CCCCOC(=O)C1CC(=O)O,287.31,0.72,104.14,2,7 +37,1,CCC(CC(=O)O)NCCCCC(=O)O,217.26,1.08,86.63,3,9 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,NCc1cnn(CCOC(COCCOCCNC(=O)O)C(=O)O)c1,360.37,-0.89,158.16,4,14 +40,0,CN(CCC(=C=C1CC1)CCCCCC(=O)O)CC(=O)O,295.38,2.67,77.84,2,11 +41,0,CC(=O)O.CCC(C)C(O)ON.O.O=CO,243.26,-0.79,161.58,4,3 +42,1,Cc1cc(C(=O)O)c(C(=O)O)n1C,183.16,0.73,79.53,2,2 +43,1,NC(=CNCCCCC(=O)O)OCCC1(C(=O)O)OCCCNC=[SH]1,377.46,0.01,143.14,6,11 +44,0,C.C.C.COC.O.O=CO.O=CO,204.26,0.75,115.33,2,0 +45,0,CC.CCC.O=CO.O=CO,166.22,1.84,74.6,2,0 +46,1,N=C(CC(=O)O)N(CCCCCCCO)CCC(=O)O,288.34,1.16,121.92,4,12 +47,1,NC(CCCCCCCCC(=O)O)CCC(=O)O,259.35,2.38,100.62,3,12 +48,1,CC(=O)C(C(=O)O)C(=O)O,146.1,-0.64,91.67,2,3 +49,1,CC1OC(C2(CCCC(=O)O)CC(CCC(=O)O)C2)O1,286.32,2.22,93.06,2,8 +50,0,C.C.C.NC(=O)O.O=CO,155.19,1.23,100.62,3,0 +51,1,CC(CCCCCC(=O)O)COCC(=O)O,232.28,1.76,83.83,2,10 +52,0,C.CO.O.O.O=CO.O=CO,176.16,-2.0,157.83,3,0 +53,0,C.C.C.C.O=C(O)O.O=C(O)O,188.22,2.99,115.06,4,0 +54,0,CC(CC(=O)O)C(=O)O.O=O,164.11,0.25,108.74,2,3 +55,0,CCN.N.O=CO.O=CO,154.17,-0.47,135.62,4,0 +56,0,C.CCC.CCNOC.CCOC(N)(O)C(=O)O.CO.O=CO,348.44,0.23,171.57,6,5 +57,1,CCOCCC(CCOCCOCCCC(C(=O)O)C(=O)O)OCC,364.44,1.81,111.52,2,18 +58,1,O=C(O)CCCCCN(CCO)CC(=O)O,233.26,0.01,98.07,3,10 +59,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +60,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +61,0,CCC(COC)OCC(C)CCC(=O)O.O=C(O)O.OCO,328.36,1.08,153.75,5,9 +62,1,COCCNCNC(=CC(=O)O)C(=O)O,218.21,-1.18,107.89,4,8 +63,0,C.C.C.CNC.O=CO.O=CO,185.26,1.15,86.63,3,0 +64,1,CCCOCCCCCCC(CC(=O)O)CC(=O)O,274.36,2.93,83.83,2,13 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,0,CCN(C(=O)O)C(CC(CO)N(N)CC(=O)O)OC,279.29,-1.03,136.56,4,9 +67,0,C.C.CC.O.O=CO.O=CO,172.22,0.88,106.1,2,0 +68,1,O=C(O)C=C(C(=O)O)C(=O)O,160.08,-0.83,111.9,3,3 +69,0,C.CC.NC(=O)O.O=CO,153.18,0.99,100.62,3,0 +70,1,CCC(CCC(CO)CO)(C(=O)O)C(=O)O,234.25,-0.07,115.06,4,8 +71,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +72,1,CC(=CCCCCCCCC(=O)O)CCC(=O)O,256.34,3.61,74.6,2,11 +73,1,CC(CO)(CC(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +74,1,CC(=O)CCCNC1(CC(=O)O)CCCCCC(C(=O)O)CC1,327.42,2.6,103.7,3,8 +75,1,C=CCCCCCCC(C)(CC(=O)O)CC(=O)O,256.34,3.47,74.6,2,11 +76,1,CCOC(C(=CNC)NCOC)=C(C(=O)O)C(=O)O,274.27,-0.3,117.12,4,9 +77,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +78,1,O=C(O)CCCOCCNCC(=O)O,205.21,-0.46,95.86,3,9 +79,0,C.C.C.N.O=CO.O=CO,157.21,1.47,109.6,3,0 +80,0,C.CCOC(C)(N)CCC(=O)O.N.N.N.NO.O.O=CO,325.41,-0.1,292.6,8,5 +81,0,C.C.CC.O=CO.O=CO.O=COO,216.23,1.33,121.13,3,1 +82,1,CC(CCC(=O)O)=C(C)C(=O)O,172.18,1.27,74.6,2,4 +83,1,CC(C)CCCCCN(CC(=O)O)C(=O)C(=O)O,259.3,1.2,94.91,2,8 +84,1,O=C(O)CCCC(CC(=O)O)=C1CCCCCC1,254.33,3.37,74.6,2,6 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CC(C)(C(=O)O)C(=O)NCCCCC(=O)O,231.25,0.47,103.7,3,7 +87,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +88,1,CCCCC(CCC1CN(CCC(=O)O)CCN1)C(=O)O,300.4,1.41,89.87,3,10 +89,1,CC(C)C(C)(C(=O)O)C(=O)O,160.17,0.82,74.6,2,3 +90,1,CC(CCNC(=O)C(=O)O)C(=O)O,189.17,-0.7,103.7,3,4 +91,0,C.C.CCOC(=O)O.CN.CN(C)C(=O)O.N.NCO.O,324.42,0.01,225.84,6,1 +92,1,CCCC(=O)NC(C(=O)O)=C(C(=O)O)C(=O)OCC,273.24,-0.11,130.0,3,7 +93,1,O=C(O)CCCC(=O)C(=O)O,160.12,-0.1,91.67,2,5 +94,0,C.C=NOC.CC(=O)O.CCOO.O=CO,243.26,1.17,125.65,3,2 +95,0,CCNCN.CNC1=CC1.N.O=CO.O=CO,252.32,-0.43,159.68,6,3 +96,0,CCCN.O=CO.O=CO,151.16,-0.24,100.62,3,1 +97,1,CCCC(CC(C)=CC(=O)O)C(=O)O,200.23,1.91,74.6,2,6 +98,0,C.N=O.O=C(O)CCC(=O)O,165.15,0.9,115.52,3,3 +99,0,CCC(C)(C)OO.NC(=O)O.O=CO,211.21,0.99,130.08,4,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_232814_final.json b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_232814_final.json new file mode 100644 index 0000000000000000000000000000000000000000..2d5ff90f220edaaf13a1a1fcdf0f9bde35331fa2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_232814_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "Cc1c(NCC(=O)O)cccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H11NO4", + "mw": 209.2, + "polararea": 86.63, + "xlogp": 1.19, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "Cc1cccc(C)c1OCC(=O)Nc1cc(C(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H17NO6", + "mw": 343.34, + "polararea": 112.93, + "xlogp": 2.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "O=C(O)N1CCC2(CCCC2)C(N(C(=O)O)c2ccc(F)c(F)c2)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H20F2N2O4", + "mw": 354.35, + "polararea": 81.08, + "xlogp": 3.76, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCC(N)C(=O)NC(=CC(=O)C1(C(=O)O)CC(C)CC(C)C1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H26N2O6", + "mw": 354.4, + "polararea": 146.79, + "xlogp": 0.9, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C=CC12OC1(C=CC(=O)O)C1CCCCCOC1(C(=O)O)C2(O)CS", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H22O7S", + "mw": 370.42, + "polararea": 116.59, + "xlogp": 1.03, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "O=C(O)CNCc1ccc(C2CCCC2CCCC(O)C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H27NO5", + "mw": 349.43, + "polararea": 106.86, + "xlogp": 2.36, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "O=Nc1c(NS(=O)(=O)c2cccc(O)c2)cc(C(=O)O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H10N2O8S", + "mw": 366.31, + "polararea": 170.43, + "xlogp": 1.99, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "COCc1c(O)c(CCC(C)=CCCC(=O)O)cc(C(=O)O)cc1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H22O7", + "mw": 350.37, + "polararea": 121.13, + "xlogp": 2.34, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "O=C1C=CC=NC=CC=S2(=O)C(CN1)CC(C(=O)O)C2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H16N2O6S", + "mw": 340.36, + "polararea": 133.13, + "xlogp": -0.73, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "COC(=O)c1ccc2c(C)cc(C)c(C(=CC(=O)O)C(=O)O)c2c1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H16O7", + "mw": 344.32, + "polararea": 121.13, + "xlogp": 2.5, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCNC(=O)CCc1ccccc1C(OC)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H25NO6", + "mw": 351.4, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "Nc1c2cc(ccc2CC(OC(=O)O)C(=O)O)c2cc(=CC=O)sc12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H13NO6S", + "mw": 359.36, + "polararea": 126.92, + "xlogp": 2.03, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "CC12CC3CC(C(=O)O)C4C(=O)C(CC34C)C(CCC1=O)C2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C19H24O6", + "mw": 348.4, + "polararea": 108.74, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCc1ccc([N+]([O-])(OC(=O)O)c2ccc(OC)c(C(=O)O)c2)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H17NO7", + "mw": 347.32, + "polararea": 116.12, + "xlogp": 3.7, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(C)(NC(=O)c1cc(O)cc(OCC(=O)O)c1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H15NO7", + "mw": 297.26, + "polararea": 133.16, + "xlogp": 0.45, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC1C(=O)NC(=O)NC1(CC(=O)O)c1cccc(NC(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H15N3O6", + "mw": 321.29, + "polararea": 144.83, + "xlogp": 0.92, + "heavycnt": 23, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "Cc1cccc(-c2ccc(-c3c(C(=O)O)csc3C(=O)O)cc2)c1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H14O5S", + "mw": 354.38, + "polararea": 94.83, + "xlogp": 4.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "O=C(O)C1=CC2(C(=O)O)c3cc4c5cc3CSCCC(=O)N4C52C=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H13NO5S", + "mw": 355.37, + "polararea": 94.91, + "xlogp": 1.78, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "O=C(O)c1ccc(C=CC(=O)[N+]([O-])(O)c2ccccc2)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H13NO7", + "mw": 343.29, + "polararea": 134.96, + "xlogp": 2.52, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "C=C(CN(C(=O)O)C(CCC(=O)O)C(=O)O)NC(CCSC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22N2O8S", + "mw": 378.4, + "polararea": 164.47, + "xlogp": 0.59, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "Cc1cc2nc3c(C(=O)O)cccc3c3ccccc3c(C(=O)O)c1-2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H13NO4", + "mw": 331.33, + "polararea": 87.49, + "xlogp": 4.2, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "CC1S2=C3C(c4cc(O)cc(O)c4C(=O)O)=C2C2=CC3(C(=O)O)C21C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H14O6S", + "mw": 358.37, + "polararea": 115.06, + "xlogp": 2.4, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(CCCC(CCCCC(=O)O)C(=O)O)OCC(O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O8", + "mw": 362.42, + "polararea": 141.36, + "xlogp": 2.13, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "O=C(O)C=Cc1cc(SCC(=O)O)ccc1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H10O5S", + "mw": 254.26, + "polararea": 94.83, + "xlogp": 1.67, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "COC1(O)CC2(C(=O)O)CCC3=CC=COC1(CC2O)C(C(=O)O)=C3", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H20O8", + "mw": 352.34, + "polararea": 133.52, + "xlogp": 0.56, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "O=COCOc1c(CC(=O)O)cc(O)c(CC(=O)O)c1OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H14O11", + "mw": 358.26, + "polararea": 176.89, + "xlogp": -0.38, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 11 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "O=C(O)CCC(NC(=O)c1ccc(NCC(=O)O)cc1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H16N2O7", + "mw": 324.29, + "polararea": 153.03, + "xlogp": 0.23, + "heavycnt": 23, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "O=C(O)C(=CO)C(=O)c1ccc(C(=O)O)c(-c2ccccc2)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H12O6", + "mw": 312.28, + "polararea": 111.9, + "xlogp": 2.76, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "CC(CC(=O)O)=c1ccc2c(c1)C=2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H10O4", + "mw": 218.21, + "polararea": 74.6, + "xlogp": -0.07, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CC(NC(CNC(=O)CC1CCCCC1O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 135.96, + "xlogp": -0.44, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "COC12C=C3C1=CC2(OC)C1(C(=O)O)CC(C(=O)O)CC3C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H18O6", + "mw": 306.31, + "polararea": 93.06, + "xlogp": 1.22, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCC1=CN(CCCN)C(CCCC(=O)O)(C(=O)O)C(CO)=CC=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H28N2O5", + "mw": 352.43, + "polararea": 124.09, + "xlogp": 1.5, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "O=C(O)CC1C2=CC34C=C(F)C2(CC1C(=O)O)C1(F)C=CC3(C=C1)O4", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H14F2O5", + "mw": 348.3, + "polararea": 87.13, + "xlogp": 2.32, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC1=CC(NC(CC(C)C)C(=O)O)CC=CC2=C1OC(C(=O)O)C2O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H25NO6", + "mw": 351.4, + "polararea": 116.09, + "xlogp": 1.45, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CC1=CC(=C2CC=CC(S)(C(=O)O)C2)C=C(CO)C(C(=O)O)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H18O5S", + "mw": 334.39, + "polararea": 94.83, + "xlogp": 2.28, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CC(CCCOO)C(OC(=O)O)C1(C(O)C=O)COC(C(=O)O)CO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H22O11", + "mw": 366.32, + "polararea": 169.05, + "xlogp": -0.25, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 9, + "rotbonds": 10 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "Cn1occcc(C(=O)O)cc1-c1cc(C(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H13NO7", + "mw": 331.28, + "polararea": 129.97, + "xlogp": 2.5, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CC(C1OC(CO)C(C(O)C=O)O1)C(C)(CCCC(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O10", + "mw": 364.35, + "polararea": 159.82, + "xlogp": -0.01, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 10 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CCCCC(CCC1(C)OC(=O)NC(CCC(=O)O)C(=O)O1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H25NO8", + "mw": 359.38, + "polararea": 139.23, + "xlogp": 1.89, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "C=CCC1=C(C(=O)O)C(OC)=C(C(=O)C(=O)O)C1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H10O7", + "mw": 266.2, + "polararea": 117.97, + "xlogp": 0.08, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "COc1ccc2c(C(C(=O)O)C(=O)O)c1N2CCN(C)C1CCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H24N2O5", + "mw": 348.4, + "polararea": 90.31, + "xlogp": 2.27, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CC(=O)C(C(=O)O)c1c2c(cn1C)C2=CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H11NO5", + "mw": 249.22, + "polararea": 96.6, + "xlogp": 0.61, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CCC(N)(C(=O)O)C(=O)N(C(CS)C(=O)O)C1(C2=CC(OC)=C2)C=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O6S", + "mw": 368.41, + "polararea": 130.16, + "xlogp": 0.17, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "COc1cc(C(=O)O)c(CO)c2oc(=O)cc(C(=O)NCC(=O)O)c12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H13NO9", + "mw": 351.27, + "polararea": 163.37, + "xlogp": -0.19, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "C=CC(=O)OCCC(OC(=O)C(C(=O)O)C(O)CC)C(C)(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22O10", + "mw": 362.33, + "polararea": 167.66, + "xlogp": -0.68, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 11 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCCC(C(=O)O)N(CC(=O)O)C(F)(F)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15F2NO6", + "mw": 283.23, + "polararea": 115.14, + "xlogp": 0.69, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CC(C)(C(=O)O)C12C(C(=O)C(=O)O)=C3C1=C2C3(O)c1ccc(O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H14O7", + "mw": 342.3, + "polararea": 132.13, + "xlogp": 0.96, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "COCCN(Cc1ccccc1C(=O)O)C(=O)NC(C)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 133.24, + "xlogp": 0.58, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC1CC(CC(O)CC(=O)O)C(O)C(CCCCCCCC(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32O7", + "mw": 360.45, + "polararea": 124.29, + "xlogp": 2.18, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "Cc1ccc(S(=O)(=O)NC(CC2=CC=COC(C(=O)O)=C2)C(=O)O)s1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H15NO7S2", + "mw": 385.42, + "polararea": 130.0, + "xlogp": 1.62, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "O=C(NCCc1cccc(C(=O)O)c1O)C1=C2OC2(C(=O)O)C=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H13NO7", + "mw": 331.28, + "polararea": 136.46, + "xlogp": 0.43, + "heavycnt": 24, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CN(C)CC(C)(C(=O)O)C(CC1=CC=C1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H19NO4", + "mw": 253.3, + "polararea": 77.84, + "xlogp": 1.23, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "O=C(O)C(=O)CC(=O)C(C(=O)O)=C1CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H8O6", + "mw": 212.16, + "polararea": 108.74, + "xlogp": -0.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "O=C(O)CCC(C(=O)O)C(=O)N(CC(=O)O)C(=O)c1cccc(O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H15NO9", + "mw": 353.28, + "polararea": 169.51, + "xlogp": 0.01, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "Cn1sc2cccc(C3(C(=O)O)CC(NC(=O)CC(=O)O)C3)c2c1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H16N2O6S", + "mw": 364.38, + "polararea": 125.7, + "xlogp": 0.68, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CN(C1CCC(CC(=O)O)CC1)C(C(=O)NCCC(=O)O)C(C)(C)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O6", + "mw": 358.44, + "polararea": 127.17, + "xlogp": 0.68, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC1=COC2(Cc3cc(C(=O)O)ccc3C(=O)N2)C(C(=O)O)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H13NO6", + "mw": 315.28, + "polararea": 112.93, + "xlogp": 1.31, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "NCC1CN(C(=O)O)C1=NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9N3O4", + "mw": 187.15, + "polararea": 116.22, + "xlogp": -0.37, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)C(CCc1cc(=O)c(C(=O)O)co1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H12O7", + "mw": 268.22, + "polararea": 121.88, + "xlogp": 0.56, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NC1CC[SH]1c1cc(CC(=O)O)ccc1S(=O)(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H15NO6S2", + "mw": 333.39, + "polararea": 134.76, + "xlogp": 0.81, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C#CCC1CCOC2=C3CC(O)(C(=O)O)C=C2C=CC3(CC(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H18O7", + "mw": 346.34, + "polararea": 113.29, + "xlogp": 1.0, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CC=C(NCC(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 112.93, + "xlogp": -0.42, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "Nc1cc2c(cc1C=O)-c1c-2ccc(C(=O)O)c1NC1(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H14N2O5", + "mw": 338.32, + "polararea": 129.72, + "xlogp": 2.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "COCCC1OC(c2ccc(C(=O)O)cc2)OCC1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20O7", + "mw": 324.33, + "polararea": 102.29, + "xlogp": 1.93, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "O=C(O)CCCC12C=CC(C3CCCN4CCCCC34)=C1N2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H26N2O4", + "mw": 346.43, + "polararea": 80.85, + "xlogp": 3.06, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "Cc1cc(C(=O)O)cc2c1NC(C(=O)O)(C(=O)O)C2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H11NO6", + "mw": 265.22, + "polararea": 123.93, + "xlogp": 0.57, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)C1=C2C1=CC1=CC12N=CN1C(=O)C(C(=O)O)CSC1=S", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H8N2O5S2", + "mw": 348.36, + "polararea": 107.27, + "xlogp": 0.59, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(=O)OCCCCCc1cc(OCC(=O)O)cc(O)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H22O8", + "mw": 354.36, + "polararea": 130.36, + "xlogp": 2.22, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCC(C(=O)O)N(CCCNC(=O)COC)c1cc(C(=O)O)no1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O7", + "mw": 343.34, + "polararea": 142.2, + "xlogp": 0.2, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CCSC1N(C(CC(=O)O)C(=O)O)S(=O)(=O)C2=CC3(CO)OC13C=C2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H17NO8S2", + "mw": 391.42, + "polararea": 144.74, + "xlogp": -0.41, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CC1(C)C2CCC3(C)C4CC5OC1C(C(C(=O)O)=CC2C(=O)O)C3C54", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C20H26O5", + "mw": 346.42, + "polararea": 83.83, + "xlogp": 2.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CCNC(=O)C1(NCNC(=O)O)C=CC(C)(C(=O)O)C=C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H19N3O5", + "mw": 297.31, + "polararea": 127.76, + "xlogp": -0.11, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCC(C(=O)OC)N(CCCCC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO7", + "mw": 303.31, + "polararea": 121.21, + "xlogp": 0.5, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "CC1=CC2=CS134=C1C=C(C(=O)O)C3=C4C13c1c(ccn13)C2CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C19H13NO4S", + "mw": 351.38, + "polararea": 79.53, + "xlogp": 2.69, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCC1(C2=C(c3cccn3CC(=O)O)C(O)=C2N)CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H22N2O5", + "mw": 346.38, + "polararea": 125.78, + "xlogp": 2.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "CC(=O)Nc1ccc(CNc2cc(C(=O)O)c(C(=O)O)cc2O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H16N2O6", + "mw": 344.32, + "polararea": 135.96, + "xlogp": 2.36, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCC(=O)N1CCCN(C(COC(C)C)C(=O)O)CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O6", + "mw": 358.44, + "polararea": 107.38, + "xlogp": 1.04, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CC(=O)NC(=O)N1CCC(=C(CC(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H16N2O6", + "mw": 284.27, + "polararea": 124.01, + "xlogp": 0.19, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)C(CCCCO)(C(=O)O)C1CCCCCC(O)CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H34O6", + "mw": 358.48, + "polararea": 115.06, + "xlogp": 3.2, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "O=C(O)C1=CC=CNC(Cc2ccc(O)cc2)(C(=O)O)C(C(=O)O)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H15NO7", + "mw": 345.31, + "polararea": 144.16, + "xlogp": 0.9, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(NC(=O)N(CC(=O)C(=O)O)C(=O)c1ccc(CO)cc1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H16N2O8", + "mw": 352.3, + "polararea": 161.31, + "xlogp": -0.54, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC1CCN(C(=O)CC=C(CCC(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21NO5", + "mw": 283.32, + "polararea": 94.91, + "xlogp": 1.51, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_232814_summary.csv b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_232814_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..87bfec2a959c76ea5fce6ea34a19ba2735a2401f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_232814_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,Cc1c(NCC(=O)O)cccc1C(=O)O,209.2,1.19,86.63,3,4 +1,1,Cc1cccc(C)c1OCC(=O)Nc1cc(C(=O)O)ccc1C(=O)O,343.34,2.72,112.93,3,6 +2,0,,0.0,0.0,0.0,0,0 +3,0,O=C(O)N1CCC2(CCCC2)C(N(C(=O)O)c2ccc(F)c(F)c2)C1,354.35,3.76,81.08,2,2 +4,0,,0.0,0.0,0.0,0,0 +5,1,CCC(N)C(=O)NC(=CC(=O)C1(C(=O)O)CC(C)CC(C)C1)C(=O)O,354.4,0.9,146.79,4,7 +6,0,C=CC12OC1(C=CC(=O)O)C1CCCCCOC1(C(=O)O)C2(O)CS,370.42,1.03,116.59,4,5 +7,0,,0.0,0.0,0.0,0,0 +8,1,O=C(O)CNCc1ccc(C2CCCC2CCCC(O)C(=O)O)cc1,349.43,2.36,106.86,4,10 +9,1,O=Nc1c(NS(=O)(=O)c2cccc(O)c2)cc(C(=O)O)cc1C(=O)O,366.31,1.99,170.43,4,6 +10,1,COCc1c(O)c(CCC(C)=CCCC(=O)O)cc(C(=O)O)cc1=O,350.37,2.34,121.13,3,9 +11,0,O=C1C=CC=NC=CC=S2(=O)C(CN1)CC(C(=O)O)C2C(=O)O,340.36,-0.73,133.13,3,2 +12,1,COC(=O)c1ccc2c(C)cc(C)c(C(=CC(=O)O)C(=O)O)c2c1O,344.32,2.5,121.13,3,4 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCNC(=O)CCc1ccccc1C(OC)C(CC(=O)O)CC(=O)O,351.4,2.01,112.93,3,11 +15,1,Nc1c2cc(ccc2CC(OC(=O)O)C(=O)O)c2cc(=CC=O)sc12,359.36,2.03,126.92,3,5 +16,0,CC12CC3CC(C(=O)O)C4C(=O)C(CC34C)C(CCC1=O)C2C(=O)O,348.4,2.01,108.74,2,2 +17,0,,0.0,0.0,0.0,0,0 +18,1,CCc1ccc([N+]([O-])(OC(=O)O)c2ccc(OC)c(C(=O)O)c2)cc1,347.32,3.7,116.12,2,6 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(C)(NC(=O)c1cc(O)cc(OCC(=O)O)c1)C(=O)O,297.26,0.45,133.16,4,6 +21,0,CC1C(=O)NC(=O)NC1(CC(=O)O)c1cccc(NC(=O)O)c1,321.29,0.92,144.83,5,4 +22,0,,0.0,0.0,0.0,0,0 +23,1,Cc1cccc(-c2ccc(-c3c(C(=O)O)csc3C(=O)O)cc2)c1O,354.38,4.49,94.83,3,4 +24,0,O=C(O)C1=CC2(C(=O)O)c3cc4c5cc3CSCCC(=O)N4C52C=C1,355.37,1.78,94.91,2,2 +25,1,O=C(O)c1ccc(C=CC(=O)[N+]([O-])(O)c2ccccc2)cc1C(=O)O,343.29,2.52,134.96,3,5 +26,1,C=C(CN(C(=O)O)C(CCC(=O)O)C(=O)O)NC(CCSC)C(=O)O,378.4,0.59,164.47,5,13 +27,1,Cc1cc2nc3c(C(=O)O)cccc3c3ccccc3c(C(=O)O)c1-2,331.33,4.2,87.49,2,2 +28,0,CC1S2=C3C(c4cc(O)cc(O)c4C(=O)O)=C2C2=CC3(C(=O)O)C21C,358.37,2.4,115.06,4,3 +29,0,,0.0,0.0,0.0,0,0 +30,1,CC(CCCC(CCCCC(=O)O)C(=O)O)OCC(O)CCC(=O)O,362.42,2.13,141.36,4,16 +31,1,O=C(O)C=Cc1cc(SCC(=O)O)ccc1O,254.26,1.67,94.83,3,5 +32,0,COC1(O)CC2(C(=O)O)CCC3=CC=COC1(CC2O)C(C(=O)O)=C3,352.34,0.56,133.52,4,3 +33,1,O=COCOc1c(CC(=O)O)cc(O)c(CC(=O)O)c1OCC(=O)O,358.26,-0.38,176.89,4,11 +34,1,O=C(O)CCC(NC(=O)c1ccc(NCC(=O)O)cc1)C(=O)O,324.29,0.23,153.03,5,9 +35,1,O=C(O)C(=CO)C(=O)c1ccc(C(=O)O)c(-c2ccccc2)c1,312.28,2.76,111.9,3,5 +36,0,CC(CC(=O)O)=c1ccc2c(c1)C=2C(=O)O,218.21,-0.07,74.6,2,3 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,1,CC(NC(CNC(=O)CC1CCCCC1O)C(=O)O)C(=O)O,316.35,-0.44,135.96,5,8 +40,0,COC12C=C3C1=CC2(OC)C1(C(=O)O)CC(C(=O)O)CC3C1,306.31,1.22,93.06,2,4 +41,1,CCC1=CN(CCCN)C(CCCC(=O)O)(C(=O)O)C(CO)=CC=C1,352.43,1.5,124.09,4,10 +42,0,O=C(O)CC1C2=CC34C=C(F)C2(CC1C(=O)O)C1(F)C=CC3(C=C1)O4,348.3,2.32,87.13,2,3 +43,1,CC1=CC(NC(CC(C)C)C(=O)O)CC=CC2=C1OC(C(=O)O)C2O,351.4,1.45,116.09,4,6 +44,1,CC1=CC(=C2CC=CC(S)(C(=O)O)C2)C=C(CO)C(C(=O)O)=C1,334.39,2.28,94.83,4,3 +45,0,CC(CCCOO)C(OC(=O)O)C1(C(O)C=O)COC(C(=O)O)CO1,366.32,-0.25,169.05,4,10 +46,1,Cn1occcc(C(=O)O)cc1-c1cc(C(=O)O)ccc1C(=O)O,331.28,2.5,129.97,3,4 +47,1,CC(C1OC(CO)C(C(O)C=O)O1)C(C)(CCCC(=O)O)OC(=O)O,364.35,-0.01,159.82,4,10 +48,1,CCCCC(CCC1(C)OC(=O)NC(CCC(=O)O)C(=O)O1)C(=O)O,359.38,1.89,139.23,3,10 +49,0,,0.0,0.0,0.0,0,0 +50,1,C=CCC1=C(C(=O)O)C(OC)=C(C(=O)C(=O)O)C1=O,266.2,0.08,117.97,2,6 +51,0,COc1ccc2c(C(C(=O)O)C(=O)O)c1N2CCN(C)C1CCCC1,348.4,2.27,90.31,2,8 +52,0,CC(=O)C(C(=O)O)c1c2c(cn1C)C2=CC(=O)O,249.22,0.61,96.6,2,4 +53,0,CCC(N)(C(=O)O)C(=O)N(C(CS)C(=O)O)C1(C2=CC(OC)=C2)C=C1,368.41,0.17,130.16,4,9 +54,0,,0.0,0.0,0.0,0,0 +55,1,COc1cc(C(=O)O)c(CO)c2oc(=O)cc(C(=O)NCC(=O)O)c12,351.27,-0.19,163.37,4,6 +56,1,C=CC(=O)OCCC(OC(=O)C(C(=O)O)C(O)CC)C(C)(O)C(=O)O,362.33,-0.68,167.66,4,11 +57,1,CCCC(C(=O)O)N(CC(=O)O)C(F)(F)CC(=O)O,283.23,0.69,115.14,3,9 +58,0,CC(C)(C(=O)O)C12C(C(=O)C(=O)O)=C3C1=C2C3(O)c1ccc(O)cc1,342.3,0.96,132.13,4,5 +59,1,COCCN(Cc1ccccc1C(=O)O)C(=O)NC(C)C(=O)C(=O)O,352.34,0.58,133.24,3,9 +60,1,CC1CC(CC(O)CC(=O)O)C(O)C(CCCCCCCC(=O)O)O1,360.45,2.18,124.29,4,12 +61,1,Cc1ccc(S(=O)(=O)NC(CC2=CC=COC(C(=O)O)=C2)C(=O)O)s1,385.42,1.62,130.0,3,7 +62,0,,0.0,0.0,0.0,0,0 +63,0,O=C(NCCc1cccc(C(=O)O)c1O)C1=C2OC2(C(=O)O)C=C1,331.28,0.43,136.46,4,6 +64,0,,0.0,0.0,0.0,0,0 +65,0,,0.0,0.0,0.0,0,0 +66,0,CN(C)CC(C)(C(=O)O)C(CC1=CC=C1)C(=O)O,253.3,1.23,77.84,2,7 +67,0,O=C(O)C(=O)CC(=O)C(C(=O)O)=C1CC1,212.16,-0.23,108.74,2,5 +68,1,O=C(O)CCC(C(=O)O)C(=O)N(CC(=O)O)C(=O)c1cccc(O)c1,353.28,0.01,169.51,4,8 +69,1,Cn1sc2cccc(C3(C(=O)O)CC(NC(=O)CC(=O)O)C3)c2c1=O,364.38,0.68,125.7,3,5 +70,1,CN(C1CCC(CC(=O)O)CC1)C(C(=O)NCCC(=O)O)C(C)(C)O,358.44,0.68,127.17,4,9 +71,1,CC1=COC2(Cc3cc(C(=O)O)ccc3C(=O)N2)C(C(=O)O)=C1,315.28,1.31,112.93,3,2 +72,0,NCC1CN(C(=O)O)C1=NC(=O)O,187.15,-0.37,116.22,3,1 +73,1,CC(=O)C(CCc1cc(=O)c(C(=O)O)co1)C(=O)O,268.22,0.56,121.88,2,6 +74,1,NC1CC[SH]1c1cc(CC(=O)O)ccc1S(=O)(=O)C(=O)O,333.39,0.81,134.76,4,4 +75,0,C#CCC1CCOC2=C3CC(O)(C(=O)O)C=C2C=CC3(CC(=O)O)O1,346.34,1.0,113.29,3,4 +76,1,CC=C(NCC(=O)O)C(=O)OCCC(=O)O,231.2,-0.42,112.93,3,7 +77,0,,0.0,0.0,0.0,0,0 +78,1,Nc1cc2c(cc1C=O)-c1c-2ccc(C(=O)O)c1NC1(C(=O)O)CC1,338.32,2.46,129.72,4,5 +79,1,COCCC1OC(c2ccc(C(=O)O)cc2)OCC1CC(=O)O,324.33,1.93,102.29,2,7 +80,0,O=C(O)CCCC12C=CC(C3CCCN4CCCCC34)=C1N2C(=O)O,346.43,3.06,80.85,2,5 +81,1,Cc1cc(C(=O)O)cc2c1NC(C(=O)O)(C(=O)O)C2,265.22,0.57,123.93,4,3 +82,0,O=C(O)C1=C2C1=CC1=CC12N=CN1C(=O)C(C(=O)O)CSC1=S,348.36,0.59,107.27,2,4 +83,1,CCC(=O)OCCCCCc1cc(OCC(=O)O)cc(O)c1C(=O)O,354.36,2.22,130.36,3,11 +84,1,CCC(C(=O)O)N(CCCNC(=O)COC)c1cc(C(=O)O)no1,343.34,0.2,142.2,3,11 +85,0,CCSC1N(C(CC(=O)O)C(=O)O)S(=O)(=O)C2=CC3(CO)OC13C=C2,391.42,-0.41,144.74,3,7 +86,0,CC1(C)C2CCC3(C)C4CC5OC1C(C(C(=O)O)=CC2C(=O)O)C3C54,346.42,2.8,83.83,2,2 +87,0,CCNC(=O)C1(NCNC(=O)O)C=CC(C)(C(=O)O)C=C1,297.31,-0.11,127.76,5,6 +88,1,CCCC(C(=O)OC)N(CCCCC(=O)O)C(=O)C(=O)O,303.31,0.5,121.21,2,9 +89,0,,0.0,0.0,0.0,0,0 +90,0,CC1=CC2=CS134=C1C=C(C(=O)O)C3=C4C13c1c(ccn13)C2CC(=O)O,351.38,2.69,79.53,2,3 +91,0,CCCC1(C2=C(c3cccn3CC(=O)O)C(O)=C2N)CC(C(=O)O)C1,346.38,2.35,125.78,4,7 +92,0,,0.0,0.0,0.0,0,0 +93,1,CC(=O)Nc1ccc(CNc2cc(C(=O)O)c(C(=O)O)cc2O)cc1,344.32,2.36,135.96,5,6 +94,1,CCCC(=O)N1CCCN(C(COC(C)C)C(=O)O)CCC1C(=O)O,358.44,1.04,107.38,2,8 +95,1,CC(=O)NC(=O)N1CCC(=C(CC(=O)O)C(=O)O)CC1,284.27,0.19,124.01,3,3 +96,1,O=C(O)C(CCCCO)(C(=O)O)C1CCCCCC(O)CCCCC1,358.48,3.2,115.06,4,7 +97,1,O=C(O)C1=CC=CNC(Cc2ccc(O)cc2)(C(=O)O)C(C(=O)O)=C1,345.31,0.9,144.16,5,5 +98,1,CC(NC(=O)N(CC(=O)C(=O)O)C(=O)c1ccc(CO)cc1)C(=O)O,352.3,-0.54,161.31,4,7 +99,1,CC1CCN(C(=O)CC=C(CCC(=O)O)C(=O)O)CC1,283.32,1.51,94.91,2,6 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_234313_final.json b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_234313_final.json new file mode 100644 index 0000000000000000000000000000000000000000..5b81daac71cf769fd96b9a5697b40b8ec026414f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_234313_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "O=C(O)CC1CCC2=C3C=CC=CC321.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H14O4", + "mw": 234.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "O=C(O)CC12OC1=C(O)C(=COC(=O)CC[SH](=O)=O)C(C(=O)O)=C2O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H12O11S", + "mw": 376.3, + "polararea": 188.03, + "xlogp": -0.66, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 9, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "NC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCCC(=C(O)C(=O)O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O7", + "mw": 232.19, + "polararea": 132.13, + "xlogp": 0.47, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CC(O)C1(O)C=CC2(C(=O)O)OC(OC(CC(=O)O)CC(=O)O)CC21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H20O10", + "mw": 360.32, + "polararea": 170.82, + "xlogp": -0.81, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "O=C(O)CCC(=O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H6O6", + "mw": 174.11, + "polararea": 108.74, + "xlogp": -0.93, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CN(Cc1ccc(CC(C=O)NC(=O)CSOC(=O)O)cc1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H18N2O7S", + "mw": 370.38, + "polararea": 133.24, + "xlogp": 1.37, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CC12CC3CC4(OCC35C3=CS5=C34)C(C(=O)O)(NC(=O)O1)C2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H15NO7S", + "mw": 365.36, + "polararea": 122.16, + "xlogp": 0.29, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CC1(CNC(=O)C(=O)O)CCCC(C)(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO5", + "mw": 285.34, + "polararea": 103.7, + "xlogp": 1.64, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "Cc1ccc2ccc(C(=O)O)c(O)c2c1-c1ccc(O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H14O6", + "mw": 338.32, + "polararea": 115.06, + "xlogp": 3.62, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "O=C(O)CCCCCNC(c1ccccc1)c1ccccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H23NO4", + "mw": 341.41, + "polararea": 86.63, + "xlogp": 3.71, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "Nc1cc(C(=O)O)c(C(=O)N(CCO)CCC(=O)O)cc1S(=O)(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H16N2O9S", + "mw": 376.34, + "polararea": 195.53, + "xlogp": -0.88, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC1=C(C(=O)O)C(CCCC(=CC(=O)O)C(=O)O)=C(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H20O8", + "mw": 352.34, + "polararea": 149.2, + "xlogp": 2.22, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CCN(C)C(=O)C(NC(=O)O)C(O)(CC(=O)O)c1ccc(NC)cc1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H23N3O6", + "mw": 353.38, + "polararea": 139.2, + "xlogp": 0.51, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CC1=C(C(=O)O)C=CC(N)=NC(Nc2cccc(C(=O)O)c2)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H15N3O4", + "mw": 313.31, + "polararea": 125.01, + "xlogp": 1.97, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "C=C(OC1CCCC1)C(CC=CCCCCC(=O)O)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H27NO6", + "mw": 353.42, + "polararea": 112.93, + "xlogp": 2.62, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "O=CNc1scc([N+]([O-])(O)C(=O)O)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H6N2O7S", + "mw": 262.2, + "polararea": 146.99, + "xlogp": 0.89, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CC(C)(CO)C(C)(C(=O)O)c1cc(-c2ccccc2)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H22O5", + "mw": 342.39, + "polararea": 94.83, + "xlogp": 3.41, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COc1ccc(C(=O)O)c(C2=C(C3=CC(O)=C3C(=O)O)O2)c1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H10O8", + "mw": 318.24, + "polararea": 136.82, + "xlogp": 1.63, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "Cc1cc(C(=C(C#N)C(=O)O)c2cc(CO)c(C(=O)O)o2)ccc1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H13NO7", + "mw": 343.29, + "polararea": 151.99, + "xlogp": 1.89, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "Cc1c(C(=O)NC(CC(=O)O)(NCC(C)C(=O)O)C(=O)O)ncn1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H20N4O7", + "mw": 356.34, + "polararea": 170.85, + "xlogp": -0.98, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "O=C(O)C1=CC23C=CC(C(=O)O)(C=C2)C1C(=O)OC3", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H10O6", + "mw": 262.22, + "polararea": 100.9, + "xlogp": 0.37, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC1=CC(CC(=O)O)C(C(=O)O)C(C)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H14O4", + "mw": 210.23, + "polararea": 74.6, + "xlogp": 1.68, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "O=Cc1cc(CC(CO)(CCO)C(=O)O)c2cc(C(=O)O)ccc2c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H18O7", + "mw": 346.34, + "polararea": 132.13, + "xlogp": 1.34, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(C=O)N(CNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 106.94, + "xlogp": 0.21, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CC1CC(CC(=O)O)CCC1OCNC(C(=O)O)C(C)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO6", + "mw": 317.38, + "polararea": 116.09, + "xlogp": 0.91, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(CCC1C(C)(C)CCC(O)C1(C)CCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H36O5", + "mw": 356.5, + "polararea": 94.83, + "xlogp": 4.33, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(N)C(=O)N1CCC(C)C(CC(=O)C(CC(N)C(=O)O)C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27N3O6", + "mw": 357.41, + "polararea": 164.02, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "Cc1c(NC(OC(=O)O)C(=O)O)ncn1C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H17N3O9", + "mw": 359.29, + "polararea": 188.28, + "xlogp": 0.59, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "N#Cc1ccccc1-c1cc(C(=O)O)ccc1OC1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H15NO5", + "mw": 337.33, + "polararea": 107.62, + "xlogp": 3.17, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(O)(C(=CC(=O)O)C(=O)O)C(O)CNC(C)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H23NO9", + "mw": 361.35, + "polararea": 181.46, + "xlogp": -0.8, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "Cc1cc(C(=CC(=O)O)c2ccccc2)cc2c(C(=O)O)cccc12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C21H16O4", + "mw": 332.36, + "polararea": 74.6, + "xlogp": 4.36, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "O=C(O)CCCCN(C(C(=O)O)C(F)(F)F)C(F)(F)C(F)(F)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H12F7NO6", + "mw": 387.2, + "polararea": 115.14, + "xlogp": 1.87, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "O=CC=C(OC(=O)O)S1(=O)=C2C=C(C3CCC(C(=O)O)N3)C=C2C=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H15NO7S", + "mw": 365.36, + "polararea": 130.0, + "xlogp": 0.78, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CC(C)C(Nc1ccc(C=C(O)C(=O)NCC(=O)O)cc1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O6", + "mw": 336.34, + "polararea": 135.96, + "xlogp": 1.31, + "heavycnt": 24, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "COc1ccc(NC(=O)OCCCC(CC=CC(=O)O)C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H21NO7", + "mw": 351.36, + "polararea": 122.16, + "xlogp": 2.76, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "O=NC1CCC2=CC(C(=O)O)=CC21c1ccc(O)c(C(=O)O)c1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H13NO7", + "mw": 331.28, + "polararea": 144.49, + "xlogp": 1.91, + "heavycnt": 24, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "NC12C3=C4B=C(C(=O)O)OC45C(=O)N5C(C(=O)O)C4C5=C6N1C64C3=C52", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H6BN3O6", + "mw": 335.04, + "polararea": 132.94, + "xlogp": -2.87, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 2 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "O=C(O)CCCC(CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O7", + "mw": 234.2, + "polararea": 121.13, + "xlogp": 0.19, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "Cc1nnc2n1N1C(=Nc3cc(C(=O)O)c(O)c1c3)CN2.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H12N6O6", + "mw": 348.28, + "polararea": 173.4, + "xlogp": 0.95, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 8, + "rotbonds": 1 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=C(O)c1cccc(CC(NS(=O)(=O)C2=CC=COC=C2)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H15NO7S", + "mw": 365.36, + "polararea": 130.0, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "Nc1ccc(C(=O)O)cc1C(=O)NC(C(=O)O)c1ccc(C(=O)O)s1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H12N2O7S", + "mw": 364.34, + "polararea": 167.02, + "xlogp": 1.28, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccc(C(F)(F)F)c1C=NNC(C)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H15F3N2O5", + "mw": 360.29, + "polararea": 116.06, + "xlogp": 1.99, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "O=C(O)CNC(=O)c1cc(-c2ccccc2C(=O)O)c(C(=O)O)s1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H11NO7S", + "mw": 349.32, + "polararea": 141.0, + "xlogp": 1.63, + "heavycnt": 24, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "Cc1c2ccc(N)c(c2C(=O)O)c2cc3cc1c2c3NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H12N2O5", + "mw": 336.3, + "polararea": 129.72, + "xlogp": 2.63, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "O=C(O)NCCCOc1cc(C(=O)O)nc(N(O)O)n1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N4O7", + "mw": 288.22, + "polararea": 165.34, + "xlogp": -0.2, + "heavycnt": 20, + "hbonddonor": 5, + "hbondacc": 8, + "rotbonds": 7 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "O=C(O)CC1=CC2(NC3(C(=O)O)CC3)C(O)=CC=C(CC(=O)O)C2=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H17NO7", + "mw": 347.32, + "polararea": 144.16, + "xlogp": 1.13, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "C.CCCC(C)=C(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.48, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CNc1cc(C(=O)O)cc(N(C)c2cccc(C)c2C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H18N2O4", + "mw": 314.34, + "polararea": 89.87, + "xlogp": 3.2, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC(Oc1c(OCC(=O)O)cc(OC)c(OC)c1COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 120.75, + "xlogp": 1.56, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(C(=O)c1ccc(C(=O)O)cc1)=C(CCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H19NO7", + "mw": 349.34, + "polararea": 154.99, + "xlogp": 1.9, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(C)C(O)(C(=O)O)C(O)C(O)COC(=O)CC(C)(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O9", + "mw": 364.39, + "polararea": 161.59, + "xlogp": 0.0, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "O=C(O)CC1CCN(c2c3cccc2C(C(=O)O)=CCO3)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H19NO5", + "mw": 317.34, + "polararea": 87.07, + "xlogp": 2.24, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "Cc1cc(=O)n(CCC(CCCC(=O)O)C(=O)O)c(N)nc1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H19N3O6", + "mw": 325.32, + "polararea": 152.58, + "xlogp": -0.16, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "O=C(O)Cc1c(OCc2cccc(C(=O)O)c2)ccc2ccccc12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H16O5", + "mw": 336.34, + "polararea": 83.83, + "xlogp": 3.74, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)(O)C(NC(=O)CC(=O)O)C(C(=O)O)C(COC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H19NO11", + "mw": 365.29, + "polararea": 207.76, + "xlogp": -1.19, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CN(C(=O)C1(C(=O)O)CC1)c1cccc(C(=O)O)c1CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H15NO6", + "mw": 293.28, + "polararea": 115.14, + "xlogp": 0.7, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "O=C(O)c1cc(-c2ccccc2-c2ccccc2C(=O)O)ccc1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H14O5", + "mw": 334.33, + "polararea": 94.83, + "xlogp": 4.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CC(C)(C(=O)O)C(=O)N(CCCCC(=O)OOC(=O)CN)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22N2O9", + "mw": 362.34, + "polararea": 173.53, + "xlogp": -0.86, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 10 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "O=C(O)CNC(=O)c1cccc(-c2sc3ccccc3c2C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H13NO5S", + "mw": 355.37, + "polararea": 103.7, + "xlogp": 3.08, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CNC(=O)N(C)C(=O)NC(Cn1c(C)nc(O)c1C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17N5O7", + "mw": 343.3, + "polararea": 174.09, + "xlogp": -0.97, + "heavycnt": 24, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "O=C(O)Nc1ccc2cc1C=CC=C(C(=O)O)C=CNC(=O)C(=O)N2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H13N3O6", + "mw": 343.3, + "polararea": 144.83, + "xlogp": 1.38, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCc1ccc([N+](=O)[O-])c(N(C(=O)O)C(C(=O)O)C(N)CC)c1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H19N3O6", + "mw": 325.32, + "polararea": 147.0, + "xlogp": 1.83, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "Cc1ccc2c(c1)C(c1ccccc1C(=O)O)([SH](=O)=O)C=C2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H14O6S", + "mw": 358.37, + "polararea": 108.74, + "xlogp": 2.03, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "COc1c(C)c(C(=O)CC(=O)O)cc(C=CC(=O)O)c1OCCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H20O8", + "mw": 352.34, + "polararea": 130.36, + "xlogp": 1.52, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCNC(=S)Nc1ccc(C=C(O)C(=O)O)c2ccccc12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H16N2O5S", + "mw": 360.39, + "polararea": 118.89, + "xlogp": 2.58, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "O=C(O)CCNC(=O)c1[nH]sc(-c2cccs2)nc(C(=O)O)cc1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H13N3O6S2", + "mw": 383.41, + "polararea": 152.61, + "xlogp": 1.93, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "N#CC(=C1CCCCC1)c1c(C(=O)O)cccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H15NO4", + "mw": 285.3, + "polararea": 98.39, + "xlogp": 3.32, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCC=C(C(=O)O)C1(C(=O)O)NC2C=C3C4=CC3(C#N)C(F)=CC41O2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H13FN2O5", + "mw": 344.3, + "polararea": 119.65, + "xlogp": 1.17, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "NS(=O)(=O)c1cc2cn(C=CC(=O)O)c3ccccc3c-2c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H12N2O6S", + "mw": 360.35, + "polararea": 139.69, + "xlogp": 1.65, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCN(C(=O)CC(C)(CC(=O)O)C(=O)OC)c1ccc(C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H21NO7", + "mw": 351.36, + "polararea": 121.21, + "xlogp": 1.78, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=C1C[SH]2CC3=C(C(=O)O)C4=CC35CC3=CC2(C(=O)O)C45C(=C3)CN1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H15NO5S", + "mw": 357.39, + "polararea": 103.7, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "COc1ccc(NC(=O)CC(C(=O)O)(C(=O)O)c2ccccc2)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H17NO6", + "mw": 343.34, + "polararea": 112.93, + "xlogp": 2.13, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "Cc1cc(C)n2oc3c(C(=O)O)c4c(c(C(=O)O)c34)c(=O)occ2c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H11NO7", + "mw": 341.28, + "polararea": 122.36, + "xlogp": 2.81, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "O=C(O)Nc1cc(C(=O)O)c(OC(F)(F)F)c(-c2ccccc2)c1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H10F3NO5", + "mw": 341.24, + "polararea": 95.86, + "xlogp": 4.04, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "COC1CCC(C(=O)O)C(C(CCNC(=N)NCN)C(N)C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29N5O5", + "mw": 359.43, + "polararea": 183.78, + "xlogp": -1.05, + "heavycnt": 25, + "hbonddonor": 7, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "O=C(O)c1cccc(CNC(=O)c2cccc(C(=O)O)c2)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H13NO5", + "mw": 299.28, + "polararea": 103.7, + "xlogp": 2.01, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CN(CC(=O)O)CC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 94.91, + "xlogp": -0.95, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "NS(=O)(=O)c1c(NCC(=O)O)ccc(OC(=O)O)c1NCC=CC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H15N3O8S", + "mw": 373.34, + "polararea": 185.12, + "xlogp": 0.05, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 8, + "rotbonds": 9 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "O=C(O)CC(O)C1OC2CC3=CCCSC(C=CCC31)C=C2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H22O6S", + "mw": 366.44, + "polararea": 104.06, + "xlogp": 2.0, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "O=C(O)CC(NC1=S2CN12)c1cccc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H12N2O4S", + "mw": 280.31, + "polararea": 89.64, + "xlogp": 1.05, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)CCNCC(O)=C(NC(=O)CCCC1=CCCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H26N2O6", + "mw": 354.4, + "polararea": 135.96, + "xlogp": 1.69, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCOC(=O)CNC(=C(C)C(=O)O)c1cc(C(C)=O)cc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H19NO7", + "mw": 349.34, + "polararea": 130.0, + "xlogp": 1.56, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "Cc1nc(-c2cc(CC(=O)O)ccc2COCC(=O)O)cs1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H15NO5S", + "mw": 321.35, + "polararea": 96.72, + "xlogp": 2.35, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CC(=O)O)NC(=O)C(CC(=O)O)C(C)S(=O)C(C)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7S", + "mw": 337.39, + "polararea": 141.0, + "xlogp": -0.43, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "O=C(O)OCC1CC(O)C(n2c3cnc2=NC(SOC(=O)O)=NC=3)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C12H12N4O8S", + "mw": 372.32, + "polararea": 165.06, + "xlogp": -0.7, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 10, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_234313_summary.csv b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_234313_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..20b6656c5e2530f94255528cdef8475501fc5bdc --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/defog_local_edit_20260726_234313_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,O=C(O)CC1CCC2=C3C=CC=CC321.O=CO,234.25,1.99,74.6,2,2 +1,0,O=C(O)CC12OC1=C(O)C(=COC(=O)CC[SH](=O)=O)C(C(=O)O)=C2O,376.3,-0.66,188.03,5,7 +2,1,NC(CCC(=O)O)C(=O)O,147.13,-0.74,100.62,3,4 +3,1,CCCC(=C(O)C(=O)O)C(C(=O)O)C(=O)O,232.19,0.47,132.13,4,6 +4,0,,0.0,0.0,0.0,0,0 +5,1,CC(O)C1(O)C=CC2(C(=O)O)OC(OC(CC(=O)O)CC(=O)O)CC21,360.32,-0.81,170.82,5,8 +6,1,O=C(O)CCC(=O)C(=O)C(=O)O,174.11,-0.93,108.74,2,5 +7,1,CN(Cc1ccc(CC(C=O)NC(=O)CSOC(=O)O)cc1)C(=O)O,370.38,1.37,133.24,3,9 +8,0,CC12CC3CC4(OCC35C3=CS5=C34)C(C(=O)O)(NC(=O)O1)C2C(=O)O,365.36,0.29,122.16,3,2 +9,1,CC1(CNC(=O)C(=O)O)CCCC(C)(C(=O)O)CCC1,285.34,1.64,103.7,3,3 +10,1,Cc1ccc2ccc(C(=O)O)c(O)c2c1-c1ccc(O)cc1C(=O)O,338.32,3.62,115.06,4,3 +11,1,O=C(O)CCCCCNC(c1ccccc1)c1ccccc1C(=O)O,341.41,3.71,86.63,3,10 +12,0,,0.0,0.0,0.0,0,0 +13,1,Nc1cc(C(=O)O)c(C(=O)N(CCO)CCC(=O)O)cc1S(=O)(=O)O,376.34,-0.88,195.53,5,8 +14,1,CC1=C(C(=O)O)C(CCCC(=CC(=O)O)C(=O)O)=C(C(=O)O)CCC1,352.34,2.22,149.2,4,8 +15,0,CCN(C)C(=O)C(NC(=O)O)C(O)(CC(=O)O)c1ccc(NC)cc1,353.38,0.51,139.2,5,8 +16,1,CC1=C(C(=O)O)C=CC(N)=NC(Nc2cccc(C(=O)O)c2)=C1,313.31,1.97,125.01,4,4 +17,1,C=C(OC1CCCC1)C(CC=CCCCCC(=O)O)NC(=O)C(=O)O,353.42,2.62,112.93,3,11 +18,1,O=CNc1scc([N+]([O-])(O)C(=O)O)c1C(=O)O,262.2,0.89,146.99,4,4 +19,1,CC(C)(CO)C(C)(C(=O)O)c1cc(-c2ccccc2)ccc1C(=O)O,342.39,3.41,94.83,3,6 +20,0,COc1ccc(C(=O)O)c(C2=C(C3=CC(O)=C3C(=O)O)O2)c1O,318.24,1.63,136.82,4,5 +21,1,Cc1cc(C(=C(C#N)C(=O)O)c2cc(CO)c(C(=O)O)o2)ccc1O,343.29,1.89,151.99,4,5 +22,1,Cc1c(C(=O)NC(CC(=O)O)(NCC(C)C(=O)O)C(=O)O)ncn1C,356.34,-0.98,170.85,5,9 +23,0,O=C(O)C1=CC23C=CC(C(=O)O)(C=C2)C1C(=O)OC3,262.22,0.37,100.9,2,2 +24,1,CC1=CC(CC(=O)O)C(C(=O)O)C(C)=C1,210.23,1.68,74.6,2,3 +25,1,O=Cc1cc(CC(CO)(CCO)C(=O)O)c2cc(C(=O)O)ccc2c1,346.34,1.34,132.13,4,8 +26,1,CCCC(C(=O)O)C(C=O)N(CNC)C(=O)O,246.26,0.21,106.94,3,8 +27,0,,0.0,0.0,0.0,0,0 +28,1,CC1CC(CC(=O)O)CCC1OCNC(C(=O)O)C(C)CO,317.38,0.91,116.09,4,9 +29,1,CC(CCC1C(C)(C)CCC(O)C1(C)CCCCCC(=O)O)C(=O)O,356.5,4.33,94.83,3,10 +30,1,CC(N)C(=O)N1CCC(C)C(CC(=O)C(CC(N)C(=O)O)C(=O)O)C1,357.41,-0.72,164.02,4,8 +31,0,,0.0,0.0,0.0,0,0 +32,0,,0.0,0.0,0.0,0,0 +33,1,Cc1c(NC(OC(=O)O)C(=O)O)ncn1C(CCCC(=O)O)C(=O)O,359.29,0.59,188.28,5,10 +34,1,N#Cc1ccccc1-c1cc(C(=O)O)ccc1OC1CC(C(=O)O)C1,337.33,3.17,107.62,2,5 +35,1,CCCCC(C(=O)O)C(O)(C(=CC(=O)O)C(=O)O)C(O)CNC(C)=O,361.35,-0.8,181.46,6,11 +36,1,Cc1cc(C(=CC(=O)O)c2ccccc2)cc2c(C(=O)O)cccc12,332.36,4.36,74.6,2,4 +37,1,O=C(O)CCCCN(C(C(=O)O)C(F)(F)F)C(F)(F)C(F)(F)C(=O)O,387.2,1.87,115.14,3,10 +38,0,,0.0,0.0,0.0,0,0 +39,0,O=CC=C(OC(=O)O)S1(=O)=C2C=C(C3CCC(C(=O)O)N3)C=C2C=C1,365.36,0.78,130.0,3,5 +40,1,CC(C)C(Nc1ccc(C=C(O)C(=O)NCC(=O)O)cc1)C(=O)O,336.34,1.31,135.96,5,8 +41,1,COc1ccc(NC(=O)OCCCC(CC=CC(=O)O)C(=O)O)cc1,351.36,2.76,122.16,3,10 +42,1,O=NC1CCC2=CC(C(=O)O)=CC21c1ccc(O)c(C(=O)O)c1O,331.28,1.91,144.49,4,4 +43,0,NC12C3=C4B=C(C(=O)O)OC45C(=O)N5C(C(=O)O)C4C5=C6N1C64C3=C52,335.04,-2.87,132.94,3,2 +44,0,,0.0,0.0,0.0,0,0 +45,1,O=C(O)CCCC(CC(=O)O)OCC(=O)O,234.2,0.19,121.13,3,9 +46,0,Cc1nnc2n1N1C(=Nc3cc(C(=O)O)c(O)c1c3)CN2.O=C(O)O,348.28,0.95,173.4,5,1 +47,1,O=C(O)c1cccc(CC(NS(=O)(=O)C2=CC=COC=C2)C(=O)O)c1,365.36,1.24,130.0,3,7 +48,1,Nc1ccc(C(=O)O)cc1C(=O)NC(C(=O)O)c1ccc(C(=O)O)s1,364.34,1.28,167.02,5,6 +49,1,CCC(C(=O)O)(C(=O)O)c1cccc(C(F)(F)F)c1C=NNC(C)=O,360.29,1.99,116.06,3,6 +50,1,O=C(O)CNC(=O)c1cc(-c2ccccc2C(=O)O)c(C(=O)O)s1,349.32,1.63,141.0,4,6 +51,1,Cc1c2ccc(N)c(c2C(=O)O)c2cc3cc1c2c3NC(=O)C(=O)O,336.3,2.63,129.72,4,2 +52,0,,0.0,0.0,0.0,0,0 +53,0,O=C(O)NCCCOc1cc(C(=O)O)nc(N(O)O)n1,288.22,-0.2,165.34,5,7 +54,1,O=C(O)CC1=CC2(NC3(C(=O)O)CC3)C(O)=CC=C(CC(=O)O)C2=C1,347.32,1.13,144.16,5,7 +55,0,C.CCCC(C)=C(C(=O)O)C(=O)C(=O)O,216.23,1.48,91.67,2,5 +56,1,CNc1cc(C(=O)O)cc(N(C)c2cccc(C)c2C(=O)O)c1,314.34,3.2,89.87,3,5 +57,0,,0.0,0.0,0.0,0,0 +58,1,CCC(Oc1c(OCC(=O)O)cc(OC)c(OC)c1COC)C(=O)O,358.34,1.56,120.75,2,11 +59,1,NC(C(=O)c1ccc(C(=O)O)cc1)=C(CCCCCC(=O)O)C(=O)O,349.34,1.9,154.99,4,10 +60,1,CC(C)C(O)(C(=O)O)C(O)C(O)COC(=O)CC(C)(C)CCC(=O)O,364.39,0.0,161.59,5,11 +61,0,,0.0,0.0,0.0,0,0 +62,1,O=C(O)CC1CCN(c2c3cccc2C(C(=O)O)=CCO3)CC1,317.34,2.24,87.07,2,4 +63,1,Cc1cc(=O)n(CCC(CCCC(=O)O)C(=O)O)c(N)nc1=O,325.32,-0.16,152.58,3,8 +64,1,O=C(O)Cc1c(OCc2cccc(C(=O)O)c2)ccc2ccccc12,336.34,3.74,83.83,2,6 +65,1,CC(C)(O)C(NC(=O)CC(=O)O)C(C(=O)O)C(COC(=O)O)C(=O)O,365.29,-1.19,207.76,6,10 +66,1,CN(C(=O)C1(C(=O)O)CC1)c1cccc(C(=O)O)c1CO,293.28,0.7,115.14,3,5 +67,0,,0.0,0.0,0.0,0,0 +68,1,O=C(O)c1cc(-c2ccccc2-c2ccccc2C(=O)O)ccc1O,334.33,4.12,94.83,3,4 +69,1,CC(C)(C(=O)O)C(=O)N(CCCCC(=O)OOC(=O)CN)CC(=O)O,362.34,-0.86,173.53,3,10 +70,1,O=C(O)CNC(=O)c1cccc(-c2sc3ccccc3c2C(=O)O)c1,355.37,3.08,103.7,3,5 +71,0,,0.0,0.0,0.0,0,0 +72,1,CNC(=O)N(C)C(=O)NC(Cn1c(C)nc(O)c1C(=O)O)C(=O)O,343.3,-0.97,174.09,5,5 +73,0,O=C(O)Nc1ccc2cc1C=CC=C(C(=O)O)C=CNC(=O)C(=O)N2,343.3,1.38,144.83,5,2 +74,0,CCc1ccc([N+](=O)[O-])c(N(C(=O)O)C(C(=O)O)C(N)CC)c1,325.32,1.83,147.0,3,7 +75,1,Cc1ccc2c(c1)C(c1ccccc1C(=O)O)([SH](=O)=O)C=C2C(=O)O,358.37,2.03,108.74,3,4 +76,0,,0.0,0.0,0.0,0,0 +77,1,COc1c(C)c(C(=O)CC(=O)O)cc(C=CC(=O)O)c1OCCCO,352.34,1.52,130.36,3,10 +78,1,O=C(O)CCNC(=S)Nc1ccc(C=C(O)C(=O)O)c2ccccc12,360.39,2.58,118.89,5,6 +79,1,O=C(O)CCNC(=O)c1[nH]sc(-c2cccs2)nc(C(=O)O)cc1O,383.41,1.93,152.61,5,6 +80,1,N#CC(=C1CCCCC1)c1c(C(=O)O)cccc1C(=O)O,285.3,3.32,98.39,2,3 +81,0,CCC=C(C(=O)O)C1(C(=O)O)NC2C=C3C4=CC3(C#N)C(F)=CC41O2,344.3,1.17,119.65,3,4 +82,1,NS(=O)(=O)c1cc2cn(C=CC(=O)O)c3ccccc3c-2c1C(=O)O,360.35,1.65,139.69,3,4 +83,1,CCN(C(=O)CC(C)(CC(=O)O)C(=O)OC)c1ccc(C(=O)O)cc1,351.36,1.78,121.21,2,8 +84,1,O=C1C[SH]2CC3=C(C(=O)O)C4=CC35CC3=CC2(C(=O)O)C45C(=C3)CN1,357.39,0.53,103.7,4,2 +85,1,COc1ccc(NC(=O)CC(C(=O)O)(C(=O)O)c2ccccc2)cc1,343.34,2.13,112.93,3,7 +86,0,Cc1cc(C)n2oc3c(C(=O)O)c4c(c(C(=O)O)c34)c(=O)occ2c1,341.28,2.81,122.36,2,2 +87,0,O=C(O)Nc1cc(C(=O)O)c(OC(F)(F)F)c(-c2ccccc2)c1,341.24,4.04,95.86,3,4 +88,1,COC1CCC(C(=O)O)C(C(CCNC(=N)NCN)C(N)C(=O)O)C1,359.43,-1.05,183.78,7,9 +89,1,O=C(O)c1cccc(CNC(=O)c2cccc(C(=O)O)c2)c1,299.28,2.01,103.7,3,5 +90,1,CN(CC(=O)O)CC(=O)CC(=O)O,189.17,-0.95,94.91,2,6 +91,1,NS(=O)(=O)c1c(NCC(=O)O)ccc(OC(=O)O)c1NCC=CC=O,373.34,0.05,185.12,5,9 +92,0,O=C(O)CC(O)C1OC2CC3=CCCSC(C=CCC31)C=C2C(=O)O,366.44,2.0,104.06,3,4 +93,1,O=C(O)CC(NC1=S2CN12)c1cccc(C(=O)O)c1,280.31,1.05,89.64,3,5 +94,1,O=C(O)CCNCC(O)=C(NC(=O)CCCC1=CCCCC1)C(=O)O,354.4,1.69,135.96,5,11 +95,1,CCOC(=O)CNC(=C(C)C(=O)O)c1cc(C(C)=O)cc(C(=O)O)c1,349.34,1.56,130.0,3,8 +96,0,,0.0,0.0,0.0,0,0 +97,1,Cc1nc(-c2cc(CC(=O)O)ccc2COCC(=O)O)cs1,321.35,2.35,96.72,2,7 +98,1,CC(CC(=O)O)NC(=O)C(CC(=O)O)C(C)S(=O)C(C)CO,337.39,-0.43,141.0,4,10 +99,0,O=C(O)OCC1CC(O)C(n2c3cnc2=NC(SOC(=O)O)=NC=3)O1,372.32,-0.7,165.06,3,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/hard_s123.smi b/CupOFMoCA-PROTAC/results/ablation_all/hard_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..6d7b2fd75ec1e670fbd6890558e9e50783226202 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/hard_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED CO.CONC(=O)O.O=CO +DISCONNECTED CC.CCN.O=C(O)CCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +DISCONNECTED O=C(O)CC1C=CCCCCCCN1.O=C(O)CCCO +DISCONNECTED CCC.CCCC(=O)O.O=C(O)CO +DISCONNECTED CCC(=O)O.O=CCC(=O)O +DISCONNECTED CCC(C)C.O=C(O)CCC(=O)O +DISCONNECTED CC.O=C(O)CCCCCCCCCCC(=O)O +DISCONNECTED CC(=O)NCCNCCNC(=O)O.O=C(O)c1ccccc1 +DISCONNECTED C.C#CC(=O)O.O=C(O)CNCCO +DISCONNECTED C.CC(CCOCCC(=O)O)C(=O)O +DISCONNECTED N.N.O=CCCC1C(CCCCCCC(=O)O)C1C(=O)O +DISCONNECTED C.CCNCCCNC(=O)CCCCCC(C(=O)O)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCCC(=O)O.COCO +INVALID +DISCONNECTED C.CCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CC(C)C(=O)O +INVALID +DISCONNECTED CC.CCCC(=O)NOC(=O)O.O=CO +DISCONNECTED C.N.O=CC(=O)O.O=CO +DISCONNECTED C.COC.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCC(=O)O +DISCONNECTED CC(=O)O.N.NCC(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +DISCONNECTED CCCCCC.N.O=C(O)CC(=O)O +DISCONNECTED NCCC1CCCC1.O=C(O)CC(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +DISCONNECTED C=C(N)CCC(C(=O)O)C(C)C(=O)O.O +DISCONNECTED CCC(=O)O.CCC(=O)O +DISCONNECTED CC(=O)O.CC=O.CCCCCC(=O)O +DISCONNECTED C.CC.CC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCOC(C)=CC=C(C)C(=O)O +DISCONNECTED C#C.CCOCCO.O=C(O)CCC(=O)O +AssemblyReady CC(CCC(=O)O)=C(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CC(N)C(=O)O +INVALID +DISCONNECTED CC(OCCOCCN)C(=O)O.NCCC1C=NC(C(=O)O)=C1 +DISCONNECTED C=CC(=CC=CCCCCCCC(=O)O)CCCC.NCC(=O)O +AssemblyReady COCNOCCNCCOC(CCOC(=O)O)C(=O)O +DISCONNECTED C.CCC(=O)O.N.O=CNCC(=O)O +DISCONNECTED CC.CC.CC.O=C(O)CC(=O)O +DISCONNECTED CCCCCN1CCN1C(=O)O.CCN.O=CO +DISCONNECTED CC(=O)O.CCCCCC(CC)C(=O)O +DISCONNECTED C.C.CC(=O)O.CCC(=O)O +DISCONNECTED COCO.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady CCOC(CCCCCOCC(=O)O)C(=O)O +DISCONNECTED CC.CCC(CN)C(=O)O.CCCC(=O)O +DISCONNECTED CCC(=O)O.CCOC(COCCN)C(=O)O +DISCONNECTED CC(=O)O.NCCS.O=CCCC(=O)O +DISCONNECTED CCCC.CCCCC.O=C(O)CCCCC(=O)O +DISCONNECTED C.CN.O.O=CO.O=CO +INVALID +INVALID +DISCONNECTED CCCCCCC(=O)O.CCCCCCC(=O)O +DISCONNECTED C.C=CC.O=CO.O=CO +INVALID +DISCONNECTED CC(=O)O.CCC1(C(=O)O)CCN(CN)CC1 +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +DISCONNECTED C=C.CCC(=O)O.COCCOCC(=O)O +DISCONNECTED C.O=C(O)CCCCCCCC(=O)O +DISCONNECTED C=CC(=CC)C(=O)O.CC(=O)O +DISCONNECTED CCC(=O)O.CCCOC(COCCOCCOCC)OCC(=O)O +DISCONNECTED CC.CCOCCOCC(=O)O.O=C(O)CCOCCO +DISCONNECTED CCC(=O)O.CNCNCc1ncccc1C(=O)O +DISCONNECTED C.CCCCC.CO.O=C(O)CC(=O)O +DISCONNECTED CC(=O)NCCC(=O)O.O=C(O)C1CCN1 +DISCONNECTED C.C.CC(=O)O.NC(=O)O +DISCONNECTED CCC(C)(CCCC(=O)O)C(=O)O.CO +DISCONNECTED C.CC(=O)O.CC=CC(=O)O +AssemblyReady O=C(O)CCC(=O)NCCNC1CNC1C(=O)O +DISCONNECTED CCC(=O)O.COC(=O)O.O +DISCONNECTED C.CC.CC.N.O=C(O)CC(=O)O +DISCONNECTED CCN.O=C(O)CCCC(=O)O +DISCONNECTED CC.CC(=O)O.CCCCCC=O.O=CO +DISCONNECTED COC(=O)O.O=Cc1cn(COC(=O)O)nn1 +DISCONNECTED COCCC(=O)O.COCCNCCCC=O.O=CO +AssemblyReady O=C(O)CCCCCOCCOCCOCCOCCOCC(=O)O +DISCONNECTED CCCCCCN.O=CC(=O)O.O=CO +DISCONNECTED CCCCCCCCCC(=O)O.NCCCCCCCCCC(=O)O +DISCONNECTED N=NN(CCOCCO)C(N)=O.O=CO.O=CO +DISCONNECTED C.C=CC.N.O=CO.O=CO +DISCONNECTED CNC(=O)O.CO.O=CO +DISCONNECTED CC(=O)O.CCC(=O)NCCCCCCC(=O)O +DISCONNECTED CN.O=C(O)CCC(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.CCCCCC(C)=CCNC(C)=O +DISCONNECTED C#CCCOCCOCCOCC.O=C(O)COCC(=O)O +AssemblyReady O=C(O)C(CCC1CCCCCC1)C(=O)O +DISCONNECTED C.CC.N.O=CO.O=CO +DISCONNECTED CC(N)C(C(=O)O)=C(N)CCC(=O)O.CCO +DISCONNECTED COCCCC(=O)O.NCC(=O)O +DISCONNECTED C#CCNC(C)=O.O=C(O)CCCCCCCCC(=O)O +DISCONNECTED CCCC=O.O=C(O)CCCCCO.O=CO +DISCONNECTED CC.CC(C(=O)O)C(=O)O +DISCONNECTED C#CCC(=O)O.CCOCCCCCCOCCC(=O)O +DISCONNECTED CC.CC(=O)O.CCOCC(=O)O.N +DISCONNECTED CCCC.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_all/hard_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/hard_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..ae3b2a9e6c5b7cd7739210ecff780388b035f1ee --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/hard_s123_clean.smi @@ -0,0 +1,100 @@ +CO.CONC(=O)O.O=CO +CC.CCN.O=C(O)CCC(=O)O +C.CC(=O)O.O=CC(=O)O +O=C(O)CC1C=CCCCCCCN1.O=C(O)CCCO +CCC.CCCC(=O)O.O=C(O)CO +CCC(=O)O.O=CCC(=O)O +CCC(C)C.O=C(O)CCC(=O)O +CC.O=C(O)CCCCCCCCCCC(=O)O +CC(=O)NCCNCCNC(=O)O.O=C(O)c1ccccc1 +C.C#CC(=O)O.O=C(O)CNCCO +C.CC(CCOCCC(=O)O)C(=O)O +N.N.O=CCCC1C(CCCCCCC(=O)O)C1C(=O)O +C.CCNCCCNC(=O)CCCCCC(C(=O)O)C(=O)O +INVALID +CC(=O)O.CCCC(=O)O.COCO +INVALID +C.CCC(C(=O)O)C(=O)O +C.NCC(=NC(=O)O)C(=O)O +C.CC(=O)O.CC(C)C(=O)O +INVALID +CC.CCCC(=O)NOC(=O)O.O=CO +C.N.O=CC(=O)O.O=CO +C.COC.O=CO.O=CO +CCC(=O)O.CCC(=O)O +CC(=O)O.N.NCC(=O)O +C.CC(=O)O.CCC(=O)O +CCCCCC.N.O=C(O)CC(=O)O +NCCC1CCCC1.O=C(O)CC(=O)O +C.C=CC(=O)O.CC(=O)O +C=C(N)CCC(C(=O)O)C(C)C(=O)O.O +CCC(=O)O.CCC(=O)O +CC(=O)O.CC=O.CCCCCC(=O)O +C.CC.CC(=O)O.O=CO +CC(=O)O.CCOC(C)=CC=C(C)C(=O)O +C#C.CCOCCO.O=C(O)CCC(=O)O +CC(CCC(=O)O)=C(C(=O)O)C(=O)O +CC(=O)O.CC(N)C(=O)O +INVALID +CC(OCCOCCN)C(=O)O.NCCC1C=NC(C(=O)O)=C1 +C=CC(=CC=CCCCCCCC(=O)O)CCCC.NCC(=O)O +COCNOCCNCCOC(CCOC(=O)O)C(=O)O +C.CCC(=O)O.N.O=CNCC(=O)O +CC.CC.CC.O=C(O)CC(=O)O +CCCCCN1CCN1C(=O)O.CCN.O=CO +CC(=O)O.CCCCCC(CC)C(=O)O +C.C.CC(=O)O.CCC(=O)O +COCO.O=CO.O=CO +N.NC(=CC(=O)O)C(=O)O +CCOC(CCCCCOCC(=O)O)C(=O)O +CC.CCC(CN)C(=O)O.CCCC(=O)O +CCC(=O)O.CCOC(COCCN)C(=O)O +CC(=O)O.NCCS.O=CCCC(=O)O +CCCC.CCCCC.O=C(O)CCCCC(=O)O +C.CN.O.O=CO.O=CO +INVALID +INVALID +CCCCCCC(=O)O.CCCCCCC(=O)O +C.C=CC.O=CO.O=CO +INVALID +CC(=O)O.CCC1(C(=O)O)CCN(CN)CC1 +INVALID +C.CC=O.O=C(O)CC(=O)O +C=C.CCC(=O)O.COCCOCC(=O)O +C.O=C(O)CCCCCCCC(=O)O +C=CC(=CC)C(=O)O.CC(=O)O +CCC(=O)O.CCCOC(COCCOCCOCC)OCC(=O)O +CC.CCOCCOCC(=O)O.O=C(O)CCOCCO +CCC(=O)O.CNCNCc1ncccc1C(=O)O +C.CCCCC.CO.O=C(O)CC(=O)O +CC(=O)NCCC(=O)O.O=C(O)C1CCN1 +C.C.CC(=O)O.NC(=O)O +CCC(C)(CCCC(=O)O)C(=O)O.CO +C.CC(=O)O.CC=CC(=O)O +O=C(O)CCC(=O)NCCNC1CNC1C(=O)O +CCC(=O)O.COC(=O)O.O +C.CC.CC.N.O=C(O)CC(=O)O +CCN.O=C(O)CCCC(=O)O +CC.CC(=O)O.CCCCCC=O.O=CO +COC(=O)O.O=Cc1cn(COC(=O)O)nn1 +COCCC(=O)O.COCCNCCCC=O.O=CO +O=C(O)CCCCCOCCOCCOCCOCCOCC(=O)O +CCCCCCN.O=CC(=O)O.O=CO +CCCCCCCCCC(=O)O.NCCCCCCCCCC(=O)O +N=NN(CCOCCO)C(N)=O.O=CO.O=CO +C.C=CC.N.O=CO.O=CO +CNC(=O)O.CO.O=CO +CC(=O)O.CCC(=O)NCCCCCCC(=O)O +CN.O=C(O)CCC(=O)O +CC(=O)O.CCC(=O)O.CCCCCC(C)=CCNC(C)=O +C#CCCOCCOCCOCC.O=C(O)COCC(=O)O +O=C(O)C(CCC1CCCCCC1)C(=O)O +C.CC.N.O=CO.O=CO +CC(N)C(C(=O)O)=C(N)CCC(=O)O.CCO +COCCCC(=O)O.NCC(=O)O +C#CCNC(C)=O.O=C(O)CCCCCCCCC(=O)O +CCCC=O.O=C(O)CCCCCO.O=CO +CC.CC(C(=O)O)C(=O)O +C#CCC(=O)O.CCOCCCCCCOCCC(=O)O +CC.CC(=O)O.CCOCC(=O)O.N +CCCC.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_all/hard_s42.smi b/CupOFMoCA-PROTAC/results/ablation_all/hard_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..7cc963ae16f8d2bac6ccf29577c55ac64435b908 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/hard_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady O=C(O)CCNCNCCOCCOCCOCCC(=O)O +AssemblyReady O=C(O)CCCCCCCCCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED O=C(O)CCOCCOOCOCCO.O=C(O)CO +AssemblyReady CCOCCCN(CCN1CCC(C(=O)O)CC1)CC(=O)O +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CNCC(=O)O.O=CO +DISCONNECTED CCC.NCCCC(C(=O)O)C(=O)O +DISCONNECTED CN.O=C(O)CCCC(=O)O +AssemblyReady O=C(O)NCCCCCCNC(=O)O +AssemblyReady CCCCOCCCC(CCOCCCCCCC(=O)O)C(=O)O +DISCONNECTED O=C(O)CC(=O)O.O=C1CCCCCCCCCN1 +INVALID +DISCONNECTED C.C.CC(=O)O.CC(=O)O +DISCONNECTED CC=O.O=C(O)CC(=O)O +DISCONNECTED CC(C(=O)O)C(=O)O.CN +DISCONNECTED C.C.CCCCCCCCC(=O)O.CCOCCCCCCC(=O)O +DISCONNECTED CC(=O)O.CC(CC=O)C(=O)O.CCCC +DISCONNECTED NCC=O.O=CO.O=CO +DISCONNECTED C.CC(=O)O.CCC(C)C(=O)O +DISCONNECTED CCOOC.O=C(O)C(CO)C(=O)O +DISCONNECTED CCOC.NCCOCCOO.O=C(O)CC(=O)O +DISCONNECTED CCCCC1(C=O)CCN1CC.COCCOCCC(=O)O.O=CO +DISCONNECTED CCCNCNC(=O)O.O.O=CO +DISCONNECTED CC(=O)O.CC=C(CN)C(C(=O)O)=C(N)COCCOOC +DISCONNECTED C1COO1.CC(=O)O.CC=O.CCN.O=CO +DISCONNECTED CCO.O=C(O)CCCCOCCOCCOCC(=O)O +DISCONNECTED CC(=O)O.CCOCCC(=O)O.CCOCCOCCNC(=O)CO +DISCONNECTED C.CCC=O.CNC(=O)O.O=CO +DISCONNECTED O=C(O)NCCO.O=CO +DISCONNECTED CC.CCOCCOCCOCC(OCCC(=O)O)C(=O)O +DISCONNECTED CCCCC.CCOC(=O)O.O=CO +DISCONNECTED C=Cc1ccc(OCC)cc1.O=C(O)CCCOCCOCC(=O)O +DISCONNECTED CC.CCC.O=C(O)CC(=O)O +AssemblyReady O=C(O)COCCOCCOCCNC(=O)O +AssemblyReady O=CCC(=O)NCCCC(C(=O)O)C(=O)O +DISCONNECTED CC.CNC(C)=O.O=CO.O=CO +DISCONNECTED C.CCC(=O)O.CCCC(=O)O +AssemblyReady O=C(O)NCCNOCC(=O)C(=O)O +DISCONNECTED CCC(=O)O.CCOCCOCCOCCC(=O)O +DISCONNECTED O=C(O)CO.O=C(O)CO +DISCONNECTED C=C.CC.O=CO.O=CO +DISCONNECTED CCCCC.O=C(O)CCCCCN1CCC(C(=O)O)CC1 +DISCONNECTED C.CCNC(=O)O.O=CO +DISCONNECTED CCC(=O)O.CCC(=O)O.CCNCO +DISCONNECTED CC(CC(=O)O)C(=O)O.CNC(C)=O +DISCONNECTED CCC(=O)O.CCCOCNOCCNC(=O)O +DISCONNECTED CC(=O)O.CC(=O)O.CN +DISCONNECTED CC(=O)NCCCCC(=O)O.CCCCC(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +DISCONNECTED CC=O.O=C(O)CCCOCC(=O)O +DISCONNECTED CC(=O)O.CCCCC(=O)O +DISCONNECTED CCCCCC(=O)O.O=CCCC(=O)O +DISCONNECTED C.O=C(O)CCOCC(=O)O +DISCONNECTED CCOCCOCCOCCN.O=C(O)CC(=O)O +DISCONNECTED CCOCCOCCOCCOCCN.N.O=CCC(=O)O.O=CO +DISCONNECTED CCO.NCCCCCNC(=O)O.O=CO +DISCONNECTED CCNC1CC1O.O=CO.O=CO +DISCONNECTED CCCN.NC(=O)O.O=CO +DISCONNECTED CCOCCOC.O=C(O)CCCCCC(=O)O +DISCONNECTED C.NCC(CC(=O)O)C(=O)O +DISCONNECTED C.CCO.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCOCCOCCOCCOCCC(=O)O +AssemblyReady O=C(O)CCCCCCCCCC(=O)O +DISCONNECTED CC.CC(=O)O.NCN.O=C(O)CC(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O.N.N.O=CO +INVALID +AssemblyReady CNCN(CC(=O)O)C(C)C(=O)O +DISCONNECTED CCCCc1ccn(C)n1.CCOC(CC(=O)O)C(=O)O +DISCONNECTED CCCCC(=O)O.CCCCCNC(C)=O.COCCOCC(=O)O +AssemblyReady CC(C)OCC(C(=O)O)C(=O)O +DISCONNECTED CN1CCC(C(=O)O)CC1.O=C(O)CCCCCOC1CCNCC1 +DISCONNECTED CCC(=O)O.CCOCCOC.CCOCCOCC(=O)O +DISCONNECTED CCOCCOC.NC(C(=O)O)C(=O)O +DISCONNECTED C.CC(N)(C(=O)O)C(=O)O +DISCONNECTED C.CC.O.O=CO.O=CO +DISCONNECTED CCC(=O)N=CCOCC(=O)O.CCCO.O=C(O)CO +DISCONNECTED CNC.O=C(O)CC(=O)O +DISCONNECTED C.COCCOC(=O)O.O.O=CC(=O)O +DISCONNECTED CC(=O)O.CCOCCNC(=O)CC(=O)O +DISCONNECTED CNC(C)=O.COC.O=CO.O=CO +AssemblyReady COCCOCCNCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCNC(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O +DISCONNECTED C.O=C(O)CNCC(=O)O +DISCONNECTED CCC(=O)NCCCC(=O)O.O=C(O)COCCO +DISCONNECTED NC(=O)CCC(=O)O.O=C(O)CO +DISCONNECTED C.CCC.O=C(O)CC(=O)O +DISCONNECTED C.CCC.O=C(O)c1cc2c3cc1C(C(=O)O)N23 +DISCONNECTED C=CCCC(=O)O.CNC(=O)C(=O)O +DISCONNECTED CCOCCC(=O)O.O=C(O)OCCOCCOO +INVALID +DISCONNECTED C.CC.CCOCC(C)O.O=C(O)CC(=O)O +INVALID +AssemblyReady CC(OCCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CCC(=O)O +DISCONNECTED C.CC(=O)O.CCC(CC)NCC(=O)O +DISCONNECTED CC.CCC=O.O=CC(CCCCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_all/hard_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/hard_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..4535296cbc02bd0ffde4f6fb36dd7c9c611bced8 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/hard_s42_clean.smi @@ -0,0 +1,100 @@ +O=C(O)CCNCNCCOCCOCCOCCC(=O)O +O=C(O)CCCCCCCCCCC(=O)O +CC(N)=O.O=CO.O=CO +INVALID +O=C(O)CCOCCOOCOCCO.O=C(O)CO +CCOCCCN(CCN1CCC(C(=O)O)CC1)CC(=O)O +C.CCO.O=C(O)C(=O)O.O=CO +CCCC(C(=O)O)C(=O)O +C.CNCC(=O)O.O=CO +CCC.NCCCC(C(=O)O)C(=O)O +CN.O=C(O)CCCC(=O)O +O=C(O)NCCCCCCNC(=O)O +CCCCOCCCC(CCOCCCCCCC(=O)O)C(=O)O +O=C(O)CC(=O)O.O=C1CCCCCCCCCN1 +INVALID +C.C.CC(=O)O.CC(=O)O +CC=O.O=C(O)CC(=O)O +CC(C(=O)O)C(=O)O.CN +C.C.CCCCCCCCC(=O)O.CCOCCCCCCC(=O)O +CC(=O)O.CC(CC=O)C(=O)O.CCCC +NCC=O.O=CO.O=CO +C.CC(=O)O.CCC(C)C(=O)O +CCOOC.O=C(O)C(CO)C(=O)O +CCOC.NCCOCCOO.O=C(O)CC(=O)O +CCCCC1(C=O)CCN1CC.COCCOCCC(=O)O.O=CO +CCCNCNC(=O)O.O.O=CO +CC(=O)O.CC=C(CN)C(C(=O)O)=C(N)COCCOOC +C1COO1.CC(=O)O.CC=O.CCN.O=CO +CCO.O=C(O)CCCCOCCOCCOCC(=O)O +CC(=O)O.CCOCCC(=O)O.CCOCCOCCNC(=O)CO +C.CCC=O.CNC(=O)O.O=CO +O=C(O)NCCO.O=CO +CC.CCOCCOCCOCC(OCCC(=O)O)C(=O)O +CCCCC.CCOC(=O)O.O=CO +C=Cc1ccc(OCC)cc1.O=C(O)CCCOCCOCC(=O)O +CC.CCC.O=C(O)CC(=O)O +O=C(O)COCCOCCOCCNC(=O)O +O=CCC(=O)NCCCC(C(=O)O)C(=O)O +CC.CNC(C)=O.O=CO.O=CO +C.CCC(=O)O.CCCC(=O)O +O=C(O)NCCNOCC(=O)C(=O)O +CCC(=O)O.CCOCCOCCOCCC(=O)O +O=C(O)CO.O=C(O)CO +C=C.CC.O=CO.O=CO +CCCCC.O=C(O)CCCCCN1CCC(C(=O)O)CC1 +C.CCNC(=O)O.O=CO +CCC(=O)O.CCC(=O)O.CCNCO +CC(CC(=O)O)C(=O)O.CNC(C)=O +CCC(=O)O.CCCOCNOCCNC(=O)O +CC(=O)O.CC(=O)O.CN +CC(=O)NCCCCC(=O)O.CCCCC(=O)O +CC.CCC(=O)O.O=CO +CC=O.O=C(O)CCCOCC(=O)O +CC(=O)O.CCCCC(=O)O +CCCCCC(=O)O.O=CCCC(=O)O +C.O=C(O)CCOCC(=O)O +CCOCCOCCOCCN.O=C(O)CC(=O)O +CCOCCOCCOCCOCCN.N.O=CCC(=O)O.O=CO +CCO.NCCCCCNC(=O)O.O=CO +CCNC1CC1O.O=CO.O=CO +CCCN.NC(=O)O.O=CO +CCOCCOC.O=C(O)CCCCCC(=O)O +C.NCC(CC(=O)O)C(=O)O +C.CCO.O=CO.O=CO +CCC(=O)O.CCCOCCOCCOCCOCCC(=O)O +O=C(O)CCCCCCCCCC(=O)O +CC.CC(=O)O.NCN.O=C(O)CC(=O)O +C.CC(=O)O.CCC(=O)O.N.N.O=CO +INVALID +CNCN(CC(=O)O)C(C)C(=O)O +CCCCc1ccn(C)n1.CCOC(CC(=O)O)C(=O)O +CCCCC(=O)O.CCCCCNC(C)=O.COCCOCC(=O)O +CC(C)OCC(C(=O)O)C(=O)O +CN1CCC(C(=O)O)CC1.O=C(O)CCCCCOC1CCNCC1 +CCC(=O)O.CCOCCOC.CCOCCOCC(=O)O +CCOCCOC.NC(C(=O)O)C(=O)O +C.CC(N)(C(=O)O)C(=O)O +C.CC.O.O=CO.O=CO +CCC(=O)N=CCOCC(=O)O.CCCO.O=C(O)CO +CNC.O=C(O)CC(=O)O +C.COCCOC(=O)O.O.O=CC(=O)O +CC(=O)O.CCOCCNC(=O)CC(=O)O +CNC(C)=O.COC.O=CO.O=CO +COCCOCCNCCC(C(=O)O)C(=O)O +O=C(O)NCCOCCNC(=O)O +CC(=O)O.CCCC(=O)O +C.O=C(O)CNCC(=O)O +CCC(=O)NCCCC(=O)O.O=C(O)COCCO +NC(=O)CCC(=O)O.O=C(O)CO +C.CCC.O=C(O)CC(=O)O +C.CCC.O=C(O)c1cc2c3cc1C(C(=O)O)N23 +C=CCCC(=O)O.CNC(=O)C(=O)O +CCOCCC(=O)O.O=C(O)OCCOCCOO +INVALID +C.CC.CCOCC(C)O.O=C(O)CC(=O)O +INVALID +CC(OCCC(=O)O)C(=O)O +C.C.O=C(O)CCC(=O)O +C.CC(=O)O.CCC(CC)NCC(=O)O +CC.CCC=O.O=CC(CCCCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_all/hard_s456.smi b/CupOFMoCA-PROTAC/results/ablation_all/hard_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..a309bd55c2e53fcf190a2f1e91c774fa71b1bb81 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/hard_s456.smi @@ -0,0 +1,100 @@ +INVALID +DISCONNECTED CC(C(=O)O)C(=O)O.CCCCC.CCCCOCCOCCOC +DISCONNECTED C.CC(=O)O.CCC(=O)O +DISCONNECTED C.CC.CCOCC.O=C(O)C(=CO)C(=O)O +DISCONNECTED CC(=O)O.CC=O.CCC.NCC(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCOCCCCC(C)C(=O)O +DISCONNECTED CC.CCNC(=O)O.O=CO +DISCONNECTED COCCOCCOC.O=C(O)OCCOCCOCCO.O=CO +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +INVALID +AssemblyReady CC(CC(=O)O)C(C)C(=O)O +DISCONNECTED CCCCOCC.O=C(O)CCCNC(=O)O +DISCONNECTED CCCCCC.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCC(=O)O +DISCONNECTED CCC(=O)O.CCNC(=O)COCCOCC(=O)O +DISCONNECTED CCC(=O)NCC(=O)O.CCCCC(=O)O +INVALID +DISCONNECTED CC.CC(=O)O.CCCCCC.O=C(O)CCO +DISCONNECTED CCCNC(=O)O.O=CO +DISCONNECTED CC.CCCC(=O)NCC.O.O=CO.O=CO +DISCONNECTED CCn1cc(C=O)nn1.NCC(=O)O.O=CO +DISCONNECTED CC.CC.O.O=CO.O=CO +DISCONNECTED CC(=O)O.CC(=O)O.COCCOCCCN +AssemblyReady O=C(O)CCCCCCCOCCC(=O)O +INVALID +DISCONNECTED C1CCNCC1.CCCN.O=C(O)CCC(=O)O +DISCONNECTED CCn1nnc(CO)c1C(=O)O.COCC(=O)O +AssemblyReady CCOCCOCCOCC(C(=O)O)C(CC)C(=O)O +AssemblyReady CC(=O)NCCC(C(=O)O)C(=O)O +DISCONNECTED CC=O.CCCC(=O)O.O=CO +DISCONNECTED C.Cc1cn(C)nn1.O=CO.O=CO +DISCONNECTED CC.CC(=O)O.CC(=O)O +DISCONNECTED C=CC.NC(O)C(C(=O)O)C(=O)O +DISCONNECTED C#CCCCCCCCC(=O)O.CCOCCC(=O)O +DISCONNECTED CCC(=O)O.CCCC=O.CO.O=CO +DISCONNECTED CCC1(CC)CCNCC1.O=CCCC(=O)O.O=CO +DISCONNECTED CCCC(=O)CC.O=C(O)CCC(=O)O +DISCONNECTED CC.CC(C(=O)O)C(C)C(=O)O +DISCONNECTED CCn1cc(CCC(=O)O)nn1.O=CCOCCOCCO.O=CO +DISCONNECTED CCC(=O)O.CCC1=CC(OCCOCC(=O)O)CC=C1 +DISCONNECTED CC(=O)O.CC=O.NCCCCCC(=O)O +DISCONNECTED CCC(=O)O.CCC(=O)O.CCN +DISCONNECTED CC.CCOCCNC(=O)CCC(=O)O.CCOCCOCC(=O)O +DISCONNECTED CCOCCO.N.O=CO.O=CO +DISCONNECTED CC.CCC(C(=O)O)C(=O)O +DISCONNECTED NCCN.NCO.O=CCCNCCC(=O)O.O=CO +AssemblyReady CCCCCC(C)C(CCCCC(=O)O)C(=O)O +DISCONNECTED CCN.O=C(O)CC(=O)O +DISCONNECTED CCC.CCOCCOCC.O=C(O)COCC(=O)O +DISCONNECTED CCO.O=C(O)CC(=O)O +DISCONNECTED C.CCCCC(=O)O.CCCCC(=O)O.N +DISCONNECTED CC(=O)O.CC(=O)O.CCC +DISCONNECTED C.CCC(=O)O.CCCC(=O)O +INVALID +AssemblyReady O=C(O)NCCNC(=O)O +DISCONNECTED C#CCOCC(OCC(OCCOCC)C(=O)O)C(=O)O.CC +DISCONNECTED C1COCCO1.O=C(O)NCCOCCOCCOCCNC(=O)O +AssemblyReady NCC(CCCCCOCC(=O)O)C(=O)O +DISCONNECTED N.O=CCC(=O)O.O=CO +DISCONNECTED CC(N)=O.CCC(=O)O.CCCC(=O)O +INVALID +DISCONNECTED CCC(=O)O.O=C(O)CN1CCNCC1 +DISCONNECTED CC=O.CCCC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCCCCCCC(=O)O.CCCCN +DISCONNECTED CC.CC(=O)O.CC(=O)O +DISCONNECTED CCC(CC=O)n1cc(CCC(=O)O)nn1.O=CO +DISCONNECTED C.C.C.CC.O=CO.O=CO +DISCONNECTED CC.CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CCC1C(=O)O +DISCONNECTED CCCC(=O)NCC(C(=O)O)C(=O)O.CN +DISCONNECTED C.CC(=O)O.CCC(=O)O +INVALID +DISCONNECTED C.CC(=O)O.O.O=C(O)CO +DISCONNECTED C.COCCOCCOC.O.O=C(O)N1CCN(C(=O)O)CC1 +DISCONNECTED C.C.CC(=O)O.Cc1cc(O)c(C(=O)O)cc1C +DISCONNECTED CC(=O)O.CCN(CCCC(=O)O)C(=O)CCC=O +DISCONNECTED CC.N.O=C(O)CC(=O)O +DISCONNECTED CCCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.C.CC.O=CO.O=CO +AssemblyReady NCCC(=C(CC(=O)O)C(=O)O)C1COCCOCCO1 +DISCONNECTED CC.O=CCCCCC(=O)O.O=CO +DISCONNECTED CC(=O)O.CC(=O)O.NCC=O +DISCONNECTED CCCC.O=CCCCCCCC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCOCCOCCOCCC(=O)O +DISCONNECTED CCC(CC(=O)O)C(=O)O.N +DISCONNECTED C.CC.COCC(=O)O.NC(=O)CC(=O)O +DISCONNECTED CCCN.O=C(O)NCCO.O=CO +AssemblyReady O=C(O)C#CN1CCN(CC2OCC2OCC(=O)O)CC1 +DISCONNECTED C.CCN.O=C(O)CC(=O)O +DISCONNECTED CCOCCC(=O)O.NCC(=O)O +AssemblyReady NCCOCCNC(C(=O)O)C1(CC(=O)O)CCNCC1 +DISCONNECTED O=C(O)CCC(=O)O.c1nn2cc1CCCCCC2 +DISCONNECTED C.O=C(O)C#CCCC(=O)O +DISCONNECTED C.CCNCC.CN.O=C(O)CCC(=O)O +DISCONNECTED CCCNCC(=O)O.CCN(C)N=CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCO.O=CO +DISCONNECTED C.C.CC(CC(=O)O)C(=O)O +DISCONNECTED CC.CC1CO1.NC(=O)O.O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_all/hard_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/hard_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..3711539f3d9c32d9e74b7fa8f3650144d6dcde2f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/hard_s456_clean.smi @@ -0,0 +1,100 @@ +INVALID +CC(C(=O)O)C(=O)O.CCCCC.CCCCOCCOCCOC +C.CC(=O)O.CCC(=O)O +C.CC.CCOCC.O=C(O)C(=CO)C(=O)O +CC(=O)O.CC=O.CCC.NCC(=O)O +INVALID +CC(=O)O.CCC=O.CCOCCCCC(C)C(=O)O +CC.CCNC(=O)O.O=CO +COCCOCCOC.O=C(O)OCCOCCOCCO.O=CO +C.CC(=O)O.CCCCCC(=O)O +INVALID +CC(CC(=O)O)C(C)C(=O)O +CCCCOCC.O=C(O)CCCNC(=O)O +CCCCCC.O=CO.O=CO +CCC(=O)O.CCC(=O)O +CCC(=O)O.CCNC(=O)COCCOCC(=O)O +CCC(=O)NCC(=O)O.CCCCC(=O)O +INVALID +CC.CC(=O)O.CCCCCC.O=C(O)CCO +CCCNC(=O)O.O=CO +CC.CCCC(=O)NCC.O.O=CO.O=CO +CCn1cc(C=O)nn1.NCC(=O)O.O=CO +CC.CC.O.O=CO.O=CO +CC(=O)O.CC(=O)O.COCCOCCCN +O=C(O)CCCCCCCOCCC(=O)O +INVALID +C1CCNCC1.CCCN.O=C(O)CCC(=O)O +CCn1nnc(CO)c1C(=O)O.COCC(=O)O +CCOCCOCCOCC(C(=O)O)C(CC)C(=O)O +CC(=O)NCCC(C(=O)O)C(=O)O +CC=O.CCCC(=O)O.O=CO +C.Cc1cn(C)nn1.O=CO.O=CO +CC.CC(=O)O.CC(=O)O +C=CC.NC(O)C(C(=O)O)C(=O)O +C#CCCCCCCCC(=O)O.CCOCCC(=O)O +CCC(=O)O.CCCC=O.CO.O=CO +CCC1(CC)CCNCC1.O=CCCC(=O)O.O=CO +CCCC(=O)CC.O=C(O)CCC(=O)O +CC.CC(C(=O)O)C(C)C(=O)O +CCn1cc(CCC(=O)O)nn1.O=CCOCCOCCO.O=CO +CCC(=O)O.CCC1=CC(OCCOCC(=O)O)CC=C1 +CC(=O)O.CC=O.NCCCCCC(=O)O +CCC(=O)O.CCC(=O)O.CCN +CC.CCOCCNC(=O)CCC(=O)O.CCOCCOCC(=O)O +CCOCCO.N.O=CO.O=CO +CC.CCC(C(=O)O)C(=O)O +NCCN.NCO.O=CCCNCCC(=O)O.O=CO +CCCCCC(C)C(CCCCC(=O)O)C(=O)O +CCN.O=C(O)CC(=O)O +CCC.CCOCCOCC.O=C(O)COCC(=O)O +CCO.O=C(O)CC(=O)O +C.CCCCC(=O)O.CCCCC(=O)O.N +CC(=O)O.CC(=O)O.CCC +C.CCC(=O)O.CCCC(=O)O +INVALID +O=C(O)NCCNC(=O)O +C#CCOCC(OCC(OCCOCC)C(=O)O)C(=O)O.CC +C1COCCO1.O=C(O)NCCOCCOCCOCCNC(=O)O +NCC(CCCCCOCC(=O)O)C(=O)O +N.O=CCC(=O)O.O=CO +CC(N)=O.CCC(=O)O.CCCC(=O)O +INVALID +CCC(=O)O.O=C(O)CN1CCNCC1 +CC=O.CCCC(=O)O.O=CO +CC(=O)O.CCCCCCCC(=O)O.CCCCN +CC.CC(=O)O.CC(=O)O +CCC(CC=O)n1cc(CCC(=O)O)nn1.O=CO +C.C.C.CC.O=CO.O=CO +CC.CC(=CC(=O)O)C(=O)O +O=C(O)C1CCC1C(=O)O +CCCC(=O)NCC(C(=O)O)C(=O)O.CN +C.CC(=O)O.CCC(=O)O +INVALID +C.CC(=O)O.O.O=C(O)CO +C.COCCOCCOC.O.O=C(O)N1CCN(C(=O)O)CC1 +C.C.CC(=O)O.Cc1cc(O)c(C(=O)O)cc1C +CC(=O)O.CCN(CCCC(=O)O)C(=O)CCC=O +CC.N.O=C(O)CC(=O)O +CCCC(=O)O.CCCCCC(=O)O +C.C.CC.O=CO.O=CO +NCCC(=C(CC(=O)O)C(=O)O)C1COCCOCCO1 +CC.O=CCCCCC(=O)O.O=CO +CC(=O)O.CC(=O)O.NCC=O +CCCC.O=CCCCCCCC(=O)O.O=CO +CC(=O)O.CCOCCOCCOCCC(=O)O +CCC(CC(=O)O)C(=O)O.N +C.CC.COCC(=O)O.NC(=O)CC(=O)O +CCCN.O=C(O)NCCO.O=CO +O=C(O)C#CN1CCN(CC2OCC2OCC(=O)O)CC1 +C.CCN.O=C(O)CC(=O)O +CCOCCC(=O)O.NCC(=O)O +NCCOCCNC(C(=O)O)C1(CC(=O)O)CCNCC1 +O=C(O)CCC(=O)O.c1nn2cc1CCCCCC2 +C.O=C(O)C#CCCC(=O)O +C.CCNCC.CN.O=C(O)CCC(=O)O +CCCNCC(=O)O.CCN(C)N=CC(=O)O +CC(CCC(=O)O)C(=O)O +CC(=O)O.O=CCNCCO.O=CO +C.C.CC(CC(=O)O)C(=O)O +CC.CC1CO1.NC(=O)O.O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_all/results.csv b/CupOFMoCA-PROTAC/results/ablation_all/results.csv new file mode 100644 index 0000000000000000000000000000000000000000..b7a15a1cbc757fda9659685d06f72f5e1d44065c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/results.csv @@ -0,0 +1,16 @@ +cond,seed,asm_valid,sa_mean,mw_in_window,dm_mean +both,42,87,2.76,92,0.474 +both,123,80,2.73,96,0.517 +both,456,88,2.79,96,0.534 +hard,42,15,2.52,99,0.544 +hard,123,6,2.58,99,0.526 +hard,456,12,2.55,100,0.531 +soft,42,0,3.86,95,0.605 +soft,123,0,4.06,98,0.614 +soft,456,1,4.08,98,0.534 +accept_on,42,60,3.03,93,0.528 +accept_on,123,54,3.07,96,0.473 +accept_on,456,62,2.95,95,0.508 +base,42,82,3.80,46,0.537 +base,123,71,3.62,48,0.517 +base,456,83,3.38,52,0.537 diff --git a/CupOFMoCA-PROTAC/results/ablation_all/soft_s123.smi b/CupOFMoCA-PROTAC/results/ablation_all/soft_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..1b262db3c7296cce523e05c6d94b5489d2b2dfac --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/soft_s123.smi @@ -0,0 +1,100 @@ +Valid C=C1C=CC1=COCCCN +INVALID +INVALID +INVALID +INVALID +Valid CCC1CCCC(C)OCC1 +DISCONNECTED CCCC(NCC)C(O)N(C)C.O +Valid CC(C)C1(C)CCC2C(=O)CCCc3cn2c1n3 +DISCONNECTED CCCCCCCCCCCC12CC3=CC1=S(CC)C=C32.N +INVALID +Valid CCCCCC1COC1(CO)COC +DISCONNECTED C=C=O.CCNCCC(=CC(C)O)CNCCN(N)CC +INVALID +INVALID +Valid CCCC(CO)(N(C)O)N(C)C(C)C +DISCONNECTED C.N=C1NOC1CCC=O +DISCONNECTED C.COC(N)C(C)C(C)C +DISCONNECTED CCN(CCO)COO.CO +DISCONNECTED C.CCNCC(CC)OCC +DISCONNECTED C.COCCNCCCC1NNc2ccc(cc2N)O1 +INVALID +DISCONNECTED C.C.C=C=O.C=CCOO +DISCONNECTED CC(C)CC(C)(C)CN.O +Valid CCCOC(C)=COCC +DISCONNECTED C.C=CCC(C)C(C)C.O +DISCONNECTED C.C.C.C.C.CC=CCC +DISCONNECTED C.CCON=CC(C)=CCOC1CC1 +Valid CCCNN=CNC1(COC)CCC1C +INVALID +INVALID +DISCONNECTED C.C.C.C=C.CCCOC +Valid COC(C=O)OCCC1CCCCN1C +INVALID +Valid C=CC(C)C(C=C1N=C=CCCO1)=CC=O +DISCONNECTED C.C=C1COC(C#CN)(C(O)CC(C)O)O1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCCN1CCOCCCCCCN(C)CC1 +DISCONNECTED C.CC(OC(F)C(F)F)C(C)(C)CCO +Valid CCC(C)C(C)(N)C(C)OC +DISCONNECTED C.C.CCC(C)O.O.O=O +DISCONNECTED C.C.CCN(C)CC(C)C +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CCCC(C)(CC)CC.N +INVALID +INVALID +INVALID +DISCONNECTED C.C.NC1CCC2(CO2)C1 +INVALID +Valid CNC1CC1(C)C12CCN1C(C(C)O)COC2 +Valid C=C(NC)C(CC)=C(OC)C(=C)OO +Valid C=C(NCOC)C(C)CCO +DISCONNECTED C.C=C1C=NCON(CCOC)C(OC)=N1 +Valid CCOC(N)(C(O)CC)C(C)C(C)C +Valid CCC(N)=C1C(CCO)NN1C +Valid CC1CCC2C#CCN3CC(N4CCCC4)OC4(CN(CCC14)C2)C3 +INVALID +Valid CCCCC(=O)NC(C)C1CCCCC2CC21CO +Valid CC(O)C(C)C(C)CCCN(C)CCO +DISCONNECTED C.CCCCC(OCCO)OC(C)CCC +DISCONNECTED C.C.CCC1(C)C(=O)C1O +Valid NC1C=C(O)C1CCC1(O)CCCCC1 +DISCONNECTED C.COCCC1C=C(C)OC1 +INVALID +DISCONNECTED C.C=NCC(O)C(C)CC.O +INVALID +Valid CNC(N)CC(C)(CCN)NC +DISCONNECTED C.C.CCNCC1CCC1OC1OOC1=O +DISCONNECTED C.CNC(=O)C1(N(CCN)CCO)COC1C +INVALID +INVALID +DISCONNECTED C.C=NCC(C(C)CCC)C1CCNC1 +Valid CCCOCCOC1COC2CNCC[N+]([O-])(C(C)=O)C2COC1C +DISCONNECTED C.CCOCC1(O)CC(C)OCN1C(CC)=NO +DISCONNECTED CC.CCCCN(CC)CN +DISCONNECTED COCC(O)=C(C)OC.O +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCC1N(C(C)=O)CN2NCCC12CC +DISCONNECTED C.CCCN(CC)C(C)N +INVALID +DISCONNECTED C.CCCC(ON)C(CC)CO.O +Valid NCCC(O)N1CCC(CN2CCCC(=C3CNO3)C2)C1 +INVALID +Valid CCC(C)(C)C(=O)COC +INVALID +Valid CC(C)CNC(C)N(O)C(O)CCN +DISCONNECTED C.C.CC=C(O)C=COC diff --git a/CupOFMoCA-PROTAC/results/ablation_all/soft_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/soft_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..160fbde932946f5a7bb98f62a65e3d38f0d81fa9 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/soft_s123_clean.smi @@ -0,0 +1,100 @@ +C=C1C=CC1=COCCCN +INVALID +INVALID +INVALID +INVALID +CCC1CCCC(C)OCC1 +CCCC(NCC)C(O)N(C)C.O +CC(C)C1(C)CCC2C(=O)CCCc3cn2c1n3 +CCCCCCCCCCCC12CC3=CC1=S(CC)C=C32.N +INVALID +CCCCCC1COC1(CO)COC +C=C=O.CCNCCC(=CC(C)O)CNCCN(N)CC +INVALID +INVALID +CCCC(CO)(N(C)O)N(C)C(C)C +C.N=C1NOC1CCC=O +C.COC(N)C(C)C(C)C +CCN(CCO)COO.CO +C.CCNCC(CC)OCC +C.COCCNCCCC1NNc2ccc(cc2N)O1 +INVALID +C.C.C=C=O.C=CCOO +CC(C)CC(C)(C)CN.O +CCCOC(C)=COCC +C.C=CCC(C)C(C)C.O +C.C.C.C.C.CC=CCC +C.CCON=CC(C)=CCOC1CC1 +CCCNN=CNC1(COC)CCC1C +INVALID +INVALID +C.C.C.C=C.CCCOC +COC(C=O)OCCC1CCCCN1C +INVALID +C=CC(C)C(C=C1N=C=CCCO1)=CC=O +C.C=C1COC(C#CN)(C(O)CC(C)O)O1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.CCCN1CCOCCCCCCN(C)CC1 +C.CC(OC(F)C(F)F)C(C)(C)CCO +CCC(C)C(C)(N)C(C)OC +C.C.CCC(C)O.O.O=O +C.C.CCN(C)CC(C)C +INVALID +INVALID +INVALID +INVALID +INVALID +CCCC(C)(CC)CC.N +INVALID +INVALID +INVALID +C.C.NC1CCC2(CO2)C1 +INVALID +CNC1CC1(C)C12CCN1C(C(C)O)COC2 +C=C(NC)C(CC)=C(OC)C(=C)OO +C=C(NCOC)C(C)CCO +C.C=C1C=NCON(CCOC)C(OC)=N1 +CCOC(N)(C(O)CC)C(C)C(C)C +CCC(N)=C1C(CCO)NN1C +CC1CCC2C#CCN3CC(N4CCCC4)OC4(CN(CCC14)C2)C3 +INVALID +CCCCC(=O)NC(C)C1CCCCC2CC21CO +CC(O)C(C)C(C)CCCN(C)CCO +C.CCCCC(OCCO)OC(C)CCC +C.C.CCC1(C)C(=O)C1O +NC1C=C(O)C1CCC1(O)CCCCC1 +C.COCCC1C=C(C)OC1 +INVALID +C.C=NCC(O)C(C)CC.O +INVALID +CNC(N)CC(C)(CCN)NC +C.C.CCNCC1CCC1OC1OOC1=O +C.CNC(=O)C1(N(CCN)CCO)COC1C +INVALID +INVALID +C.C=NCC(C(C)CCC)C1CCNC1 +CCCOCCOC1COC2CNCC[N+]([O-])(C(C)=O)C2COC1C +C.CCOCC1(O)CC(C)OCN1C(CC)=NO +CC.CCCCN(CC)CN +COCC(O)=C(C)OC.O +INVALID +INVALID +INVALID +INVALID +C.CCC1N(C(C)=O)CN2NCCC12CC +C.CCCN(CC)C(C)N +INVALID +C.CCCC(ON)C(CC)CO.O +NCCC(O)N1CCC(CN2CCCC(=C3CNO3)C2)C1 +INVALID +CCC(C)(C)C(=O)COC +INVALID +CC(C)CNC(C)N(O)C(O)CCN +C.C.CC=C(O)C=COC diff --git a/CupOFMoCA-PROTAC/results/ablation_all/soft_s42.smi b/CupOFMoCA-PROTAC/results/ablation_all/soft_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..ab854a85197f3874cc9f27428a3d56b6eb138413 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/soft_s42.smi @@ -0,0 +1,100 @@ +Valid CCOCC1OCC12OCC2N1CCN(O)C(C)(CCN)C1 +DISCONNECTED C.COC(CCOCCO)C1OCC1OC +DISCONNECTED C.CCCC(=O)N(O)CC +DISCONNECTED C.CC=NC1NC(=O)C1C=CC=CO +Valid NCC1OCOCCOCONCOCCOC2=CC21 +INVALID +INVALID +DISCONNECTED C.C=C1CC(CC)CN1C +DISCONNECTED C.C.C1CCNCCNC1 +Valid CC1CC2C(C)C12CN(C)N=[N+](C)[O-] +DISCONNECTED C.C=CC(CN)CC(N)C=N +INVALID +INVALID +Valid C=C1C(CCCCCCC)c2ccc(cc2)CN1C +Valid OCC1CCCNCCC12C=CC=CC2 +INVALID +DISCONNECTED C.C.C.CC=O.O=CCO +DISCONNECTED C.CC(C)CC1C(O)N1C +INVALID +INVALID +DISCONNECTED C.C.C.C=CCC(C)CO +DISCONNECTED C.C.CCCCCCCCN.O +DISCONNECTED CCC(=N)CONC=C(C)CO.N=O +INVALID +INVALID +DISCONNECTED C.C.CN(C)C1C[N+]1([O-])C=O.CO +INVALID +DISCONNECTED CCC12CCN(C=COCCC(C)C1)CC2.N +INVALID +INVALID +DISCONNECTED C.C=CN1CC(C2CC2CC)C1C +Valid CCNC1CCC1CCN +INVALID +DISCONNECTED N.N=C(CNCC(O)ON)NCC=O +INVALID +DISCONNECTED CCCC(CCOC)OC.CN +DISCONNECTED C.CCCC1C(C)C2=C(OCNC=O)C(=O)N21 +DISCONNECTED C.C.CNCC(C)OCCCCN1CNC1 +DISCONNECTED C.C.CCC[N+]([O-])(CCO)OCC +DISCONNECTED C.CCC(CCCCN)C(C)=O +INVALID +Valid CCC(CN(C)C1CCCCC1)=S(=O)(CC)C(C)C +DISCONNECTED CCCC.COC.O=CO +Valid CCCCC(C)(CC)OC +DISCONNECTED C.CN(C)C(CCCN1CCOCC1)C1CCCCCN1C +INVALID +INVALID +DISCONNECTED C.COC(O)C(C)CCC=CC(N)=O +INVALID +DISCONNECTED C.CCCCN(C)CCC +Valid C=C(C)N(C)CC(CC)C(=CCCCCC)CO +DISCONNECTED C.CC.CC.CCN.N.N +DISCONNECTED C.C=NOCC1(OCC)CC1OCN +DISCONNECTED CC.CC(C)C=O.CC=O.O +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CCOC(CC)CCC1=C(OC)CO1.CO +Valid CCN(N)CC(COC)CC(C)=O +DISCONNECTED C.CCNC(COC)OC.O +INVALID +DISCONNECTED C.CCC(CC)C(C)C(C)C +DISCONNECTED CC(C)C.CCOC.N.O +Valid CC1CC(N)C(C(C)C2CC2)N(C)CCN(C)CCCC(=O)N1 +DISCONNECTED C.C.C=CCC1CCN(CC)CCC1C +INVALID +DISCONNECTED C=C.N=c1ccn(CCCOCCO)[nH]1 +DISCONNECTED C.COCCC(OCC1C#CCO1)c1nccn1CO +DISCONNECTED C.C.CCC(OOC)N1CC1CN +INVALID +INVALID +DISCONNECTED C.CCCC(O)CN1CC1CC +INVALID +INVALID +INVALID +DISCONNECTED C.C.C.C.CCNC(C)=O +DISCONNECTED C.C=CC(=O)NNCC.N +INVALID +INVALID +Valid CCCCCCC(C)N(COCC)OC +INVALID +Valid CCN(CC)C1C=CC(C)(OC)CC1 +INVALID +DISCONNECTED C.C=CC1CCCN(CC(C)O)C1 +DISCONNECTED C.C.C.CC.CCC(C)C +DISCONNECTED CCCC(C)(C)C(N)O.N +Valid CCCCCCCCCC(N)Nc1ccc(O)cc1 +INVALID +DISCONNECTED C.C=C(CC)NCCC.C=O +INVALID +INVALID +INVALID +Valid C=C(C)C(C)(CCC)OC +INVALID +INVALID +Valid C=C(C)CC(C)C(CC)=NN +INVALID +INVALID +Valid CCOCC1CNC(C(C)c2ccccc2)C1(CC)CC diff --git a/CupOFMoCA-PROTAC/results/ablation_all/soft_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/soft_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..c34c226394712bcad7a7fe12246b8c531416bc41 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/soft_s42_clean.smi @@ -0,0 +1,100 @@ +CCOCC1OCC12OCC2N1CCN(O)C(C)(CCN)C1 +C.COC(CCOCCO)C1OCC1OC +C.CCCC(=O)N(O)CC +C.CC=NC1NC(=O)C1C=CC=CO +NCC1OCOCCOCONCOCCOC2=CC21 +INVALID +INVALID +C.C=C1CC(CC)CN1C +C.C.C1CCNCCNC1 +CC1CC2C(C)C12CN(C)N=[N+](C)[O-] +C.C=CC(CN)CC(N)C=N +INVALID +INVALID +C=C1C(CCCCCCC)c2ccc(cc2)CN1C +OCC1CCCNCCC12C=CC=CC2 +INVALID +C.C.C.CC=O.O=CCO +C.CC(C)CC1C(O)N1C +INVALID +INVALID +C.C.C.C=CCC(C)CO +C.C.CCCCCCCCN.O +CCC(=N)CONC=C(C)CO.N=O +INVALID +INVALID +C.C.CN(C)C1C[N+]1([O-])C=O.CO +INVALID +CCC12CCN(C=COCCC(C)C1)CC2.N +INVALID +INVALID +C.C=CN1CC(C2CC2CC)C1C +CCNC1CCC1CCN +INVALID +N.N=C(CNCC(O)ON)NCC=O +INVALID +CCCC(CCOC)OC.CN +C.CCCC1C(C)C2=C(OCNC=O)C(=O)N21 +C.C.CNCC(C)OCCCCN1CNC1 +C.C.CCC[N+]([O-])(CCO)OCC +C.CCC(CCCCN)C(C)=O +INVALID +CCC(CN(C)C1CCCCC1)=S(=O)(CC)C(C)C +CCCC.COC.O=CO +CCCCC(C)(CC)OC +C.CN(C)C(CCCN1CCOCC1)C1CCCCCN1C +INVALID +INVALID +C.COC(O)C(C)CCC=CC(N)=O +INVALID +C.CCCCN(C)CCC +C=C(C)N(C)CC(CC)C(=CCCCCC)CO +C.CC.CC.CCN.N.N +C.C=NOCC1(OCC)CC1OCN +CC.CC(C)C=O.CC=O.O +INVALID +INVALID +INVALID +INVALID +CCOC(CC)CCC1=C(OC)CO1.CO +CCN(N)CC(COC)CC(C)=O +C.CCNC(COC)OC.O +INVALID +C.CCC(CC)C(C)C(C)C +CC(C)C.CCOC.N.O +CC1CC(N)C(C(C)C2CC2)N(C)CCN(C)CCCC(=O)N1 +C.C.C=CCC1CCN(CC)CCC1C +INVALID +C=C.N=c1ccn(CCCOCCO)[nH]1 +C.COCCC(OCC1C#CCO1)c1nccn1CO +C.C.CCC(OOC)N1CC1CN +INVALID +INVALID +C.CCCC(O)CN1CC1CC +INVALID +INVALID +INVALID +C.C.C.C.CCNC(C)=O +C.C=CC(=O)NNCC.N +INVALID +INVALID +CCCCCCC(C)N(COCC)OC +INVALID +CCN(CC)C1C=CC(C)(OC)CC1 +INVALID +C.C=CC1CCCN(CC(C)O)C1 +C.C.C.CC.CCC(C)C +CCCC(C)(C)C(N)O.N +CCCCCCCCCC(N)Nc1ccc(O)cc1 +INVALID +C.C=C(CC)NCCC.C=O +INVALID +INVALID +INVALID +C=C(C)C(C)(CCC)OC +INVALID +INVALID +C=C(C)CC(C)C(CC)=NN +INVALID +INVALID +CCOCC1CNC(C(C)c2ccccc2)C1(CC)CC diff --git a/CupOFMoCA-PROTAC/results/ablation_all/soft_s456.smi b/CupOFMoCA-PROTAC/results/ablation_all/soft_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..b247cd98c4edea42ad98c875cd764644179e6b83 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/soft_s456.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +DISCONNECTED C.CCCCCC.COO +Valid COCCCCC(OC)C(CO)CNC(C)O +INVALID +INVALID +INVALID +DISCONNECTED C.CCC(C(C)O)C(C)NC +DISCONNECTED CCCCCOCC(CCOC)(OCCOC)C(COCC)OC.O +INVALID +INVALID +INVALID +DISCONNECTED COCCC(C)CC12CC3(C)CN1CCC32.N +DISCONNECTED C.CCC(=O)C(CC)CCO.N +Valid CNC1C2CCNC21OC +DISCONNECTED C.CC1CCC2CC23CC=CC2(CC2)N(O1)C(=O)C3 +Valid CCCOC(=O)CCC(O)C(C)(C)C(C)C +DISCONNECTED C.CCCCCCCN(C)CC.O=CC=O +INVALID +DISCONNECTED C.C=C1CCC23CC2(C)N13 +DISCONNECTED C.CC=CC1(CC)C(CC)N1CCCC(C)C +INVALID +DISCONNECTED C.C.COC(N)CCCCN +INVALID +INVALID +DISCONNECTED C.COCCC(OCCOCCO)C1COCCOCCOCCO1 +AssemblyReady NCC1OCCCC1C(OCC=O)OOCC=O +INVALID +INVALID +INVALID +DISCONNECTED CC(O)C(C)OCN.N.N=C=O +Valid C=CC=C(N=C)NC(C)C(CC)NC +DISCONNECTED C.C.CC(C)C(C)CCN +Valid CCOC1CC2CCCCCC2C1 +INVALID +Valid C=C(C(CO)CC(C)CCC=O)N(C)O +DISCONNECTED C.CCOCCOCCCOC(CCN)CCOCC +DISCONNECTED CCC.CCCCCOC=C=NOCC +DISCONNECTED C.CCN(C)CC(CN)OO.O +INVALID +Valid CC#CCCC1C2CN(CCNC(=O)CNCC)CC12C +INVALID +INVALID +INVALID +INVALID +Valid CCCCC1(C)C(O)C1CN +INVALID +Valid COCCOCCC(C)C1(O)CCCC(C)C1C +DISCONNECTED C.NNC(=CCCO)N=S +Valid CCCOCC(N)C(COCCCCCO)OCCC +DISCONNECTED C.C.C.CN=CNN.CO +DISCONNECTED C.C.CO.COC1NCCCCCNC1N +DISCONNECTED C.C.CCOC.COC.N.O +DISCONNECTED C.C.C.CCOC(CO)C(C)C +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C=NC(=CC=CC)C(C)C1CCNCC1 +DISCONNECTED C.C.C.C=C(CCC)NC +INVALID +INVALID +INVALID +DISCONNECTED C.C.CCC1CC(NC)C1CC +DISCONNECTED C.CCC1CCC2COCC3=C(CCCC31)CCO2 +INVALID +INVALID +DISCONNECTED C.CCC=C(C)CC(C)CC +INVALID +DISCONNECTED C.CCC(C)(C)C(C)(C)C +INVALID +DISCONNECTED C.CCCC(C)(CO)OC +INVALID +Valid CC1=CC1OCC(C)(C)CO +INVALID +DISCONNECTED C.CN(CCCCCCNC(=O)C=O)C(=O)C=O +DISCONNECTED C.C=C(OCC)C(=CC)OC(CC)C(=O)OCCO +INVALID +DISCONNECTED C.C.CCC(C)C(CCN)CCO.O +INVALID +INVALID +DISCONNECTED C.CC(=O)CCCC(=O)NCCN.O +INVALID +INVALID +INVALID +Valid CCC(OCCOC)=C(C)N +INVALID +INVALID +Valid CCCN1CCC(C)C2=C(N)C3C4CCN(C=C2)C31OC4 +DISCONNECTED C.CCC(O)N=NC(C)=CN +INVALID +INVALID +Valid CN1CCC2=NOCC3=S4(C)=C(C=CC=C24)C(C3)C1 +INVALID +INVALID +Valid COC1=c2c(=O)c3cn4n(cc2cc3-4)CCC1 +Valid C=CC(C)C(C)CC(C)C +DISCONNECTED C.C=C(C(C)OC)N(CC)C(=O)CS +DISCONNECTED C.COC(C)C(O)C(O)CN +DISCONNECTED CNC(C)=CC1C(C)C1C1(O)CN1.O diff --git a/CupOFMoCA-PROTAC/results/ablation_all/soft_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_all/soft_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..7248c364fcbf2de7cf34f95b6e4e6c85ba7a5008 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_all/soft_s456_clean.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +C.CCCCCC.COO +COCCCCC(OC)C(CO)CNC(C)O +INVALID +INVALID +INVALID +C.CCC(C(C)O)C(C)NC +CCCCCOCC(CCOC)(OCCOC)C(COCC)OC.O +INVALID +INVALID +INVALID +COCCC(C)CC12CC3(C)CN1CCC32.N +C.CCC(=O)C(CC)CCO.N +CNC1C2CCNC21OC +C.CC1CCC2CC23CC=CC2(CC2)N(O1)C(=O)C3 +CCCOC(=O)CCC(O)C(C)(C)C(C)C +C.CCCCCCCN(C)CC.O=CC=O +INVALID +C.C=C1CCC23CC2(C)N13 +C.CC=CC1(CC)C(CC)N1CCCC(C)C +INVALID +C.C.COC(N)CCCCN +INVALID +INVALID +C.COCCC(OCCOCCO)C1COCCOCCOCCO1 +NCC1OCCCC1C(OCC=O)OOCC=O +INVALID +INVALID +INVALID +CC(O)C(C)OCN.N.N=C=O +C=CC=C(N=C)NC(C)C(CC)NC +C.C.CC(C)C(C)CCN +CCOC1CC2CCCCCC2C1 +INVALID +C=C(C(CO)CC(C)CCC=O)N(C)O +C.CCOCCOCCCOC(CCN)CCOCC +CCC.CCCCCOC=C=NOCC +C.CCN(C)CC(CN)OO.O +INVALID +CC#CCCC1C2CN(CCNC(=O)CNCC)CC12C +INVALID +INVALID +INVALID +INVALID +CCCCC1(C)C(O)C1CN +INVALID +COCCOCCC(C)C1(O)CCCC(C)C1C +C.NNC(=CCCO)N=S +CCCOCC(N)C(COCCCCCO)OCCC +C.C.C.CN=CNN.CO +C.C.CO.COC1NCCCCCNC1N +C.C.CCOC.COC.N.O +C.C.C.CCOC(CO)C(C)C +INVALID +INVALID +INVALID +INVALID +C.C=NC(=CC=CC)C(C)C1CCNCC1 +C.C.C.C=C(CCC)NC +INVALID +INVALID +INVALID +C.C.CCC1CC(NC)C1CC +C.CCC1CCC2COCC3=C(CCCC31)CCO2 +INVALID +INVALID +C.CCC=C(C)CC(C)CC +INVALID +C.CCC(C)(C)C(C)(C)C +INVALID +C.CCCC(C)(CO)OC +INVALID +CC1=CC1OCC(C)(C)CO +INVALID +C.CN(CCCCCCNC(=O)C=O)C(=O)C=O +C.C=C(OCC)C(=CC)OC(CC)C(=O)OCCO +INVALID +C.C.CCC(C)C(CCN)CCO.O +INVALID +INVALID +C.CC(=O)CCCC(=O)NCCN.O +INVALID +INVALID +INVALID +CCC(OCCOC)=C(C)N +INVALID +INVALID +CCCN1CCC(C)C2=C(N)C3C4CCN(C=C2)C31OC4 +C.CCC(O)N=NC(C)=CN +INVALID +INVALID +CN1CCC2=NOCC3=S4(C)=C(C=CC=C24)C(C3)C1 +INVALID +INVALID +COC1=c2c(=O)c3cn4n(cc2cc3-4)CCC1 +C=CC(C)C(C)CC(C)C +C.C=C(C(C)OC)N(CC)C(=O)CS +C.COC(C)C(O)C(O)CN +CNC(C)=CC1C(C)C1C1(O)CN1.O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/AGGREGATE.txt b/CupOFMoCA-PROTAC/results/ablation_targets/AGGREGATE.txt new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..6f11dd5461b51f1f22d6675bdfd5de990d663bc4 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.C.C.N.O.O=CO.O=CO +AssemblyReady CCC(CC)C(CC(=O)O)C(=O)O +DISCONNECTED CCC(=O)O.O=CC(=O)O +AssemblyReady CCOCC(=C(CCN)CC(=O)O)C(C)(OCC)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +DISCONNECTED C.C.CO.O.O=CO.O=CO +AssemblyReady CCc1occ(C(=O)O)c1C(=O)O +DISCONNECTED C.C.C.C.CCC(=O)O.CCNOC.O.O=CO +AssemblyReady CC(=O)NC(CCn1c(=O)ccn1CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(N)(CCC(=O)O)C(=O)O +DISCONNECTED C.O=CO.O=CO.OCCC(O)OO +AssemblyReady CC(C)(C(=O)O)C(=CCCCCC(=O)O)OC1CC(O)C1 +AssemblyReady CCCCC(O)(CCCCCN1CC(C(=O)O)C1)CC(=O)O +INVALID +AssemblyReady O=C(O)CCCOCCOCC(=O)O +DISCONNECTED CC(=O)O.CC(O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CC.CC(=O)O.NC(=O)O +AssemblyReady O=C(O)CCCC(=O)C(=O)O +DISCONNECTED C.C.C.CCOC1COO1.O=CO.O=CO.OCCO +DISCONNECTED C.C.C.CC1=CCC1.O=C(O)O.O=CO +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +DISCONNECTED CC(C)O.O=CO.O=CO +DISCONNECTED COC(=O)O.N.O.O=CO +AssemblyReady CNC(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED CCC.CCOC.N.O=CO.O=CO +DISCONNECTED CCC(C)=C(C)OC(=O)O.CN.O=CO +DISCONNECTED C.C.N.N.O=CO.O=CO +DISCONNECTED C=C(C)C.CCC.N.O.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +DISCONNECTED C=NC(C)C.CC.O=C(O)NO.O=CO +DISCONNECTED C.C.CO.O=CO.O=CO +AssemblyReady COC(C(=O)O)=C(C)C(C)=C(C)CC(=O)O +AssemblyReady O=C(O)CC#CC1(CC(=O)O)CCCCC1 +DISCONNECTED C.C=C=C.CC1CC1.O=CO.O=CO +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(C)CC(=O)C=CCC(N)CC(COCC(=O)O)CC(=O)O +AssemblyReady CC(=O)CN(CCC(=CCCOC(C)C)NCC(=O)O)CC(=O)O +AssemblyReady CCC(C)OC(C(=O)O)C1COCCN=NN(C(=O)O)C1 +AssemblyReady CCCC(N)CC(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.CC.CO.O=CO.O=CO +DISCONNECTED C.CNNC.COCC(=O)O.N.N.NO.O=CO +DISCONNECTED CC(C)C(=O)O.N.O=C(O)C1CC1.OF +AssemblyReady CCCC(C)(C(=O)O)C(=O)O +DISCONNECTED C.COC.O=CO.O=CO +AssemblyReady O=NC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(CCCCC(=O)O)CCOCC(=O)O +AssemblyReady CCCCC(CCC(=O)O)OCCC(=O)O +INVALID +AssemblyReady O=C(O)CCCCNC(=O)CCC(=O)O +AssemblyReady COCCCCN(CCCC(=O)O)CCCC(=O)O +DISCONNECTED C.C.N.O=C(O)O.O=CO +INVALID +AssemblyReady CCOCCC(CC(=O)O)=C(CC)CCCC(=O)O +AssemblyReady COc1c(CCC(=O)O)cc(O)c(C(=O)O)c1C +DISCONNECTED C.CC.O.O=CO.O=CO +DISCONNECTED O=C(O)N1CCOCCO1.O=CO.O=CO +DISCONNECTED C.CCC1CC1C.CO.N.NC(=O)O.O=CO +INVALID +DISCONNECTED CC=O.N.O=C(O)CC(=O)O +AssemblyReady C=C(N)CN(CCCCC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CCCC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(CO)CC(=O)O +AssemblyReady CCCNC(=O)C(=O)CCOCCCCCCC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCCCCCOCC1CC(C(=O)O)C1 +AssemblyReady NC=CNNC(CN1CCN(C(=O)O)CC1)C(=O)O +AssemblyReady CC1CCCC(CCC(=O)O)(C(=O)O)C1 +DISCONNECTED CCC1CC1=O.CNNCC(=O)O.O=CO +DISCONNECTED C.C.C.C.O=CO.O=CO +AssemblyReady O=C(O)CCN1CCCCCC1C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(C)=C(C=C(NCCCC(=O)O)C(=O)O)CN +DISCONNECTED C.CC(=O)O.COC(=O)O.O +AssemblyReady NCCN(C=O)C(C(=O)O)C(=O)O +AssemblyReady COCC(CC(=O)O)CC(=O)O +AssemblyReady CC(C)=C(C)OC(CCC(=O)O)CC(=O)O +DISCONNECTED C=C=C(C)C(=C)NC.O.O=C(O)O.O=C(O)O +DISCONNECTED C.C.C.CC.CC1CCN1.CCO.O.O=CO.O=CO +AssemblyReady CCCOCOC1COC(COCC(=O)O)CCC(C)C1(C)C(=O)O +AssemblyReady CCC(CCC(=O)O)COC(=O)C(=O)O +AssemblyReady COC(CCCCC=C(N)CCCCCCO)=C(CC(=O)O)C(=O)O +AssemblyReady CC(C)(CCCCC(=O)O)CC(C(=O)O)N1CC1 +DISCONNECTED C.C=CN.N.O=CO.O=CO +DISCONNECTED C.NC(=O)O.NO.O=CO +DISCONNECTED C.C.CC(O)CCO.CCON.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady C=CCOC(C=c1ccccc1=CC)=C(CC(=O)O)C(=O)O +AssemblyReady CCCCCCCC(COC(CO)C(=O)O)=C(O)CC(=O)O +AssemblyReady CCN1CCCCC(C(=O)O)(C(=O)O)CC1 +DISCONNECTED C.C.C.N.O=CO.O=CO +DISCONNECTED CC(=O)O.CC(O)ON.CCNO.O.O=CO +AssemblyReady O=C(O)CC(CCC(O)O)C(=O)O +AssemblyReady COCC1(CCCO)CC(C(=O)O)(N(C)CCC(=O)O)C1 +DISCONNECTED CC.CC.CCCC(C)C.N.O=CO.O=CO +DISCONNECTED C.C.C.C.O=CO.O=CO +AssemblyReady CCc1c(C)cc(CCCNC)c(C(=O)O)c1CC(=O)O +DISCONNECTED C.C.CNC(=O)O.N.N.N.O.O=CO +DISCONNECTED C.C.C.N.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..2356d54f6d6e69a08545c375b5af67e45a34b389 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s123_clean.smi @@ -0,0 +1,100 @@ +C.C.C.N.O.O=CO.O=CO +CCC(CC)C(CC(=O)O)C(=O)O +CCC(=O)O.O=CC(=O)O +CCOCC(=C(CCN)CC(=O)O)C(C)(OCC)C(=O)O +O=C(O)CCCCCCCCC(=O)O +C.C.CO.O.O=CO.O=CO +CCc1occ(C(=O)O)c1C(=O)O +C.C.C.C.CCC(=O)O.CCNOC.O.O=CO +CC(=O)NC(CCn1c(=O)ccn1CCCC(=O)O)C(=O)O +CCCCC(N)(CCC(=O)O)C(=O)O +C.O=CO.O=CO.OCCC(O)OO +CC(C)(C(=O)O)C(=CCCCCC(=O)O)OC1CC(O)C1 +CCCCC(O)(CCCCCN1CC(C(=O)O)C1)CC(=O)O +INVALID +O=C(O)CCCOCCOCC(=O)O +CC(=O)O.CC(O)C(=O)O +CCCC(C(=O)O)C(=O)O +C.CC.CC(=O)O.NC(=O)O +O=C(O)CCCC(=O)C(=O)O +C.C.C.CCOC1COO1.O=CO.O=CO.OCCO +C.C.C.CC1=CCC1.O=C(O)O.O=CO +CC(=O)O.NC(=O)C(=O)O +CC(C)O.O=CO.O=CO +COC(=O)O.N.O.O=CO +CNC(CC(=O)O)C(=O)O +CC(CCC(=O)O)C(=O)O +CCC.CCOC.N.O=CO.O=CO +CCC(C)=C(C)OC(=O)O.CN.O=CO +C.C.N.N.O=CO.O=CO +C=C(C)C.CCC.N.O.O=CO.O=CO +CCC(CC(=O)O)C(=O)O +C=NC(C)C.CC.O=C(O)NO.O=CO +C.C.CO.O=CO.O=CO +COC(C(=O)O)=C(C)C(C)=C(C)CC(=O)O +O=C(O)CC#CC1(CC(=O)O)CCCCC1 +C.C=C=C.CC1CC1.O=CO.O=CO +O=C(O)C1CC(C(=O)O)C1 +INVALID +CC(C)CC(=O)C=CCC(N)CC(COCC(=O)O)CC(=O)O +CC(=O)CN(CCC(=CCCOC(C)C)NCC(=O)O)CC(=O)O +CCC(C)OC(C(=O)O)C1COCCN=NN(C(=O)O)C1 +CCCC(N)CC(CC(=O)O)C(=O)O +C.C.C.CC.CO.O=CO.O=CO +C.CNNC.COCC(=O)O.N.N.NO.O=CO +CC(C)C(=O)O.N.O=C(O)C1CC1.OF +CCCC(C)(C(=O)O)C(=O)O +C.COC.O=CO.O=CO +O=NC(CC(=O)O)C(=O)O +CC(C)(CCCCC(=O)O)CCOCC(=O)O +CCCCC(CCC(=O)O)OCCC(=O)O +INVALID +O=C(O)CCCCNC(=O)CCC(=O)O +COCCCCN(CCCC(=O)O)CCCC(=O)O +C.C.N.O=C(O)O.O=CO +INVALID +CCOCCC(CC(=O)O)=C(CC)CCCC(=O)O +COc1c(CCC(=O)O)cc(O)c(C(=O)O)c1C +C.CC.O.O=CO.O=CO +O=C(O)N1CCOCCO1.O=CO.O=CO +C.CCC1CC1C.CO.N.NC(=O)O.O=CO +INVALID +CC=O.N.O=C(O)CC(=O)O +C=C(N)CN(CCCCC(=O)O)CC(=O)O +CCC(C)C(CCCC(=O)O)C(=O)O +CC(C(=O)O)=C(CO)CC(=O)O +CCCNC(=O)C(=O)CCOCCCCCCC(=CC(=O)O)C(=O)O +O=C(O)CCCOCCCCCOCC1CC(C(=O)O)C1 +NC=CNNC(CN1CCN(C(=O)O)CC1)C(=O)O +CC1CCCC(CCC(=O)O)(C(=O)O)C1 +CCC1CC1=O.CNNCC(=O)O.O=CO +C.C.C.C.O=CO.O=CO +O=C(O)CCN1CCCCCC1C(=O)O +CC=C(CCC(=O)O)C(=O)O +CC(C)=C(C=C(NCCCC(=O)O)C(=O)O)CN +C.CC(=O)O.COC(=O)O.O +NCCN(C=O)C(C(=O)O)C(=O)O +COCC(CC(=O)O)CC(=O)O +CC(C)=C(C)OC(CCC(=O)O)CC(=O)O +C=C=C(C)C(=C)NC.O.O=C(O)O.O=C(O)O +C.C.C.CC.CC1CCN1.CCO.O.O=CO.O=CO +CCCOCOC1COC(COCC(=O)O)CCC(C)C1(C)C(=O)O +CCC(CCC(=O)O)COC(=O)C(=O)O +COC(CCCCC=C(N)CCCCCCO)=C(CC(=O)O)C(=O)O +CC(C)(CCCCC(=O)O)CC(C(=O)O)N1CC1 +C.C=CN.N.O=CO.O=CO +C.NC(=O)O.NO.O=CO +C.C.CC(O)CCO.CCON.O=CO.O=CO +CCC(CC(=O)O)C(=O)O +C=CCOC(C=c1ccccc1=CC)=C(CC(=O)O)C(=O)O +CCCCCCCC(COC(CO)C(=O)O)=C(O)CC(=O)O +CCN1CCCCC(C(=O)O)(C(=O)O)CC1 +C.C.C.N.O=CO.O=CO +CC(=O)O.CC(O)ON.CCNO.O.O=CO +O=C(O)CC(CCC(O)O)C(=O)O +COCC1(CCCO)CC(C(=O)O)(N(C)CCC(=O)O)C1 +CC.CC.CCCC(C)C.N.O=CO.O=CO +C.C.C.C.O=CO.O=CO +CCc1c(C)cc(CCCNC)c(C(=O)O)c1CC(=O)O +C.C.CNC(=O)O.N.N.N.O.O=CO +C.C.C.N.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..eb326ced931634314fcb27d2a180c8282804daf7 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s42.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.C.CCCCCC(C)CCCN.N.N.N.O=CO.O=CO +AssemblyReady CCC(C)C(CC(=O)O)OCCCC(=O)O +DISCONNECTED C.C=NN.O=CO.O=CO +INVALID +DISCONNECTED C.CNCOO.COO.N.O.O.O.O=C(O)O.O=CO +AssemblyReady CCNC1CCC(C(CC(CCOC)C(=O)O)C(=O)O)CC1 +AssemblyReady O=C(O)C(=O)CCCC(=O)C(=O)O +AssemblyReady O=C(O)C1(C(=O)O)CCC1 +DISCONNECTED C.C.C.C.O=CO.O=CO +AssemblyReady CCCCCCCC(C(=O)O)C(=O)O +DISCONNECTED C.C.C.N.NC(=O)O.O=CO +DISCONNECTED C.C.CCCO.N.O=C(O)NC(=O)O +AssemblyReady O=C(O)C1C2C3OCCCC3C3=C4C5(C(=O)O)OCCCC(C12)C345 +AssemblyReady CCC(=O)NCC1CCC(C(C(=O)O)C(=O)O)CC1 +AssemblyReady O=C(O)CCCN(CC(=O)O)C1CCC1 +DISCONNECTED C.NC(=O)O.O.O=C(O)O +DISCONNECTED O.O=C(O)CC(=O)O.O=O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CCCCCC=C(CNC(C)=C(OCC)OC(C)CC(=O)O)C(=O)O +AssemblyReady CC(CCCCC=O)(OCC(=O)O)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)COC(CO)CC(=O)O +AssemblyReady O=C(O)C(CCCCCCO)C(=O)O +DISCONNECTED C.CNC(COOC)OC.CO.O.O=CO.O=CO +AssemblyReady CC1(C(=O)O)CC23OC45C6C(O)CC4C(C6O)(C12)C5C3(CS)C(=O)O +DISCONNECTED CC(C)NCNC(=O)O.O.O=CO +AssemblyReady COCC(C)N(C=C(C=N)C(=O)O)C(C)(COC)CC(=O)O +AssemblyReady CCCN(CC(=O)O)C(=O)CCOCC(=O)O +AssemblyReady CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O +AssemblyReady CCCNC(=O)COC1(CCCCCO)C=C(C(=O)O)C(C(=O)O)=C1 +AssemblyReady CCC(C)(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCOCCCCCC(CC=O)=C(OCCC(=O)O)C(=O)O +DISCONNECTED C.CON.NCCOC(=O)O.O=CO +AssemblyReady Cc1ccc(CCCOC(COCC(=O)O)COCC(=O)O)nc1C +AssemblyReady CC(C(=O)O)(C(=O)O)C1COC1 +DISCONNECTED CC(=O)O.NCCCCCC=O.O=C(O)CO +DISCONNECTED C.C.C.C.CC(=O)O.COC=NO.O=CO +DISCONNECTED C.C.C.CO.N.N.O=CO.O=CO +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady O=C(O)CC1(C(=CN(CO)C2=CC2)C(=O)O)CCC1 +DISCONNECTED C.N.O.O.O=CO.O=CO +DISCONNECTED C.CC.N.O=CO.O=CO +AssemblyReady CCCCN(CC(=O)O)C(CCCCCCCNC)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC1CC(NCCO)(C(=O)O)C1 +AssemblyReady CCC1(C)CC(CC(=O)O)(C(=O)O)C1 +AssemblyReady CN(C)CC(C)(C)CCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady CCCOCCCCCC(CCC(=O)O)C(=O)O +DISCONNECTED C.C.N.O=C(O)O.O=CO +DISCONNECTED C.C.COC(=O)O.NC(=O)O.OCO +DISCONNECTED C.C.C.N.O.O=CO.O=CO +DISCONNECTED C.C.C=CC1CC1(C)C.O=CO.O=CO +DISCONNECTED C.CCCN.O=CO.O=CO +AssemblyReady COCCCCCCN(C)CCC(C(=O)O)C(=O)O +AssemblyReady CCOCCOC(CCCC(=O)O)(C(=O)O)C(C)OCCOCCN +AssemblyReady O=C(O)CCCCCC(C(=O)O)=C(O)CO +AssemblyReady O=C(O)N1CCCC(O)(C(=O)O)C1 +DISCONNECTED C.C.C.N.N.O=CO.O=CO +DISCONNECTED C.C.C.C.CC.CC.CN.COC(=O)O.O=CO +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.O.O.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C1CCCCN1CC(COC)=C(O)C(=O)O +AssemblyReady O=C(O)CCCCC1CC(CC(=O)O)C1 +AssemblyReady O=C(O)CN(C(=O)CO)C1CC(C(=O)O)C1 +AssemblyReady N=C(CC(CCC(=O)O)C(=O)O)C(=O)O +INVALID +AssemblyReady CNC(C(=O)O)C(C)C(C)C(=O)O +DISCONNECTED C.C.C.CC(=O)O.CCCNOC.CN.CO.N.O=CO +AssemblyReady CC=C(CCN1CCC(COCCCCOCC(=O)O)CC1)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCCN(C)NCOCC.CCO.CNCCCC(=O)O.O=CO +AssemblyReady CCOCCN(C)C(C)C(CCC(=O)O)(CC(=O)O)C(C)C +DISCONNECTED CCCCC(CO)(C(=O)O)C(=O)O.O=O +AssemblyReady O=C(O)C1(C(=O)O)CCC1 +DISCONNECTED C.O.O=C(O)O.O=C(O)O +AssemblyReady CCCCCC(CCCO)(C(=O)O)C(=CC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCCOC(=O)O.O=CC(=O)O +DISCONNECTED C.C.CCC(CC)NC.N.O=CO.O=CO +DISCONNECTED C.C.CCN.COC(=O)O.O.O=CO +AssemblyReady COCCOCCCN(C)C(C(=O)O)C(=O)O +DISCONNECTED C.COC1CC1.NC(=O)O.O=CO +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(N)(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O +AssemblyReady NCCOC(CC(=O)O)CC(=O)O +AssemblyReady CCCCC(C(=O)O)C(=O)O +DISCONNECTED C.C=C(C)NC(=O)O.CC.CCN.N.O.O=CO +AssemblyReady O=C(O)COC1=C(CC(=O)O)C(=O)N1 +DISCONNECTED C.C.C.CCC.N.O.O.O.O.O=C(O)NOC(=O)O +INVALID +DISCONNECTED C.C.C.C.CCC1=CC1.CO.O=CO.O=CO +INVALID +AssemblyReady NCC(CCC(=O)O)C(=O)O +AssemblyReady COC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC1(C(=O)O)CCCCCCC1 +AssemblyReady CC(C)OC(CCCCC(=O)O)OC(CC(=O)O)C(C)C diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..300704d90a24816902ddc4fba815fae109846384 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s42_clean.smi @@ -0,0 +1,100 @@ +C.C.CCCCCC(C)CCCN.N.N.N.O=CO.O=CO +CCC(C)C(CC(=O)O)OCCCC(=O)O +C.C=NN.O=CO.O=CO +INVALID +C.CNCOO.COO.N.O.O.O.O=C(O)O.O=CO +CCNC1CCC(C(CC(CCOC)C(=O)O)C(=O)O)CC1 +O=C(O)C(=O)CCCC(=O)C(=O)O +O=C(O)C1(C(=O)O)CCC1 +C.C.C.C.O=CO.O=CO +CCCCCCCC(C(=O)O)C(=O)O +C.C.C.N.NC(=O)O.O=CO +C.C.CCCO.N.O=C(O)NC(=O)O +O=C(O)C1C2C3OCCCC3C3=C4C5(C(=O)O)OCCCC(C12)C345 +CCC(=O)NCC1CCC(C(C(=O)O)C(=O)O)CC1 +O=C(O)CCCN(CC(=O)O)C1CCC1 +C.NC(=O)O.O.O=C(O)O +O.O=C(O)CC(=O)O.O=O +CCC(C)(C(=O)O)C(=O)O +CCCCCC=C(CNC(C)=C(OCC)OC(C)CC(=O)O)C(=O)O +CC(CCCCC=O)(OCC(=O)O)C(=O)O +C.C.CN.O=CO.O=CO +O=C(O)COC(CO)CC(=O)O +O=C(O)C(CCCCCCO)C(=O)O +C.CNC(COOC)OC.CO.O.O=CO.O=CO +CC1(C(=O)O)CC23OC45C6C(O)CC4C(C6O)(C12)C5C3(CS)C(=O)O +CC(C)NCNC(=O)O.O.O=CO +COCC(C)N(C=C(C=N)C(=O)O)C(C)(COC)CC(=O)O +CCCN(CC(=O)O)C(=O)CCOCC(=O)O +CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O +CCCNC(=O)COC1(CCCCCO)C=C(C(=O)O)C(C(=O)O)=C1 +CCC(C)(C)C(CC(=O)O)C(=O)O +C.CCC.O=CO.O=CO +CCOCCCCCC(CC=O)=C(OCCC(=O)O)C(=O)O +C.CON.NCCOC(=O)O.O=CO +Cc1ccc(CCCOC(COCC(=O)O)COCC(=O)O)nc1C +CC(C(=O)O)(C(=O)O)C1COC1 +CC(=O)O.NCCCCCC=O.O=C(O)CO +C.C.C.C.CC(=O)O.COC=NO.O=CO +C.C.C.CO.N.N.O=CO.O=CO +CCC(CC)(CC(=O)O)C(=O)O +O=C(O)CCC(CO)NC(=O)C(=O)O +O=C(O)CC1(C(=CN(CO)C2=CC2)C(=O)O)CCC1 +C.N.O.O.O=CO.O=CO +C.CC.N.O=CO.O=CO +CCCCN(CC(=O)O)C(CCCCCCCNC)C(=O)O +CC(C)(CC(=O)O)C(=O)O +O=C(O)CC1CC(NCCO)(C(=O)O)C1 +CCC1(C)CC(CC(=O)O)(C(=O)O)C1 +CN(C)CC(C)(C)CCC(CCC(=O)O)C(=O)O +O=C(O)CCCCC(=O)O +CCCOCCCCCC(CCC(=O)O)C(=O)O +C.C.N.O=C(O)O.O=CO +C.C.COC(=O)O.NC(=O)O.OCO +C.C.C.N.O.O=CO.O=CO +C.C.C=CC1CC1(C)C.O=CO.O=CO +C.CCCN.O=CO.O=CO +COCCCCCCN(C)CCC(C(=O)O)C(=O)O +CCOCCOC(CCCC(=O)O)(C(=O)O)C(C)OCCOCCN +O=C(O)CCCCCC(C(=O)O)=C(O)CO +O=C(O)N1CCCC(O)(C(=O)O)C1 +C.C.C.N.N.O=CO.O=CO +C.C.C.C.CC.CC.CN.COC(=O)O.O=CO +CC(C)C(CC(=O)O)C(=O)O +C.C.O.O.O=CO.O=CO +CCC(CC(=O)O)C1CCCCN1CC(COC)=C(O)C(=O)O +O=C(O)CCCCC1CC(CC(=O)O)C1 +O=C(O)CN(C(=O)CO)C1CC(C(=O)O)C1 +N=C(CC(CCC(=O)O)C(=O)O)C(=O)O +INVALID +CNC(C(=O)O)C(C)C(C)C(=O)O +C.C.C.CC(=O)O.CCCNOC.CN.CO.N.O=CO +CC=C(CCN1CCC(COCCCCOCC(=O)O)CC1)C(=O)O +CCCCCC(C(=O)O)C(=O)O +C.CCCN(C)NCOCC.CCO.CNCCCC(=O)O.O=CO +CCOCCN(C)C(C)C(CCC(=O)O)(CC(=O)O)C(C)C +CCCCC(CO)(C(=O)O)C(=O)O.O=O +O=C(O)C1(C(=O)O)CCC1 +C.O.O=C(O)O.O=C(O)O +CCCCCC(CCCO)(C(=O)O)C(=CC(=O)O)C(=O)O +CC(C)C(C(=O)O)C(=O)O +CCCCCCOC(=O)O.O=CC(=O)O +C.C.CCC(CC)NC.N.O=CO.O=CO +C.C.CCN.COC(=O)O.O.O=CO +COCCOCCCN(C)C(C(=O)O)C(=O)O +C.COC1CC1.NC(=O)O.O=CO +CC(CC(=O)O)CC(=O)O +CC(N)(CC(=O)O)C(=O)O +CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O +NCCOC(CC(=O)O)CC(=O)O +CCCCC(C(=O)O)C(=O)O +C.C=C(C)NC(=O)O.CC.CCN.N.O.O=CO +O=C(O)COC1=C(CC(=O)O)C(=O)N1 +C.C.C.CCC.N.O.O.O.O.O=C(O)NOC(=O)O +INVALID +C.C.C.C.CCC1=CC1.CO.O=CO.O=CO +INVALID +NCC(CCC(=O)O)C(=O)O +COC(CC(=O)O)C(=O)O +O=C(O)CC1(C(=O)O)CCCCCCC1 +CC(C)OC(CCCCC(=O)O)OC(CC(=O)O)C(C)C diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..e8c5a88707b7a18ef2c370cd303cde4193bf2242 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady NC1=C2C34CC5(C6OC7(CN7)C27CC67)C(C1=C(C(=O)O)C(=O)O)C35O4 +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C)OCCCC(C)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCNC(=O)COCC(=O)O +INVALID +AssemblyReady O=CCCOC(C=O)=C(CCCCC(=O)O)OC(=O)O +DISCONNECTED C.C.CN.NC(=O)O.O=CO +DISCONNECTED C.C.C.C=COC(N)OCC(C)C.CC.O=C(O)OO.O=CO.OO +AssemblyReady CCCCN(CC(=O)O)CC(=O)O +AssemblyReady CCC(CCC(=O)O)OC1CCC(Cc2cn(CC(=O)O)nn2)CC1 +DISCONNECTED CCCCN.O=CO.O=CO +AssemblyReady O=CCC(CCCO)(CCCC(=O)O)C(=O)O +DISCONNECTED C.C.CCC.O.O=CO.O=CO +DISCONNECTED C.C.C.O=C(O)O.O=CO +AssemblyReady CC(C)CNCCCC(CCCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(=O)N(CC(=O)O)C1CCC1 +AssemblyReady Cc1cc(CC(=O)C(=O)O)cc(C(=O)O)c1 +AssemblyReady O=C(O)CCC1(CC(=O)O)CCCC(O)CCC1 +AssemblyReady CC(C(=O)O)C(N)C(=O)O +AssemblyReady CCCCCCC(CCOCC(=O)O)C(=O)O +DISCONNECTED C=CC.CCC(O)=C1C=CC1.O=CO.O=CO +AssemblyReady CC(C)CC(C(=O)O)C(=O)O +AssemblyReady NCCOC(CO)=C(CCC(=O)O)CC(=O)O +DISCONNECTED C.C.CCCC#CCCC(C(=O)O)C(=O)O +INVALID +AssemblyReady COCCCN(C)C(CCO)(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.C.CO.CO.NCN.O=C(O)O.O=CO +AssemblyReady CC(C)(CCO)C1(C(=O)O)CC(O)(CCCC(=O)O)C1 +AssemblyReady CCN(CCC(=O)O)CCC(=O)O +DISCONNECTED C=O.COC(=CC(=O)O)C(=O)O +DISCONNECTED C.C.C=NN.CCC.O=CO.O=CO +DISCONNECTED C.C.CC.O=CO.O=CO +AssemblyReady COCC(O)(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +AssemblyReady CC(C)(C)OC(CCC(=O)O)CC(=O)O +AssemblyReady CCCCN(CCCCC(=O)O)C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)NCCCCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady N=Cc1nn[nH]c1C(OCCOCCOCCONC(=O)O)C(=O)O +AssemblyReady CN(CCC(=CCCO)CCCCCC(=O)O)CC(=O)O +DISCONNECTED CC(=O)O.CCC(C)C(O)ON.O.O=CO +AssemblyReady Cc1cc(C(=O)O)c(C(=O)O)n1C +AssemblyReady CC=S1C(C(=O)O)C23OCN1C(C=CO)C1(N)N(C)C2CC31C(=O)O +DISCONNECTED C.C.C.COC.O.O=CO.O=CO +DISCONNECTED CC.CCC.O=CO.O=CO +AssemblyReady N=C(CC(=O)O)N(CCCCCCCO)CCC(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)CCC(=O)O +AssemblyReady CC(=O)C(C(=O)O)C(=O)O +AssemblyReady CC(C)OCC1(COCC(=O)O)CC(CCC(=O)O)C1 +DISCONNECTED C.C.C.NC(=O)O.O=CO +AssemblyReady O=C(O)CCCC1CC(COCC(=O)O)C1 +DISCONNECTED C.CO.O.O.O=CO.O=CO +DISCONNECTED C.C.C.C.O=C(O)O.O=C(O)O +DISCONNECTED C.O=C(O)CCC(=O)O.O=O +DISCONNECTED CCN.N.O=CO.O=CO +DISCONNECTED C.CCC.CCNOC.CCOC(N)(O)C(=O)O.CO.O=CO +AssemblyReady CCOCCCCCCOc1nc(CCCC(C(=O)O)C(=O)O)co1 +AssemblyReady O=C(O)CCCCCN(CCO)CC(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +DISCONNECTED CCC(COC)OCC(C)CCC(=O)O.O=C(O)O.OCO +AssemblyReady NCCCC(CN)C(=CC(=O)O)C(=O)O +DISCONNECTED C.C.C.CNC.O=CO.O=CO +AssemblyReady O=C(O)CC(CC(=O)O)CC1=C(CCO)CCCC1 +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCN(C(=O)O)C(CC(CO)N(N)CC(=O)O)OC +DISCONNECTED C.C.CC.O.O=CO.O=CO +AssemblyReady O=C(O)C=C(C(=O)O)C(=O)O +DISCONNECTED C.CC.NC(=O)O.O=CO +AssemblyReady CCC(CCC(CO)CO)(C(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)N(CC(=O)O)C(CC)CC +AssemblyReady CC(CO)(CC(=O)O)C(=O)O +AssemblyReady CCCCC(CC(=O)O)(OCC(C)NCCCC(C)=O)C(=O)O +AssemblyReady C=CCCCCCCC(C)(CC(=O)O)CC(=O)O +AssemblyReady CCCCCCNCC(OCC)=C(C(=O)O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCCNCC(=O)O +DISCONNECTED C.C.C.N.O=CO.O=CO +DISCONNECTED C.CCOC(C)(N)CCC(=O)O.N.N.N.NO.O.O=CO +DISCONNECTED C.C.CC.O=CO.O=CO.O=COO +AssemblyReady CC(CCC(=O)O)=C(O)C(=O)O +AssemblyReady CC(C)CCCCCN(CC(=O)O)C(=O)C(=O)O +AssemblyReady CCC(CCCO)=C(CCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(C(=O)O)C(=O)NCCCCC(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CCCCC(CCCCN(CCN)CCC(=O)O)C(=O)O +AssemblyReady CC(C)C(C)(C(=O)O)C(=O)O +AssemblyReady O=C(O)C(=O)NC1CC(C(=O)O)C1 +DISCONNECTED C.C.CCOC(=O)O.CN.CN(C)C(=O)O.N.NCO.O +AssemblyReady CCCC(=O)NC(C(=O)O)C(C(=O)O)C(=O)OCC +AssemblyReady O=C(O)CCCC(=O)C(=O)O +DISCONNECTED C.C=NOC.CC(=O)O.CCOO.O=CO +DISCONNECTED CCNCN.CNC1=CC1.N.O=CO.O=CO +DISCONNECTED CCCN.O=CO.O=CO +AssemblyReady CCCC(CC(C)=CC(=O)O)C(=O)O +DISCONNECTED C.N=O.O=C(O)CCC(=O)O +DISCONNECTED CCC(C)(C)OO.NC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..91bdba1b159631264cf50ee0d85303a537c8ed17 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/accept_on_s456_clean.smi @@ -0,0 +1,100 @@ +INVALID +NC1=C2C34CC5(C6OC7(CN7)C27CC67)C(C1=C(C(=O)O)C(=O)O)C35O4 +CCC(CC(=O)O)C(=O)O +CCC(C)OCCCC(C)=C(C(=O)O)C(=O)O +O=C(O)CCCNC(=O)COCC(=O)O +INVALID +O=CCCOC(C=O)=C(CCCCC(=O)O)OC(=O)O +C.C.CN.NC(=O)O.O=CO +C.C.C.C=COC(N)OCC(C)C.CC.O=C(O)OO.O=CO.OO +CCCCN(CC(=O)O)CC(=O)O +CCC(CCC(=O)O)OC1CCC(Cc2cn(CC(=O)O)nn2)CC1 +CCCCN.O=CO.O=CO +O=CCC(CCCO)(CCCC(=O)O)C(=O)O +C.C.CCC.O.O=CO.O=CO +C.C.C.O=C(O)O.O=CO +CC(C)CNCCCC(CCCCC(=O)O)C(=O)O +O=C(O)CCC(=O)N(CC(=O)O)C1CCC1 +Cc1cc(CC(=O)C(=O)O)cc(C(=O)O)c1 +O=C(O)CCC1(CC(=O)O)CCCC(O)CCC1 +CC(C(=O)O)C(N)C(=O)O +CCCCCCC(CCOCC(=O)O)C(=O)O +C=CC.CCC(O)=C1C=CC1.O=CO.O=CO +CC(C)CC(C(=O)O)C(=O)O +NCCOC(CO)=C(CCC(=O)O)CC(=O)O +C.C.CCCC#CCCC(C(=O)O)C(=O)O +INVALID +COCCCN(C)C(CCO)(CC(=O)O)C(=O)O +C.C.C.C.CO.CO.NCN.O=C(O)O.O=CO +CC(C)(CCO)C1(C(=O)O)CC(O)(CCCC(=O)O)C1 +CCN(CCC(=O)O)CCC(=O)O +C=O.COC(=CC(=O)O)C(=O)O +C.C.C=NN.CCC.O=CO.O=CO +C.C.CC.O=CO.O=CO +COCC(O)(CCC(=O)O)C(=O)O +CCCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +CC(C)(C)OC(CCC(=O)O)CC(=O)O +CCCCN(CCCCC(=O)O)C(CC(=O)O)C(=O)O +CCC(CC(=O)O)NCCCCC(=O)O +CCC(CC)(CC(=O)O)C(=O)O +N=Cc1nn[nH]c1C(OCCOCCOCCONC(=O)O)C(=O)O +CN(CCC(=CCCO)CCCCCC(=O)O)CC(=O)O +CC(=O)O.CCC(C)C(O)ON.O.O=CO +Cc1cc(C(=O)O)c(C(=O)O)n1C +CC=S1C(C(=O)O)C23OCN1C(C=CO)C1(N)N(C)C2CC31C(=O)O +C.C.C.COC.O.O=CO.O=CO +CC.CCC.O=CO.O=CO +N=C(CC(=O)O)N(CCCCCCCO)CCC(=O)O +O=C(O)CCCCCCCCC(=O)CCC(=O)O +CC(=O)C(C(=O)O)C(=O)O +CC(C)OCC1(COCC(=O)O)CC(CCC(=O)O)C1 +C.C.C.NC(=O)O.O=CO +O=C(O)CCCC1CC(COCC(=O)O)C1 +C.CO.O.O.O=CO.O=CO +C.C.C.C.O=C(O)O.O=C(O)O +C.O=C(O)CCC(=O)O.O=O +CCN.N.O=CO.O=CO +C.CCC.CCNOC.CCOC(N)(O)C(=O)O.CO.O=CO +CCOCCCCCCOc1nc(CCCC(C(=O)O)C(=O)O)co1 +O=C(O)CCCCCN(CCO)CC(=O)O +C.C.CN.O=CO.O=CO +CCCCCCC(CCC(=O)O)C(=O)O +CCC(COC)OCC(C)CCC(=O)O.O=C(O)O.OCO +NCCCC(CN)C(=CC(=O)O)C(=O)O +C.C.C.CNC.O=CO.O=CO +O=C(O)CC(CC(=O)O)CC1=C(CCO)CCCC1 +CCC(CC(=O)O)C(=O)O +CCN(C(=O)O)C(CC(CO)N(N)CC(=O)O)OC +C.C.CC.O.O=CO.O=CO +O=C(O)C=C(C(=O)O)C(=O)O +C.CC.NC(=O)O.O=CO +CCC(CCC(CO)CO)(C(=O)O)C(=O)O +CC(C)(CC(=O)O)C(=O)O +CCCCC(C(=O)O)N(CC(=O)O)C(CC)CC +CC(CO)(CC(=O)O)C(=O)O +CCCCC(CC(=O)O)(OCC(C)NCCCC(C)=O)C(=O)O +C=CCCCCCCC(C)(CC(=O)O)CC(=O)O +CCCCCCNCC(OCC)=C(C(=O)O)C(=O)O +CCCC(C(=O)O)C(=O)O +O=C(O)CCCOCCNCC(=O)O +C.C.C.N.O=CO.O=CO +C.CCOC(C)(N)CCC(=O)O.N.N.N.NO.O.O=CO +C.C.CC.O=CO.O=CO.O=COO +CC(CCC(=O)O)=C(O)C(=O)O +CC(C)CCCCCN(CC(=O)O)C(=O)C(=O)O +CCC(CCCO)=C(CCCC(=O)O)CC(=O)O +NCCC(CC(=O)O)C(=O)O +CC(C)(C(=O)O)C(=O)NCCCCC(=O)O +O=C(O)CCCCCCCCC(=O)O +CCCCC(CCCCN(CCN)CCC(=O)O)C(=O)O +CC(C)C(C)(C(=O)O)C(=O)O +O=C(O)C(=O)NC1CC(C(=O)O)C1 +C.C.CCOC(=O)O.CN.CN(C)C(=O)O.N.NCO.O +CCCC(=O)NC(C(=O)O)C(C(=O)O)C(=O)OCC +O=C(O)CCCC(=O)C(=O)O +C.C=NOC.CC(=O)O.CCOO.O=CO +CCNCN.CNC1=CC1.N.O=CO.O=CO +CCCN.O=CO.O=CO +CCCC(CC(C)=CC(=O)O)C(=O)O +C.N=O.O=C(O)CCC(=O)O +CCC(C)(C)OO.NC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..c9d70aa352f6e7b45cb5252e560ac546266fb59f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s123.smi @@ -0,0 +1,100 @@ +AssemblyReady O=C(O)CCN(C(=O)Nc1cccc(C(=O)O)c1)c1cc2ccc1-2 +AssemblyReady O=CCC1(OC(=O)O)OC(OS(=O)OO)(C(=O)O)CC(O)C1O +AssemblyReady CCCOc1sc(CCC(=O)NC(CN=CN)C(=O)O)cc1C(=O)O +INVALID +AssemblyReady CC(c1ccc(NC(=O)C(=O)O)cc1)c1cc(O)c(O)c(C(=O)O)c1 +INVALID +AssemblyReady COC12C=C3C=C4OCOC41C1C=CCC(C3=C2C(=O)O)C1C(=O)O +AssemblyReady O=C(O)c1ccc2nc(O)c3cc(C(=O)O)ccc3c(=O)osc2c1 +INVALID +AssemblyReady NC1(C(=O)O)C=CC=C(Nc2nncs2)C=C1CC(=O)O +AssemblyReady CC(C)C(=O)OC(C1OCCO1)C(OC(=O)O)OC(=O)O +AssemblyReady CC(C)C(N)C(=O)NC(C(=O)O)C(CC(=O)O)C(=O)NCC=CC=O +AssemblyReady CC(OC12C=CC3=C1C2(C(=O)O)N3S1(=O)=C2C3=CC=C2C1=C3)C(=O)O +INVALID +AssemblyReady Cc1occ(Cc2cc(NC(=S)NCC(=O)O)cc(C(=O)O)c2)c1C +INVALID +AssemblyReady O=C(O)COc1ccc2c(cc1F)c1c(OCC(=O)O)c3c2c13 +INVALID +AssemblyReady CCN(C1=Cc2cc(C)ccc2N=C(C)O1)C(CCC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)=C(NC(=O)N(C)C(C)(C(=O)O)C(=O)O)C(=O)O +INVALID +AssemblyReady COc1cccc(-c2cccc(CC(=O)O)c2C(=O)O)c1 +AssemblyReady COC12C=CC=C3OC(C)(CC(=O)O)CC(CCN1)C32C(=O)O +INVALID +AssemblyReady O=C(O)CCC(=CC(=O)Oc1cc(CF)cc(C(F)(F)F)c1)C(=O)O +AssemblyReady N#CCOC12C(=O)C1(O)c1ccc3cc1C32C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)c1cc(NC(=O)c2ccc3c(c2)[N+]3([O-])O)c(O)c(C(=O)O)c1 +AssemblyReady O=C(O)CC(NC(=O)CCCO)C(=O)N1CC=C(C(=O)O)CCCC1 +AssemblyReady CNC(C(=O)O)C(C)(OCC(=O)O)C(=O)c1cccc2ccccc12 +AssemblyReady COc1cc(C(C)=O)cc2c1C=C2CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(C(=O)O)C(=O)O)C(=O)Oc1cc2ccc1c(=O)n2N +AssemblyReady CCCCCCC(CO)(CCCC(=O)O)CC(C)(C)CC(=O)O +AssemblyReady COC(=O)C12C=CC1=C(N1CCCCC1)C=C(C(=O)O)C2C(=O)O +DISCONNECTED CC(=O)O.CC(=O)c1ccc(N)cc1C(=O)c1ccc(C(=O)O)cc1 +AssemblyReady O=C(O)C1=NC2=C3C4=C5C=C(CC1=C2)C34CC(C(=O)O)C(C(=O)O)O5 +AssemblyReady CCCC(=O)C1(CC)C=CC(O)=CC(C(=O)O)=C1C(=O)O +INVALID +INVALID +AssemblyReady O=C(O)CNS(=O)(=O)c1cccc(NCc2cccc(C(=O)O)c2)c1 +INVALID +AssemblyReady O=C(O)CCc1cncc(-c2ccc(C(=O)O)cc2)c1 +AssemblyReady O=C(O)CCCC12C=c3ccc1c1c3=CC=CC12CCC(S)C(=O)O +INVALID +AssemblyReady Cc1c(C(=O)O)cccc1C1(C(=O)O)C(O)=COC=C1c1ccsc1 +INVALID +DISCONNECTED O=C(O)O.O=CCCCC(=O)O +AssemblyReady O=C(O)c1cc(NC(=O)C2(C(=O)O)CCCCCC2)cs1 +AssemblyReady O=C(O)C(=O)Nc1ccc(C(=O)O)s1 +AssemblyReady O=C(O)OC1=C2c3ccccc3C3CCC2C3CC(C(=O)O)NC1=O +AssemblyReady CC(=O)OC(C=C(C)C(=O)O)CC(C)C(CCC(C)(C)O)CC(=O)O +DISCONNECTED O=C(O)CNC(=O)c1ccccc1.O=C(O)CO +AssemblyReady COc1c(CC(=O)O)cccc1Cc1ccccc1OCCC(=O)O +AssemblyReady COC(=O)c1c(C)[nH]cc(C(=O)O)ccc2c(CC(=O)O)cccc12 +AssemblyReady CCNS(=O)(=O)c1cnc2coc(C(=O)O)c(C(=CC(=O)O)CC)c1-2 +INVALID +AssemblyReady O=C(O)C1(S)CC(Cc2ccccc2)(C(=O)O)C1 +AssemblyReady O=C(O)c1ccc(NCCN(CCO)CC(CO)CO)c(C(=O)O)c1 +INVALID +AssemblyReady CC(C)(CO)NC(=O)CC(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCOc1ccc2nccc(C=C(SC=S)C(=O)O)c2c1 +AssemblyReady O=C(O)C1=CS(=O)(=CC2CCC3=CCCCC3C2C(=O)O)C=CC1=O +INVALID +AssemblyReady O=C(O)Cc1ccc(F)cc1C(=O)O +AssemblyReady C=CCOc1ccc(C23C(=O)C2(C)C(=O)C(C(=O)O)C3C(=O)O)cc1 +INVALID +AssemblyReady Cc1cccc(CCCCN(CCC(=O)O)C(=O)CCCC(=O)O)c1 +AssemblyReady CC(C)(CC1Cc2ccc(C(=O)O)cc2C1NC(=O)O)CS(N)(=O)=O +AssemblyReady O=C(O)CCC=c1ccc2c3c1c2C(C(=O)O)=N3 +AssemblyReady CCCCCCC(CC(=O)O)C(CO)C(O)CCC(O)CCC(=O)O +INVALID +INVALID +AssemblyReady CC1=C(O)C2=C3C=COCC1N(CCC3=NC(CC(=O)O)C(=O)O)C2 +AssemblyReady CCCCC(=O)OCCC(CNC(=O)C1(C(=O)O)CCCC1)C(=O)O +INVALID +AssemblyReady O=C(O)CC(=O)C(O)=C(O)C(=O)Nc1ccc(C(=O)O)c(S)c1 +AssemblyReady COC(=O)C(C)(C)NC(=O)c1cccc(C(CCC(=O)O)C(=O)O)c1 +INVALID +AssemblyReady COc1ccc(C(=O)O)cc1CC(=Cc1cccs1)C(=O)O +AssemblyReady CCC(C=O)(CC)C(C)ON1CC(CO)OC(C(=O)O)C1OC(=O)O +AssemblyReady COCC(C)(COC)C(=O)C(=CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(CCNc1ccc(O)cc1)Nc1c(C(=O)O)cccc1C(=O)O +INVALID +AssemblyReady CC(C)(CCCO)C(C(=O)O)c1ccccc1C(CC(=O)O)C(=O)O +INVALID +AssemblyReady CC1(C(=O)O)C(=CC(=O)O)C=C(F)C=C1C1=C(O)C(=O)C(=O)OC1=O +AssemblyReady Cc1cc(-c2cccs2)c(CC(=O)O)c(-c2ccccc2C(=O)O)n1 +AssemblyReady CCC1=C(CCC(Oc2ccccc2C(=O)O)C(=O)O)NC(=O)CC1 +AssemblyReady O=C(O)CCNC(=O)C=C(c1ccccc1)c1ccccc1C(=O)O +AssemblyReady O=C(O)CCCCNc1cc(C(=O)O)c2c(C(=O)O)c(F)ccc2c1 +AssemblyReady Cc1ccc(COCC(=O)O)c2c(C(=O)O)cc(OCCCO)cc12 +AssemblyReady CC(=CC(=O)C1C(C(=O)O)=C(C(=O)O)C(O)C1OC=O)CCC(=O)O +AssemblyReady COC(=O)C(CC(=O)O)C1CC2CC(C(C(=O)O)C(=O)C2(C)O)C1O +AssemblyReady CCCCCCC(=O)NC(CC1(C(=O)O)COCCCOC1)C(=O)O +AssemblyReady CC(=O)NCCCCCC(=O)NC(=CC1=C(O)C(C(=O)O)=C1)C(=O)O +INVALID +AssemblyReady CC(=O)OCC(=O)CC(CCC(=O)CCC(=O)NCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCN(CC1CCCCC1)CC1(C(=O)O)C=CC=C1 +DISCONNECTED NC(=O)CCCC(=O)OC1(C(=O)O)CCC(C(=O)O)CC1.S +AssemblyReady NC1=CC23C(=C1)C2=c1cc(C(=O)O)ccc1=CC1=CC3(C(=O)O)C1=O +AssemblyReady O=[SH]OC1C2(OC(=O)O)OC(O)(CC2O)C1(O)OC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..31c8ff40d3454b1d09709c270027ea0c73e7a4fc --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s123_clean.smi @@ -0,0 +1,100 @@ +O=C(O)CCN(C(=O)Nc1cccc(C(=O)O)c1)c1cc2ccc1-2 +O=CCC1(OC(=O)O)OC(OS(=O)OO)(C(=O)O)CC(O)C1O +CCCOc1sc(CCC(=O)NC(CN=CN)C(=O)O)cc1C(=O)O +INVALID +CC(c1ccc(NC(=O)C(=O)O)cc1)c1cc(O)c(O)c(C(=O)O)c1 +INVALID +COC12C=C3C=C4OCOC41C1C=CCC(C3=C2C(=O)O)C1C(=O)O +O=C(O)c1ccc2nc(O)c3cc(C(=O)O)ccc3c(=O)osc2c1 +INVALID +NC1(C(=O)O)C=CC=C(Nc2nncs2)C=C1CC(=O)O +CC(C)C(=O)OC(C1OCCO1)C(OC(=O)O)OC(=O)O +CC(C)C(N)C(=O)NC(C(=O)O)C(CC(=O)O)C(=O)NCC=CC=O +CC(OC12C=CC3=C1C2(C(=O)O)N3S1(=O)=C2C3=CC=C2C1=C3)C(=O)O +INVALID +Cc1occ(Cc2cc(NC(=S)NCC(=O)O)cc(C(=O)O)c2)c1C +INVALID +O=C(O)COc1ccc2c(cc1F)c1c(OCC(=O)O)c3c2c13 +INVALID +CCN(C1=Cc2cc(C)ccc2N=C(C)O1)C(CCC(=O)O)C(=O)O +CC(C)C(C(=O)O)=C(NC(=O)N(C)C(C)(C(=O)O)C(=O)O)C(=O)O +INVALID +COc1cccc(-c2cccc(CC(=O)O)c2C(=O)O)c1 +COC12C=CC=C3OC(C)(CC(=O)O)CC(CCN1)C32C(=O)O +INVALID +O=C(O)CCC(=CC(=O)Oc1cc(CF)cc(C(F)(F)F)c1)C(=O)O +N#CCOC12C(=O)C1(O)c1ccc3cc1C32C(CC(=O)O)C(=O)O +O=C(O)c1cc(NC(=O)c2ccc3c(c2)[N+]3([O-])O)c(O)c(C(=O)O)c1 +O=C(O)CC(NC(=O)CCCO)C(=O)N1CC=C(C(=O)O)CCCC1 +CNC(C(=O)O)C(C)(OCC(=O)O)C(=O)c1cccc2ccccc12 +COc1cc(C(C)=O)cc2c1C=C2CC(C(=O)O)C(=O)O +CC(CC(C(=O)O)C(=O)O)C(=O)Oc1cc2ccc1c(=O)n2N +CCCCCCC(CO)(CCCC(=O)O)CC(C)(C)CC(=O)O +COC(=O)C12C=CC1=C(N1CCCCC1)C=C(C(=O)O)C2C(=O)O +CC(=O)O.CC(=O)c1ccc(N)cc1C(=O)c1ccc(C(=O)O)cc1 +O=C(O)C1=NC2=C3C4=C5C=C(CC1=C2)C34CC(C(=O)O)C(C(=O)O)O5 +CCCC(=O)C1(CC)C=CC(O)=CC(C(=O)O)=C1C(=O)O +INVALID +INVALID +O=C(O)CNS(=O)(=O)c1cccc(NCc2cccc(C(=O)O)c2)c1 +INVALID +O=C(O)CCc1cncc(-c2ccc(C(=O)O)cc2)c1 +O=C(O)CCCC12C=c3ccc1c1c3=CC=CC12CCC(S)C(=O)O +INVALID +Cc1c(C(=O)O)cccc1C1(C(=O)O)C(O)=COC=C1c1ccsc1 +INVALID +O=C(O)O.O=CCCCC(=O)O +O=C(O)c1cc(NC(=O)C2(C(=O)O)CCCCCC2)cs1 +O=C(O)C(=O)Nc1ccc(C(=O)O)s1 +O=C(O)OC1=C2c3ccccc3C3CCC2C3CC(C(=O)O)NC1=O +CC(=O)OC(C=C(C)C(=O)O)CC(C)C(CCC(C)(C)O)CC(=O)O +O=C(O)CNC(=O)c1ccccc1.O=C(O)CO +COc1c(CC(=O)O)cccc1Cc1ccccc1OCCC(=O)O +COC(=O)c1c(C)[nH]cc(C(=O)O)ccc2c(CC(=O)O)cccc12 +CCNS(=O)(=O)c1cnc2coc(C(=O)O)c(C(=CC(=O)O)CC)c1-2 +INVALID +O=C(O)C1(S)CC(Cc2ccccc2)(C(=O)O)C1 +O=C(O)c1ccc(NCCN(CCO)CC(CO)CO)c(C(=O)O)c1 +INVALID +CC(C)(CO)NC(=O)CC(CC(=O)O)CC(=O)O +O=C(O)CCCOc1ccc2nccc(C=C(SC=S)C(=O)O)c2c1 +O=C(O)C1=CS(=O)(=CC2CCC3=CCCCC3C2C(=O)O)C=CC1=O +INVALID +O=C(O)Cc1ccc(F)cc1C(=O)O +C=CCOc1ccc(C23C(=O)C2(C)C(=O)C(C(=O)O)C3C(=O)O)cc1 +INVALID +Cc1cccc(CCCCN(CCC(=O)O)C(=O)CCCC(=O)O)c1 +CC(C)(CC1Cc2ccc(C(=O)O)cc2C1NC(=O)O)CS(N)(=O)=O +O=C(O)CCC=c1ccc2c3c1c2C(C(=O)O)=N3 +CCCCCCC(CC(=O)O)C(CO)C(O)CCC(O)CCC(=O)O +INVALID +INVALID +CC1=C(O)C2=C3C=COCC1N(CCC3=NC(CC(=O)O)C(=O)O)C2 +CCCCC(=O)OCCC(CNC(=O)C1(C(=O)O)CCCC1)C(=O)O +INVALID +O=C(O)CC(=O)C(O)=C(O)C(=O)Nc1ccc(C(=O)O)c(S)c1 +COC(=O)C(C)(C)NC(=O)c1cccc(C(CCC(=O)O)C(=O)O)c1 +INVALID +COc1ccc(C(=O)O)cc1CC(=Cc1cccs1)C(=O)O +CCC(C=O)(CC)C(C)ON1CC(CO)OC(C(=O)O)C1OC(=O)O +COCC(C)(COC)C(=O)C(=CC(=O)O)C(=O)C(=O)O +O=C(CCNc1ccc(O)cc1)Nc1c(C(=O)O)cccc1C(=O)O +INVALID +CC(C)(CCCO)C(C(=O)O)c1ccccc1C(CC(=O)O)C(=O)O +INVALID +CC1(C(=O)O)C(=CC(=O)O)C=C(F)C=C1C1=C(O)C(=O)C(=O)OC1=O +Cc1cc(-c2cccs2)c(CC(=O)O)c(-c2ccccc2C(=O)O)n1 +CCC1=C(CCC(Oc2ccccc2C(=O)O)C(=O)O)NC(=O)CC1 +O=C(O)CCNC(=O)C=C(c1ccccc1)c1ccccc1C(=O)O +O=C(O)CCCCNc1cc(C(=O)O)c2c(C(=O)O)c(F)ccc2c1 +Cc1ccc(COCC(=O)O)c2c(C(=O)O)cc(OCCCO)cc12 +CC(=CC(=O)C1C(C(=O)O)=C(C(=O)O)C(O)C1OC=O)CCC(=O)O +COC(=O)C(CC(=O)O)C1CC2CC(C(C(=O)O)C(=O)C2(C)O)C1O +CCCCCCC(=O)NC(CC1(C(=O)O)COCCCOC1)C(=O)O +CC(=O)NCCCCCC(=O)NC(=CC1=C(O)C(C(=O)O)=C1)C(=O)O +INVALID +CC(=O)OCC(=O)CC(CCC(=O)CCC(=O)NCC(=O)O)C(=O)O +O=C(O)CCCCN(CC1CCCCC1)CC1(C(=O)O)C=CC=C1 +NC(=O)CCCC(=O)OC1(C(=O)O)CCC(C(=O)O)CC1.S +NC1=CC23C(=C1)C2=c1cc(C(=O)O)ccc1=CC1=CC3(C(=O)O)C1=O +O=[SH]OC1C2(OC(=O)O)OC(O)(CC2O)C1(O)OC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..1f1248fe4c0764e9183bf7ac511ac8551864eda6 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady Cc1c(NCC(=O)O)cccc1C(=O)O +AssemblyReady Cc1cccc(C)c1OCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1 +INVALID +AssemblyReady O=C(O)N1CCC(C2CCC2)C(N(C(=O)O)c2ccc(F)c(F)c2)C1 +INVALID +AssemblyReady CCOC(=O)CN(C(=O)C(=O)O)C(=O)C1(C(=O)O)CC(C)CC(C)C1 +AssemblyReady C=CC12OC1(C=CC(=O)O)C(OCCCO)C(C(=O)O)C2(O)C(C)=O +INVALID +AssemblyReady O=C(O)CNCc1ccc(C2(CCCC(O)C(=O)O)CCCC2)cc1 +AssemblyReady O=Cc1c(NS(=O)(=O)c2cccc(O)c2)cc(C(=O)O)cc1C(=O)O +AssemblyReady O=C(O)C(O)=CC(=O)C1=C(OCCc2cc(C(=O)O)on2)CCCC1 +AssemblyReady O=C(O)CC1(C(=O)O)CC2C3(C=CN=CC=CC(=O)N13)S2(=O)=O +AssemblyReady COC(=O)c1cccc(C=C(C)C=CCC(=CC(=O)O)C(=O)O)c1O +AssemblyReady O=C(O)c1cccc(C(=O)O)c1-c1c2ccn1n2C(=O)O +AssemblyReady CCNC(=O)CNc1ccccc1C(OC)C(NC(=O)O)NC(=O)O +AssemblyReady NC(c1ccccc1OC(OC(=O)O)C(=O)O)=c1ccc(=CC=O)s1 +AssemblyReady CCC1(C)C(=O)OCC(C2(C=O)CC(C)CC(C(=O)O)C2)C1C(=O)O +INVALID +AssemblyReady COc1ccc(S(O)(O)c2cc(C(=O)O)c(O)cc2C(=O)O)cc1C +INVALID +AssemblyReady COc1cc(C(=O)NC(C)(CC(=O)O)C(=O)O)ccc1O +AssemblyReady CCC(=O)NC(=O)NC(C(=O)O)c1cc(C)cc(CC(=O)O)c1 +INVALID +AssemblyReady Cc1ccc(Nc2ccccc2)c(-c2c(C(=O)O)csc2C(=O)O)c1 +AssemblyReady O=C(O)C1=CC2(C(=O)O)c3cc4c5cc3CCCCC(=O)N4C52C=C1 +INVALID +AssemblyReady C=C(NC(CCCO)C(=O)O)C(CCC(=O)O)N(CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)c1cccc2c1C13N=c4cccc(C(=O)O)c4=C1C3=N2 +AssemblyReady CC1S2=C(C(c3cc(O)cc(O)c3C(=O)O)=C2)C2(C(=O)O)C=CC12C +INVALID +AssemblyReady COC(=O)CCCCCCCC(OC)=C(CCCCC(=O)O)C(=O)O +DISCONNECTED O=C(O)NCCOc1ccc(S)cc1.O=CO +AssemblyReady COC1CC(CCC2=CC=COCC(C(=O)O)=C2)(C(=O)O)C(O)CO1 +AssemblyReady NC(C(=O)O)C(=O)Oc1cc(CC(=O)O)c(O)c(C=O)c1CC(=O)O +AssemblyReady O=CNC(Cc1cc(NCC(=O)O)ccc1OC(=O)O)C(=O)O +AssemblyReady O=C(O)C(=CO)C(=O)c1ccc(C(=O)O)c(-c2ccccc2)c1 +AssemblyReady O=C(O)C1=c2ccc(=C3SC3C(=O)O)cc21 +INVALID +INVALID +AssemblyReady O=C(CCC1CCCC1)NC1(C(=O)O)CCCC(C(=O)O)N1 +AssemblyReady COC12C=C3C1=CC2(OC)C1(C(=O)O)CCCC3(C(=O)O)C1 +AssemblyReady CCC1=CN(CCCN)C(CCCC(=O)O)(C(=O)O)C(CO)=CC=C1 +AssemblyReady O=C(O)C1CC23C(O)=CC(O)(c4ccc(F)cc4)C=C2C1C3C(=O)O +AssemblyReady CC1=COC2=C(C)C(N)(C(=O)O)CC3NC(C(=O)O)C(O)(C2=C1)C3O +AssemblyReady CC1=CC2=C3CC(C(=O)O)(C=CO3)SC(O)C(=C2)C(C(=O)O)=C1 +AssemblyReady CCCC(C)C(OO)(OC(=O)O)C(O)(OCC(O)C(O)C=O)C(=O)O +AssemblyReady NC1=CC=C(C(=O)O)C=CC(=O)CC(c2ccccc2C(=O)O)O1 +AssemblyReady CC(CC(=O)O)C(CCC(=O)O)C(C)C1OC2COC(C)C(O)C2O1 +AssemblyReady NC(=O)OC1(OC(=O)CCC(NCCC(=O)O)C(=O)O)CCCCC1 +INVALID +DISCONNECTED COC1=CC(=O)C(OC)=C1OC(=O)O.O=CC(=O)O +AssemblyReady CCCCCN1CCN2C=CC=C(OC)C2=CC(C(=O)O)(C(=O)O)C1 +AssemblyReady Cn1c(CC(=O)O)c2c3c1CC(=O)C(C(=O)O)=C23 +AssemblyReady COC1=CC(C2(NC(=O)C(N)(CCCCCC(=O)O)C(=O)O)C=C2)=C1 +INVALID +AssemblyReady O=C(O)CNC(=O)c1cc(=O)oc2c(CO)c(C(=O)O)cc(CO)c12 +AssemblyReady CCC1(C=CC2=CC(=O)OC2)C(O)(C(=O)O)CC2(C)C(C(=O)O)C21C +AssemblyReady O=C(O)CN(C(CCO)C(=O)O)C(F)(F)CC(=O)O +AssemblyReady Cc1ccc(C2(O)C3=C(C(=O)C(=O)O)C4(C(C)(C)C(=O)O)C3=C24)cc1 +AssemblyReady COC(=O)C(CCC(=O)O)NC(=O)NCCc1ccc(C(=O)O)cc1 +AssemblyReady O=C(O)CCCCCCCCCC(O)C(O)C1OC1C(O)CC(=O)O +AssemblyReady CC1=CC=C(C(=O)O)C=COC(C(=O)O)C(=N)c2ccc(s2)S1(=O)=O +INVALID +AssemblyReady O=C(NCCc1cccc(C(=O)O)c1O)C1=C2OC2(C(=O)O)C=C1 +AssemblyReady O=C(O)C(=Cc1cc(C(=O)O)cc2c3ccc1c1c-2c31)COCCO +INVALID +AssemblyReady Cn1cc(C(=O)O)c(CCC(=O)O)c1C1=CC=C1 +AssemblyReady CCC=C(C(=O)CC(=O)O)C(=O)C(=O)O +AssemblyReady COC(=O)C(=CCc1cc(C(=O)O)ccc1OCCC(=O)O)C(=O)O +AssemblyReady Cn1sc2c(C(=O)NC3CC(CC(=O)O)(C(=O)O)C3)cccc2c1=O +AssemblyReady CN(C1CCC(CC(=O)O)CC1)C(C(=O)NCCC(=O)O)C(C)(C)O +AssemblyReady CN(S(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C1(O)C=CC=CO1 +AssemblyReady CCC(C)C(=NC(=O)O)NC(=O)O +AssemblyReady O=C(O)C(C(=O)O)C(=O)CC(O)c1cccc(=O)o1 +AssemblyReady CC[SH](CN)c1cc(CC(=O)O)ccc1S(=O)(=O)C(=O)O +INVALID +AssemblyReady CC=C(N)C(=O)OCC(CC(=O)O)C(=O)O +INVALID +AssemblyReady COc1cc(C=O)cc(-c2ccc(C(=O)O)c(C(CN)C(=O)O)c2)c1 +AssemblyReady COC12C=CC(C(=O)O)=CC=C(C(=O)O)C3CCC(C1)C(C3)O2 +AssemblyReady O=C(O)OCCC12C=CC(C3CC4CCCCN3CC4)=C1N2C(=O)O +AssemblyReady NC(=O)C1OC=C2C=C(C(=O)O)C=C(C(=O)O)C1C2 +AssemblyReady O=C(O)C=C1C=CC2=CC12N=CN1C(=O)C(C(=O)O)CSC1=S +INVALID +AssemblyReady CCN(CCCNC(=O)CN1C2=NOC1(C(=O)O)C=C2)CC(=O)O +AssemblyReady CCOC(NC(CC(=O)O)C(=O)O)C12C=CC3=CC1(CNS3(=O)=O)O2 +AssemblyReady CCC1CC(O)C2(O)C(C3CCCCC3C)C(C(=O)O)=CC12C(=O)O +DISCONNECTED COC(=O)c1cc(C(=O)O)cc(NCNC(=O)O)c1C.O +AssemblyReady CCCC(C(=O)OC)N(CCCCC(=O)O)C(=O)C(=O)O +INVALID +AssemblyReady CC1=S234C=C2C(C(=O)O)=CC3=C4C(C(CC(=O)O)c2ccccc2)=N1 +AssemblyReady CCCC1(C2=C(N)C(O)=C2c2cccn2CC(=O)O)CC(C(=O)O)C1 +AssemblyReady NC(=O)CNS(=O)(=O)c1cc(C(=O)O)cc(C(=O)O)c1 +AssemblyReady CC(C)c1ccc(NC(=O)Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1 +AssemblyReady CC(O)CCC(C(=O)O)C(C(=O)O)C12CCC3CC4OC31C2CC4=O +AssemblyReady CCN(CCC=C(CC(=O)O)C(=O)O)C(=O)NC(C)=O +AssemblyReady CCCCCCCCCCCCC(C(=O)O)(C(=O)O)C1CCCCC1 +AssemblyReady O=C(O)C1=CC=CNC(Cc2ccc(O)cc2)(C(=O)O)C(C(=O)O)=C1 +AssemblyReady CC(C(=O)O)N(C)C(=O)N(CCC(=O)O)C(=O)c1ccc(CO)cc1 +AssemblyReady CC1CCN(C(=O)c2cc(C(=O)O)[nH]c2C(=O)O)CC1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..e1bc477a7c964f2f2ee2670822e4ef770b9052b0 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s42_clean.smi @@ -0,0 +1,100 @@ +Cc1c(NCC(=O)O)cccc1C(=O)O +Cc1cccc(C)c1OCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1 +INVALID +O=C(O)N1CCC(C2CCC2)C(N(C(=O)O)c2ccc(F)c(F)c2)C1 +INVALID +CCOC(=O)CN(C(=O)C(=O)O)C(=O)C1(C(=O)O)CC(C)CC(C)C1 +C=CC12OC1(C=CC(=O)O)C(OCCCO)C(C(=O)O)C2(O)C(C)=O +INVALID +O=C(O)CNCc1ccc(C2(CCCC(O)C(=O)O)CCCC2)cc1 +O=Cc1c(NS(=O)(=O)c2cccc(O)c2)cc(C(=O)O)cc1C(=O)O +O=C(O)C(O)=CC(=O)C1=C(OCCc2cc(C(=O)O)on2)CCCC1 +O=C(O)CC1(C(=O)O)CC2C3(C=CN=CC=CC(=O)N13)S2(=O)=O +COC(=O)c1cccc(C=C(C)C=CCC(=CC(=O)O)C(=O)O)c1O +O=C(O)c1cccc(C(=O)O)c1-c1c2ccn1n2C(=O)O +CCNC(=O)CNc1ccccc1C(OC)C(NC(=O)O)NC(=O)O +NC(c1ccccc1OC(OC(=O)O)C(=O)O)=c1ccc(=CC=O)s1 +CCC1(C)C(=O)OCC(C2(C=O)CC(C)CC(C(=O)O)C2)C1C(=O)O +INVALID +COc1ccc(S(O)(O)c2cc(C(=O)O)c(O)cc2C(=O)O)cc1C +INVALID +COc1cc(C(=O)NC(C)(CC(=O)O)C(=O)O)ccc1O +CCC(=O)NC(=O)NC(C(=O)O)c1cc(C)cc(CC(=O)O)c1 +INVALID +Cc1ccc(Nc2ccccc2)c(-c2c(C(=O)O)csc2C(=O)O)c1 +O=C(O)C1=CC2(C(=O)O)c3cc4c5cc3CCCCC(=O)N4C52C=C1 +INVALID +C=C(NC(CCCO)C(=O)O)C(CCC(=O)O)N(CC(=O)O)C(=O)O +CC(C(=O)O)c1cccc2c1C13N=c4cccc(C(=O)O)c4=C1C3=N2 +CC1S2=C(C(c3cc(O)cc(O)c3C(=O)O)=C2)C2(C(=O)O)C=CC12C +INVALID +COC(=O)CCCCCCCC(OC)=C(CCCCC(=O)O)C(=O)O +O=C(O)NCCOc1ccc(S)cc1.O=CO +COC1CC(CCC2=CC=COCC(C(=O)O)=C2)(C(=O)O)C(O)CO1 +NC(C(=O)O)C(=O)Oc1cc(CC(=O)O)c(O)c(C=O)c1CC(=O)O +O=CNC(Cc1cc(NCC(=O)O)ccc1OC(=O)O)C(=O)O +O=C(O)C(=CO)C(=O)c1ccc(C(=O)O)c(-c2ccccc2)c1 +O=C(O)C1=c2ccc(=C3SC3C(=O)O)cc21 +INVALID +INVALID +O=C(CCC1CCCC1)NC1(C(=O)O)CCCC(C(=O)O)N1 +COC12C=C3C1=CC2(OC)C1(C(=O)O)CCCC3(C(=O)O)C1 +CCC1=CN(CCCN)C(CCCC(=O)O)(C(=O)O)C(CO)=CC=C1 +O=C(O)C1CC23C(O)=CC(O)(c4ccc(F)cc4)C=C2C1C3C(=O)O +CC1=COC2=C(C)C(N)(C(=O)O)CC3NC(C(=O)O)C(O)(C2=C1)C3O +CC1=CC2=C3CC(C(=O)O)(C=CO3)SC(O)C(=C2)C(C(=O)O)=C1 +CCCC(C)C(OO)(OC(=O)O)C(O)(OCC(O)C(O)C=O)C(=O)O +NC1=CC=C(C(=O)O)C=CC(=O)CC(c2ccccc2C(=O)O)O1 +CC(CC(=O)O)C(CCC(=O)O)C(C)C1OC2COC(C)C(O)C2O1 +NC(=O)OC1(OC(=O)CCC(NCCC(=O)O)C(=O)O)CCCCC1 +INVALID +COC1=CC(=O)C(OC)=C1OC(=O)O.O=CC(=O)O +CCCCCN1CCN2C=CC=C(OC)C2=CC(C(=O)O)(C(=O)O)C1 +Cn1c(CC(=O)O)c2c3c1CC(=O)C(C(=O)O)=C23 +COC1=CC(C2(NC(=O)C(N)(CCCCCC(=O)O)C(=O)O)C=C2)=C1 +INVALID +O=C(O)CNC(=O)c1cc(=O)oc2c(CO)c(C(=O)O)cc(CO)c12 +CCC1(C=CC2=CC(=O)OC2)C(O)(C(=O)O)CC2(C)C(C(=O)O)C21C +O=C(O)CN(C(CCO)C(=O)O)C(F)(F)CC(=O)O +Cc1ccc(C2(O)C3=C(C(=O)C(=O)O)C4(C(C)(C)C(=O)O)C3=C24)cc1 +COC(=O)C(CCC(=O)O)NC(=O)NCCc1ccc(C(=O)O)cc1 +O=C(O)CCCCCCCCCC(O)C(O)C1OC1C(O)CC(=O)O +CC1=CC=C(C(=O)O)C=COC(C(=O)O)C(=N)c2ccc(s2)S1(=O)=O +INVALID +O=C(NCCc1cccc(C(=O)O)c1O)C1=C2OC2(C(=O)O)C=C1 +O=C(O)C(=Cc1cc(C(=O)O)cc2c3ccc1c1c-2c31)COCCO +INVALID +Cn1cc(C(=O)O)c(CCC(=O)O)c1C1=CC=C1 +CCC=C(C(=O)CC(=O)O)C(=O)C(=O)O +COC(=O)C(=CCc1cc(C(=O)O)ccc1OCCC(=O)O)C(=O)O +Cn1sc2c(C(=O)NC3CC(CC(=O)O)(C(=O)O)C3)cccc2c1=O +CN(C1CCC(CC(=O)O)CC1)C(C(=O)NCCC(=O)O)C(C)(C)O +CN(S(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C1(O)C=CC=CO1 +CCC(C)C(=NC(=O)O)NC(=O)O +O=C(O)C(C(=O)O)C(=O)CC(O)c1cccc(=O)o1 +CC[SH](CN)c1cc(CC(=O)O)ccc1S(=O)(=O)C(=O)O +INVALID +CC=C(N)C(=O)OCC(CC(=O)O)C(=O)O +INVALID +COc1cc(C=O)cc(-c2ccc(C(=O)O)c(C(CN)C(=O)O)c2)c1 +COC12C=CC(C(=O)O)=CC=C(C(=O)O)C3CCC(C1)C(C3)O2 +O=C(O)OCCC12C=CC(C3CC4CCCCN3CC4)=C1N2C(=O)O +NC(=O)C1OC=C2C=C(C(=O)O)C=C(C(=O)O)C1C2 +O=C(O)C=C1C=CC2=CC12N=CN1C(=O)C(C(=O)O)CSC1=S +INVALID +CCN(CCCNC(=O)CN1C2=NOC1(C(=O)O)C=C2)CC(=O)O +CCOC(NC(CC(=O)O)C(=O)O)C12C=CC3=CC1(CNS3(=O)=O)O2 +CCC1CC(O)C2(O)C(C3CCCCC3C)C(C(=O)O)=CC12C(=O)O +COC(=O)c1cc(C(=O)O)cc(NCNC(=O)O)c1C.O +CCCC(C(=O)OC)N(CCCCC(=O)O)C(=O)C(=O)O +INVALID +CC1=S234C=C2C(C(=O)O)=CC3=C4C(C(CC(=O)O)c2ccccc2)=N1 +CCCC1(C2=C(N)C(O)=C2c2cccn2CC(=O)O)CC(C(=O)O)C1 +NC(=O)CNS(=O)(=O)c1cc(C(=O)O)cc(C(=O)O)c1 +CC(C)c1ccc(NC(=O)Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1 +CC(O)CCC(C(=O)O)C(C(=O)O)C12CCC3CC4OC31C2CC4=O +CCN(CCC=C(CC(=O)O)C(=O)O)C(=O)NC(C)=O +CCCCCCCCCCCCC(C(=O)O)(C(=O)O)C1CCCCC1 +O=C(O)C1=CC=CNC(Cc2ccc(O)cc2)(C(=O)O)C(C(=O)O)=C1 +CC(C(=O)O)N(C)C(=O)N(CCC(=O)O)C(=O)c1ccc(CO)cc1 +CC1CCN(C(=O)c2cc(C(=O)O)[nH]c2C(=O)O)CC1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..d2cc77822db9f19b9e124e7376dc4370450061d1 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s456.smi @@ -0,0 +1,100 @@ +AssemblyReady O=C(O)C1=CC23C=CC14NC2CCC43C(=O)O +AssemblyReady CC1=C(C(=O)O)C2(OC(=O)O)OC2=C1C(O)C(CS(=O)(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(=O)C(=O)O +AssemblyReady CCCC(=C(N)C(=O)O)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CCOC(=O)C(O)(CC(OCC)C(=CC(=O)O)OCCOC)C(=O)O +AssemblyReady O=C(O)CCC(=O)C(=O)C(=O)O +AssemblyReady CC(Cc1cc(CNC(=O)CSCC(=O)O)ccc1C(=O)O)C(=O)O +AssemblyReady CC1(C)C(C(=O)O)C(C(=O)O)NC(=O)C2CC3C4(C2)C1C1=S2C=C1C324 +AssemblyReady CCNC(C)(CCCC(C)CNC(=O)C(=O)O)C(=O)O +AssemblyReady O=C(O)c1ccc(-c2c(C(=O)O)ncc3cc(O)c(O)cc23)cc1O +AssemblyReady O=C(O)CCCC(NCc1cccc(Cc2ccccc2)c1)C(=O)O +INVALID +AssemblyReady COCCNC(=O)C1=CC(S(=O)(=O)O)=CCC(CC(=O)O)=C1C(=O)O +AssemblyReady CC1=C(C)C2C3C4C(C(=O)O)=C(C(=O)O)OC56C2C1=CC31CC15C46O +AssemblyReady CCN(C)C(O)(O)C(Cc1ccc(OC)c(OC(=O)O)c1)NC(=O)O +AssemblyReady O=C(O)c1cc(O)ccc1Nc1ccc(C(=O)O)c(C(=O)O)c1 +AssemblyReady CCCCCCC(O)C(CC=CCCCCC(=O)O)NC(=O)C(=O)O +INVALID +AssemblyReady CC(Oc1cccc(C(=O)O)c1CCC(O)c1ccccc1)C(=O)O +AssemblyReady COc1ccc(C(=O)O)c(C2=C(C3=CC(O)=C3C(=O)O)O2)c1O +AssemblyReady O=C(O)Cc1oc2nc1C#CC1(C(=O)O)CCC1=CC=CC=COC2 +AssemblyReady CCCCCC(C)(NC(=O)C(CC)NC(=O)CC(N)C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C12C=CC(=O)CC(C(=O)O)(C=C1)C=C2 +AssemblyReady CC1=CN(CC(=O)O)C(C(=O)O)C(C)=C1 +AssemblyReady C=CC(=O)OCCC(CN(CCO)c1cccc(C(=O)O)c1)C(=O)O +AssemblyReady CCCN(C)C(=O)C(NC(=O)O)C(C)C(=O)O +AssemblyReady O=C(O)NC(CCc1ccccc1)C1=CC2(C=CC=C1)CC2C(=O)O +AssemblyReady NC(CNCC(=O)O)=C1CCC(CO)N(CO)C1CC(=O)O +AssemblyReady CCCCN(C)C(C)CC(=O)NC(CCC(=O)O)CCC(O)C(=O)O +AssemblyReady CC(C)C(=O)N(CCCO)CCCC(=O)C(CC(N)C(=O)O)C(=O)O +INVALID +INVALID +AssemblyReady CC1=C(OC(=O)O)CCCC(C(=O)O)N=C(N)N=C1NC(=O)C(=O)O +AssemblyReady Cc1ccc(-c2cc(C(=O)O)ccc2OCCCC(=O)O)c(C#N)c1 +AssemblyReady CC(=O)OC(O)(CO)CCCNC(C(=O)O)C(C)CCC(=O)C(=O)O +AssemblyReady O=Cc1ccc2cccc(Cc3cccc(C(=O)O)c3C(=O)O)c2c1 +DISCONNECTED CC(=O)O.O.O=C(O)C(F)(F)C(F)(F)F.O=C(O)OCCC(F)(F)F +INVALID +INVALID +AssemblyReady O=C(O)CNCCC(=Cc1ccc(NCC(=O)O)cc1O)C(=O)O +AssemblyReady Cc1c2cc3oc(C(=O)O)c3c(CC(=O)O)c2cc2n1C(=O)OCC2 +AssemblyReady C=CCc1c(C(=O)O)c(OC)c2c3c1C1=CC3(C=C1C(=O)O)CO2 +AssemblyReady O=C(O)C1=C2NC34C5=C2C2(O1)C(=O)NC(C(=O)O)C1C6=CC1(C5=C63)N42 +INVALID +AssemblyReady O=CC(=O)OC(CCCC(=O)O)CC(=O)O +INVALID +AssemblyReady O=C(O)CNS(=O)(=O)c1cccc(N(CC(=O)O)c2ccccc2)c1 +INVALID +AssemblyReady CC(=O)NN=C(CCCC(=O)O)c1ccc(C(F)(F)F)c(C(=O)O)c1 +AssemblyReady O=C(O)CNC(=O)c1cc(-c2ccccc2C(=O)O)c(C(=O)O)s1 +AssemblyReady Cc1cccc(C(=O)O)c1-c1cc2c[nH]c(C(=O)O)cc(O)c3c1c23 +INVALID +AssemblyReady O=C(O)NCCC1Nc2cc(C(=O)O)cc(n2)[N+]1([O-])O +AssemblyReady O=C1OC(C(=O)O)C(C(=O)O)CC23OC=CC=I24C(C2CC2)=CC1=C34 +AssemblyReady COCC(C(=O)O)=C(N)C(C)(O)C(=O)O +INVALID +INVALID +INVALID +AssemblyReady O=C(O)CCCCCC(=O)NCC(=O)c1ccc(C(=O)C(=O)O)cc1 +AssemblyReady CC(C)C(CC(=O)O)(CC(=O)O)OC1CC(O)C(O)C(O)(C(=O)O)C1 +INVALID +AssemblyReady COCCCN(CC1(CC(=O)O)CC1)c1ccccc1C(=O)O +AssemblyReady CC(C)C(C(=O)CCCC(=O)NCCC(=O)O)C(=O)CC(=O)O +AssemblyReady O=C(O)COc1cc2c3cc1=CC1(C(=O)O)C=2C(=C3)c2cccc1c2 +AssemblyReady O=C(O)CC(OC(=O)O)C(=O)NC(CCCC(=O)OC(=O)O)C(=O)O +AssemblyReady CCCNc1c(CC(O)CC(=O)O)ccc(C)c1C(=O)O +AssemblyReady O=C1c2ccc(F)c(c2)[N+]([O-])(O)c2cc1ccc2C(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(C)(C(=O)O)C(=O)N(CCCCC(=O)COC(=O)CN)CC(=O)O +AssemblyReady O=C(NC(C(=O)O)c1sccc1C(=O)O)c1ccc2ccccc2c1 +AssemblyReady Cc1cc(CCCCCC(CCCC(=O)O)C(=O)O)c2c(c1)CCC2 +AssemblyReady CC(=O)OCCCN(CC(=O)O)CC(C)(NC(=O)C(C)C)C(=O)O +AssemblyReady O=C(O)Oc1ccc2cc1C=CC=C(C(=O)O)C=CNC(=O)C(=O)N2 +AssemblyReady CC(C)C1=CC=C(N(CC(=O)O)C(=O)O)CC(C(=O)O)NC=C1 +AssemblyReady Cn1c(C(=O)O)cc(CCC(=O)O)c1SCc1cccc(C(=O)O)c1 +INVALID +AssemblyReady COC(=O)c1ccc(OCCCCCC(=O)O)cc1CC(=O)C(=O)O +AssemblyReady CN1CCc2cc(-c3ccc(C(=O)O)c(CO)c3)c(C(=O)O)cc2C1 +AssemblyReady O=C(O)CCNC(=O)c1ccc(F)cc1-c1cccc(CC(=O)O)c1 +AssemblyReady N#SCN1CCN(c2ccc(C(=O)O)cc2C(=O)O)CC1 +AssemblyReady CC(CCCC1CCC2=C3OC(C)(C=C2)C31C#N)(OC(=O)O)C(=O)O +INVALID +AssemblyReady CC(Nc1ccc(C(=O)O)cc1)=C(C(=O)O)N(CC(=O)O)C(=O)CO +AssemblyReady O=C(O)CCC(CC(=O)CCC1=C=C(CC(S)C(=O)O)N=C1)C(O)O +AssemblyReady O=C(O)COc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1 +AssemblyReady COc1c(N2C=CC3(C(=O)O)C=C23)c2c(n1C(=O)NCCC(=O)O)O2 +AssemblyReady O=C(O)CC12C=CC(OC(F)(F)F)=CC1(C(=O)O)c1cccc2n1 +AssemblyReady CNC(CC(CCC1CC(C(=O)O)=C(CO)C[SH]1O)C(=O)O)C(N)=O +AssemblyReady CCc1cc(C(=O)O)c2c(c1)c(C(C)=O)cn2C(=O)C(=O)O +AssemblyReady CC(CC(=O)O)C(C=O)OC(=O)O +AssemblyReady CN(C(C=O)CNc1ccc(CC(=O)O)cc1OC(=O)O)S(C)(=O)=O +AssemblyReady CCC(=CCCCCCC(O)(O)C(=O)C(=O)O)CCCCCC(=O)O +AssemblyReady CC=CS(C)=CNc1ccc(C(=O)O)cc1C(=O)O +AssemblyReady CC(=CCCC1CCC(C(=O)O)CC1)CCC(O)CC(=O)CC(=O)O +AssemblyReady Cc1ccc(C)c(NC(C)C(=O)N2CCC(C(=O)O)CC2C(=O)O)c1 +INVALID +AssemblyReady Cc1nc(-c2cc(CC(=O)O)ccc2OCCC(=O)O)cs1 +INVALID +AssemblyReady O=C(O)OC1CC2OC13C2OC1=NC=NC2=NC=NC21C3OC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..f36fbd6854ec8b3f2975ccd4cf91eae3b0054309 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_guid_s456_clean.smi @@ -0,0 +1,100 @@ +O=C(O)C1=CC23C=CC14NC2CCC43C(=O)O +CC1=C(C(=O)O)C2(OC(=O)O)OC2=C1C(O)C(CS(=O)(=O)O)C(=O)O +O=C(O)CCC(=O)C(=O)O +CCCC(=C(N)C(=O)O)C(C(=O)O)C(=O)O +INVALID +CCOC(=O)C(O)(CC(OCC)C(=CC(=O)O)OCCOC)C(=O)O +O=C(O)CCC(=O)C(=O)C(=O)O +CC(Cc1cc(CNC(=O)CSCC(=O)O)ccc1C(=O)O)C(=O)O +CC1(C)C(C(=O)O)C(C(=O)O)NC(=O)C2CC3C4(C2)C1C1=S2C=C1C324 +CCNC(C)(CCCC(C)CNC(=O)C(=O)O)C(=O)O +O=C(O)c1ccc(-c2c(C(=O)O)ncc3cc(O)c(O)cc23)cc1O +O=C(O)CCCC(NCc1cccc(Cc2ccccc2)c1)C(=O)O +INVALID +COCCNC(=O)C1=CC(S(=O)(=O)O)=CCC(CC(=O)O)=C1C(=O)O +CC1=C(C)C2C3C4C(C(=O)O)=C(C(=O)O)OC56C2C1=CC31CC15C46O +CCN(C)C(O)(O)C(Cc1ccc(OC)c(OC(=O)O)c1)NC(=O)O +O=C(O)c1cc(O)ccc1Nc1ccc(C(=O)O)c(C(=O)O)c1 +CCCCCCC(O)C(CC=CCCCCC(=O)O)NC(=O)C(=O)O +INVALID +CC(Oc1cccc(C(=O)O)c1CCC(O)c1ccccc1)C(=O)O +COc1ccc(C(=O)O)c(C2=C(C3=CC(O)=C3C(=O)O)O2)c1O +O=C(O)Cc1oc2nc1C#CC1(C(=O)O)CCC1=CC=CC=COC2 +CCCCCC(C)(NC(=O)C(CC)NC(=O)CC(N)C(=O)O)C(=O)O +CC(C(=O)O)C12C=CC(=O)CC(C(=O)O)(C=C1)C=C2 +CC1=CN(CC(=O)O)C(C(=O)O)C(C)=C1 +C=CC(=O)OCCC(CN(CCO)c1cccc(C(=O)O)c1)C(=O)O +CCCN(C)C(=O)C(NC(=O)O)C(C)C(=O)O +O=C(O)NC(CCc1ccccc1)C1=CC2(C=CC=C1)CC2C(=O)O +NC(CNCC(=O)O)=C1CCC(CO)N(CO)C1CC(=O)O +CCCCN(C)C(C)CC(=O)NC(CCC(=O)O)CCC(O)C(=O)O +CC(C)C(=O)N(CCCO)CCCC(=O)C(CC(N)C(=O)O)C(=O)O +INVALID +INVALID +CC1=C(OC(=O)O)CCCC(C(=O)O)N=C(N)N=C1NC(=O)C(=O)O +Cc1ccc(-c2cc(C(=O)O)ccc2OCCCC(=O)O)c(C#N)c1 +CC(=O)OC(O)(CO)CCCNC(C(=O)O)C(C)CCC(=O)C(=O)O +O=Cc1ccc2cccc(Cc3cccc(C(=O)O)c3C(=O)O)c2c1 +CC(=O)O.O.O=C(O)C(F)(F)C(F)(F)F.O=C(O)OCCC(F)(F)F +INVALID +INVALID +O=C(O)CNCCC(=Cc1ccc(NCC(=O)O)cc1O)C(=O)O +Cc1c2cc3oc(C(=O)O)c3c(CC(=O)O)c2cc2n1C(=O)OCC2 +C=CCc1c(C(=O)O)c(OC)c2c3c1C1=CC3(C=C1C(=O)O)CO2 +O=C(O)C1=C2NC34C5=C2C2(O1)C(=O)NC(C(=O)O)C1C6=CC1(C5=C63)N42 +INVALID +O=CC(=O)OC(CCCC(=O)O)CC(=O)O +INVALID +O=C(O)CNS(=O)(=O)c1cccc(N(CC(=O)O)c2ccccc2)c1 +INVALID +CC(=O)NN=C(CCCC(=O)O)c1ccc(C(F)(F)F)c(C(=O)O)c1 +O=C(O)CNC(=O)c1cc(-c2ccccc2C(=O)O)c(C(=O)O)s1 +Cc1cccc(C(=O)O)c1-c1cc2c[nH]c(C(=O)O)cc(O)c3c1c23 +INVALID +O=C(O)NCCC1Nc2cc(C(=O)O)cc(n2)[N+]1([O-])O +O=C1OC(C(=O)O)C(C(=O)O)CC23OC=CC=I24C(C2CC2)=CC1=C34 +COCC(C(=O)O)=C(N)C(C)(O)C(=O)O +INVALID +INVALID +INVALID +O=C(O)CCCCCC(=O)NCC(=O)c1ccc(C(=O)C(=O)O)cc1 +CC(C)C(CC(=O)O)(CC(=O)O)OC1CC(O)C(O)C(O)(C(=O)O)C1 +INVALID +COCCCN(CC1(CC(=O)O)CC1)c1ccccc1C(=O)O +CC(C)C(C(=O)CCCC(=O)NCCC(=O)O)C(=O)CC(=O)O +O=C(O)COc1cc2c3cc1=CC1(C(=O)O)C=2C(=C3)c2cccc1c2 +O=C(O)CC(OC(=O)O)C(=O)NC(CCCC(=O)OC(=O)O)C(=O)O +CCCNc1c(CC(O)CC(=O)O)ccc(C)c1C(=O)O +O=C1c2ccc(F)c(c2)[N+]([O-])(O)c2cc1ccc2C(C(=O)O)C(=O)O +INVALID +CC(C)(C(=O)O)C(=O)N(CCCCC(=O)COC(=O)CN)CC(=O)O +O=C(NC(C(=O)O)c1sccc1C(=O)O)c1ccc2ccccc2c1 +Cc1cc(CCCCCC(CCCC(=O)O)C(=O)O)c2c(c1)CCC2 +CC(=O)OCCCN(CC(=O)O)CC(C)(NC(=O)C(C)C)C(=O)O +O=C(O)Oc1ccc2cc1C=CC=C(C(=O)O)C=CNC(=O)C(=O)N2 +CC(C)C1=CC=C(N(CC(=O)O)C(=O)O)CC(C(=O)O)NC=C1 +Cn1c(C(=O)O)cc(CCC(=O)O)c1SCc1cccc(C(=O)O)c1 +INVALID +COC(=O)c1ccc(OCCCCCC(=O)O)cc1CC(=O)C(=O)O +CN1CCc2cc(-c3ccc(C(=O)O)c(CO)c3)c(C(=O)O)cc2C1 +O=C(O)CCNC(=O)c1ccc(F)cc1-c1cccc(CC(=O)O)c1 +N#SCN1CCN(c2ccc(C(=O)O)cc2C(=O)O)CC1 +CC(CCCC1CCC2=C3OC(C)(C=C2)C31C#N)(OC(=O)O)C(=O)O +INVALID +CC(Nc1ccc(C(=O)O)cc1)=C(C(=O)O)N(CC(=O)O)C(=O)CO +O=C(O)CCC(CC(=O)CCC1=C=C(CC(S)C(=O)O)N=C1)C(O)O +O=C(O)COc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1 +COc1c(N2C=CC3(C(=O)O)C=C23)c2c(n1C(=O)NCCC(=O)O)O2 +O=C(O)CC12C=CC(OC(F)(F)F)=CC1(C(=O)O)c1cccc2n1 +CNC(CC(CCC1CC(C(=O)O)=C(CO)C[SH]1O)C(=O)O)C(N)=O +CCc1cc(C(=O)O)c2c(c1)c(C(C)=O)cn2C(=O)C(=O)O +CC(CC(=O)O)C(C=O)OC(=O)O +CN(C(C=O)CNc1ccc(CC(=O)O)cc1OC(=O)O)S(C)(=O)=O +CCC(=CCCCCCC(O)(O)C(=O)C(=O)O)CCCCCC(=O)O +CC=CS(C)=CNc1ccc(C(=O)O)cc1C(=O)O +CC(=CCCC1CCC(C(=O)O)CC1)CCC(O)CC(=O)CC(=O)O +Cc1ccc(C)c(NC(C)C(=O)N2CCC(C(=O)O)CC2C(=O)O)c1 +INVALID +Cc1nc(-c2cc(CC(=O)O)ccc2OCCC(=O)O)cs1 +INVALID +O=C(O)OC1CC2OC13C2OC1=NC=NC2=NC=NC21C3OC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..8948f869e798f547240b2859a0f2938c785752e6 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s123.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C=C(c1ccccc1OC)N1CCN(C)CCOc2ccccc21 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCC(=O)C1=Nc2cccc(c2)NCC(C2CC2)=C1.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CO.COC(=O)O.Cc1ccccc1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..597d5701e9e070c205ec50397abb1f744011b52e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s123_clean.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.C=C(c1ccccc1OC)N1CCN(C)CCOc2ccccc21 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.CCC(=O)C1=Nc2cccc(c2)NCC(C2CC2)=C1.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.CO.COC(=O)O.Cc1ccccc1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..f8ae44f9a5eccbfaf1bbde24a7034c3b3a97bf9f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s42.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C=C1CC=CC(C)=C(CC)C=Cc2cccc1c2[SH](=C)=O.CN.Cl +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCC.Nc1ccccc1CNCCn1ncc2cncnc21.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C.C.C.C.C.CCCC(C)C(=O)NC +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +Valid CC1=C2CCC3=C(CCCCCCC1)C14N=C(OC1CCC3)C2N4 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..aece3fe2679c128f0e78b83ca2af2f9cabdbea4c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s42_clean.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.C=C1CC=CC(C)=C(CC)C=Cc2cccc1c2[SH](=C)=O.CN.Cl +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.CCC.Nc1ccccc1CNCCn1ncc2cncnc21.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.C.C.C.C.C.CCCC(C)C(=O)NC +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +CC1=C2CCC3=C(CCCCCCC1)C14N=C(OC1CCC3)C2N4 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..67b630355bf791349bbddb1cb2eedccaaefae3bb --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s456.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C.CCN(CC)CC1=C(C)N1CC.c1ccccc1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CC(O)O.CCOc1ccc(C(C)=O)cc1.N.O=[SH](=O)O.S +DISCONNECTED C.CCOc1ccccccc(O)c(C(N)=NC2Cc3ccc2o3)c1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CC1C(=O)N(Cc2ccc(CCO)cc2)CC1CC(C)(C)C(=O)O.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..87c54c101d687175f94035ba41efbb3a6e8cec7d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/base_noguid_s456_clean.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.C.CCN(CC)CC1=C(C)N1CC.c1ccccc1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +CC(O)O.CCOc1ccc(C(C)=O)cc1.N.O=[SH](=O)O.S +C.CCOc1ccccccc(O)c(C(N)=NC2Cc3ccc2o3)c1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +CC1C(=O)N(Cc2ccc(CCO)cc2)CC1CC(C)(C)C(=O)O.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214030_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214030_final.json new file mode 100644 index 0000000000000000000000000000000000000000..c9fb351cb006f8168395a00fa6eaf7b1e34b40d0 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214030_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "Cc1c(NCC(=O)O)cccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H11NO4", + "mw": 209.2, + "polararea": 86.63, + "xlogp": 1.19, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "Cc1cccc(C)c1OCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H17NO6", + "mw": 343.34, + "polararea": 112.93, + "xlogp": 2.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "O=C(O)N1CCC(C2CCC2)C(N(C(=O)O)c2ccc(F)c(F)c2)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H20F2N2O4", + "mw": 354.35, + "polararea": 81.08, + "xlogp": 3.62, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCOC(=O)CN(C(=O)C(=O)O)C(=O)C1(C(=O)O)CC(C)CC(C)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H23NO8", + "mw": 357.36, + "polararea": 138.28, + "xlogp": 0.52, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "C=CC12OC1(C=CC(=O)O)C(OCCCO)C(C(=O)O)C2(O)C(C)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20O9", + "mw": 356.33, + "polararea": 153.89, + "xlogp": -0.88, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "O=C(O)CNCc1ccc(C2(CCCC(O)C(=O)O)CCCC2)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H27NO5", + "mw": 349.43, + "polararea": 106.86, + "xlogp": 2.29, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "O=Cc1c(NS(=O)(=O)c2cccc(O)c2)cc(C(=O)O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H11NO8S", + "mw": 365.32, + "polararea": 158.07, + "xlogp": 1.4, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)C(O)=CC(=O)C1=C(OCCc2cc(C(=O)O)on2)CCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H17NO8", + "mw": 351.31, + "polararea": 147.16, + "xlogp": 1.86, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "O=C(O)CC1(C(=O)O)CC2C3(C=CN=CC=CC(=O)N13)S2(=O)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H12N2O7S", + "mw": 340.31, + "polararea": 141.41, + "xlogp": -0.84, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "COC(=O)c1cccc(C=C(C)C=CCC(=CC(=O)O)C(=O)O)c1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H18O7", + "mw": 346.34, + "polararea": 121.13, + "xlogp": 2.62, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "O=C(O)c1cccc(C(=O)O)c1-c1c2ccn1n2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H8N2O6", + "mw": 288.22, + "polararea": 121.24, + "xlogp": 1.77, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CCNC(=O)CNc1ccccc1C(OC)C(NC(=O)O)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N4O6", + "mw": 354.36, + "polararea": 149.02, + "xlogp": 0.78, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "NC(c1ccccc1OC(OC(=O)O)C(=O)O)=c1ccc(=CC=O)s1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H13NO7S", + "mw": 363.35, + "polararea": 136.15, + "xlogp": 0.33, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC1(C)C(=O)OCC(C2(C=O)CC(C)CC(C(=O)O)C2)C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O7", + "mw": 354.4, + "polararea": 117.97, + "xlogp": 1.98, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "COc1ccc(S(O)(O)c2cc(C(=O)O)c(O)cc2C(=O)O)cc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H16O8S", + "mw": 368.36, + "polararea": 144.52, + "xlogp": 3.27, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "COc1cc(C(=O)NC(C)(CC(=O)O)C(=O)O)ccc1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H15NO7", + "mw": 297.26, + "polararea": 133.16, + "xlogp": 0.45, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(=O)NC(=O)NC(C(=O)O)c1cc(C)cc(CC(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H18N2O6", + "mw": 322.32, + "polararea": 132.8, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "Cc1ccc(Nc2ccccc2)c(-c2c(C(=O)O)csc2C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H15NO4S", + "mw": 353.4, + "polararea": 86.63, + "xlogp": 4.86, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "O=C(O)C1=CC2(C(=O)O)c3cc4c5cc3CCCCC(=O)N4C52C=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C19H15NO5", + "mw": 337.33, + "polararea": 94.91, + "xlogp": 1.87, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "C=C(NC(CCCO)C(=O)O)C(CCC(=O)O)N(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22N2O9", + "mw": 362.34, + "polararea": 184.7, + "xlogp": -0.39, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(C(=O)O)c1cccc2c1C13N=c4cccc(C(=O)O)c4=C1C3=N2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H12N2O4", + "mw": 332.32, + "polararea": 99.32, + "xlogp": 1.35, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "CC1S2=C(C(c3cc(O)cc(O)c3C(=O)O)=C2)C2(C(=O)O)C=CC12C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H16O6S", + "mw": 360.39, + "polararea": 115.06, + "xlogp": 2.64, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "COC(=O)CCCCCCCC(OC)=C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H30O7", + "mw": 358.43, + "polararea": 110.13, + "xlogp": 3.52, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCOc1ccc(S)cc1.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13NO5S", + "mw": 259.28, + "polararea": 95.86, + "xlogp": 1.32, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "COC1CC(CCC2=CC=COCC(C(=O)O)=C2)(C(=O)O)C(O)CO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H22O8", + "mw": 354.36, + "polararea": 122.52, + "xlogp": 1.07, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "NC(C(=O)O)C(=O)Oc1cc(CC(=O)O)c(O)c(C=O)c1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H13NO10", + "mw": 355.26, + "polararea": 201.52, + "xlogp": -1.22, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 8, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "O=CNC(Cc1cc(NCC(=O)O)ccc1OC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H14N2O8", + "mw": 326.26, + "polararea": 162.26, + "xlogp": -0.02, + "heavycnt": 23, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "O=C(O)C(=CO)C(=O)c1ccc(C(=O)O)c(-c2ccccc2)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H12O6", + "mw": 312.28, + "polararea": 111.9, + "xlogp": 2.76, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "O=C(O)C1=c2ccc(=C3SC3C(=O)O)cc21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H6O4S", + "mw": 234.23, + "polararea": 74.6, + "xlogp": -0.41, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "O=C(CCC1CCCC1)NC1(C(=O)O)CCCC(C(=O)O)N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O5", + "mw": 312.37, + "polararea": 115.73, + "xlogp": 1.08, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "COC12C=C3C1=CC2(OC)C1(C(=O)O)CCCC3(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H18O6", + "mw": 306.31, + "polararea": 93.06, + "xlogp": 1.37, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCC1=CN(CCCN)C(CCCC(=O)O)(C(=O)O)C(CO)=CC=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H28N2O5", + "mw": 352.43, + "polararea": 124.09, + "xlogp": 1.5, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "O=C(O)C1CC23C(O)=CC(O)(c4ccc(F)cc4)C=C2C1C3C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H15FO6", + "mw": 346.31, + "polararea": 115.06, + "xlogp": 1.82, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CC1=COC2=C(C)C(N)(C(=O)O)CC3NC(C(=O)O)C(O)(C2=C1)C3O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 162.34, + "xlogp": -1.18, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC1=CC2=C3CC(C(=O)O)(C=CO3)SC(O)C(=C2)C(C(=O)O)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H14O6S", + "mw": 334.35, + "polararea": 104.06, + "xlogp": 1.96, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CCCC(C)C(OO)(OC(=O)O)C(O)(OCC(O)C(O)C=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H22O12", + "mw": 370.31, + "polararea": 200.28, + "xlogp": -0.99, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 10, + "rotbonds": 12 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "NC1=CC=C(C(=O)O)C=CC(=O)CC(c2ccccc2C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H15NO6", + "mw": 329.31, + "polararea": 126.92, + "xlogp": 1.78, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CCC(=O)O)C(C)C1OC2COC(C)C(O)C2O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O8", + "mw": 360.4, + "polararea": 122.52, + "xlogp": 1.1, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "NC(=O)OC1(OC(=O)CCC(NCCC(=O)O)C(=O)O)CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 165.25, + "xlogp": 0.58, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "COC1=CC(=O)C(OC)=C1OC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H10O9", + "mw": 274.18, + "polararea": 136.43, + "xlogp": -0.08, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 4 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCCCCN1CCN2C=CC=C(OC)C2=CC(C(=O)O)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26N2O5", + "mw": 350.42, + "polararea": 90.31, + "xlogp": 1.89, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "Cn1c(CC(=O)O)c2c3c1CC(=O)C(C(=O)O)=C23", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H9NO5", + "mw": 247.21, + "polararea": 96.6, + "xlogp": -0.02, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "COC1=CC(C2(NC(=O)C(N)(CCCCCC(=O)O)C(=O)O)C=C2)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H22N2O6", + "mw": 350.37, + "polararea": 138.95, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "O=C(O)CNC(=O)c1cc(=O)oc2c(CO)c(C(=O)O)cc(CO)c12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H13NO9", + "mw": 351.27, + "polararea": 174.37, + "xlogp": -0.71, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "CCC1(C=CC2=CC(=O)OC2)C(O)(C(=O)O)CC2(C)C(C(=O)O)C21C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H22O7", + "mw": 350.37, + "polararea": 121.13, + "xlogp": 1.37, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "O=C(O)CN(C(CCO)C(=O)O)C(F)(F)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13F2NO7", + "mw": 285.2, + "polararea": 135.37, + "xlogp": -0.72, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "Cc1ccc(C2(O)C3=C(C(=O)C(=O)O)C4(C(C)(C)C(=O)O)C3=C24)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H16O6", + "mw": 340.33, + "polararea": 111.9, + "xlogp": 1.57, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "COC(=O)C(CCC(=O)O)NC(=O)NCCc1ccc(C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 142.03, + "xlogp": 0.63, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCC(O)C(O)C1OC1C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O8", + "mw": 362.42, + "polararea": 147.82, + "xlogp": 0.91, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC1=CC=C(C(=O)O)C=COC(C(=O)O)C(=N)c2ccc(s2)S1(=O)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H13NO7S2", + "mw": 383.4, + "polararea": 141.82, + "xlogp": 1.8, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "O=C(NCCc1cccc(C(=O)O)c1O)C1=C2OC2(C(=O)O)C=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H13NO7", + "mw": 331.28, + "polararea": 136.46, + "xlogp": 0.43, + "heavycnt": 24, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "O=C(O)C(=Cc1cc(C(=O)O)cc2c3ccc1c1c-2c31)COCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H14O6", + "mw": 338.32, + "polararea": 104.06, + "xlogp": 2.59, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "Cn1cc(C(=O)O)c(CCC(=O)O)c1C1=CC=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H13NO4", + "mw": 247.25, + "polararea": 79.53, + "xlogp": 1.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCC=C(C(=O)CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H10O6", + "mw": 214.17, + "polararea": 108.74, + "xlogp": 0.02, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "COC(=O)C(=CCc1cc(C(=O)O)ccc1OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H16O9", + "mw": 352.3, + "polararea": 147.43, + "xlogp": 0.96, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "Cn1sc2c(C(=O)NC3CC(CC(=O)O)(C(=O)O)C3)cccc2c1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H16N2O6S", + "mw": 364.38, + "polararea": 125.7, + "xlogp": 1.04, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CN(C1CCC(CC(=O)O)CC1)C(C(=O)NCCC(=O)O)C(C)(C)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O6", + "mw": 358.44, + "polararea": 127.17, + "xlogp": 0.68, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CN(S(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C1(O)C=CC=CO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H13NO7S", + "mw": 339.33, + "polararea": 124.37, + "xlogp": 0.78, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "CCC(C)C(=NC(=O)O)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12N2O4", + "mw": 188.18, + "polararea": 98.99, + "xlogp": 1.38, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)C(=O)CC(O)c1cccc(=O)o1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H10O8", + "mw": 270.19, + "polararea": 142.11, + "xlogp": -0.58, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC[SH](CN)c1cc(CC(=O)O)ccc1S(=O)(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO6S2", + "mw": 335.4, + "polararea": 134.76, + "xlogp": 1.06, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CC=C(N)C(=O)OCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 126.92, + "xlogp": -0.43, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "COc1cc(C=O)cc(-c2ccc(C(=O)O)c(C(CN)C(=O)O)c2)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H17NO6", + "mw": 343.34, + "polararea": 126.92, + "xlogp": 2.0, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "COC12C=CC(C(=O)O)=CC=C(C(=O)O)C3CCC(C1)C(C3)O2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H20O6", + "mw": 320.34, + "polararea": 93.06, + "xlogp": 2.13, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "O=C(O)OCCC12C=CC(C3CC4CCCCN3CC4)=C1N2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H24N2O5", + "mw": 348.4, + "polararea": 90.08, + "xlogp": 2.89, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "NC(=O)C1OC=C2C=C(C(=O)O)C=C(C(=O)O)C1C2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C12H11NO6", + "mw": 265.22, + "polararea": 126.92, + "xlogp": -0.2, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)C=C1C=CC2=CC12N=CN1C(=O)C(C(=O)O)CSC1=S", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H10N2O5S2", + "mw": 350.38, + "polararea": 107.27, + "xlogp": 0.84, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCN(CCCNC(=O)CN1C2=NOC1(C(=O)O)C=C2)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H20N4O6", + "mw": 340.34, + "polararea": 131.77, + "xlogp": -1.1, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CCOC(NC(CC(=O)O)C(=O)O)C12C=CC3=CC1(CNS3(=O)=O)O2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H18N2O8S", + "mw": 374.37, + "polararea": 154.56, + "xlogp": -1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC1CC(O)C2(O)C(C3CCCCC3C)C(C(=O)O)=CC12C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H28O6", + "mw": 352.43, + "polararea": 115.06, + "xlogp": 2.05, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "COC(=O)c1cc(C(=O)O)cc(NCNC(=O)O)c1C.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H16N2O7", + "mw": 300.27, + "polararea": 156.46, + "xlogp": 0.29, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCC(C(=O)OC)N(CCCCC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO7", + "mw": 303.31, + "polararea": 121.21, + "xlogp": 0.5, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "CC1=S234C=C2C(C(=O)O)=CC3=C4C(C(CC(=O)O)c2ccccc2)=N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H15NO4S", + "mw": 353.4, + "polararea": 86.96, + "xlogp": 3.29, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCC1(C2=C(N)C(O)=C2c2cccn2CC(=O)O)CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H22N2O5", + "mw": 346.38, + "polararea": 125.78, + "xlogp": 2.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "NC(=O)CNS(=O)(=O)c1cc(C(=O)O)cc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H10N2O7S", + "mw": 302.26, + "polararea": 163.86, + "xlogp": -1.15, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "CC(C)c1ccc(NC(=O)Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H19NO5", + "mw": 341.36, + "polararea": 103.7, + "xlogp": 3.39, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CC(O)CCC(C(=O)O)C(C(=O)O)C12CCC3CC4OC31C2CC4=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H24O7", + "mw": 352.38, + "polararea": 121.13, + "xlogp": 1.08, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCN(CCC=C(CC(=O)O)C(=O)O)C(=O)NC(C)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O6", + "mw": 286.28, + "polararea": 124.01, + "xlogp": 0.44, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCCCCCCCCCCCC(C(=O)O)(C(=O)O)C1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C21H38O4", + "mw": 354.53, + "polararea": 74.6, + "xlogp": 6.03, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 14 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "O=C(O)C1=CC=CNC(Cc2ccc(O)cc2)(C(=O)O)C(C(=O)O)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H15NO7", + "mw": 345.31, + "polararea": 144.16, + "xlogp": 0.9, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(C(=O)O)N(C)C(=O)N(CCC(=O)O)C(=O)c1ccc(CO)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 135.45, + "xlogp": 0.62, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC1CCN(C(=O)c2cc(C(=O)O)[nH]c2C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H16N2O5", + "mw": 280.28, + "polararea": 110.7, + "xlogp": 1.28, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214030_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214030_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..ea9aa0c425820728ae92220b7c974a1da51ebbdd --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214030_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,Cc1c(NCC(=O)O)cccc1C(=O)O,209.2,1.19,86.63,3,4 +1,1,Cc1cccc(C)c1OCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1,343.34,2.72,112.93,3,6 +2,0,,0.0,0.0,0.0,0,0 +3,0,O=C(O)N1CCC(C2CCC2)C(N(C(=O)O)c2ccc(F)c(F)c2)C1,354.35,3.62,81.08,2,3 +4,0,,0.0,0.0,0.0,0,0 +5,1,CCOC(=O)CN(C(=O)C(=O)O)C(=O)C1(C(=O)O)CC(C)CC(C)C1,357.36,0.52,138.28,2,5 +6,1,C=CC12OC1(C=CC(=O)O)C(OCCCO)C(C(=O)O)C2(O)C(C)=O,356.33,-0.88,153.89,4,9 +7,0,,0.0,0.0,0.0,0,0 +8,1,O=C(O)CNCc1ccc(C2(CCCC(O)C(=O)O)CCCC2)cc1,349.43,2.29,106.86,4,10 +9,1,O=Cc1c(NS(=O)(=O)c2cccc(O)c2)cc(C(=O)O)cc1C(=O)O,365.32,1.4,158.07,4,6 +10,1,O=C(O)C(O)=CC(=O)C1=C(OCCc2cc(C(=O)O)on2)CCCC1,351.31,1.86,147.16,3,8 +11,0,O=C(O)CC1(C(=O)O)CC2C3(C=CN=CC=CC(=O)N13)S2(=O)=O,340.31,-0.84,141.41,2,3 +12,1,COC(=O)c1cccc(C=C(C)C=CCC(=CC(=O)O)C(=O)O)c1O,346.34,2.62,121.13,3,7 +13,1,O=C(O)c1cccc(C(=O)O)c1-c1c2ccn1n2C(=O)O,288.22,1.77,121.24,3,3 +14,0,CCNC(=O)CNc1ccccc1C(OC)C(NC(=O)O)NC(=O)O,354.36,0.78,149.02,6,9 +15,1,NC(c1ccccc1OC(OC(=O)O)C(=O)O)=c1ccc(=CC=O)s1,363.35,0.33,136.15,3,6 +16,1,CCC1(C)C(=O)OCC(C2(C=O)CC(C)CC(C(=O)O)C2)C1C(=O)O,354.4,1.98,117.97,2,5 +17,0,,0.0,0.0,0.0,0,0 +18,1,COc1ccc(S(O)(O)c2cc(C(=O)O)c(O)cc2C(=O)O)cc1C,368.36,3.27,144.52,5,5 +19,0,,0.0,0.0,0.0,0,0 +20,1,COc1cc(C(=O)NC(C)(CC(=O)O)C(=O)O)ccc1O,297.26,0.45,133.16,4,6 +21,1,CCC(=O)NC(=O)NC(C(=O)O)c1cc(C)cc(CC(=O)O)c1,322.32,0.98,132.8,4,6 +22,0,,0.0,0.0,0.0,0,0 +23,1,Cc1ccc(Nc2ccccc2)c(-c2c(C(=O)O)csc2C(=O)O)c1,353.4,4.86,86.63,3,5 +24,0,O=C(O)C1=CC2(C(=O)O)c3cc4c5cc3CCCCC(=O)N4C52C=C1,337.33,1.87,94.91,2,2 +25,0,,0.0,0.0,0.0,0,0 +26,1,C=C(NC(CCCO)C(=O)O)C(CCC(=O)O)N(CC(=O)O)C(=O)O,362.34,-0.39,184.7,6,13 +27,0,CC(C(=O)O)c1cccc2c1C13N=c4cccc(C(=O)O)c4=C1C3=N2,332.32,1.35,99.32,2,3 +28,0,CC1S2=C(C(c3cc(O)cc(O)c3C(=O)O)=C2)C2(C(=O)O)C=CC12C,360.39,2.64,115.06,4,3 +29,0,,0.0,0.0,0.0,0,0 +30,1,COC(=O)CCCCCCCC(OC)=C(CCCCC(=O)O)C(=O)O,358.43,3.52,110.13,2,15 +31,0,O=C(O)NCCOc1ccc(S)cc1.O=CO,259.28,1.32,95.86,4,4 +32,1,COC1CC(CCC2=CC=COCC(C(=O)O)=C2)(C(=O)O)C(O)CO1,354.36,1.07,122.52,3,6 +33,1,NC(C(=O)O)C(=O)Oc1cc(CC(=O)O)c(O)c(C=O)c1CC(=O)O,355.26,-1.22,201.52,5,8 +34,1,O=CNC(Cc1cc(NCC(=O)O)ccc1OC(=O)O)C(=O)O,326.26,-0.02,162.26,5,9 +35,1,O=C(O)C(=CO)C(=O)c1ccc(C(=O)O)c(-c2ccccc2)c1,312.28,2.76,111.9,3,5 +36,0,O=C(O)C1=c2ccc(=C3SC3C(=O)O)cc21,234.23,-0.41,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,1,O=C(CCC1CCCC1)NC1(C(=O)O)CCCC(C(=O)O)N1,312.37,1.08,115.73,4,6 +40,0,COC12C=C3C1=CC2(OC)C1(C(=O)O)CCCC3(C(=O)O)C1,306.31,1.37,93.06,2,4 +41,1,CCC1=CN(CCCN)C(CCCC(=O)O)(C(=O)O)C(CO)=CC=C1,352.43,1.5,124.09,4,10 +42,0,O=C(O)C1CC23C(O)=CC(O)(c4ccc(F)cc4)C=C2C1C3C(=O)O,346.31,1.82,115.06,4,3 +43,0,CC1=COC2=C(C)C(N)(C(=O)O)CC3NC(C(=O)O)C(O)(C2=C1)C3O,352.34,-1.18,162.34,6,2 +44,0,CC1=CC2=C3CC(C(=O)O)(C=CO3)SC(O)C(=C2)C(C(=O)O)=C1,334.35,1.96,104.06,3,2 +45,0,CCCC(C)C(OO)(OC(=O)O)C(O)(OCC(O)C(O)C=O)C(=O)O,370.31,-0.99,200.28,6,12 +46,1,NC1=CC=C(C(=O)O)C=CC(=O)CC(c2ccccc2C(=O)O)O1,329.31,1.78,126.92,3,3 +47,1,CC(CC(=O)O)C(CCC(=O)O)C(C)C1OC2COC(C)C(O)C2O1,360.4,1.1,122.52,3,8 +48,1,NC(=O)OC1(OC(=O)CCC(NCCC(=O)O)C(=O)O)CCCCC1,360.36,0.58,165.25,4,10 +49,0,,0.0,0.0,0.0,0,0 +50,0,COC1=CC(=O)C(OC)=C1OC(=O)O.O=CC(=O)O,274.18,-0.08,136.43,2,4 +51,1,CCCCCN1CCN2C=CC=C(OC)C2=CC(C(=O)O)(C(=O)O)C1,350.42,1.89,90.31,2,7 +52,0,Cn1c(CC(=O)O)c2c3c1CC(=O)C(C(=O)O)=C23,247.21,-0.02,96.6,2,3 +53,0,COC1=CC(C2(NC(=O)C(N)(CCCCCC(=O)O)C(=O)O)C=C2)=C1,350.37,0.7,138.95,4,11 +54,0,,0.0,0.0,0.0,0,0 +55,1,O=C(O)CNC(=O)c1cc(=O)oc2c(CO)c(C(=O)O)cc(CO)c12,351.27,-0.71,174.37,5,6 +56,0,CCC1(C=CC2=CC(=O)OC2)C(O)(C(=O)O)CC2(C)C(C(=O)O)C21C,350.37,1.37,121.13,3,5 +57,1,O=C(O)CN(C(CCO)C(=O)O)C(F)(F)CC(=O)O,285.2,-0.72,135.37,4,9 +58,0,Cc1ccc(C2(O)C3=C(C(=O)C(=O)O)C4(C(C)(C)C(=O)O)C3=C24)cc1,340.33,1.57,111.9,3,5 +59,1,COC(=O)C(CCC(=O)O)NC(=O)NCCc1ccc(C(=O)O)cc1,352.34,0.63,142.03,4,9 +60,1,O=C(O)CCCCCCCCCC(O)C(O)C1OC1C(O)CC(=O)O,362.42,0.91,147.82,5,15 +61,0,CC1=CC=C(C(=O)O)C=COC(C(=O)O)C(=N)c2ccc(s2)S1(=O)=O,383.4,1.8,141.82,3,2 +62,0,,0.0,0.0,0.0,0,0 +63,0,O=C(NCCc1cccc(C(=O)O)c1O)C1=C2OC2(C(=O)O)C=C1,331.28,0.43,136.46,4,6 +64,1,O=C(O)C(=Cc1cc(C(=O)O)cc2c3ccc1c1c-2c31)COCCO,338.32,2.59,104.06,3,7 +65,0,,0.0,0.0,0.0,0,0 +66,0,Cn1cc(C(=O)O)c(CCC(=O)O)c1C1=CC=C1,247.25,1.69,79.53,2,5 +67,1,CCC=C(C(=O)CC(=O)O)C(=O)C(=O)O,214.17,0.02,108.74,2,6 +68,1,COC(=O)C(=CCc1cc(C(=O)O)ccc1OCCC(=O)O)C(=O)O,352.3,0.96,147.43,3,9 +69,1,Cn1sc2c(C(=O)NC3CC(CC(=O)O)(C(=O)O)C3)cccc2c1=O,364.38,1.04,125.7,3,5 +70,1,CN(C1CCC(CC(=O)O)CC1)C(C(=O)NCCC(=O)O)C(C)(C)O,358.44,0.68,127.17,4,9 +71,1,CN(S(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C1(O)C=CC=CO1,339.33,0.78,124.37,3,5 +72,0,CCC(C)C(=NC(=O)O)NC(=O)O,188.18,1.38,98.99,3,2 +73,1,O=C(O)C(C(=O)O)C(=O)CC(O)c1cccc(=O)o1,270.19,-0.58,142.11,3,6 +74,1,CC[SH](CN)c1cc(CC(=O)O)ccc1S(=O)(=O)C(=O)O,335.4,1.06,134.76,4,6 +75,0,,0.0,0.0,0.0,0,0 +76,1,CC=C(N)C(=O)OCC(CC(=O)O)C(=O)O,231.2,-0.43,126.92,3,6 +77,0,,0.0,0.0,0.0,0,0 +78,1,COc1cc(C=O)cc(-c2ccc(C(=O)O)c(C(CN)C(=O)O)c2)c1,343.34,2.0,126.92,3,7 +79,0,COC12C=CC(C(=O)O)=CC=C(C(=O)O)C3CCC(C1)C(C3)O2,320.34,2.13,93.06,2,3 +80,0,O=C(O)OCCC12C=CC(C3CC4CCCCN3CC4)=C1N2C(=O)O,348.4,2.89,90.08,2,4 +81,0,NC(=O)C1OC=C2C=C(C(=O)O)C=C(C(=O)O)C1C2,265.22,-0.2,126.92,3,3 +82,0,O=C(O)C=C1C=CC2=CC12N=CN1C(=O)C(C(=O)O)CSC1=S,350.38,0.84,107.27,2,4 +83,0,,0.0,0.0,0.0,0,0 +84,1,CCN(CCCNC(=O)CN1C2=NOC1(C(=O)O)C=C2)CC(=O)O,340.34,-1.1,131.77,3,10 +85,0,CCOC(NC(CC(=O)O)C(=O)O)C12C=CC3=CC1(CNS3(=O)=O)O2,374.37,-1.24,154.56,4,8 +86,1,CCC1CC(O)C2(O)C(C3CCCCC3C)C(C(=O)O)=CC12C(=O)O,352.43,2.05,115.06,4,4 +87,0,COC(=O)c1cc(C(=O)O)cc(NCNC(=O)O)c1C.O,300.27,0.29,156.46,4,5 +88,1,CCCC(C(=O)OC)N(CCCCC(=O)O)C(=O)C(=O)O,303.31,0.5,121.21,2,9 +89,0,,0.0,0.0,0.0,0,0 +90,0,CC1=S234C=C2C(C(=O)O)=CC3=C4C(C(CC(=O)O)c2ccccc2)=N1,353.4,3.29,86.96,2,5 +91,0,CCCC1(C2=C(N)C(O)=C2c2cccn2CC(=O)O)CC(C(=O)O)C1,346.38,2.35,125.78,4,7 +92,1,NC(=O)CNS(=O)(=O)c1cc(C(=O)O)cc(C(=O)O)c1,302.26,-1.15,163.86,4,6 +93,1,CC(C)c1ccc(NC(=O)Cc2ccc(C(=O)O)c(C(=O)O)c2)cc1,341.36,3.39,103.7,3,6 +94,0,CC(O)CCC(C(=O)O)C(C(=O)O)C12CCC3CC4OC31C2CC4=O,352.38,1.08,121.13,3,7 +95,1,CCN(CCC=C(CC(=O)O)C(=O)O)C(=O)NC(C)=O,286.28,0.44,124.01,3,7 +96,1,CCCCCCCCCCCCC(C(=O)O)(C(=O)O)C1CCCCC1,354.53,6.03,74.6,2,14 +97,1,O=C(O)C1=CC=CNC(Cc2ccc(O)cc2)(C(=O)O)C(C(=O)O)=C1,345.31,0.9,144.16,5,5 +98,1,CC(C(=O)O)N(C)C(=O)N(CCC(=O)O)C(=O)c1ccc(CO)cc1,352.34,0.62,135.45,3,7 +99,1,CC1CCN(C(=O)c2cc(C(=O)O)[nH]c2C(=O)O)CC1,280.28,1.28,110.7,3,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214914_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214914_final.json new file mode 100644 index 0000000000000000000000000000000000000000..166cef231820d6479064fcd8b64faad5d7e684f4 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214914_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.C=C1CC=CC(C)=C(CC)C=Cc2cccc1c2[SH](=C)=O.CN.Cl", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C21H32ClNOS", + "mw": 382.01, + "polararea": 43.09, + "xlogp": 5.3, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CCC.Nc1ccccc1CNCCn1ncc2cncnc21.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H30N6O", + "mw": 346.48, + "polararea": 113.15, + "xlogp": 2.43, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.C.C.C.CCCC(C)C(=O)NC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H39NO", + "mw": 225.46, + "polararea": 29.1, + "xlogp": 4.99, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CC1=C2CCC3=C(CCCCCCC1)C14N=C(OC1CCC3)C2N4", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C21H30N2O", + "mw": 326.48, + "polararea": 33.62, + "xlogp": 4.79, + "heavycnt": 24, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214914_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214914_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..472e6d491f7e0a5d22d057ba3196d9c65e05992b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214914_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,,0.0,0.0,0.0,0,0 +8,0,,0.0,0.0,0.0,0,0 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,,0.0,0.0,0.0,0,0 +15,0,C.C=C1CC=CC(C)=C(CC)C=Cc2cccc1c2[SH](=C)=O.CN.Cl,382.01,5.3,43.09,2,2 +16,0,,0.0,0.0,0.0,0,0 +17,0,,0.0,0.0,0.0,0,0 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,,0.0,0.0,0.0,0,0 +21,0,,0.0,0.0,0.0,0,0 +22,0,,0.0,0.0,0.0,0,0 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,,0.0,0.0,0.0,0,0 +26,0,,0.0,0.0,0.0,0,0 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,,0.0,0.0,0.0,0,0 +31,0,,0.0,0.0,0.0,0,0 +32,0,C.CCC.Nc1ccccc1CNCCn1ncc2cncnc21.O,346.48,2.43,113.15,2,5 +33,0,,0.0,0.0,0.0,0,0 +34,0,,0.0,0.0,0.0,0,0 +35,0,,0.0,0.0,0.0,0,0 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,,0.0,0.0,0.0,0,0 +48,0,,0.0,0.0,0.0,0,0 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,,0.0,0.0,0.0,0,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,,0.0,0.0,0.0,0,0 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,,0.0,0.0,0.0,0,0 +64,0,,0.0,0.0,0.0,0,0 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,C.C.C.C.C.C.CCCC(C)C(=O)NC,225.46,4.99,29.1,1,3 +68,0,,0.0,0.0,0.0,0,0 +69,0,,0.0,0.0,0.0,0,0 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,,0.0,0.0,0.0,0,0 +73,0,,0.0,0.0,0.0,0,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,,0.0,0.0,0.0,0,0 +77,0,,0.0,0.0,0.0,0,0 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,,0.0,0.0,0.0,0,0 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,CC1=C2CCC3=C(CCCCCCC1)C14N=C(OC1CCC3)C2N4,326.48,4.79,33.62,1,0 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,,0.0,0.0,0.0,0,0 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,,0.0,0.0,0.0,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214924_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214924_final.json new file mode 100644 index 0000000000000000000000000000000000000000..aa25bbf4f3262387e996aafb04b1e40add4956d2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214924_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.C.CCCCCC(C)CCCN.N.N.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H44N4O4", + "mw": 332.53, + "polararea": 205.62, + "xlogp": 4.1, + "heavycnt": 22, + "hbonddonor": 6, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)OCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.C=NN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12N2O4", + "mw": 152.15, + "polararea": 112.98, + "xlogp": -0.4, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "C.CNCOO.COO.N.O.O.O.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H28N2O12", + "mw": 320.29, + "polararea": 295.28, + "xlogp": -1.99, + "heavycnt": 20, + "hbonddonor": 7, + "hbondacc": 8, + "rotbonds": 2 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCNC1CCC(C(CC(CCOC)C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO5", + "mw": 315.41, + "polararea": 95.86, + "xlogp": 1.98, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "O=C(O)C(=O)CCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O6", + "mw": 188.13, + "polararea": 108.74, + "xlogp": -0.54, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "O=C(O)C1(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.33, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.C.C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O4", + "mw": 156.22, + "polararea": 74.6, + "xlogp": 1.95, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "C.C.C.N.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H20N2O4", + "mw": 172.22, + "polararea": 135.62, + "xlogp": 1.39, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "C.C.CCCO.N.O=C(O)NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O5", + "mw": 214.26, + "polararea": 141.86, + "xlogp": 1.75, + "heavycnt": 14, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "O=C(O)C1C2C3OCCCC3C3=C4C5(C(=O)O)OCCCC(C12)C345", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H20O6", + "mw": 332.35, + "polararea": 93.06, + "xlogp": 1.3, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCC(=O)NCC1CCC(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)CCCN(CC(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.79, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.NC(=O)O.O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H11NO6", + "mw": 157.12, + "polararea": 152.35, + "xlogp": -0.34, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "O.O=C(O)CC(=O)O.O=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H6O7", + "mw": 154.07, + "polararea": 140.24, + "xlogp": -1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCCCCC=C(CNC(C)=C(OCC)OC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H31NO6", + "mw": 357.45, + "polararea": 105.09, + "xlogp": 3.27, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CC(CCCCC=O)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.69, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)COC(CO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O6", + "mw": 178.14, + "polararea": 104.06, + "xlogp": -1.08, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "C.CNC(COOC)OC.CO.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H27NO9", + "mw": 293.31, + "polararea": 166.05, + "xlogp": -1.42, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC1(C(=O)O)CC23OC45C6C(O)CC4C(C6O)(C12)C5C3(CS)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H20O7S", + "mw": 368.41, + "polararea": 124.29, + "xlogp": -0.39, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC(C)NCNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16N2O5", + "mw": 196.2, + "polararea": 130.16, + "xlogp": -0.91, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCC(C)N(C=C(C=N)C(=O)O)C(C)(COC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 120.15, + "xlogp": 0.82, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCCN(CC(=O)O)C(=O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 104.14, + "xlogp": -0.2, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 104.06, + "xlogp": 2.29, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCNC(=O)COC1(CCCCCO)C=C(C(=O)O)C(C(=O)O)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H25NO7", + "mw": 355.39, + "polararea": 133.16, + "xlogp": 0.86, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(C)(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCOCCCCCC(CC=O)=C(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 110.13, + "xlogp": 2.0, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "C.CON.NCCOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O6", + "mw": 214.22, + "polararea": 145.1, + "xlogp": -0.52, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 2 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "Cc1ccc(CCCOC(COCC(=O)O)COCC(=O)O)nc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H25NO7", + "mw": 355.39, + "polararea": 115.18, + "xlogp": 1.22, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C(=O)O)(C(=O)O)C1COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 83.83, + "xlogp": -0.19, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "CC(=O)O.NCCCCCC=O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO6", + "mw": 251.28, + "polararea": 137.92, + "xlogp": -0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "C.C.C.C.CC(=O)O.COC=NO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H27NO6", + "mw": 245.32, + "polararea": 116.42, + "xlogp": 2.39, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.C.C.CO.N.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H26N2O5", + "mw": 206.28, + "polararea": 164.83, + "xlogp": 1.24, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "O=C(O)CC1(C(=CN(CO)C2=CC2)C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H17NO5", + "mw": 267.28, + "polararea": 98.07, + "xlogp": 1.14, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "C.N.O.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H15NO6", + "mw": 161.15, + "polararea": 172.6, + "xlogp": -1.45, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 109.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)C(CCCCCCCNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O4", + "mw": 316.44, + "polararea": 89.87, + "xlogp": 2.19, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 15 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "O=C(O)CC1CC(NCCO)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 106.86, + "xlogp": -0.72, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC1(C)CC(CC(=O)O)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O4", + "mw": 200.23, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CN(C)CC(C)(C)CCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 1.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCOCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O5", + "mw": 260.33, + "polararea": 83.83, + "xlogp": 2.54, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.C.N.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H15NO5", + "mw": 157.17, + "polararea": 129.83, + "xlogp": 1.36, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C.COC(=O)O.NC(=O)O.OCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H19NO7", + "mw": 217.22, + "polararea": 150.31, + "xlogp": 0.13, + "heavycnt": 14, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.N.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H21NO5", + "mw": 175.22, + "polararea": 141.1, + "xlogp": 0.65, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.C.C=CC1CC1(C)C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O4", + "mw": 220.31, + "polararea": 74.6, + "xlogp": 2.89, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "C.CCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 100.62, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "COCCCCCCN(C)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.34, + "polararea": 87.07, + "xlogp": 1.3, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOCCOC(CCCC(=O)O)(C(=O)O)C(C)OCCOCCN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 137.54, + "xlogp": 0.5, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "O=C(O)CCCCCC(C(=O)O)=C(O)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 115.06, + "xlogp": 0.91, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "O=C(O)N1CCCC(O)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 98.07, + "xlogp": -0.42, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.C.C.N.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H22N2O4", + "mw": 174.24, + "polararea": 144.6, + "xlogp": 1.63, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.C.C.C.CC.CC.CN.COC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H39NO5", + "mw": 277.45, + "polararea": 109.85, + "xlogp": 4.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.C.O.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H16O6", + "mw": 160.17, + "polararea": 137.6, + "xlogp": -0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCC(CC(=O)O)C1CCCCN1CC(COC)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO6", + "mw": 329.39, + "polararea": 107.3, + "xlogp": 1.88, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "O=C(O)CCCCC1CC(CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "O=C(O)CN(C(=O)CO)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 115.14, + "xlogp": -1.24, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "N=C(CC(CCC(=O)O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 135.75, + "xlogp": 0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNC(C(=O)O)C(C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.02, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.C.CC(=O)O.CCCNOC.CN.CO.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H41N3O6", + "mw": 323.48, + "polararea": 177.11, + "xlogp": 1.59, + "heavycnt": 21, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 3 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC=C(CCN1CCC(COCCCCOCC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H31NO6", + "mw": 357.45, + "polararea": 96.3, + "xlogp": 2.02, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "C.CCCN(C)NCOCC.CCO.CNCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H41N3O6", + "mw": 371.52, + "polararea": 131.36, + "xlogp": 1.23, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCOCCN(C)C(C)C(CCC(=O)O)(CC(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO5", + "mw": 317.43, + "polararea": 87.07, + "xlogp": 2.33, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "CCCCC(CO)(C(=O)O)C(=O)O.O=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O7", + "mw": 222.19, + "polararea": 128.97, + "xlogp": 0.39, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)C1(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.33, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.O.O=C(O)O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H10O7", + "mw": 158.11, + "polararea": 146.56, + "xlogp": 0.26, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCCCC(CCCO)(C(=O)O)C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O7", + "mw": 302.32, + "polararea": 132.13, + "xlogp": 1.51, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 100.9, + "xlogp": 1.53, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C.CCC(CC)NC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30N2O4", + "mw": 242.36, + "polararea": 121.63, + "xlogp": 2.23, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.C.CCN.COC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO6", + "mw": 217.26, + "polararea": 141.35, + "xlogp": 0.42, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "COCCOCCCN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 96.3, + "xlogp": -0.49, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.COC1CC1.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.21, + "polararea": 109.85, + "xlogp": 0.76, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(N)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O6", + "mw": 276.33, + "polararea": 93.06, + "xlogp": 1.92, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "NCCOC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 109.85, + "xlogp": -0.72, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "C.C=C(C)NC(=O)O.CC.CCN.N.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H31N3O5", + "mw": 273.37, + "polararea": 179.15, + "xlogp": 1.45, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "O=C(O)COC1=C(CC(=O)O)C(=O)N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H7NO6", + "mw": 201.13, + "polararea": 112.93, + "xlogp": -1.1, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "C.C.C.CCC.N.O.O.O.O.O=C(O)NOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H34N2O9", + "mw": 302.37, + "polararea": 256.86, + "xlogp": 0.05, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C.C.C.C.CCC1=CC1.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H32O5", + "mw": 256.38, + "polararea": 94.83, + "xlogp": 3.28, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "NCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "COC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "O=C(O)CC1(C(=O)O)CCCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(C)OC(CCCCC(=O)O)OC(CC(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 93.06, + "xlogp": 2.9, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214924_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214924_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..807aedf6e77c41897648a10fc36dda0a0b9a2dcb --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_214924_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.C.CCCCCC(C)CCCN.N.N.N.O=CO.O=CO,332.53,4.1,205.62,6,7 +1,1,CCC(C)C(CC(=O)O)OCCCC(=O)O,232.28,1.76,83.83,2,9 +2,0,C.C=NN.O=CO.O=CO,152.15,-0.4,112.98,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,C.CNCOO.COO.N.O.O.O.O=C(O)O.O=CO,320.29,-1.99,295.28,7,2 +5,1,CCNC1CCC(C(CC(CCOC)C(=O)O)C(=O)O)CC1,315.41,1.98,95.86,3,10 +6,1,O=C(O)C(=O)CCCC(=O)C(=O)O,188.13,-0.54,108.74,2,6 +7,1,O=C(O)C1(C(=O)O)CCC1,144.13,0.33,74.6,2,2 +8,0,C.C.C.C.O=CO.O=CO,156.22,1.95,74.6,2,0 +9,1,CCCCCCCC(C(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +10,0,C.C.C.N.NC(=O)O.O=CO,172.22,1.39,135.62,4,0 +11,0,C.C.CCCO.N.O=C(O)NC(=O)O,214.26,1.75,141.86,5,1 +12,0,O=C(O)C1C2C3OCCCC3C3=C4C5(C(=O)O)OCCCC(C12)C345,332.35,1.3,93.06,2,2 +13,1,CCC(=O)NCC1CCC(C(C(=O)O)C(=O)O)CC1,271.31,1.1,103.7,3,6 +14,1,O=C(O)CCCN(CC(=O)O)C1CCC1,215.25,0.79,77.84,2,7 +15,0,C.NC(=O)O.O.O=C(O)O,157.12,-0.34,152.35,4,0 +16,0,O.O=C(O)CC(=O)O.O=O,154.07,-1.21,140.24,2,2 +17,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +18,1,CCCCCC=C(CNC(C)=C(OCC)OC(C)CC(=O)O)C(=O)O,357.45,3.27,105.09,3,14 +19,1,CC(CCCCC=O)(OCC(=O)O)C(=O)O,232.23,0.69,100.9,2,9 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,O=C(O)COC(CO)CC(=O)O,178.14,-1.08,104.06,3,6 +22,1,O=C(O)C(CCCCCCO)C(=O)O,204.22,0.71,94.83,3,8 +23,0,C.CNC(COOC)OC.CO.O.O=CO.O=CO,293.31,-1.42,166.05,4,5 +24,1,CC1(C(=O)O)CC23OC45C6C(O)CC4C(C6O)(C12)C5C3(CS)C(=O)O,368.41,-0.39,124.29,5,3 +25,0,CC(C)NCNC(=O)O.O.O=CO,196.2,-0.91,130.16,4,3 +26,1,COCC(C)N(C=C(C=N)C(=O)O)C(C)(COC)CC(=O)O,316.35,0.82,120.15,3,11 +27,1,CCCN(CC(=O)O)C(=O)CCOCC(=O)O,247.25,-0.2,104.14,2,9 +28,1,CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O,304.38,2.29,104.06,3,13 +29,1,CCCNC(=O)COC1(CCCCCO)C=C(C(=O)O)C(C(=O)O)=C1,355.39,0.86,133.16,4,12 +30,1,CCC(C)(C)C(CC(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +31,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +32,1,CCOCCCCCC(CC=O)=C(OCCC(=O)O)C(=O)O,316.35,2.0,110.13,2,14 +33,0,C.CON.NCCOC(=O)O.O=CO,214.22,-0.52,145.1,4,2 +34,1,Cc1ccc(CCCOC(COCC(=O)O)COCC(=O)O)nc1C,355.39,1.22,115.18,2,13 +35,1,CC(C(=O)O)(C(=O)O)C1COC1,174.15,-0.19,83.83,2,3 +36,0,CC(=O)O.NCCCCCC=O.O=C(O)CO,251.28,-0.14,137.92,4,6 +37,0,C.C.C.C.CC(=O)O.COC=NO.O=CO,245.32,2.39,116.42,3,1 +38,0,C.C.C.CO.N.N.O=CO.O=CO,206.28,1.24,164.83,5,0 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,0,O=C(O)CC1(C(=CN(CO)C2=CC2)C(=O)O)CCC1,267.28,1.14,98.07,3,7 +42,0,C.N.O.O.O=CO.O=CO,161.15,-1.45,172.6,3,0 +43,0,C.CC.N.O=CO.O=CO,155.19,1.23,109.6,3,0 +44,1,CCCCN(CC(=O)O)C(CCCCCCCNC)C(=O)O,316.44,2.19,89.87,3,15 +45,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +46,1,O=C(O)CC1CC(NCCO)(C(=O)O)C1,217.22,-0.72,106.86,4,6 +47,1,CCC1(C)CC(CC(=O)O)(C(=O)O)C1,200.23,1.74,74.6,2,4 +48,1,CN(C)CC(C)(C)CCC(CCC(=O)O)C(=O)O,259.35,1.92,77.84,2,9 +49,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +50,1,CCCOCCCCCC(CCC(=O)O)C(=O)O,260.33,2.54,83.83,2,12 +51,0,C.C.N.O=C(O)O.O=CO,157.17,1.36,129.83,4,0 +52,0,C.C.COC(=O)O.NC(=O)O.OCO,217.22,0.13,150.31,5,0 +53,0,C.C.C.N.O.O=CO.O=CO,175.22,0.65,141.1,3,0 +54,0,C.C.C=CC1CC1(C)C.O=CO.O=CO,220.31,2.89,74.6,2,1 +55,0,C.CCCN.O=CO.O=CO,167.2,0.39,100.62,3,1 +56,1,COCCCCCCN(C)CCC(C(=O)O)C(=O)O,275.34,1.3,87.07,2,12 +57,1,CCOCCOC(CCCC(=O)O)(C(=O)O)C(C)OCCOCCN,365.42,0.5,137.54,3,17 +58,1,O=C(O)CCCCCC(C(=O)O)=C(O)CO,232.23,0.91,115.06,4,8 +59,0,O=C(O)N1CCCC(O)(C(=O)O)C1,189.17,-0.42,98.07,3,1 +60,0,C.C.C.N.N.O=CO.O=CO,174.24,1.63,144.6,4,0 +61,0,C.C.C.C.CC.CC.CN.COC(=O)O.O=CO,277.45,4.18,109.85,3,0 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,C.C.O.O.O=CO.O=CO,160.17,-0.98,137.6,2,0 +64,1,CCC(CC(=O)O)C1CCCCN1CC(COC)=C(O)C(=O)O,329.39,1.88,107.3,3,9 +65,1,O=C(O)CCCCC1CC(CC(=O)O)C1,214.26,2.13,74.6,2,7 +66,1,O=C(O)CN(C(=O)CO)C1CC(C(=O)O)C1,231.2,-1.24,115.14,3,5 +67,1,N=C(CC(CCC(=O)O)C(=O)O)C(=O)O,217.18,0.05,135.75,4,7 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNC(C(=O)O)C(C)C(C)C(=O)O,189.21,0.02,86.63,3,5 +70,0,C.C.C.CC(=O)O.CCCNOC.CN.CO.N.O=CO,323.48,1.59,177.11,6,3 +71,1,CC=C(CCN1CCC(COCCCCOCC(=O)O)CC1)C(=O)O,357.45,2.02,96.3,2,13 +72,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +73,0,C.CCCN(C)NCOCC.CCO.CNCCCC(=O)O.O=CO,371.52,1.23,131.36,5,10 +74,1,CCOCCN(C)C(C)C(CCC(=O)O)(CC(=O)O)C(C)C,317.43,2.33,87.07,2,12 +75,0,CCCCC(CO)(C(=O)O)C(=O)O.O=O,222.19,0.39,128.97,3,6 +76,1,O=C(O)C1(C(=O)O)CCC1,144.13,0.33,74.6,2,2 +77,0,C.O.O=C(O)O.O=C(O)O,158.11,0.26,146.56,4,0 +78,1,CCCCCC(CCCO)(C(=O)O)C(=CC(=O)O)C(=O)O,302.32,1.51,132.13,4,11 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,CCCCCCOC(=O)O.O=CC(=O)O,220.22,1.53,100.9,2,6 +81,0,C.C.CCC(CC)NC.N.O=CO.O=CO,242.36,2.23,121.63,4,3 +82,0,C.C.CCN.COC(=O)O.O.O=CO,217.26,0.42,141.35,3,0 +83,1,COCCOCCCN(C)C(C(=O)O)C(=O)O,249.26,-0.49,96.3,2,10 +84,0,C.COC1CC1.NC(=O)O.O=CO,195.21,0.76,109.85,3,1 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(N)(CC(=O)O)C(=O)O,147.13,-0.74,100.62,3,3 +87,1,CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O,276.33,1.92,93.06,2,11 +88,1,NCCOC(CC(=O)O)CC(=O)O,191.18,-0.72,109.85,3,7 +89,1,CCCCC(C(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +90,0,C.C=C(C)NC(=O)O.CC.CCN.N.O.O=CO,273.37,1.45,179.15,5,1 +91,0,O=C(O)COC1=C(CC(=O)O)C(=O)N1,201.13,-1.1,112.93,3,5 +92,0,C.C.C.CCC.N.O.O.O.O.O=C(O)NOC(=O)O,302.37,0.05,256.86,4,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,C.C.C.C.CCC1=CC1.CO.O=CO.O=CO,256.38,3.28,94.83,3,1 +95,0,,0.0,0.0,0.0,0,0 +96,1,NCC(CCC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +97,1,COC(CC(=O)O)C(=O)O,148.11,-0.44,83.83,2,4 +98,1,O=C(O)CC1(C(=O)O)CCCCCCC1,214.26,2.28,74.6,2,3 +99,1,CC(C)OC(CCCCC(=O)O)OC(CC(=O)O)C(C)C,304.38,2.9,93.06,2,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_215855_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_215855_final.json new file mode 100644 index 0000000000000000000000000000000000000000..115a1fbfaf6357230611977995e23facab1bd8b5 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_215855_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "CC(=O)O.CCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCC(CC)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.66, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCCC(=O)NC(C(=O)O)C1CCCC(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO5", + "mw": 299.37, + "polararea": 103.7, + "xlogp": 2.03, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)C(=O)C1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O5", + "mw": 200.19, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCNC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.3, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "NC(=O)CCC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 117.69, + "xlogp": 1.38, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CN(CCCCCNC(=O)O)CCOCCCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H29N3O5", + "mw": 319.4, + "polararea": 111.13, + "xlogp": 1.42, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCC(CCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C)N(C)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 77.84, + "xlogp": 0.5, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCc1c(C(C)(CC(=O)O)C(=O)O)c(C)c(C)n(C)c1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H21NO5", + "mw": 295.33, + "polararea": 96.6, + "xlogp": 1.38, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CNCC(C(=O)O)N(CCCCC(=O)O)CCOCCOC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O6", + "mw": 320.39, + "polararea": 108.33, + "xlogp": -0.12, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(CC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.96, + "xlogp": 1.24, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CCc1cc(OC(=O)O)cc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H10O5", + "mw": 210.18, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 117.69, + "xlogp": -1.35, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCCCC(=N)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 98.45, + "xlogp": 1.37, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)CCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.22, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCOC(=O)CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCC#CCCCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14N2O4", + "mw": 214.22, + "polararea": 98.66, + "xlogp": 0.7, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "Cc1cc(C(=O)O)cc2n[nH]c(C(=O)O)c12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H8N2O4", + "mw": 220.18, + "polararea": 103.28, + "xlogp": 1.27, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CCCCCC(C)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H16O4", + "mw": 224.26, + "polararea": 74.6, + "xlogp": 2.06, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCC(C(=O)O)C(O)(C(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "O=C(O)CCCCNC(CCC(=O)O)=NCCCOCCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O6", + "mw": 332.4, + "polararea": 128.45, + "xlogp": 0.88, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCOCC(OCC(NCC(=O)O)C(=O)O)C1(CO)CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO7", + "mw": 347.41, + "polararea": 125.32, + "xlogp": 0.48, + "heavycnt": 24, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23N3O5", + "mw": 301.34, + "polararea": 121.72, + "xlogp": 0.88, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCN1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCCCCNCCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O4", + "mw": 260.33, + "polararea": 89.87, + "xlogp": 0.63, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CCN)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CNCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.62, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C#N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 98.39, + "xlogp": 0.08, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CCNC(CCCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 86.63, + "xlogp": 1.86, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O7", + "mw": 232.19, + "polararea": 121.13, + "xlogp": 0.17, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C=C.O=C(O)CCCCCC(=O)O.O=S", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5S", + "mw": 236.29, + "polararea": 91.67, + "xlogp": 1.57, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 86.63, + "xlogp": 2.21, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CC.O=C(O)OC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 83.83, + "xlogp": 2.02, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCN(CCC(=O)O)C(CC)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 2.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NCCCNCCN(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21N3O4", + "mw": 247.29, + "polararea": 115.89, + "xlogp": -1.21, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5", + "mw": 202.21, + "polararea": 91.67, + "xlogp": 1.07, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(O)C(OCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 104.06, + "xlogp": 1.17, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CNC(C)(CCC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "O=C(O)C=CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 1.27, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "NCCCCCCCCCCNC(C(=O)O)=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O6", + "mw": 358.44, + "polararea": 149.95, + "xlogp": 1.94, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "O=C(O)CCCCC(NCCC(=O)O)=C1CCCCNC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O4", + "mw": 298.38, + "polararea": 98.66, + "xlogp": 1.72, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22N2O4", + "mw": 270.33, + "polararea": 98.99, + "xlogp": 2.37, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "CCCNN(C(=O)O)C(=O)CC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 106.94, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 109.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)CCN1CCCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.79, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CS12=C3C=1C32CCN(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO4S", + "mw": 271.34, + "polararea": 77.84, + "xlogp": 0.19, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CC(COC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O6", + "mw": 166.13, + "polararea": 115.33, + "xlogp": -0.42, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CN)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 1.27, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.91, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "CC(=CC1=C=NN1CCC(=O)O)NOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H11N3O5", + "mw": 241.2, + "polararea": 111.46, + "xlogp": 0.35, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO5", + "mw": 285.34, + "polararea": 98.07, + "xlogp": 0.95, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=C(O)CCOCCOCCOCCOCCOCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O10", + "mw": 366.36, + "polararea": 137.82, + "xlogp": -0.41, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 19 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "O=C(O)CCCC(CCO)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 111.9, + "xlogp": -0.11, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "O=C(O)CCNCCC(OCCOCCCN1CCCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32N2O6", + "mw": 360.45, + "polararea": 108.33, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "C=C(CCc1ccnc(CCC(=O)O)c1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H15NO4", + "mw": 249.27, + "polararea": 87.49, + "xlogp": 1.67, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CCCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 86.63, + "xlogp": 0.75, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "O=C(O)CN(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 98.07, + "xlogp": -1.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(COC)C(C)(C(=N)OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 116.91, + "xlogp": 0.83, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "COc1cc(C(=O)O)cc(O)c1CCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO7", + "mw": 311.29, + "polararea": 133.16, + "xlogp": 0.62, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "COCCOC(C(=O)O)C(C)(O)COCCOC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O9", + "mw": 324.33, + "polararea": 131.75, + "xlogp": -0.64, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCOCCCCC(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": -0.37, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(CC(=O)O)c1ccc(C)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H15NO4", + "mw": 237.25, + "polararea": 77.84, + "xlogp": 1.6, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "CC(C)OCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.59, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCC(NC(CCCCCN)C(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O4", + "mw": 302.42, + "polararea": 112.65, + "xlogp": 1.83, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.86, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(C)CC(=O)N(C)C1CC(C(CC(=O)O)CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO5", + "mw": 299.37, + "polararea": 94.91, + "xlogp": 1.84, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CCCC(C)C(NC(=O)O)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O4", + "mw": 204.23, + "polararea": 98.66, + "xlogp": 1.28, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 83.83, + "xlogp": 0.79, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_215855_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_215855_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..90109651663f1fba751df2d51ff6945373c2934f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_215855_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,CC(=O)O.CCOCC(=O)O,164.16,0.2,83.83,2,3 +1,1,CCC(CC)=C(CC(=O)O)C(=O)O,186.21,1.66,74.6,2,5 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CCCC(=O)NC(C(=O)O)C1CCCC(C(=O)O)CCC1,299.37,2.03,103.7,3,6 +4,1,O=C(O)C(=O)C1CCC(C(=O)O)CC1,200.19,0.53,91.67,2,3 +5,1,CC(C(=O)O)C(C)(C)C(=O)O,160.17,0.82,74.6,2,3 +6,1,CCCCNC(CC(=O)O)C(=O)O,189.21,0.3,86.63,3,7 +7,1,NC(=O)CCC(CCCC(=O)O)CCCC(=O)O,259.3,1.38,117.69,3,11 +8,0,CN(CCCCCNC(=O)O)CCOCCCCNC(=O)O,319.4,1.42,111.13,4,14 +9,1,CCCC(CCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +10,1,CC(C)N(C)CCC(C(=O)O)C(=O)O,203.24,0.5,77.84,2,6 +11,1,CCc1c(C(C)(CC(=O)O)C(=O)O)c(C)c(C)n(C)c1=O,295.33,1.38,96.6,2,5 +12,1,CNCC(C(=O)O)N(CCCCC(=O)O)CCOCCOC,320.39,-0.12,108.33,3,15 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(C)(C(=O)O)C(CC(=O)O)OC,204.22,0.98,83.83,2,6 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.CCC(=NC(=O)O)C(=O)O,161.16,1.24,86.96,2,2 +18,1,CC(C)(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CCc1cc(OC(=O)O)cc(C(=O)O)c1,210.18,2.0,83.83,2,3 +21,0,CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.69,3,0 +22,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +26,1,CCCCCC(=N)C(C(=O)O)C(=O)O,201.22,1.37,98.45,3,7 +27,1,O=C(O)CCCCNC(=O)CCC(=O)O,217.22,0.22,103.7,3,8 +28,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +29,1,CCOC(=O)CCC(CC(=O)O)C(=O)O,218.2,0.51,100.9,2,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,0,O=C(O)NCC#CCCCCNC(=O)O,214.22,0.7,98.66,4,5 +32,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +33,1,Cc1cc(C(=O)O)cc2n[nH]c(C(=O)O)c12,220.18,1.27,103.28,3,2 +34,1,C#CCCCCC(C)=C(CC(=O)O)C(=O)O,224.26,2.06,74.6,2,7 +35,1,CCC(C(=O)O)C(O)(C(=O)O)C(C)C,204.22,0.57,94.83,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,O=C(O)CCCCNC(CCC(=O)O)=NCCCOCCCO,332.4,0.88,128.45,4,15 +39,1,CCOCC(OCC(NCC(=O)O)C(=O)O)C1(CO)CCCCC1,347.41,0.48,125.32,4,12 +40,0,O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12,301.34,0.88,121.72,4,3 +41,1,O=C(O)CCN1CCC(C(=O)O)CC1,201.22,0.26,77.84,2,4 +42,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +43,1,CCCCCCNCCN(CC(=O)O)CC(=O)O,260.33,0.63,89.87,3,12 +44,1,CC(CC(=O)O)C(CCN)CCC(=O)O,217.26,0.93,100.62,3,8 +45,1,CNCC(C)(C(=O)O)C(=O)O,161.16,-0.62,86.63,3,4 +46,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +47,0,C#N.O=C(O)CCC(=O)O,145.11,0.08,98.39,2,3 +48,1,CCNC(CCCCCC(=O)O)CCC(=O)O,245.32,1.86,86.63,3,11 +49,1,COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O,232.19,0.17,121.13,3,6 +50,0,,0.0,0.0,0.0,0,0 +51,0,C=C.O=C(O)CCCCCC(=O)O.O=S,236.29,1.57,91.67,2,6 +52,1,CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O,273.37,2.21,86.63,3,11 +53,0,C.CC.O=C(O)OC(=O)O,152.15,2.02,83.83,2,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCN(CCC(=O)O)C(CC)CCC(=O)O,259.35,2.21,77.84,2,11 +57,1,CC=C(CC(=O)O)C(=O)O,144.13,0.49,74.6,2,3 +58,0,,0.0,0.0,0.0,0,0 +59,1,NCCCNCCN(CCC(=O)O)CC(=O)O,247.29,-1.21,115.89,4,11 +60,1,O=C(O)CCCCCCC(=O)C(=O)O,202.21,1.07,91.67,2,8 +61,1,CCCCC(C(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +62,1,C=C(O)C(OCCCCCC(=O)O)C(=O)O,232.23,1.17,104.06,3,9 +63,1,CNC(C)(CCC(C)C(=O)O)C(=O)O,203.24,0.55,86.63,3,6 +64,1,O=C(O)C=CCCCCC(=O)O,172.18,1.27,74.6,2,6 +65,1,NCCCCCCCCCCNC(C(=O)O)=C(CCC(=O)O)C(=O)O,358.44,1.94,149.95,5,16 +66,1,O=C(O)CCCCC(NCCC(=O)O)=C1CCCCNC1,298.38,1.72,98.66,4,9 +67,1,CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O,270.33,2.37,98.99,3,10 +68,1,CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O,218.2,-0.05,115.06,4,5 +69,0,CCCNN(C(=O)O)C(=O)CC(C)C(=O)O,232.24,0.52,106.94,3,6 +70,0,C.CC.N.O=CO.O=CO,155.19,1.23,109.6,3,0 +71,1,O=C(O)CCN1CCCCCC1C(=O)O,215.25,0.79,77.84,2,4 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CS12=C3C=1C32CCN(CCCC(=O)O)CC(=O)O,271.34,0.19,77.84,2,9 +74,0,CC(COC(=O)O)C(=O)O.O,166.13,-0.42,115.33,2,3 +75,1,CCC(CN)CC(C(=O)O)C(=O)O,189.21,0.15,100.62,3,6 +76,1,CCCC(C(=O)O)=C(C)C(=O)O,172.18,1.27,74.6,2,4 +77,1,CCCCCCCCC(CC(=O)O)C(=O)O,230.3,2.91,74.6,2,10 +78,0,CC(=CC1=C=NN1CCC(=O)O)NOC(=O)O,241.2,0.35,111.46,3,6 +79,1,CN(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1,285.34,0.95,98.07,3,8 +80,1,O=C(O)CCOCCOCCOCCOCCOCCC(=O)C(=O)O,366.36,-0.41,137.82,2,19 +81,1,O=C(O)CCCC(CCO)C(=O)C(=O)O,218.2,-0.11,111.9,3,8 +82,1,O=C(O)CCNCCC(OCCOCCCN1CCCCC1)C(=O)O,360.45,0.8,108.33,3,15 +83,1,C=C(CCc1ccnc(CCC(=O)O)c1)C(=O)O,249.27,1.67,87.49,2,7 +84,0,CCCCNC(=O)O.O=CO,163.17,0.75,86.63,3,3 +85,0,O=C(O)CN(CO)C(=O)O,149.1,-1.0,98.07,3,3 +86,1,CCC(COC)C(C)(C(=N)OCC(=O)O)C(=O)O,261.27,0.83,116.91,3,8 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,COc1cc(C(=O)O)cc(O)c1CCNC(=O)CCC(=O)O,311.29,0.62,133.16,4,8 +89,1,COCCOC(C(=O)O)C(C)(O)COCCOC(C)C(=O)O,324.33,-0.64,131.75,3,13 +90,1,CCOCCCCC(CC)(C(=O)O)C(=O)O,232.28,1.76,83.83,2,9 +91,0,CCNC.O=CO.O=CO,151.16,-0.37,86.63,3,1 +92,1,CCN(CC(=O)O)c1ccc(C)c(C(=O)O)c1,237.25,1.6,77.84,2,5 +93,1,CC(C)OCC(CC(=O)O)C(=O)O,190.19,0.59,83.83,2,6 +94,1,CCCC(NC(CCCCCN)C(C)CC(=O)O)C(=O)O,302.42,1.83,112.65,4,13 +95,1,CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC,245.27,0.86,103.7,3,8 +96,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +97,1,CC(C)CC(=O)N(C)C1CC(C(CC(=O)O)CC(=O)O)C1,299.37,1.84,94.91,2,8 +98,0,CCCC(C)C(NC(=O)O)NC(=O)O,204.23,1.28,98.66,4,5 +99,0,C.O=C(O)CCOC(=O)O,150.13,0.79,83.83,2,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_215930_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_215930_final.json new file mode 100644 index 0000000000000000000000000000000000000000..54f8c48dd3f97f7c8b080fdc6a0a0a5ab6b8eed8 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_215930_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CCC(CC)CCCC(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O", + "mw": 158.28, + "polararea": 20.23, + "xlogp": 2.97, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 6 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.CC(N)C(C)C(C)CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 46.25, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCNCC(O)=COO.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 81.95, + "xlogp": 0.09, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.C=O.COCCCCNC(C)=O.NCCC1CCN1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H33N3O3", + "mw": 291.44, + "polararea": 93.45, + "xlogp": 0.7, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.C.CCCNC.CCCNCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H38N2O", + "mw": 226.45, + "polararea": 44.29, + "xlogp": 3.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.C.C=C=O.C=CCOO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O3", + "mw": 148.2, + "polararea": 46.53, + "xlogp": 1.94, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.CCCC.CCCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO", + "mw": 151.29, + "polararea": 57.52, + "xlogp": 1.97, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "C.CCCOC(C)=COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O2", + "mw": 146.23, + "polararea": 18.46, + "xlogp": 2.56, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C.C=CC.CCCCC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24O", + "mw": 148.29, + "polararea": 31.5, + "xlogp": 3.2, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 2 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.C.C.C.C.C.C=C(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H32", + "mw": 152.37, + "polararea": 0.0, + "xlogp": 5.4, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "C.C.C#CCOC.C=C1C=COCC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O2", + "mw": 198.31, + "polararea": 18.46, + "xlogp": 3.01, + "heavycnt": 14, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC1CCC1C.CCNN=NN(C)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H26N4", + "mw": 214.36, + "polararea": 39.99, + "xlogp": 2.88, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.C.C.C=C.CC.COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H28O", + "mw": 152.32, + "polararea": 9.23, + "xlogp": 4.0, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C.C#CN.C=CNC.OCCC=NOCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23N3O3", + "mw": 233.31, + "polararea": 100.1, + "xlogp": -0.16, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCCC.CCOCCOCCOCCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H34O4", + "mw": 266.42, + "polararea": 36.92, + "xlogp": 3.15, + "heavycnt": 18, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.C.C.CCCO.O.O=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H22O4", + "mw": 158.24, + "polararea": 85.87, + "xlogp": 1.54, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C.C.C.CC.CC.CNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H31N", + "mw": 153.35, + "polararea": 12.03, + "xlogp": 3.8, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CCC.CCC(C)CO.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO", + "mw": 149.28, + "polararea": 55.23, + "xlogp": 2.6, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.C.C1CCC2(C1)CO2.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 47.53, + "xlogp": 2.76, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C#C.CC(C)O.CNCC(C)n1ccnn1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H26N4O", + "mw": 242.37, + "polararea": 62.97, + "xlogp": 1.33, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C=C(C=C(OC)C(=C)OO)NC.CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO3", + "mw": 201.27, + "polararea": 50.72, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.CC.CCCC.NCOCCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H31NO2", + "mw": 209.37, + "polararea": 55.48, + "xlogp": 2.77, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CCC(N)=O.CCCO.CO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H21NO4", + "mw": 183.25, + "polararea": 115.05, + "xlogp": -0.95, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CCC=O.CCCCCC1CC1(C)CC(=O)NCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO2", + "mw": 269.43, + "polararea": 46.17, + "xlogp": 3.71, + "heavycnt": 19, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "C.CCCCOCCOC.COCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H28O4", + "mw": 224.34, + "polararea": 47.92, + "xlogp": 1.71, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.CCC.CCC1OCCOC(C)OC1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30O3", + "mw": 234.38, + "polararea": 27.69, + "xlogp": 3.62, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.C.CC1(C)CC1O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O2", + "mw": 152.28, + "polararea": 51.73, + "xlogp": 1.86, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.CC=CCCCOC.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22O2", + "mw": 162.27, + "polararea": 29.46, + "xlogp": 2.23, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.C.C=NC.CCCCO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO2", + "mw": 167.29, + "polararea": 64.09, + "xlogp": 1.54, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCN.CNCCC(C)OC.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25N3O", + "mw": 179.31, + "polararea": 82.28, + "xlogp": 0.76, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C=NCC(OC)C(C)CCNC.CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H30N2O", + "mw": 218.38, + "polararea": 33.62, + "xlogp": 2.61, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "C.CC1CN(C=O)CCN1C.CCOCC.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H32N2O3", + "mw": 264.41, + "polararea": 53.01, + "xlogp": 1.07, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.CC.CCCON(C)C.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H26N2O", + "mw": 166.31, + "polararea": 47.47, + "xlogp": 2.71, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "C.CC.CCC1(C)CN2CN3CC21CC3=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H26N2O", + "mw": 226.36, + "polararea": 23.55, + "xlogp": 2.32, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCCNCC.CCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2", + "mw": 148.29, + "polararea": 38.05, + "xlogp": 1.61, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.CCCCC(CC=O)NN=O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20N2O3", + "mw": 192.26, + "polararea": 90.03, + "xlogp": 1.22, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCCC1CC1CN1CC2=C(CCCCNC(O)C1)CC2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O", + "mw": 292.47, + "polararea": 35.5, + "xlogp": 2.91, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCCC.CCCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24O", + "mw": 148.29, + "polararea": 9.23, + "xlogp": 3.49, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CCC(=O)N(C)C(C)C(O)CO.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22N2O3", + "mw": 206.29, + "polararea": 86.79, + "xlogp": -0.83, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.C.C.CC.CCC=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H26O", + "mw": 150.31, + "polararea": 20.23, + "xlogp": 4.4, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 1 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_215930_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_215930_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..31e81a22f331c716cd373f8150d56b47d1f042fa --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_215930_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,CCC(CC)CCCC(C)O,158.28,2.97,20.23,1,6 +6,0,,0.0,0.0,0.0,0,0 +7,0,,0.0,0.0,0.0,0,0 +8,0,,0.0,0.0,0.0,0,0 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,,0.0,0.0,0.0,0,0 +15,0,,0.0,0.0,0.0,0,0 +16,0,C.CC(N)C(C)C(C)CO,147.26,1.23,46.25,2,3 +17,0,CCNCC(O)=COO.CO,165.19,0.09,81.95,4,4 +18,0,,0.0,0.0,0.0,0,0 +19,0,C.C=O.COCCCCNC(C)=O.NCCC1CCN1,291.44,0.7,93.45,3,7 +20,0,C.C.C.C.CCCNC.CCCNCO,226.45,3.1,44.29,3,5 +21,0,C.C.C=C=O.C=CCOO,148.2,1.94,46.53,1,2 +22,0,C.CCCC.CCCN.O,151.29,1.97,57.52,1,2 +23,0,C.CCCOC(C)=COC,146.23,2.56,18.46,0,4 +24,0,C.C=CC.CCCCC.O,148.29,3.2,31.5,0,2 +25,0,C.C.C.C.C.C.C=C(C)C,152.37,5.4,0.0,0,0 +26,0,C.C.C#CCOC.C=C1C=COCC1,198.31,3.01,18.46,0,1 +27,0,CC1CCC1C.CCNN=NN(C)CC,214.36,2.88,39.99,1,4 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,C.C.C.C=C.CC.COC,152.32,4.0,9.23,0,0 +31,0,,0.0,0.0,0.0,0,0 +32,0,,0.0,0.0,0.0,0,0 +33,0,,0.0,0.0,0.0,0,0 +34,0,C.C#CN.C=CNC.OCCC=NOCO,233.31,-0.16,100.1,4,5 +35,0,,0.0,0.0,0.0,0,0 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,C.CCCC.CCOCCOCCOCCOC,266.42,3.15,36.92,0,11 +44,0,,0.0,0.0,0.0,0,0 +45,0,,0.0,0.0,0.0,0,0 +46,0,C.C.C.CCCO.O.O=O,158.24,1.54,85.87,1,1 +47,0,C.C.C.CC.CC.CNC,153.35,3.8,12.03,1,0 +48,0,,0.0,0.0,0.0,0,0 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,CCC.CCC(C)CO.N,149.28,2.6,55.23,2,2 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,C.C.C1CCC2(C1)CO2.N,147.26,2.76,47.53,1,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,C.C#C.CC(C)O.CNCC(C)n1ccnn1,242.37,1.33,62.97,2,3 +60,0,C=C(C=C(OC)C(=C)OO)NC.CC,201.27,2.28,50.72,2,5 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,C.CC.CCCC.NCOCCCO,209.37,2.77,55.48,2,5 +64,0,CCC(N)=O.CCCO.CO.O,183.25,-0.95,115.05,3,2 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,CCC=O.CCCCCC1CC1(C)CC(=O)NCC,269.43,3.71,46.17,1,8 +68,0,C.CCCCOCCOC.COCCO,224.34,1.71,47.92,1,8 +69,0,C.CCC.CCC1OCCOC(C)OC1C,234.38,3.62,27.69,0,1 +70,0,C.C.C.CC1(C)CC1O.O,152.28,1.86,51.73,1,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,C.CC=CCCCOC.CO,162.27,2.23,29.46,1,4 +73,0,,0.0,0.0,0.0,0,0 +74,0,C.C.C=NC.CCCCO.O,167.29,1.54,64.09,1,2 +75,0,,0.0,0.0,0.0,0,0 +76,0,CCN.CNCCC(C)OC.N,179.31,0.76,82.28,3,4 +77,0,,0.0,0.0,0.0,0,0 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.C=NCC(OC)C(C)CCNC.CC,218.38,2.61,33.62,1,7 +82,0,,0.0,0.0,0.0,0,0 +83,0,C.CC1CN(C=O)CCN1C.CCOCC.CO,264.41,1.07,53.01,1,3 +84,0,C.CC.CCCON(C)C.N,166.31,2.71,47.47,1,3 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,C.CC.CCC1(C)CN2CN3CC21CC3=O,226.36,2.32,23.55,0,1 +91,0,C.CCCNCC.CCN,148.29,1.61,38.05,2,3 +92,0,,0.0,0.0,0.0,0,0 +93,0,C.CCCCC(CC=O)NN=O.O,192.26,1.22,90.03,1,7 +94,0,CCCC1CC1CN1CC2=C(CCCCNC(O)C1)CC2,292.47,2.91,35.5,2,4 +95,0,,0.0,0.0,0.0,0,0 +96,0,C.CCCC.CCCOC,148.29,3.49,9.23,0,3 +97,0,,0.0,0.0,0.0,0,0 +98,0,CCC(=O)N(C)C(C)C(O)CO.CN,206.29,-0.83,86.79,3,4 +99,0,C.C.C.CC.CCC=CO,150.31,4.4,20.23,1,1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220714_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220714_final.json new file mode 100644 index 0000000000000000000000000000000000000000..bbfa45f25b5b45341e8276f13ee85d76ace7c49a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220714_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "O=C(O)CCN(C(=O)Nc1cccc(C(=O)O)c1)c1cc2ccc1-2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H14N2O5", + "mw": 326.31, + "polararea": 106.94, + "xlogp": 2.88, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "O=CCC1(OC(=O)O)OC(OS(=O)OO)(C(=O)O)CC(O)C1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H12O13S", + "mw": 360.25, + "polararea": 206.35, + "xlogp": -2.03, + "heavycnt": 23, + "hbonddonor": 5, + "hbondacc": 11, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CCCOc1sc(CCC(=O)NC(CN=CN)C(=O)O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H21N3O6S", + "mw": 371.42, + "polararea": 151.31, + "xlogp": 0.72, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CC(c1ccc(NC(=O)C(=O)O)cc1)c1cc(O)c(O)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H15NO7", + "mw": 345.31, + "polararea": 144.16, + "xlogp": 1.97, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "COC12C=C3C=C4OCOC41C1C=CCC(C3=C2C(=O)O)C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H16O7", + "mw": 344.32, + "polararea": 102.29, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "O=C(O)c1ccc2nc(O)c3cc(C(=O)O)ccc3c(=O)osc2c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H9NO7S", + "mw": 359.32, + "polararea": 137.93, + "xlogp": 2.63, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "NC1(C(=O)O)C=CC=C(Nc2nncs2)C=C1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H12N4O4S", + "mw": 308.32, + "polararea": 138.43, + "xlogp": 0.59, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C)C(=O)OC(C1OCCO1)C(OC(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O10", + "mw": 308.24, + "polararea": 137.82, + "xlogp": 0.64, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC(C)C(N)C(=O)NC(C(=O)O)C(CC(=O)O)C(=O)NCC=CC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H23N3O7", + "mw": 357.36, + "polararea": 175.89, + "xlogp": -1.5, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC(OC12C=CC3=C1C2(C(=O)O)N3S1(=O)=C2C3=CC=C2C1=C3)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H11NO6S", + "mw": 357.34, + "polararea": 104.14, + "xlogp": 0.34, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "Cc1occ(Cc2cc(NC(=S)NCC(=O)O)cc(C(=O)O)c2)c1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H18N2O5S", + "mw": 362.41, + "polararea": 111.8, + "xlogp": 2.56, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "O=C(O)COc1ccc2c(cc1F)c1c(OCC(=O)O)c3c2c13", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H9FO6", + "mw": 316.24, + "polararea": 93.06, + "xlogp": 2.53, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCN(C1=Cc2cc(C)ccc2N=C(C)O1)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H22N2O5", + "mw": 346.38, + "polararea": 99.43, + "xlogp": 3.01, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)=C(NC(=O)N(C)C(C)(C(=O)O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H18N2O9", + "mw": 346.29, + "polararea": 181.54, + "xlogp": -0.36, + "heavycnt": 24, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "COc1cccc(-c2cccc(CC(=O)O)c2C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H14O5", + "mw": 286.28, + "polararea": 83.83, + "xlogp": 2.69, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "COC12C=CC=C3OC(C)(CC(=O)O)CC(CCN1)C32C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H21NO6", + "mw": 323.35, + "polararea": 105.09, + "xlogp": 1.12, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "O=C(O)CCC(=CC(=O)Oc1cc(CF)cc(C(F)(F)F)c1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H12F4O6", + "mw": 364.25, + "polararea": 100.9, + "xlogp": 2.96, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "N#CCOC12C(=O)C1(O)c1ccc3cc1C32C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H11NO7", + "mw": 329.26, + "polararea": 144.92, + "xlogp": -0.48, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "O=C(O)c1cc(NC(=O)c2ccc3c(c2)[N+]3([O-])O)c(O)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H10N2O8", + "mw": 346.25, + "polararea": 167.22, + "xlogp": 1.88, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)CC(NC(=O)CCCO)C(=O)N1CC=C(C(=O)O)CCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 144.24, + "xlogp": -0.26, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CNC(C(=O)O)C(C)(OCC(=O)O)C(=O)c1cccc2ccccc12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H19NO6", + "mw": 345.35, + "polararea": 112.93, + "xlogp": 1.55, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "COc1cc(C(C)=O)cc2c1C=C2CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H14O6", + "mw": 290.27, + "polararea": 100.9, + "xlogp": 1.93, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(CC(C(=O)O)C(=O)O)C(=O)Oc1cc2ccc1c(=O)n2N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H14N2O7", + "mw": 322.27, + "polararea": 148.92, + "xlogp": -0.13, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCCCCCC(CO)(CCCC(=O)O)CC(C)(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O5", + "mw": 330.47, + "polararea": 94.83, + "xlogp": 4.08, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "COC(=O)C12C=CC1=C(N1CCCCC1)C=C(C(=O)O)C2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H19NO6", + "mw": 333.34, + "polararea": 104.14, + "xlogp": 1.18, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)c1ccc(N)cc1C(=O)c1ccc(C(=O)O)cc1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H17NO6", + "mw": 343.34, + "polararea": 134.76, + "xlogp": 2.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "O=C(O)C1=NC2=C3C4=C5C=C(CC1=C2)C34CC(C(=O)O)C(C(=O)O)O5", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H11NO7", + "mw": 341.28, + "polararea": 133.49, + "xlogp": 0.88, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(=O)C1(CC)C=CC(O)=CC(C(=O)O)=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H18O6", + "mw": 294.3, + "polararea": 111.9, + "xlogp": 2.23, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "O=C(O)CNS(=O)(=O)c1cccc(NCc2cccc(C(=O)O)c2)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H16N2O6S", + "mw": 364.38, + "polararea": 132.8, + "xlogp": 1.36, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCc1cncc(-c2ccc(C(=O)O)cc2)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H13NO4", + "mw": 271.27, + "polararea": 87.49, + "xlogp": 2.46, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "O=C(O)CCCC12C=c3ccc1c1c3=CC=CC12CCC(S)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C20H20O4S", + "mw": 356.44, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "Cc1c(C(=O)O)cccc1C1(C(=O)O)C(O)=COC=C1c1ccsc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H14O6S", + "mw": 358.37, + "polararea": 104.06, + "xlogp": 3.55, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "O=C(O)O.O=CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O6", + "mw": 178.14, + "polararea": 111.9, + "xlogp": 0.66, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "O=C(O)c1cc(NC(=O)C2(C(=O)O)CCCCCC2)cs1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO5S", + "mw": 311.36, + "polararea": 103.7, + "xlogp": 2.81, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=C(O)C(=O)Nc1ccc(C(=O)O)s1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H5NO5S", + "mw": 215.19, + "polararea": 103.7, + "xlogp": 0.47, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "O=C(O)OC1=C2c3ccccc3C3CCC2C3CC(C(=O)O)NC1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H17NO6", + "mw": 343.33, + "polararea": 112.93, + "xlogp": 2.19, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CC(=O)OC(C=C(C)C(=O)O)CC(C)C(CCC(C)(C)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H30O7", + "mw": 358.43, + "polararea": 121.13, + "xlogp": 2.62, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "O=C(O)CNC(=O)c1ccccc1.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO6", + "mw": 255.23, + "polararea": 123.93, + "xlogp": -0.44, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "COc1c(CC(=O)O)cccc1Cc1ccccc1OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H20O6", + "mw": 344.36, + "polararea": 93.06, + "xlogp": 2.77, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "COC(=O)c1c(C)[nH]cc(C(=O)O)ccc2c(CC(=O)O)cccc12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H17NO6", + "mw": 343.34, + "polararea": 116.69, + "xlogp": 2.71, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCNS(=O)(=O)c1cnc2coc(C(=O)O)c(C(=CC(=O)O)CC)c1-2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H16N2O7S", + "mw": 368.37, + "polararea": 146.8, + "xlogp": 1.65, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "O=C(O)C1(S)CC(Cc2ccccc2)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H14O4S", + "mw": 266.32, + "polararea": 74.6, + "xlogp": 1.85, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "O=C(O)c1ccc(NCCN(CCO)CC(CO)CO)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 150.56, + "xlogp": -0.61, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CC(C)(CO)NC(=O)CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 123.93, + "xlogp": -0.17, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "O=C(O)CCCOc1ccc2nccc(C=C(SC=S)C(=O)O)c2c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H15NO5S2", + "mw": 377.44, + "polararea": 96.72, + "xlogp": 3.59, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "O=C(O)C1=CS(=O)(=CC2CCC3=CCCCC3C2C(=O)O)C=CC1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H20O6S", + "mw": 364.42, + "polararea": 108.74, + "xlogp": 1.98, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "O=C(O)Cc1ccc(F)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H7FO4", + "mw": 198.15, + "polararea": 74.6, + "xlogp": 1.15, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "C=CCOc1ccc(C23C(=O)C2(C)C(=O)C(C(=O)O)C3C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H16O7", + "mw": 344.32, + "polararea": 117.97, + "xlogp": 1.06, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "Cc1cccc(CCCCN(CCC(=O)O)C(=O)CCCC(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H27NO5", + "mw": 349.43, + "polararea": 94.91, + "xlogp": 2.88, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CC(C)(CC1Cc2ccc(C(=O)O)cc2C1NC(=O)O)CS(N)(=O)=O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O6S", + "mw": 370.43, + "polararea": 146.79, + "xlogp": 1.57, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=C(O)CCC=c1ccc2c3c1c2C(C(=O)O)=N3", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H9NO4", + "mw": 243.22, + "polararea": 86.96, + "xlogp": 1.16, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCCCCCC(CC(=O)O)C(CO)C(O)CCC(O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O7", + "mw": 362.46, + "polararea": 135.29, + "xlogp": 2.02, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "CC1=C(O)C2=C3C=COCC1N(CCC3=NC(CC(=O)O)C(=O)O)C2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H20N2O6", + "mw": 348.36, + "polararea": 119.66, + "xlogp": 1.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCCC(=O)OCCC(CNC(=O)C1(C(=O)O)CCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H27NO7", + "mw": 357.4, + "polararea": 130.0, + "xlogp": 1.57, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "O=C(O)CC(=O)C(O)=C(O)C(=O)Nc1ccc(C(=O)O)c(S)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H11NO8S", + "mw": 341.3, + "polararea": 161.23, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "COC(=O)C(C)(C)NC(=O)c1cccc(C(CCC(=O)O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H21NO7", + "mw": 351.36, + "polararea": 130.0, + "xlogp": 1.4, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "COc1ccc(C(=O)O)cc1CC(=Cc1cccs1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H14O5S", + "mw": 318.35, + "polararea": 83.83, + "xlogp": 3.17, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "CCC(C=O)(CC)C(C)ON1CC(CO)OC(C(=O)O)C1OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 142.83, + "xlogp": 0.48, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "COCC(C)(COC)C(=O)C(=CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H16O8", + "mw": 288.25, + "polararea": 127.2, + "xlogp": -0.48, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=C(CCNc1ccc(O)cc1)Nc1c(C(=O)O)cccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H16N2O6", + "mw": 344.32, + "polararea": 135.96, + "xlogp": 2.23, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CC(C)(CCCO)C(C(=O)O)c1ccccc1C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H24O7", + "mw": 352.38, + "polararea": 132.13, + "xlogp": 2.3, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CC1(C(=O)O)C(=CC(=O)O)C=C(F)C=C1C1=C(O)C(=O)C(=O)OC1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H9FO9", + "mw": 352.23, + "polararea": 155.27, + "xlogp": 0.35, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 3 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "Cc1cc(-c2cccs2)c(CC(=O)O)c(-c2ccccc2C(=O)O)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H15NO4S", + "mw": 353.4, + "polararea": 87.49, + "xlogp": 4.11, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC1=C(CCC(Oc2ccccc2C(=O)O)C(=O)O)NC(=O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H21NO6", + "mw": 347.37, + "polararea": 112.93, + "xlogp": 2.57, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "O=C(O)CCNC(=O)C=C(c1ccccc1)c1ccccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H17NO5", + "mw": 339.35, + "polararea": 103.7, + "xlogp": 2.41, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCNc1cc(C(=O)O)c2c(C(=O)O)c(F)ccc2c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H16FNO6", + "mw": 349.31, + "polararea": 123.93, + "xlogp": 3.04, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "Cc1ccc(COCC(=O)O)c2c(C(=O)O)cc(OCCCO)cc12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H20O7", + "mw": 348.35, + "polararea": 113.29, + "xlogp": 2.21, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(=CC(=O)C1C(C(=O)O)=C(C(=O)O)C(O)C1OC=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H16O10", + "mw": 356.28, + "polararea": 175.5, + "xlogp": -0.64, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "COC(=O)C(CC(=O)O)C1CC2CC(C(C(=O)O)C(=O)C2(C)O)C1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 158.43, + "xlogp": -0.71, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCCCCC(=O)NC(CC1(C(=O)O)COCCCOC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H29NO7", + "mw": 359.42, + "polararea": 122.16, + "xlogp": 1.42, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "CC(=O)NCCCCCC(=O)NC(=CC1=C(O)C(C(=O)O)=C1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 153.03, + "xlogp": 0.6, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CC(=O)OCC(=O)CC(CCC(=O)CCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H21NO9", + "mw": 359.33, + "polararea": 164.14, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCCCN(CC1CCCCC1)CC1(C(=O)O)C=CC=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H29NO4", + "mw": 335.44, + "polararea": 77.84, + "xlogp": 3.32, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "NC(=O)CCCC(=O)OC1(C(=O)O)CCC(C(=O)O)CC1.S", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO7S", + "mw": 335.38, + "polararea": 143.99, + "xlogp": 0.4, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "NC1=CC23C(=C1)C2=c1cc(C(=O)O)ccc1=CC1=CC3(C(=O)O)C1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C19H11NO5", + "mw": 333.3, + "polararea": 117.69, + "xlogp": -0.31, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "O=[SH]OC1C2(OC(=O)O)OC(O)(CC2O)C1(O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C8H10O12S", + "mw": 330.22, + "polararea": 189.28, + "xlogp": -2.51, + "heavycnt": 21, + "hbonddonor": 6, + "hbondacc": 10, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220714_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220714_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..1a2b7e7b5fe042032663f725923fd4d46309734d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220714_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,O=C(O)CCN(C(=O)Nc1cccc(C(=O)O)c1)c1cc2ccc1-2,326.31,2.88,106.94,3,6 +1,0,O=CCC1(OC(=O)O)OC(OS(=O)OO)(C(=O)O)CC(O)C1O,360.25,-2.03,206.35,5,7 +2,1,CCCOc1sc(CCC(=O)NC(CN=CN)C(=O)O)cc1C(=O)O,371.42,0.72,151.31,4,11 +3,0,,0.0,0.0,0.0,0,0 +4,1,CC(c1ccc(NC(=O)C(=O)O)cc1)c1cc(O)c(O)c(C(=O)O)c1,345.31,1.97,144.16,5,4 +5,0,,0.0,0.0,0.0,0,0 +6,0,COC12C=C3C=C4OCOC41C1C=CCC(C3=C2C(=O)O)C1C(=O)O,344.32,1.24,102.29,2,3 +7,1,O=C(O)c1ccc2nc(O)c3cc(C(=O)O)ccc3c(=O)osc2c1,359.32,2.63,137.93,3,2 +8,0,,0.0,0.0,0.0,0,0 +9,1,NC1(C(=O)O)C=CC=C(Nc2nncs2)C=C1CC(=O)O,308.32,0.59,138.43,4,5 +10,1,CC(C)C(=O)OC(C1OCCO1)C(OC(=O)O)OC(=O)O,308.24,0.64,137.82,2,6 +11,1,CC(C)C(N)C(=O)NC(C(=O)O)C(CC(=O)O)C(=O)NCC=CC=O,357.36,-1.5,175.89,5,11 +12,0,CC(OC12C=CC3=C1C2(C(=O)O)N3S1(=O)=C2C3=CC=C2C1=C3)C(=O)O,357.34,0.34,104.14,2,5 +13,0,,0.0,0.0,0.0,0,0 +14,1,Cc1occ(Cc2cc(NC(=S)NCC(=O)O)cc(C(=O)O)c2)c1C,362.41,2.56,111.8,4,6 +15,0,,0.0,0.0,0.0,0,0 +16,1,O=C(O)COc1ccc2c(cc1F)c1c(OCC(=O)O)c3c2c13,316.24,2.53,93.06,2,6 +17,0,,0.0,0.0,0.0,0,0 +18,1,CCN(C1=Cc2cc(C)ccc2N=C(C)O1)C(CCC(=O)O)C(=O)O,346.38,3.01,99.43,2,7 +19,1,CC(C)C(C(=O)O)=C(NC(=O)N(C)C(C)(C(=O)O)C(=O)O)C(=O)O,346.29,-0.36,181.54,5,7 +20,0,,0.0,0.0,0.0,0,0 +21,1,COc1cccc(-c2cccc(CC(=O)O)c2C(=O)O)c1,286.28,2.69,83.83,2,5 +22,0,COC12C=CC=C3OC(C)(CC(=O)O)CC(CCN1)C32C(=O)O,323.35,1.12,105.09,3,4 +23,0,,0.0,0.0,0.0,0,0 +24,1,O=C(O)CCC(=CC(=O)Oc1cc(CF)cc(C(F)(F)F)c1)C(=O)O,364.25,2.96,100.9,2,7 +25,0,N#CCOC12C(=O)C1(O)c1ccc3cc1C32C(CC(=O)O)C(=O)O,329.26,-0.48,144.92,3,6 +26,1,O=C(O)c1cc(NC(=O)c2ccc3c(c2)[N+]3([O-])O)c(O)c(C(=O)O)c1,346.25,1.88,167.22,5,4 +27,1,O=C(O)CC(NC(=O)CCCO)C(=O)N1CC=C(C(=O)O)CCCC1,356.38,-0.26,144.24,4,8 +28,1,CNC(C(=O)O)C(C)(OCC(=O)O)C(=O)c1cccc2ccccc12,345.35,1.55,112.93,3,8 +29,0,COc1cc(C(C)=O)cc2c1C=C2CC(C(=O)O)C(=O)O,290.27,1.93,100.9,2,6 +30,1,CC(CC(C(=O)O)C(=O)O)C(=O)Oc1cc2ccc1c(=O)n2N,322.27,-0.13,148.92,3,6 +31,1,CCCCCCC(CO)(CCCC(=O)O)CC(C)(C)CC(=O)O,330.47,4.08,94.83,3,14 +32,0,COC(=O)C12C=CC1=C(N1CCCCC1)C=C(C(=O)O)C2C(=O)O,333.34,1.18,104.14,2,4 +33,0,CC(=O)O.CC(=O)c1ccc(N)cc1C(=O)c1ccc(C(=O)O)cc1,343.34,2.49,134.76,3,4 +34,0,O=C(O)C1=NC2=C3C4=C5C=C(CC1=C2)C34CC(C(=O)O)C(C(=O)O)O5,341.28,0.88,133.49,3,3 +35,1,CCCC(=O)C1(CC)C=CC(O)=CC(C(=O)O)=C1C(=O)O,294.3,2.23,111.9,3,6 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,1,O=C(O)CNS(=O)(=O)c1cccc(NCc2cccc(C(=O)O)c2)c1,364.38,1.36,132.8,4,8 +39,0,,0.0,0.0,0.0,0,0 +40,1,O=C(O)CCc1cncc(-c2ccc(C(=O)O)cc2)c1,271.27,2.46,87.49,2,5 +41,0,O=C(O)CCCC12C=c3ccc1c1c3=CC=CC12CCC(S)C(=O)O,356.44,1.74,74.6,3,8 +42,0,,0.0,0.0,0.0,0,0 +43,1,Cc1c(C(=O)O)cccc1C1(C(=O)O)C(O)=COC=C1c1ccsc1,358.37,3.55,104.06,3,4 +44,0,,0.0,0.0,0.0,0,0 +45,0,O=C(O)O.O=CCCCC(=O)O,178.14,0.66,111.9,3,4 +46,1,O=C(O)c1cc(NC(=O)C2(C(=O)O)CCCCCC2)cs1,311.36,2.81,103.7,3,4 +47,1,O=C(O)C(=O)Nc1ccc(C(=O)O)s1,215.19,0.47,103.7,3,2 +48,0,O=C(O)OC1=C2c3ccccc3C3CCC2C3CC(C(=O)O)NC1=O,343.33,2.19,112.93,3,2 +49,1,CC(=O)OC(C=C(C)C(=O)O)CC(C)C(CCC(C)(C)O)CC(=O)O,358.43,2.62,121.13,3,11 +50,0,O=C(O)CNC(=O)c1ccccc1.O=C(O)CO,255.23,-0.44,123.93,4,4 +51,1,COc1c(CC(=O)O)cccc1Cc1ccccc1OCCC(=O)O,344.36,2.77,93.06,2,9 +52,1,COC(=O)c1c(C)[nH]cc(C(=O)O)ccc2c(CC(=O)O)cccc12,343.34,2.71,116.69,3,4 +53,1,CCNS(=O)(=O)c1cnc2coc(C(=O)O)c(C(=CC(=O)O)CC)c1-2,368.37,1.65,146.8,3,7 +54,0,,0.0,0.0,0.0,0,0 +55,1,O=C(O)C1(S)CC(Cc2ccccc2)(C(=O)O)C1,266.32,1.85,74.6,3,4 +56,1,O=C(O)c1ccc(NCCN(CCO)CC(CO)CO)c(C(=O)O)c1,356.38,-0.61,150.56,6,12 +57,0,,0.0,0.0,0.0,0,0 +58,1,CC(C)(CO)NC(=O)CC(CC(=O)O)CC(=O)O,261.27,-0.17,123.93,4,8 +59,1,O=C(O)CCCOc1ccc2nccc(C=C(SC=S)C(=O)O)c2c1,377.44,3.59,96.72,2,9 +60,1,O=C(O)C1=CS(=O)(=CC2CCC3=CCCCC3C2C(=O)O)C=CC1=O,364.42,1.98,108.74,2,3 +61,0,,0.0,0.0,0.0,0,0 +62,1,O=C(O)Cc1ccc(F)cc1C(=O)O,198.15,1.15,74.6,2,3 +63,1,C=CCOc1ccc(C23C(=O)C2(C)C(=O)C(C(=O)O)C3C(=O)O)cc1,344.32,1.06,117.97,2,6 +64,0,,0.0,0.0,0.0,0,0 +65,1,Cc1cccc(CCCCN(CCC(=O)O)C(=O)CCCC(=O)O)c1,349.43,2.88,94.91,2,12 +66,0,CC(C)(CC1Cc2ccc(C(=O)O)cc2C1NC(=O)O)CS(N)(=O)=O,370.43,1.57,146.79,4,6 +67,1,O=C(O)CCC=c1ccc2c3c1c2C(C(=O)O)=N3,243.22,1.16,86.96,2,4 +68,1,CCCCCCC(CC(=O)O)C(CO)C(O)CCC(O)CCC(=O)O,362.46,2.02,135.29,5,16 +69,0,,0.0,0.0,0.0,0,0 +70,0,,0.0,0.0,0.0,0,0 +71,0,CC1=C(O)C2=C3C=COCC1N(CCC3=NC(CC(=O)O)C(=O)O)C2,348.36,1.12,119.66,3,4 +72,1,CCCCC(=O)OCCC(CNC(=O)C1(C(=O)O)CCCC1)C(=O)O,357.4,1.57,130.0,3,11 +73,0,,0.0,0.0,0.0,0,0 +74,1,O=C(O)CC(=O)C(O)=C(O)C(=O)Nc1ccc(C(=O)O)c(S)c1,341.3,0.98,161.23,6,6 +75,1,COC(=O)C(C)(C)NC(=O)c1cccc(C(CCC(=O)O)C(=O)O)c1,351.36,1.4,130.0,3,8 +76,0,,0.0,0.0,0.0,0,0 +77,1,COc1ccc(C(=O)O)cc1CC(=Cc1cccs1)C(=O)O,318.35,3.17,83.83,2,6 +78,0,CCC(C=O)(CC)C(C)ON1CC(CO)OC(C(=O)O)C1OC(=O)O,363.36,0.48,142.83,3,9 +79,1,COCC(C)(COC)C(=O)C(=CC(=O)O)C(=O)C(=O)O,288.25,-0.48,127.2,2,9 +80,1,O=C(CCNc1ccc(O)cc1)Nc1c(C(=O)O)cccc1C(=O)O,344.32,2.23,135.96,5,7 +81,0,,0.0,0.0,0.0,0,0 +82,1,CC(C)(CCCO)C(C(=O)O)c1ccccc1C(CC(=O)O)C(=O)O,352.38,2.3,132.13,4,10 +83,0,,0.0,0.0,0.0,0,0 +84,1,CC1(C(=O)O)C(=CC(=O)O)C=C(F)C=C1C1=C(O)C(=O)C(=O)OC1=O,352.23,0.35,155.27,3,3 +85,1,Cc1cc(-c2cccs2)c(CC(=O)O)c(-c2ccccc2C(=O)O)n1,353.4,4.11,87.49,2,5 +86,1,CCC1=C(CCC(Oc2ccccc2C(=O)O)C(=O)O)NC(=O)CC1,347.37,2.57,112.93,3,8 +87,1,O=C(O)CCNC(=O)C=C(c1ccccc1)c1ccccc1C(=O)O,339.35,2.41,103.7,3,7 +88,1,O=C(O)CCCCNc1cc(C(=O)O)c2c(C(=O)O)c(F)ccc2c1,349.31,3.04,123.93,4,8 +89,1,Cc1ccc(COCC(=O)O)c2c(C(=O)O)cc(OCCCO)cc12,348.35,2.21,113.29,3,9 +90,1,CC(=CC(=O)C1C(C(=O)O)=C(C(=O)O)C(O)C1OC=O)CCC(=O)O,356.28,-0.64,175.5,4,9 +91,0,COC(=O)C(CC(=O)O)C1CC2CC(C(C(=O)O)C(=O)C2(C)O)C1O,358.34,-0.71,158.43,4,5 +92,1,CCCCCCC(=O)NC(CC1(C(=O)O)COCCCOC1)C(=O)O,359.42,1.42,122.16,3,10 +93,0,CC(=O)NCCCCCC(=O)NC(=CC1=C(O)C(C(=O)O)=C1)C(=O)O,352.34,0.6,153.03,5,10 +94,0,,0.0,0.0,0.0,0,0 +95,1,CC(=O)OCC(=O)CC(CCC(=O)CCC(=O)NCC(=O)O)C(=O)O,359.33,-0.46,164.14,3,13 +96,1,O=C(O)CCCCN(CC1CCCCC1)CC1(C(=O)O)C=CC=C1,335.44,3.32,77.84,2,10 +97,0,NC(=O)CCCC(=O)OC1(C(=O)O)CCC(C(=O)O)CC1.S,335.38,0.4,143.99,3,7 +98,0,NC1=CC23C(=C1)C2=c1cc(C(=O)O)ccc1=CC1=CC3(C(=O)O)C1=O,333.3,-0.31,117.69,3,2 +99,0,O=[SH]OC1C2(OC(=O)O)OC(O)(CC2O)C1(O)OC(=O)O,330.22,-2.51,189.28,6,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220732_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220732_final.json new file mode 100644 index 0000000000000000000000000000000000000000..4e21af1f595b55bb754efee04aa1ac840b700d37 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220732_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C=C(c1ccccc1OC)N1CCN(C)CCOc2ccccc21", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C21H28N2O2", + "mw": 340.47, + "polararea": 24.94, + "xlogp": 4.13, + "heavycnt": 25, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "C.CCC(=O)C1=Nc2cccc(c2)NCC(C2CC2)=C1.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H24N2O2", + "mw": 288.39, + "polararea": 72.96, + "xlogp": 3.31, + "heavycnt": 21, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "C.CO.COC(=O)O.Cc1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 66.76, + "xlogp": 2.55, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220732_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220732_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..9fe54bac17e9a3ae29d61764352c0e28e4a4ff87 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220732_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,,0.0,0.0,0.0,0,0 +8,0,C.C=C(c1ccccc1OC)N1CCN(C)CCOc2ccccc21,340.47,4.13,24.94,0,3 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,,0.0,0.0,0.0,0,0 +15,0,,0.0,0.0,0.0,0,0 +16,0,,0.0,0.0,0.0,0,0 +17,0,,0.0,0.0,0.0,0,0 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,,0.0,0.0,0.0,0,0 +21,0,,0.0,0.0,0.0,0,0 +22,0,,0.0,0.0,0.0,0,0 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,,0.0,0.0,0.0,0,0 +26,0,,0.0,0.0,0.0,0,0 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,,0.0,0.0,0.0,0,0 +31,0,,0.0,0.0,0.0,0,0 +32,0,,0.0,0.0,0.0,0,0 +33,0,,0.0,0.0,0.0,0,0 +34,0,,0.0,0.0,0.0,0,0 +35,0,C.CCC(=O)C1=Nc2cccc(c2)NCC(C2CC2)=C1.O,288.39,3.31,72.96,1,3 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,,0.0,0.0,0.0,0,0 +48,0,,0.0,0.0,0.0,0,0 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,,0.0,0.0,0.0,0,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,,0.0,0.0,0.0,0,0 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,,0.0,0.0,0.0,0,0 +64,0,,0.0,0.0,0.0,0,0 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,,0.0,0.0,0.0,0,0 +68,0,,0.0,0.0,0.0,0,0 +69,0,,0.0,0.0,0.0,0,0 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,,0.0,0.0,0.0,0,0 +73,0,C.CO.COC(=O)O.Cc1ccccc1,216.28,2.55,66.76,2,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,,0.0,0.0,0.0,0,0 +77,0,,0.0,0.0,0.0,0,0 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,,0.0,0.0,0.0,0,0 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,,0.0,0.0,0.0,0,0 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,,0.0,0.0,0.0,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220751_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220751_final.json new file mode 100644 index 0000000000000000000000000000000000000000..648adefbbed6b00403d33a8a5d3f84295237351d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220751_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.C.C.N.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H21NO5", + "mw": 175.22, + "polararea": 141.1, + "xlogp": 0.65, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCC(CC)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCOCC(=C(CCN)CC(=O)O)C(C)(OCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.36, + "polararea": 119.08, + "xlogp": 1.02, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "C.C.CO.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H18O6", + "mw": 174.19, + "polararea": 126.33, + "xlogp": -0.54, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCc1occ(C(=O)O)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O5", + "mw": 184.15, + "polararea": 87.74, + "xlogp": 1.24, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.C.C.C.CCC(=O)O.CCNOC.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H35NO6", + "mw": 277.4, + "polararea": 127.36, + "xlogp": 2.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CC(=O)NC(CCn1c(=O)ccn1CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H19N3O6", + "mw": 313.31, + "polararea": 130.63, + "xlogp": -0.51, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCC(N)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.82, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "C.O=CO.O=CO.OCCC(O)OO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O8", + "mw": 216.19, + "polararea": 144.52, + "xlogp": -0.79, + "heavycnt": 14, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC(C)(C(=O)O)C(=CCCCCC(=O)O)OC1CC(O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O6", + "mw": 300.35, + "polararea": 104.06, + "xlogp": 2.17, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCCCC(O)(CCCCCN1CC(C(=O)O)C1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO5", + "mw": 315.41, + "polararea": 98.07, + "xlogp": 1.96, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CC(=O)O.CC(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CC.CC(=O)O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 100.62, + "xlogp": 1.38, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.1, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.C.C.CCOC1COO1.O=CO.O=CO.OCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H30O9", + "mw": 306.35, + "polararea": 142.75, + "xlogp": 0.59, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 3 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.CC1=CCC1.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H24O5", + "mw": 224.3, + "polararea": 94.83, + "xlogp": 3.56, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 117.69, + "xlogp": -1.35, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC(C)O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": -0.21, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "COC(=O)O.N.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H11NO6", + "mw": 157.12, + "polararea": 150.33, + "xlogp": -0.65, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CNC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CCC.CCOC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO5", + "mw": 213.27, + "polararea": 118.83, + "xlogp": 1.63, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CCC(C)=C(C)OC(=O)O.CN.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 109.85, + "xlogp": 1.66, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C.N.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H18N2O4", + "mw": 158.2, + "polararea": 144.6, + "xlogp": 1.0, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "C=C(C)C.CCC.N.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25NO5", + "mw": 227.3, + "polararea": 141.1, + "xlogp": 1.74, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C=NC(C)C.CC.O=C(O)NO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20N2O5", + "mw": 224.26, + "polararea": 119.22, + "xlogp": 1.47, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.C.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16O5", + "mw": 156.18, + "polararea": 94.83, + "xlogp": 0.28, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "COC(C(=O)O)=C(C)C(C)=C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 83.83, + "xlogp": 1.8, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "O=C(O)CC#CC1(CC(=O)O)CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H16O4", + "mw": 224.26, + "polararea": 74.6, + "xlogp": 1.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "C.C=C=C.CC1CC1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O4", + "mw": 204.27, + "polararea": 74.6, + "xlogp": 2.41, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(C)CC(=O)C=CCC(N)CC(COCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO6", + "mw": 329.39, + "polararea": 126.92, + "xlogp": 1.46, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CC(=O)CN(CCC(=CCCOC(C)C)NCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O6", + "mw": 344.41, + "polararea": 116.17, + "xlogp": 0.73, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CCC(C)OC(C(=O)O)C1COCCN=NN(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C12H21N3O6", + "mw": 303.32, + "polararea": 121.02, + "xlogp": 1.25, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCCC(N)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "C.C.C.CC.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H26O5", + "mw": 202.29, + "polararea": 94.83, + "xlogp": 1.94, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CNNC.COCC(=O)O.N.N.NO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H29N5O6", + "mw": 279.34, + "polararea": 224.14, + "xlogp": -0.95, + "heavycnt": 18, + "hbonddonor": 8, + "hbondacc": 9, + "rotbonds": 3 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC(C)C(=O)O.N.O=C(O)C1CC1.OF", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18FNO5", + "mw": 227.23, + "polararea": 129.83, + "xlogp": 1.23, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 83.83, + "xlogp": 0.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 104.03, + "xlogp": -0.32, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(C)(CCCCC(=O)O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCCCC(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.9, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "O=C(O)CCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.22, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "COCCCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.34, + "polararea": 87.07, + "xlogp": 1.44, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.N.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H15NO5", + "mw": 157.17, + "polararea": 129.83, + "xlogp": 1.36, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CCOCCC(CC(=O)O)=C(CC)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O5", + "mw": 272.34, + "polararea": 83.83, + "xlogp": 2.85, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "COc1c(CCC(=O)O)cc(O)c(C(=O)O)c1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H14O6", + "mw": 254.24, + "polararea": 104.06, + "xlogp": 1.42, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16O5", + "mw": 156.18, + "polararea": 106.1, + "xlogp": 0.24, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "O=C(O)N1CCOCCO1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO8", + "mw": 239.18, + "polararea": 133.6, + "xlogp": -0.67, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.CCC1CC1C.CO.N.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H28N2O5", + "mw": 256.34, + "polararea": 155.85, + "xlogp": 1.78, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC=O.N.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO5", + "mw": 165.15, + "polararea": 126.67, + "xlogp": -0.09, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(N)CN(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O4", + "mw": 230.26, + "polararea": 103.86, + "xlogp": 0.1, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCC(C)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(C(=O)O)=C(CO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 94.83, + "xlogp": -0.15, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCCNC(=O)C(=O)CCOCCCCCCC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H27NO7", + "mw": 357.4, + "polararea": 130.0, + "xlogp": 1.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "O=C(O)CCCOCCCCCOCC1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O6", + "mw": 302.37, + "polararea": 93.06, + "xlogp": 2.17, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "NC=CNNC(CN1CCN(C(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N5O4", + "mw": 273.29, + "polararea": 131.16, + "xlogp": -1.74, + "heavycnt": 19, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC1CCCC(CCC(=O)O)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "CCC1CC1=O.CNNCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 115.73, + "xlogp": -0.52, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.C.C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O4", + "mw": 156.22, + "polararea": 74.6, + "xlogp": 1.95, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)CCN1CCCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.79, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(C)=C(C=C(NCCCC(=O)O)C(=O)O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 112.65, + "xlogp": 0.7, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.CC(=O)O.COC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O6", + "mw": 170.16, + "polararea": 115.33, + "xlogp": 0.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "NCCN(C=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10N2O5", + "mw": 190.16, + "polararea": 120.93, + "xlogp": -2.06, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "COCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(C)=C(C)OC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 83.83, + "xlogp": 2.02, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "C=C=C(C)C(=C)NC.O.O=C(O)O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO7", + "mw": 251.23, + "polararea": 158.59, + "xlogp": 1.07, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.C.C.CC.CC1CCN1.CCO.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H39NO6", + "mw": 305.46, + "polararea": 138.36, + "xlogp": 1.88, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCCOCOC1COC(COCC(=O)O)CCC(C)C1(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O8", + "mw": 362.42, + "polararea": 111.52, + "xlogp": 1.76, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCC(CCC(=O)O)COC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "COC(CCCCC=C(N)CCCCCCO)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H31NO6", + "mw": 357.45, + "polararea": 130.08, + "xlogp": 2.79, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CC(C)(CCCCC(=O)O)CC(C(=O)O)N1CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO4", + "mw": 257.33, + "polararea": 77.61, + "xlogp": 1.82, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=CN.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 135.62, + "xlogp": 0.29, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "C.NC(=O)O.NO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H12N2O5", + "mw": 156.14, + "polararea": 146.87, + "xlogp": -0.71, + "heavycnt": 10, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.C.CC(O)CCO.CCON.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H29NO7", + "mw": 275.34, + "polararea": 150.31, + "xlogp": 0.32, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "C=CCOC(C=c1ccccc1=CC)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H18O5", + "mw": 302.33, + "polararea": 83.83, + "xlogp": 1.28, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCCCCCC(COC(CO)C(=O)O)=C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O7", + "mw": 318.37, + "polararea": 124.29, + "xlogp": 2.1, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCN1CCCCC(C(=O)O)(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.C.C.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H19NO4", + "mw": 157.21, + "polararea": 109.6, + "xlogp": 1.47, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "CC(=O)O.CC(O)ON.CCNO.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O8", + "mw": 262.26, + "polararea": 193.84, + "xlogp": -1.83, + "heavycnt": 17, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "O=C(O)CC(CCC(O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 115.06, + "xlogp": -0.75, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "COCC1(CCCO)CC(C(=O)O)(N(C)CCC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.36, + "polararea": 107.3, + "xlogp": 0.42, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CC.CC.CCCC(C)C.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H33NO4", + "mw": 255.4, + "polararea": 109.6, + "xlogp": 4.06, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.C.C.C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O4", + "mw": 156.22, + "polararea": 74.6, + "xlogp": 1.95, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCc1c(C)cc(CCCNC)c(C(=O)O)c1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H23NO4", + "mw": 293.36, + "polararea": 86.63, + "xlogp": 2.03, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.CNC(=O)O.N.N.N.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H26N4O5", + "mw": 222.29, + "polararea": 223.13, + "xlogp": 0.52, + "heavycnt": 14, + "hbonddonor": 6, + "hbondacc": 5, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.C.C.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H19NO4", + "mw": 157.21, + "polararea": 109.6, + "xlogp": 1.47, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220751_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220751_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..3db43af30b3ea264adeae7bbe4caac15cc74711d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_220751_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.C.C.N.O.O=CO.O=CO,175.22,0.65,141.1,3,0 +1,1,CCC(CC)C(CC(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +2,0,CCC(=O)O.O=CC(=O)O,148.11,-0.25,91.67,2,2 +3,1,CCOCC(=C(CCN)CC(=O)O)C(C)(OCC)C(=O)O,303.36,1.02,119.08,3,11 +4,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +5,0,C.C.CO.O.O=CO.O=CO,174.19,-0.54,126.33,3,0 +6,1,CCc1occ(C(=O)O)c1C(=O)O,184.15,1.24,87.74,2,3 +7,0,C.C.C.C.CCC(=O)O.CCNOC.O.O=CO,277.4,2.06,127.36,3,3 +8,1,CC(=O)NC(CCn1c(=O)ccn1CCCC(=O)O)C(=O)O,313.31,-0.51,130.63,3,9 +9,1,CCCCC(N)(CCC(=O)O)C(=O)O,203.24,0.82,100.62,3,7 +10,0,C.O=CO.O=CO.OCCC(O)OO,216.19,-0.79,144.52,5,3 +11,1,CC(C)(C(=O)O)C(=CCCCCC(=O)O)OC1CC(O)C1,300.35,2.17,104.06,3,9 +12,1,CCCCC(O)(CCCCCN1CC(C(=O)O)C1)CC(=O)O,315.41,1.96,98.07,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,O=C(O)CCCOCCOCC(=O)O,206.19,-0.03,93.06,2,9 +15,0,CC(=O)O.CC(O)C(=O)O,150.13,-0.46,94.83,3,1 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.CC.CC(=O)O.NC(=O)O,167.2,1.38,100.62,3,0 +18,1,O=C(O)CCCC(=O)C(=O)O,160.12,-0.1,91.67,2,5 +19,0,C.C.C.CCOC1COO1.O=CO.O=CO.OCCO,306.35,0.59,142.75,4,3 +20,0,C.C.C.CC1=CCC1.O=C(O)O.O=CO,224.3,3.56,94.83,3,0 +21,0,CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.69,3,0 +22,0,CC(C)O.O=CO.O=CO,152.15,-0.21,94.83,3,0 +23,0,COC(=O)O.N.O.O=CO,157.12,-0.65,150.33,3,0 +24,1,CNC(CC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +25,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +26,0,CCC.CCOC.N.O=CO.O=CO,213.27,1.63,118.83,3,1 +27,0,CCC(C)=C(C)OC(=O)O.CN.O=CO,221.25,1.66,109.85,3,2 +28,0,C.C.N.N.O=CO.O=CO,158.2,1.0,144.6,4,0 +29,0,C=C(C)C.CCC.N.O.O=CO.O=CO,227.3,1.74,141.1,3,0 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,0,C=NC(C)C.CC.O=C(O)NO.O=CO,224.26,1.47,119.22,4,1 +32,0,C.C.CO.O=CO.O=CO,156.18,0.28,94.83,3,0 +33,1,COC(C(=O)O)=C(C)C(C)=C(C)CC(=O)O,228.24,1.8,83.83,2,5 +34,1,O=C(O)CC#CC1(CC(=O)O)CCCCC1,224.26,1.89,74.6,2,3 +35,0,C.C=C=C.CC1CC1.O=CO.O=CO,204.27,2.41,74.6,2,0 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(C)CC(=O)C=CCC(N)CC(COCC(=O)O)CC(=O)O,329.39,1.46,126.92,3,13 +39,1,CC(=O)CN(CCC(=CCCOC(C)C)NCC(=O)O)CC(=O)O,344.41,0.73,116.17,3,14 +40,0,CCC(C)OC(C(=O)O)C1COCCN=NN(C(=O)O)C1,303.32,1.25,121.02,2,5 +41,1,CCCC(N)CC(CC(=O)O)C(=O)O,203.24,0.68,100.62,3,7 +42,0,C.C.C.CC.CO.O=CO.O=CO,202.29,1.94,94.83,3,0 +43,0,C.CNNC.COCC(=O)O.N.N.NO.O=CO,279.34,-0.95,224.14,8,3 +44,0,CC(C)C(=O)O.N.O=C(O)C1CC1.OF,227.23,1.23,129.83,4,2 +45,1,CCCC(C)(C(=O)O)C(=O)O,160.17,0.96,74.6,2,4 +46,0,C.COC.O=CO.O=CO,154.16,0.3,83.83,2,0 +47,1,O=NC(CC(=O)O)C(=O)O,147.09,-0.32,104.03,2,4 +48,1,CC(C)(CCCCC(=O)O)CCOCC(=O)O,246.3,2.15,83.83,2,10 +49,1,CCCCC(CCC(=O)O)OCCC(=O)O,232.28,1.9,83.83,2,10 +50,0,,0.0,0.0,0.0,0,0 +51,1,O=C(O)CCCCNC(=O)CCC(=O)O,217.22,0.22,103.7,3,8 +52,1,COCCCCN(CCCC(=O)O)CCCC(=O)O,275.34,1.44,87.07,2,13 +53,0,C.C.N.O=C(O)O.O=CO,157.17,1.36,129.83,4,0 +54,0,,0.0,0.0,0.0,0,0 +55,1,CCOCCC(CC(=O)O)=C(CC)CCCC(=O)O,272.34,2.85,83.83,2,11 +56,1,COc1c(CCC(=O)O)cc(O)c(C(=O)O)c1C,254.24,1.42,104.06,3,5 +57,0,C.CC.O.O=CO.O=CO,156.18,0.24,106.1,2,0 +58,0,O=C(O)N1CCOCCO1.O=CO.O=CO,239.18,-0.67,133.6,3,0 +59,0,C.CCC1CC1C.CO.N.NC(=O)O.O=CO,256.34,1.78,155.85,5,1 +60,0,,0.0,0.0,0.0,0,0 +61,0,CC=O.N.O=C(O)CC(=O)O,165.15,-0.09,126.67,3,2 +62,1,C=C(N)CN(CCCCC(=O)O)CC(=O)O,230.26,0.1,103.86,3,9 +63,1,CCC(C)C(CCCC(=O)O)C(=O)O,202.25,1.99,74.6,2,7 +64,1,CC(C(=O)O)=C(CO)CC(=O)O,174.15,-0.15,94.83,3,4 +65,1,CCCNC(=O)C(=O)CCOCCCCCCC(=CC(=O)O)C(=O)O,357.4,1.53,130.0,3,15 +66,1,O=C(O)CCCOCCCCCOCC1CC(C(=O)O)C1,302.37,2.17,93.06,2,13 +67,0,NC=CNNC(CN1CCN(C(=O)O)CC1)C(=O)O,273.29,-1.74,131.16,5,6 +68,1,CC1CCCC(CCC(=O)O)(C(=O)O)C1,214.26,2.13,74.6,2,4 +69,0,CCC1CC1=O.CNNCC(=O)O.O=CO,234.25,-0.52,115.73,4,4 +70,0,C.C.C.C.O=CO.O=CO,156.22,1.95,74.6,2,0 +71,1,O=C(O)CCN1CCCCCC1C(=O)O,215.25,0.79,77.84,2,4 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(C)=C(C=C(NCCCC(=O)O)C(=O)O)CN,256.3,0.7,112.65,4,8 +74,0,C.CC(=O)O.COC(=O)O.O,170.16,0.21,115.33,2,0 +75,1,NCCN(C=O)C(C(=O)O)C(=O)O,190.16,-2.06,120.93,3,6 +76,1,COCC(CC(=O)O)CC(=O)O,176.17,0.2,83.83,2,6 +77,1,CC(C)=C(C)OC(CCC(=O)O)CC(=O)O,230.26,2.02,83.83,2,7 +78,0,C=C=C(C)C(=C)NC.O.O=C(O)O.O=C(O)O,251.23,1.07,158.59,5,2 +79,0,C.C.C.CC.CC1CCN1.CCO.O.O=CO.O=CO,305.46,1.88,138.36,4,0 +80,1,CCCOCOC1COC(COCC(=O)O)CCC(C)C1(C)C(=O)O,362.42,1.76,111.52,2,10 +81,1,CCC(CCC(=O)O)COC(=O)C(=O)O,218.2,0.51,100.9,2,6 +82,1,COC(CCCCC=C(N)CCCCCCO)=C(CC(=O)O)C(=O)O,357.45,2.79,130.08,4,15 +83,1,CC(C)(CCCCC(=O)O)CC(C(=O)O)N1CC1,257.33,1.82,77.61,2,9 +84,0,C.C=CN.N.O=CO.O=CO,168.19,0.29,135.62,4,0 +85,0,C.NC(=O)O.NO.O=CO,156.14,-0.71,146.87,5,0 +86,0,C.C.CC(O)CCO.CCON.O=CO.O=CO,275.34,0.32,150.31,5,3 +87,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +88,1,C=CCOC(C=c1ccccc1=CC)=C(CC(=O)O)C(=O)O,302.33,1.28,83.83,2,7 +89,1,CCCCCCCC(COC(CO)C(=O)O)=C(O)CC(=O)O,318.37,2.1,124.29,4,13 +90,1,CCN1CCCCC(C(=O)O)(C(=O)O)CC1,229.28,1.04,77.84,2,3 +91,0,C.C.C.N.O=CO.O=CO,157.21,1.47,109.6,3,0 +92,0,CC(=O)O.CC(O)ON.CCNO.O.O=CO,262.26,-1.83,193.84,6,2 +93,1,O=C(O)CC(CCC(O)O)C(=O)O,192.17,-0.75,115.06,4,6 +94,1,COCC1(CCCO)CC(C(=O)O)(N(C)CCC(=O)O)C1,303.36,0.42,107.3,3,10 +95,0,CC.CC.CCCC(C)C.N.O=CO.O=CO,255.4,4.06,109.6,3,2 +96,0,C.C.C.C.O=CO.O=CO,156.22,1.95,74.6,2,0 +97,1,CCc1c(C)cc(CCCNC)c(C(=O)O)c1CC(=O)O,293.36,2.03,86.63,3,8 +98,0,C.C.CNC(=O)O.N.N.N.O.O=CO,222.29,0.52,223.13,6,0 +99,0,C.C.C.N.O=CO.O=CO,157.21,1.47,109.6,3,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_221707_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_221707_final.json new file mode 100644 index 0000000000000000000000000000000000000000..f8e133463acd5f4dfb8ddfff571e9cda7bf24e44 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_221707_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCOCCOCCCCOCCOCCOC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCN(CC)C(C)OC(C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 87.07, + "xlogp": 1.13, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CC(C)CN(CC(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 0.89, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCCC(CC(CO)OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O6", + "mw": 290.36, + "polararea": 104.06, + "xlogp": 1.9, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOCCOOCC(OCC)(C(C)OCC(=O)O)C(C)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O10", + "mw": 368.38, + "polararea": 129.98, + "xlogp": 1.32, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "C#CCCN(CCCN(C)c1cccc(CC(=O)O)c1)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H26N2O4", + "mw": 346.43, + "polararea": 81.08, + "xlogp": 1.94, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC(C(=O)O)N(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": -0.52, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CC(N)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO4", + "mw": 175.18, + "polararea": 100.62, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CCCCC(NC)=C(C(=O)O)C1CC(C)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO4", + "mw": 269.34, + "polararea": 86.63, + "xlogp": 2.24, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CC(CO)C(CCC(O)C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 115.06, + "xlogp": -0.07, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCOC(C)(C(C)=CN)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 109.85, + "xlogp": 0.43, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(OCCN1CCC1)=C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 96.3, + "xlogp": 0.13, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CCC(CC)(CCC(=O)O)C(C)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCOC(C)N(C)C(C(=O)O)C(C=N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 110.92, + "xlogp": 0.1, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "O=C(O)CCCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": 0.51, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCOC(COC)=C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 1.26, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CC(C)(CO)N(CCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 98.07, + "xlogp": 0.79, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "COC(COC(C)CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.38, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "COC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O7", + "mw": 290.31, + "polararea": 113.29, + "xlogp": 1.01, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O6", + "mw": 180.16, + "polararea": 104.06, + "xlogp": -0.83, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CC(=CC(=O)O)N(C=N)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12N2O4", + "mw": 200.19, + "polararea": 101.69, + "xlogp": 0.36, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "COCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22N2O5", + "mw": 286.33, + "polararea": 90.31, + "xlogp": 0.08, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(OCC(C)(C)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.37, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "COCC(=O)C1=C(NCCC(C(=O)O)C(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO7", + "mw": 287.27, + "polararea": 122.16, + "xlogp": -0.75, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCCC(=O)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.22, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "Cc1ccc(C(NC(=O)COCC=O)C(=O)O)n1CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O7", + "mw": 354.36, + "polararea": 134.93, + "xlogp": 0.51, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "COCCN(CCC(C)NCCOCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O6", + "mw": 306.36, + "polararea": 108.33, + "xlogp": -0.51, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CC(CC(=O)O)N(CC(=O)O)C(=O)CCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 115.14, + "xlogp": -0.85, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "C=C1NCCC(C(=O)O)=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H9NO4", + "mw": 183.16, + "polararea": 86.63, + "xlogp": -0.04, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCc1[nH]c(C)cc1OC(COCCOC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H27NO7", + "mw": 357.4, + "polararea": 118.08, + "xlogp": 2.0, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)N(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CNC(CC1CCC(NC(CO)C(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O5", + "mw": 288.34, + "polararea": 118.89, + "xlogp": -0.36, + "heavycnt": 20, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.84, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 13 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COCCOCCCCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O6", + "mw": 290.36, + "polararea": 93.06, + "xlogp": 2.17, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "O=C(O)CCCN1CCCCC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CCC.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "CCN(NC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 89.87, + "xlogp": 0.17, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "COCCC(OC(=C(N)COCCO)C(C)(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO8", + "mw": 335.35, + "polararea": 148.54, + "xlogp": -0.22, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "C#CCC(=CCCNCCOCCC(=O)O)N1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H28N2O5", + "mw": 352.43, + "polararea": 99.1, + "xlogp": 1.16, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CNCCC(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 1.33, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "N.O=C(O)C(CO)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 129.83, + "xlogp": -1.07, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CCCCCC(NC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 86.63, + "xlogp": 1.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "COC(C)OCCC(OC(=O)O)C1(C)CCC(C(=O)O)CO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O8", + "mw": 320.34, + "polararea": 111.52, + "xlogp": 1.72, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "NC(CCCC1(C(=O)O)CCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 100.62, + "xlogp": 0.82, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CN1N=NCC1(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7N3O4", + "mw": 173.13, + "polararea": 102.56, + "xlogp": -0.79, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(C)(C)OCCN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.34, + "polararea": 87.07, + "xlogp": 1.44, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(CCCC(C)=NN(CC)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O4", + "mw": 272.34, + "polararea": 90.2, + "xlogp": 2.05, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=C(O)CCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.11, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC(C)C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.74, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCCNC(C)=C(C)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 86.63, + "xlogp": 1.46, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)CCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.5, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCC(CCNC(C)=O)(CCC(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 112.93, + "xlogp": 1.22, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O6", + "mw": 162.1, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NCCOC(=O)CCN(CCCCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O6", + "mw": 332.4, + "polararea": 130.16, + "xlogp": 0.69, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)CCC(=CCOc1ccccc1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H14O5", + "mw": 250.25, + "polararea": 83.83, + "xlogp": 1.94, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCCC(=O)NCC1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CN(CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CC(OCCCCC(O)CCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 104.06, + "xlogp": 2.43, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCN(C(=O)NC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12N2O5", + "mw": 204.18, + "polararea": 106.94, + "xlogp": -0.81, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCCN(CCCC(=O)O)CCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCN(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 2.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(C)(C)NC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 1.47, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)OCCOCCOC1CC(C(=O)O)OCCON1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO9", + "mw": 309.27, + "polararea": 132.78, + "xlogp": -0.56, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 8 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CC(C)(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "O=C(O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "O=C(O)NCCCCCNCCCCCCNNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28N4O4", + "mw": 304.39, + "polararea": 122.72, + "xlogp": 1.35, + "heavycnt": 21, + "hbonddonor": 6, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "Cc1nc(C)n(C)c1C(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H14N2O5", + "mw": 266.25, + "polararea": 109.49, + "xlogp": 0.71, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCC1(CCCO)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 94.83, + "xlogp": 1.1, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CC(=O)NC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 1.0, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "C=C(C(=O)O)c1occc1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H8O5", + "mw": 196.16, + "polararea": 87.74, + "xlogp": 1.0, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.N=O.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO5", + "mw": 165.15, + "polararea": 115.52, + "xlogp": 0.9, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCNCC(C)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_221707_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_221707_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..5b0e491f28ad8f3b6211054e2b9b3234730c9a3a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_221707_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCOCCOCCCCOCCOCCOC(C)(C(=O)O)C(=O)O,366.41,0.8,120.75,2,18 +2,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +3,1,CCN(CC)C(C)OC(C)=C(C(=O)O)C(=O)O,245.27,1.13,87.07,2,7 +4,1,CC(C)CN(CC(=O)O)C(C)(C)C(=O)O,217.26,0.89,77.84,2,6 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCCCCCC(CC(CO)OCCC(=O)O)C(=O)O,290.36,1.9,104.06,3,13 +7,1,CCC(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +8,1,CCOCCOOCC(OCC)(C(C)OCC(=O)O)C(C)OC(=O)O,368.38,1.32,129.98,2,15 +9,1,CCCCN(CC(=O)O)CC(=O)O,189.21,0.26,77.84,2,7 +10,1,C#CCCN(CCCN(C)c1cccc(CC(=O)O)c1)CCC(=O)O,346.43,1.94,81.08,2,12 +11,1,CC(C(=O)O)N(C)CC(=O)O,161.16,-0.52,77.84,2,4 +12,0,,0.0,0.0,0.0,0,0 +13,1,CC(N)CCC(C(=O)O)C(=O)O,175.18,-0.1,100.62,3,5 +14,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +15,1,CCCCC(NC)=C(C(=O)O)C1CC(C)(C(=O)O)C1,269.34,2.24,86.63,3,7 +16,1,CC(CO)C(CCC(O)C(=O)O)CC(=O)O,234.25,-0.07,115.06,4,8 +17,1,CCOC(C)(C(C)=CN)C(C(=O)O)C(=O)O,231.25,0.43,109.85,3,6 +18,1,CC(OCCN1CCC1)=C(OCC(=O)O)C(=O)O,259.26,0.13,96.3,2,8 +19,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +20,1,CCC(CC)(CCC(=O)O)C(C)OCC(=O)O,246.3,2.15,83.83,2,9 +21,1,CCOC(C)N(C)C(C(=O)O)C(C=N)C(=O)O,246.26,0.1,110.92,3,8 +22,0,O=C(O)CCCCNC(=O)O,161.16,0.51,86.63,3,5 +23,1,CCOC(COC)=C(CCCC(=O)O)C(=O)O,246.26,1.26,93.06,2,9 +24,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +25,0,,0.0,0.0,0.0,0,0 +26,1,CC(C)(CO)N(CCCCC(=O)O)CCC(=O)O,261.32,0.79,98.07,3,10 +27,1,COC(COC(C)CC(C)(C)CC(=O)O)C(=O)O,262.3,1.38,93.06,2,9 +28,1,COC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO,290.31,1.01,113.29,3,10 +29,1,CCCCCCC(C(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +30,0,CC(=O)O.O=C(O)COCCO,180.16,-0.83,104.06,3,4 +31,1,CC(=CC(=O)O)N(C=N)C(C)C(=O)O,200.19,0.36,101.69,3,5 +32,0,CC(=O)O.CCCC(=O)O,148.16,0.96,74.6,2,2 +33,1,CCC(C(=O)O)C(C)(N)CC(=O)O,189.21,0.29,100.62,3,5 +34,1,COCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1,286.33,0.08,90.31,2,7 +35,1,CC(OCC(C)(C)CCC(=O)O)C(=O)O,218.25,1.37,83.83,2,7 +36,1,COCC(=O)C1=C(NCCC(C(=O)O)C(=O)O)COC1,287.27,-0.75,122.16,3,9 +37,1,CCCCC(=O)NC(CC(=O)O)C(=O)O,217.22,0.22,103.7,3,7 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,1,Cc1ccc(C(NC(=O)COCC=O)C(=O)O)n1CCCCC(=O)O,354.36,0.51,134.93,3,12 +40,1,COCCN(CCC(C)NCCOCC(=O)O)CC(=O)O,306.36,-0.51,108.33,3,14 +41,1,CC(CC(=O)O)N(CC(=O)O)C(=O)CCO,233.22,-0.85,115.14,3,7 +42,1,C=C1NCCC(C(=O)O)=C1C(=O)O,183.16,-0.04,86.63,3,2 +43,1,CCCc1[nH]c(C)cc1OC(COCCOC(C)CC(=O)O)C(=O)O,357.4,2.0,118.08,3,13 +44,1,CC(C)C(C(=O)O)N(C)CC(=O)O,189.21,0.11,77.84,2,5 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CNC(CC1CCC(NC(CO)C(=O)O)CC1)C(=O)O,288.34,-0.36,118.89,5,8 +47,1,O=C(O)CCCCCCCCCCCCC(=O)O,258.36,3.84,74.6,2,13 +48,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +49,1,COCCOCCCCCCCC(CC(=O)O)C(=O)O,290.36,2.17,93.06,2,14 +50,0,C.O=C(O)CCCC(=O)O,148.16,0.96,74.6,2,4 +51,1,O=C(O)CCCN1CCCCC(C(=O)O)C1,229.28,1.04,77.84,2,5 +52,1,CC(CCCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +53,0,C.CCC.O=C(O)CCC(=O)O,178.23,1.99,74.6,2,3 +54,0,CCC(=O)O.CCCC(=O)O,162.18,1.35,74.6,2,3 +55,0,CCN(NC(=O)O)C(=O)O,148.12,0.17,89.87,3,1 +56,1,COCCC(OC(=C(N)COCCO)C(C)(C)C(=O)O)C(=O)O,335.35,-0.22,148.54,4,12 +57,1,C#CCC(=CCCNCCOCCC(=O)O)N1CCC(C(=O)O)CC1,352.43,1.16,99.1,3,12 +58,1,CNCCC(CCCC(=O)O)CCC(=O)O,231.29,1.33,86.63,3,10 +59,0,N.O=C(O)C(CO)C(=O)O,151.12,-1.07,129.83,4,3 +60,1,CCCCCC(NC(C)C(=O)O)C(=O)O,217.26,1.08,86.63,3,8 +61,1,COC(C)OCCC(OC(=O)O)C1(C)CCC(C(=O)O)CO1,320.34,1.72,111.52,2,8 +62,1,NC(CCCC1(C(=O)O)CCC1)C(=O)O,215.25,0.82,100.62,3,6 +63,1,CN1N=NCC1(C(=O)O)C(=O)O,173.13,-0.79,102.56,2,2 +64,1,CC(C)(C)OCCN(CCCC(=O)O)CCC(=O)O,275.34,1.44,87.07,2,10 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(CCCC(C)=NN(CC)CC(=O)O)C(=O)O,272.34,2.05,90.2,2,10 +67,1,O=C(O)CCC(=O)CC(=O)O,160.12,-0.11,91.67,2,5 +68,1,CC(C)C(=CC(=O)O)C(=O)O,158.15,0.74,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,CCCNC(C)=C(C)CC(C(=O)O)C(=O)O,229.28,1.46,86.63,3,7 +71,1,O=C(O)CCC(=O)C(=O)O,146.1,-0.5,91.67,2,4 +72,1,CCC(CCNC(C)=O)(CCC(=O)O)OC(=O)O,261.27,1.22,112.93,3,8 +73,1,O=C(O)CC(C(=O)O)C(=O)O,162.1,-0.75,111.9,3,4 +74,1,NCCOC(=O)CCN(CCCCCCC(=O)O)CCC(=O)O,332.4,0.69,130.16,3,15 +75,1,O=C(O)CCC(=CCOc1ccccc1)C(=O)O,250.25,1.94,83.83,2,7 +76,1,O=C(O)CCCCCC(=O)NCC1CC(C(=O)O)C1,271.31,1.25,103.7,3,9 +77,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +78,1,CN(CCCCCC(=O)O)CC(=O)O,203.24,0.65,77.84,2,8 +79,0,C.O=C(O)CCCC(=O)O,148.16,0.96,74.6,2,4 +80,1,CC(OCCCCC(O)CCCCCCC(=O)O)C(=O)O,304.38,2.43,104.06,3,14 +81,1,CCN(C(=O)NC)C(C(=O)O)C(=O)O,204.18,-0.81,106.94,3,4 +82,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +83,1,CCCCN(CCCC(=O)O)CCC(=O)C(=O)O,259.3,1.0,94.91,2,11 +84,1,CCCN(CCCCCCCC(=O)O)CC(=O)O,259.35,2.21,77.84,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CC(C)(C)NC(CCCCC(=O)O)C(=O)O,231.29,1.47,86.63,3,7 +87,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +88,1,O=C(O)OCCOCCOC1CC(C(=O)O)OCCON1,309.27,-0.56,132.78,3,8 +89,1,CC(C)(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,2 +90,1,O=C(O)CC1CCC(C(=O)O)CC1,186.21,1.35,74.6,2,3 +91,0,O=C(O)NCCCCCNCCCCCCNNC(=O)O,304.39,1.35,122.72,6,14 +92,1,Cc1nc(C)n(C)c1C(=O)C=C(CC(=O)O)C(=O)O,266.25,0.71,109.49,2,5 +93,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +94,1,O=C(O)C(CCC1(CCCO)CC1)C(=O)O,230.26,1.1,94.83,3,8 +95,1,CC(=O)NC(CCCC(=O)O)CCCC(=O)O,245.27,1.0,103.7,3,9 +96,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,C=C(C(=O)O)c1occc1CC(=O)O,196.16,1.0,87.74,2,4 +98,0,C.N=O.O=C(O)CCC(=O)O,165.15,0.9,115.52,3,3 +99,1,CCNCC(C)CC(C(=O)O)C(=O)O,203.24,0.41,86.63,3,7 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222451_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222451_final.json new file mode 100644 index 0000000000000000000000000000000000000000..c110fc575bcf685a87b607a0b4337b9cc771d4db --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222451_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC.CCCC.COO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O2", + "mw": 152.28, + "polararea": 29.46, + "xlogp": 3.57, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "COCCOCCOCCOCCNC(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25NO5", + "mw": 251.32, + "polararea": 69.18, + "xlogp": -0.39, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CCCCC.CCO.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H27NO", + "mw": 165.32, + "polararea": 46.25, + "xlogp": 2.41, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCCCCCOCCOCCOC.COCCOCCOC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H42O7", + "mw": 370.53, + "polararea": 86.88, + "xlogp": 2.11, + "heavycnt": 25, + "hbonddonor": 0, + "hbondacc": 6, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C=C.CC1CC1C=O.CO.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO2", + "mw": 177.29, + "polararea": 72.3, + "xlogp": 2.05, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CNC1C(C)C1CCOC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO", + "mw": 143.23, + "polararea": 21.26, + "xlogp": 0.88, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCCCCCCCC(=O)C(=O)NCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO2", + "mw": 229.36, + "polararea": 46.17, + "xlogp": 3.08, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.CC12CC13CCC(=O)N23", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C8H13NO", + "mw": 139.2, + "polararea": 20.08, + "xlogp": 1.16, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C=CC.CCCCN1CCCCO1.CNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H34N2O", + "mw": 246.44, + "polararea": 24.5, + "xlogp": 3.48, + "heavycnt": 17, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.C.CCCCOC.CN.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28N2O", + "mw": 168.32, + "polararea": 70.25, + "xlogp": 2.44, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.COCCO.COCCOC(CCCOCCOCCO)COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H40O8", + "mw": 372.5, + "polararea": 95.84, + "xlogp": 0.73, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "O=C1COC2OOCCOC2CCCOCCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 75.25, + "xlogp": -0.4, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 6, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C=CC=C(N=C)NCC.CCCNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23N3", + "mw": 197.33, + "polararea": 36.42, + "xlogp": 1.94, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.C.CC(C)C(N)CCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2", + "mw": 148.29, + "polararea": 52.04, + "xlogp": 1.59, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CC.CCOC12CCC(C1)C(C)C2", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O", + "mw": 184.32, + "polararea": 9.23, + "xlogp": 3.63, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "C=C.CNO.O=CC1CCCC(=O)NC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O3", + "mw": 216.28, + "polararea": 78.43, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.CCCCCOO.CCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO3", + "mw": 183.29, + "polararea": 86.98, + "xlogp": 1.44, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "C#CC.CCNCC(=O)NCCN1CC2C(CC)C2(C)C1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31N3O", + "mw": 293.46, + "polararea": 44.37, + "xlogp": 1.33, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CCCCC1(C)CC1CN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO", + "mw": 159.27, + "polararea": 57.52, + "xlogp": 1.34, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "CCCCOCCCCCC(O)(CC)C(C)CC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H34O2", + "mw": 258.45, + "polararea": 29.46, + "xlogp": 4.55, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NNCCCCNN=S", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N4S", + "mw": 164.28, + "polararea": 62.44, + "xlogp": 0.1, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC=CC=C(C)C(=O)C1CCCCOC1.CCCCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO2", + "mw": 281.44, + "polararea": 52.32, + "xlogp": 3.64, + "heavycnt": 20, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C.C.C.C.C.CN=CNN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C7H27N3", + "mw": 153.31, + "polararea": 50.41, + "xlogp": 2.29, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.C.C.CC.CCC(=O)NCCCN.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H36N2O2", + "mw": 240.43, + "polararea": 75.35, + "xlogp": 2.4, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C.C.CCC.CCO.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H31NO2", + "mw": 173.34, + "polararea": 86.73, + "xlogp": 2.66, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CCC.CCO.CCO.O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28O4", + "mw": 188.31, + "polararea": 103.46, + "xlogp": 0.4, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.C=NC.C=O.CNCCN1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H28N4O", + "mw": 232.37, + "polararea": 56.73, + "xlogp": -0.12, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C.C.C.C.C=C1CN1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H27N", + "mw": 149.32, + "polararea": 3.01, + "xlogp": 3.63, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C.CCCCCCC1CCCC(CC)=C1NC.O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H37NO2", + "mw": 275.48, + "polararea": 75.03, + "xlogp": 3.63, + "heavycnt": 19, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 7 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.C.C.CC=C(C)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H32", + "mw": 164.38, + "polararea": 0.0, + "xlogp": 5.54, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.C.CCC.CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H28", + "mw": 148.33, + "polararea": 0.0, + "xlogp": 4.74, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "C.C.CCC.COCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O2", + "mw": 152.28, + "polararea": 29.46, + "xlogp": 2.31, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CC(C)N.COC1C=C1C.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO2", + "mw": 161.24, + "polararea": 66.75, + "xlogp": 0.49, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.C.CC(=O)C=O.CCc1cccc(C)c1.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO2", + "mw": 255.4, + "polararea": 60.16, + "xlogp": 3.18, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "C.C.C.CCCC(=O)NC.CCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H32N2O2", + "mw": 212.38, + "polararea": 86.62, + "xlogp": 1.58, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C.NCCNC(=O)CCCC=O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N2O3", + "mw": 208.3, + "polararea": 103.69, + "xlogp": -0.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.C.CC(N)=C(N)O.CCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O2", + "mw": 166.27, + "polararea": 92.5, + "xlogp": 0.92, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.C.CC=O.CCNOC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO3", + "mw": 169.26, + "polararea": 69.83, + "xlogp": 0.81, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.C=CN(C)CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21N", + "mw": 143.27, + "polararea": 3.24, + "xlogp": 2.74, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.CC(O)CC(O)C(N)=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO3", + "mw": 165.23, + "polararea": 83.55, + "xlogp": -0.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222451_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222451_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..34dd204bb87ebdb9c30dd505ccfcd828707be43c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222451_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,C.CC.CCCC.COO,152.28,3.57,29.46,1,1 +3,0,COCCOCCOCCOCCNC(C)O,251.32,-0.39,69.18,2,13 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,C.CCCCC.CCO.CN,165.32,2.41,46.25,2,2 +8,0,CCCCCCCOCCOCCOC.COCCOCCOC.O,370.53,2.11,86.88,0,18 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,C.C=C.CC1CC1C=O.CO.N,177.29,2.05,72.3,2,1 +14,0,CNC1C(C)C1CCOC,143.23,0.88,21.26,1,4 +15,0,,0.0,0.0,0.0,0,0 +16,0,,0.0,0.0,0.0,0,0 +17,0,C.CCCCCCCCC(=O)C(=O)NCC,229.36,3.08,46.17,1,9 +18,0,,0.0,0.0,0.0,0,0 +19,0,C.CC12CC13CCC(=O)N23,139.2,1.16,20.08,0,0 +20,0,C.C=CC.CCCCN1CCCCO1.CNC,246.44,3.48,24.5,1,3 +21,0,,0.0,0.0,0.0,0,0 +22,0,C.C.CCCCOC.CN.N,168.32,2.44,70.25,2,3 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,C.COCCO.COCCOC(CCCOCCOCCO)COC,372.5,0.73,95.84,2,17 +26,0,O=C1COC2OOCCOC2CCCOCCN1,261.27,-0.4,75.25,1,0 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,,0.0,0.0,0.0,0,0 +31,0,C=CC=C(N=C)NCC.CCCNC,197.33,1.94,36.42,2,6 +32,0,C.C.CC(C)C(N)CCN,148.29,1.59,52.04,2,3 +33,0,CC.CCOC12CCC(C1)C(C)C2,184.32,3.63,9.23,0,2 +34,0,,0.0,0.0,0.0,0,0 +35,0,C=C.CNO.O=CC1CCCC(=O)NC1,216.28,0.5,78.43,3,1 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,C.CCCCCOO.CCN.O,183.29,1.44,86.98,2,4 +39,0,,0.0,0.0,0.0,0,0 +40,0,C#CC.CCNCC(=O)NCCN1CC2C(CC)C2(C)C1,293.46,1.33,44.37,2,7 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,CCCCC1(C)CC1CN.O,159.27,1.34,57.52,1,4 +46,0,,0.0,0.0,0.0,0,0 +47,0,CCCCOCCCCCC(O)(CC)C(C)CC,258.45,4.55,29.46,1,12 +48,0,C.NNCCCCNN=S,164.28,0.1,62.44,3,6 +49,0,CC=CC=C(C)C(=O)C1CCCCOC1.CCCCN,281.44,3.64,52.32,1,5 +50,0,C.C.C.C.C.CN=CNN,153.31,2.29,50.41,2,1 +51,0,C.C.C.CC.CCC(=O)NCCCN.CO,240.43,2.4,75.35,3,4 +52,0,C.C.C.CCC.CCO.N.O,173.34,2.66,86.73,2,0 +53,0,C.CCC.CCO.CCO.O.O,188.31,0.4,103.46,2,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,C.C=NC.C=O.CNCCN1CCNCC1,232.37,-0.12,56.73,2,3 +59,0,C.C.C.C.C.C=C1CN1C,149.32,3.63,3.01,0,0 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,,0.0,0.0,0.0,0,0 +64,0,C.CCCCCCC1CCCC(CC)=C1NC.O.O,275.48,3.63,75.03,1,7 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,C.C.C.C.C.CC=C(C)CC,164.38,5.54,0.0,0,1 +68,0,,0.0,0.0,0.0,0,0 +69,0,C.C.CCC.CCC(C)C,148.33,4.74,0.0,0,1 +70,0,,0.0,0.0,0.0,0,0 +71,0,C.C.CCC.COCCO,152.28,2.31,29.46,1,2 +72,0,,0.0,0.0,0.0,0,0 +73,0,CC(C)N.COC1C=C1C.O,161.24,0.49,66.75,1,1 +74,0,,0.0,0.0,0.0,0,0 +75,0,C.C.CC(=O)C=O.CCc1cccc(C)c1.CN,255.4,3.18,60.16,1,2 +76,0,,0.0,0.0,0.0,0,0 +77,0,,0.0,0.0,0.0,0,0 +78,0,C.C.C.CCCC(=O)NC.CCN.O,212.38,1.58,86.62,2,2 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.C.NCCNC(=O)CCCC=O.O,208.3,-0.12,103.69,2,6 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,C.C.CC(N)=C(N)O.CCO,166.27,0.92,92.5,4,0 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,C.C.CC=O.CCNOC.O,169.26,0.81,69.83,1,2 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,C.C=CN(C)CCC(C)C,143.27,2.74,3.24,0,4 +97,0,,0.0,0.0,0.0,0,0 +98,0,C.C.CC(O)CC(O)C(N)=O,165.23,-0.12,83.55,3,3 +99,0,,0.0,0.0,0.0,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222456_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222456_final.json new file mode 100644 index 0000000000000000000000000000000000000000..95e415c74026ea65068314d7e11460d113246cb6 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222456_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "O=C(O)C1=CC23C=CC14NC2CCC43C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C12H11NO4", + "mw": 233.22, + "polararea": 86.63, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CC1=C(C(=O)O)C2(OC(=O)O)OC2=C1C(O)C(CS(=O)(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H12O12S", + "mw": 380.28, + "polararea": 208.26, + "xlogp": -0.97, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 8, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "O=C(O)CCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.5, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCCC(=C(N)C(=O)O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 137.92, + "xlogp": -0.13, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCOC(=O)C(O)(CC(OCC)C(=CC(=O)O)OCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O10", + "mw": 364.35, + "polararea": 148.82, + "xlogp": -0.21, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 13 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "O=C(O)CCC(=O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H6O6", + "mw": 174.11, + "polararea": 108.74, + "xlogp": -0.93, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CC(Cc1cc(CNC(=O)CSCC(=O)O)ccc1C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H19NO7S", + "mw": 369.39, + "polararea": 141.0, + "xlogp": 1.08, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CC1(C)C(C(=O)O)C(C(=O)O)NC(=O)C2CC3C4(C2)C1C1=S2C=C1C324", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H19NO5S", + "mw": 361.42, + "polararea": 103.7, + "xlogp": 1.04, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCNC(C)(CCCC(C)CNC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O5", + "mw": 288.34, + "polararea": 115.73, + "xlogp": 0.45, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)c1ccc(-c2c(C(=O)O)ncc3cc(O)c(O)cc23)cc1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H11NO7", + "mw": 341.28, + "polararea": 148.18, + "xlogp": 2.42, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "O=C(O)CCCC(NCc1cccc(Cc2ccccc2)c1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H23NO4", + "mw": 341.41, + "polararea": 86.63, + "xlogp": 3.08, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "COCCNC(=O)C1=CC(S(=O)(=O)O)=CCC(CC(=O)O)=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO9S", + "mw": 375.36, + "polararea": 167.3, + "xlogp": -0.29, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC1=C(C)C2C3C4C(C(=O)O)=C(C(=O)O)OC56C2C1=CC31CC15C46O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H16O6", + "mw": 340.33, + "polararea": 104.06, + "xlogp": 1.08, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CCN(C)C(O)(O)C(Cc1ccc(OC)c(OC(=O)O)c1)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O8", + "mw": 358.35, + "polararea": 148.79, + "xlogp": 0.52, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "O=C(O)c1cc(O)ccc1Nc1ccc(C(=O)O)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H11NO7", + "mw": 317.25, + "polararea": 144.16, + "xlogp": 2.23, + "heavycnt": 23, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCCCCCC(O)C(CC=CCCCCC(=O)O)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H31NO6", + "mw": 357.45, + "polararea": 123.93, + "xlogp": 2.48, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CC(Oc1cccc(C(=O)O)c1CCC(O)c1ccccc1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H20O6", + "mw": 344.36, + "polararea": 104.06, + "xlogp": 2.9, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COc1ccc(C(=O)O)c(C2=C(C3=CC(O)=C3C(=O)O)O2)c1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H10O8", + "mw": 318.24, + "polararea": 136.82, + "xlogp": 1.63, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "O=C(O)Cc1oc2nc1C#CC1(C(=O)O)CCC1=CC=CC=COC2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H15NO6", + "mw": 341.32, + "polararea": 109.86, + "xlogp": 2.04, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCCCCC(C)(NC(=O)C(CC)NC(=O)CC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29N3O6", + "mw": 359.42, + "polararea": 158.82, + "xlogp": 0.22, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "CC(C(=O)O)C12C=CC(=O)CC(C(=O)O)(C=C1)C=C2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H14O5", + "mw": 262.26, + "polararea": 91.67, + "xlogp": 1.42, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC1=CN(CC(=O)O)C(C(=O)O)C(C)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13NO4", + "mw": 211.22, + "polararea": 77.84, + "xlogp": 0.69, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "C=CC(=O)OCCC(CN(CCO)c1cccc(C(=O)O)c1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H21NO7", + "mw": 351.36, + "polararea": 124.37, + "xlogp": 1.0, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CCCN(C)C(=O)C(NC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 106.94, + "xlogp": 0.21, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "O=C(O)NC(CCc1ccccc1)C1=CC2(C=CC=C1)CC2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H21NO4", + "mw": 339.39, + "polararea": 86.63, + "xlogp": 3.4, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "NC(CNCC(=O)O)=C1CCC(CO)N(CO)C1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23N3O6", + "mw": 317.34, + "polararea": 156.35, + "xlogp": -1.88, + "heavycnt": 22, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCCN(C)C(C)CC(=O)NC(CCC(=O)O)CCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32N2O6", + "mw": 360.45, + "polararea": 127.17, + "xlogp": 1.07, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(C)C(=O)N(CCCO)CCCC(=O)C(CC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O7", + "mw": 360.41, + "polararea": 158.23, + "xlogp": -0.29, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC1=C(OC(=O)O)CCCC(C(=O)O)N=C(N)N=C1NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H16N4O8", + "mw": 356.29, + "polararea": 200.97, + "xlogp": -0.49, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 8, + "rotbonds": 2 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "Cc1ccc(-c2cc(C(=O)O)ccc2OCCCC(=O)O)c(C#N)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H17NO5", + "mw": 339.35, + "polararea": 107.62, + "xlogp": 3.48, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(=O)OC(O)(CO)CCCNC(C(=O)O)C(C)CCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 170.46, + "xlogp": -0.88, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 8, + "rotbonds": 13 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=Cc1ccc2cccc(Cc3cccc(C(=O)O)c3C(=O)O)c2c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H14O5", + "mw": 334.33, + "polararea": 91.67, + "xlogp": 3.64, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)C(F)(F)C(F)(F)F.O=C(O)OCCC(F)(F)F", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12F8O8", + "mw": 400.17, + "polararea": 152.63, + "xlogp": 2.17, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CNCCC(=Cc1ccc(NCC(=O)O)cc1O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H18N2O7", + "mw": 338.32, + "polararea": 156.19, + "xlogp": 0.42, + "heavycnt": 24, + "hbonddonor": 6, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "Cc1c2cc3oc(C(=O)O)c3c(CC(=O)O)c2cc2n1C(=O)OCC2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H13NO7", + "mw": 343.29, + "polararea": 118.97, + "xlogp": 2.56, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "C=CCc1c(C(=O)O)c(OC)c2c3c1C1=CC3(C=C1C(=O)O)CO2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H14O6", + "mw": 326.3, + "polararea": 93.06, + "xlogp": 2.17, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "O=C(O)C1=C2NC34C5=C2C2(O1)C(=O)NC(C(=O)O)C1C6=CC1(C5=C63)N42", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H7N3O6", + "mw": 337.25, + "polararea": 128.2, + "xlogp": -1.86, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 2 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "O=CC(=O)OC(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O7", + "mw": 232.19, + "polararea": 117.97, + "xlogp": -0.17, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=C(O)CNS(=O)(=O)c1cccc(N(CC(=O)O)c2ccccc2)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H16N2O6S", + "mw": 364.38, + "polararea": 124.01, + "xlogp": 1.27, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CC(=O)NN=C(CCCC(=O)O)c1ccc(C(F)(F)F)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H15F3N2O5", + "mw": 360.29, + "polararea": 116.06, + "xlogp": 2.5, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "O=C(O)CNC(=O)c1cc(-c2ccccc2C(=O)O)c(C(=O)O)s1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H11NO7S", + "mw": 349.32, + "polararea": 141.0, + "xlogp": 1.63, + "heavycnt": 24, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "Cc1cccc(C(=O)O)c1-c1cc2c[nH]c(C(=O)O)cc(O)c3c1c23", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H13NO5", + "mw": 335.32, + "polararea": 110.62, + "xlogp": 3.84, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "O=C(O)NCCC1Nc2cc(C(=O)O)cc(n2)[N+]1([O-])O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C10H12N4O6", + "mw": 284.23, + "polararea": 154.84, + "xlogp": 0.38, + "heavycnt": 20, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "O=C1OC(C(=O)O)C(C(=O)O)CC23OC=CC=I24C(C2CC2)=CC1=C34", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H15IO7", + "mw": 458.2, + "polararea": 110.13, + "xlogp": 1.75, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "COCC(C(=O)O)=C(N)C(C)(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 130.08, + "xlogp": -1.23, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "O=C(O)CCCCCC(=O)NCC(=O)c1ccc(C(=O)C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H19NO7", + "mw": 349.34, + "polararea": 137.84, + "xlogp": 1.29, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)(CC(=O)O)OC1CC(O)C(O)C(O)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O10", + "mw": 364.35, + "polararea": 181.82, + "xlogp": -0.95, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "COCCCN(CC1(CC(=O)O)CC1)c1ccccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H23NO5", + "mw": 321.37, + "polararea": 87.07, + "xlogp": 2.48, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CC(C)C(C(=O)CCCC(=O)NCCC(=O)O)C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H23NO7", + "mw": 329.35, + "polararea": 137.84, + "xlogp": 0.63, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "O=C(O)COc1cc2c3cc1=CC1(C(=O)O)C=2C(=C3)c2cccc1c2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C20H12O5", + "mw": 332.31, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "O=C(O)CC(OC(=O)O)C(=O)NC(CCCC(=O)OC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H15NO12", + "mw": 365.25, + "polararea": 213.83, + "xlogp": -0.51, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 8, + "rotbonds": 10 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCCNc1c(CC(O)CC(=O)O)ccc(C)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H21NO5", + "mw": 295.34, + "polararea": 106.86, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=C1c2ccc(F)c(c2)[N+]([O-])(O)c2cc1ccc2C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H10FNO7", + "mw": 347.25, + "polararea": 134.96, + "xlogp": 2.15, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CC(C)(C(=O)O)C(=O)N(CCCCC(=O)COC(=O)CN)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 164.3, + "xlogp": -0.75, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "O=C(NC(C(=O)O)c1sccc1C(=O)O)c1ccc2ccccc2c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H13NO5S", + "mw": 355.37, + "polararea": 103.7, + "xlogp": 3.16, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "Cc1cc(CCCCCC(CCCC(=O)O)C(=O)O)c2c(c1)CCC2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C21H30O4", + "mw": 346.47, + "polararea": 74.6, + "xlogp": 4.54, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(=O)OCCCN(CC(=O)O)CC(C)(NC(=O)C(C)C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O7", + "mw": 346.38, + "polararea": 133.24, + "xlogp": -0.06, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "O=C(O)Oc1ccc2cc1C=CC=C(C(=O)O)C=CNC(=O)C(=O)N2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H12N2O7", + "mw": 344.28, + "polararea": 142.03, + "xlogp": 1.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(C)C1=CC=C(N(CC(=O)O)C(=O)O)CC(C(=O)O)NC=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H20N2O6", + "mw": 324.33, + "polararea": 127.17, + "xlogp": 1.48, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "Cn1c(C(=O)O)cc(CCC(=O)O)c1SCc1cccc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H17NO6S", + "mw": 363.39, + "polararea": 116.83, + "xlogp": 2.73, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "COC(=O)c1ccc(OCCCCCC(=O)O)cc1CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H20O8", + "mw": 352.34, + "polararea": 127.2, + "xlogp": 1.69, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CN1CCc2cc(-c3ccc(C(=O)O)c(CO)c3)c(C(=O)O)cc2C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H19NO5", + "mw": 341.36, + "polararea": 98.07, + "xlogp": 2.23, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "O=C(O)CCNC(=O)c1ccc(F)cc1-c1cccc(CC(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H16FNO5", + "mw": 345.33, + "polararea": 103.7, + "xlogp": 2.32, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "N#SCN1CCN(c2ccc(C(=O)O)cc2C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H15N3O4S", + "mw": 309.35, + "polararea": 104.87, + "xlogp": 1.38, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CC(CCCC1CCC2=C3OC(C)(C=C2)C31C#N)(OC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H21NO6", + "mw": 347.37, + "polararea": 116.85, + "xlogp": 3.23, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CC(Nc1ccc(C(=O)O)cc1)=C(C(=O)O)N(CC(=O)O)C(=O)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H16N2O8", + "mw": 352.3, + "polararea": 164.47, + "xlogp": 0.02, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=C(O)CCC(CC(=O)CCC1=C=C(CC(S)C(=O)O)N=C1)C(O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H21NO7S", + "mw": 371.41, + "polararea": 144.49, + "xlogp": 0.78, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "O=C(O)COc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H15NO7", + "mw": 345.31, + "polararea": 122.16, + "xlogp": 1.87, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "COc1c(N2C=CC3(C(=O)O)C=C23)c2c(n1C(=O)NCCC(=O)O)O2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H13N3O7", + "mw": 347.28, + "polararea": 133.63, + "xlogp": 0.94, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "O=C(O)CC12C=CC(OC(F)(F)F)=CC1(C(=O)O)c1cccc2n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H10F3NO5", + "mw": 341.24, + "polararea": 96.72, + "xlogp": 2.12, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "CNC(CC(CCC1CC(C(=O)O)=C(CO)C[SH]1O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H26N2O7S", + "mw": 378.45, + "polararea": 170.18, + "xlogp": -0.45, + "heavycnt": 25, + "hbonddonor": 7, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCc1cc(C(=O)O)c2c(c1)c(C(C)=O)cn2C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H13NO6", + "mw": 303.27, + "polararea": 113.67, + "xlogp": 1.83, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(CC(=O)O)C(C=O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "CN(C(C=O)CNc1ccc(CC(=O)O)cc1OC(=O)O)S(C)(=O)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H18N2O8S", + "mw": 374.37, + "polararea": 150.31, + "xlogp": 0.24, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCC(=CCCCCCC(O)(O)C(=O)C(=O)O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H30O7", + "mw": 358.43, + "polararea": 132.13, + "xlogp": 2.64, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "CC=CS(C)=CNc1ccc(C(=O)O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H15NO4S", + "mw": 281.33, + "polararea": 86.63, + "xlogp": 2.69, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CC(=CCCC1CCC(C(=O)O)CC1)CCC(O)CC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H30O6", + "mw": 354.44, + "polararea": 111.9, + "xlogp": 3.18, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "Cc1ccc(C)c(NC(C)C(=O)N2CCC(C(=O)O)CC2C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H24N2O5", + "mw": 348.4, + "polararea": 106.94, + "xlogp": 1.88, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "Cc1nc(-c2cc(CC(=O)O)ccc2OCCC(=O)O)cs1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H15NO5S", + "mw": 321.35, + "polararea": 96.72, + "xlogp": 2.6, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "O=C(O)OC1CC2OC13C2OC1=NC=NC2=NC=NC21C3OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H10N4O8", + "mw": 350.24, + "polararea": 160.96, + "xlogp": -0.33, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 10, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222456_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222456_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..8ffff7c5abfa80c16322db82778498525cc6dfe2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222456_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,O=C(O)C1=CC23C=CC14NC2CCC43C(=O)O,233.22,0.14,86.63,3,2 +1,0,CC1=C(C(=O)O)C2(OC(=O)O)OC2=C1C(O)C(CS(=O)(=O)O)C(=O)O,380.28,-0.97,208.26,5,7 +2,1,O=C(O)CCC(=O)C(=O)O,146.1,-0.5,91.67,2,4 +3,1,CCCC(=C(N)C(=O)O)C(C(=O)O)C(=O)O,231.2,-0.13,137.92,4,6 +4,0,,0.0,0.0,0.0,0,0 +5,1,CCOC(=O)C(O)(CC(OCC)C(=CC(=O)O)OCCOC)C(=O)O,364.35,-0.21,148.82,3,13 +6,1,O=C(O)CCC(=O)C(=O)C(=O)O,174.11,-0.93,108.74,2,5 +7,1,CC(Cc1cc(CNC(=O)CSCC(=O)O)ccc1C(=O)O)C(=O)O,369.39,1.08,141.0,4,10 +8,0,CC1(C)C(C(=O)O)C(C(=O)O)NC(=O)C2CC3C4(C2)C1C1=S2C=C1C324,361.42,1.04,103.7,3,2 +9,1,CCNC(C)(CCCC(C)CNC(=O)C(=O)O)C(=O)O,288.34,0.45,115.73,4,9 +10,1,O=C(O)c1ccc(-c2c(C(=O)O)ncc3cc(O)c(O)cc23)cc1O,341.28,2.42,148.18,5,3 +11,1,O=C(O)CCCC(NCc1cccc(Cc2ccccc2)c1)C(=O)O,341.41,3.08,86.63,3,10 +12,0,,0.0,0.0,0.0,0,0 +13,1,COCCNC(=O)C1=CC(S(=O)(=O)O)=CCC(CC(=O)O)=C1C(=O)O,375.36,-0.29,167.3,4,8 +14,1,CC1=C(C)C2C3C4C(C(=O)O)=C(C(=O)O)OC56C2C1=CC31CC15C46O,340.33,1.08,104.06,3,2 +15,0,CCN(C)C(O)(O)C(Cc1ccc(OC)c(OC(=O)O)c1)NC(=O)O,358.35,0.52,148.79,5,8 +16,1,O=C(O)c1cc(O)ccc1Nc1ccc(C(=O)O)c(C(=O)O)c1,317.25,2.23,144.16,5,5 +17,1,CCCCCCC(O)C(CC=CCCCCC(=O)O)NC(=O)C(=O)O,357.45,2.48,123.93,4,14 +18,0,,0.0,0.0,0.0,0,0 +19,1,CC(Oc1cccc(C(=O)O)c1CCC(O)c1ccccc1)C(=O)O,344.36,2.9,104.06,3,8 +20,0,COc1ccc(C(=O)O)c(C2=C(C3=CC(O)=C3C(=O)O)O2)c1O,318.24,1.63,136.82,4,5 +21,0,O=C(O)Cc1oc2nc1C#CC1(C(=O)O)CCC1=CC=CC=COC2,341.32,2.04,109.86,2,3 +22,1,CCCCCC(C)(NC(=O)C(CC)NC(=O)CC(N)C(=O)O)C(=O)O,359.42,0.22,158.82,5,12 +23,0,CC(C(=O)O)C12C=CC(=O)CC(C(=O)O)(C=C1)C=C2,262.26,1.42,91.67,2,3 +24,1,CC1=CN(CC(=O)O)C(C(=O)O)C(C)=C1,211.22,0.69,77.84,2,3 +25,1,C=CC(=O)OCCC(CN(CCO)c1cccc(C(=O)O)c1)C(=O)O,351.36,1.0,124.37,3,11 +26,0,CCCN(C)C(=O)C(NC(=O)O)C(C)C(=O)O,246.26,0.21,106.94,3,6 +27,0,O=C(O)NC(CCc1ccccc1)C1=CC2(C=CC=C1)CC2C(=O)O,339.39,3.4,86.63,3,6 +28,1,NC(CNCC(=O)O)=C1CCC(CO)N(CO)C1CC(=O)O,317.34,-1.88,156.35,6,8 +29,1,CCCCN(C)C(C)CC(=O)NC(CCC(=O)O)CCC(O)C(=O)O,360.45,1.07,127.17,4,14 +30,1,CC(C)C(=O)N(CCCO)CCCC(=O)C(CC(N)C(=O)O)C(=O)O,360.41,-0.29,158.23,4,13 +31,0,,0.0,0.0,0.0,0,0 +32,0,,0.0,0.0,0.0,0,0 +33,1,CC1=C(OC(=O)O)CCCC(C(=O)O)N=C(N)N=C1NC(=O)C(=O)O,356.29,-0.49,200.97,5,2 +34,1,Cc1ccc(-c2cc(C(=O)O)ccc2OCCCC(=O)O)c(C#N)c1,339.35,3.48,107.62,2,7 +35,1,CC(=O)OC(O)(CO)CCCNC(C(=O)O)C(C)CCC(=O)C(=O)O,363.36,-0.88,170.46,5,13 +36,1,O=Cc1ccc2cccc(Cc3cccc(C(=O)O)c3C(=O)O)c2c1,334.33,3.64,91.67,2,5 +37,0,CC(=O)O.O.O=C(O)C(F)(F)C(F)(F)F.O=C(O)OCCC(F)(F)F,400.17,2.17,152.63,3,3 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,1,O=C(O)CNCCC(=Cc1ccc(NCC(=O)O)cc1O)C(=O)O,338.32,0.42,156.19,6,10 +41,1,Cc1c2cc3oc(C(=O)O)c3c(CC(=O)O)c2cc2n1C(=O)OCC2,343.29,2.56,118.97,2,3 +42,0,C=CCc1c(C(=O)O)c(OC)c2c3c1C1=CC3(C=C1C(=O)O)CO2,326.3,2.17,93.06,2,5 +43,0,O=C(O)C1=C2NC34C5=C2C2(O1)C(=O)NC(C(=O)O)C1C6=CC1(C5=C63)N42,337.25,-1.86,128.2,4,2 +44,0,,0.0,0.0,0.0,0,0 +45,1,O=CC(=O)OC(CCCC(=O)O)CC(=O)O,232.19,-0.17,117.97,2,8 +46,0,,0.0,0.0,0.0,0,0 +47,1,O=C(O)CNS(=O)(=O)c1cccc(N(CC(=O)O)c2ccccc2)c1,364.38,1.27,124.01,3,8 +48,0,,0.0,0.0,0.0,0,0 +49,1,CC(=O)NN=C(CCCC(=O)O)c1ccc(C(F)(F)F)c(C(=O)O)c1,360.29,2.5,116.06,3,7 +50,1,O=C(O)CNC(=O)c1cc(-c2ccccc2C(=O)O)c(C(=O)O)s1,349.32,1.63,141.0,4,6 +51,1,Cc1cccc(C(=O)O)c1-c1cc2c[nH]c(C(=O)O)cc(O)c3c1c23,335.32,3.84,110.62,4,3 +52,0,,0.0,0.0,0.0,0,0 +53,0,O=C(O)NCCC1Nc2cc(C(=O)O)cc(n2)[N+]1([O-])O,284.23,0.38,154.84,5,4 +54,0,O=C1OC(C(=O)O)C(C(=O)O)CC23OC=CC=I24C(C2CC2)=CC1=C34,458.2,1.75,110.13,2,3 +55,1,COCC(C(=O)O)=C(N)C(C)(O)C(=O)O,219.19,-1.23,130.08,4,5 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,,0.0,0.0,0.0,0,0 +59,1,O=C(O)CCCCCC(=O)NCC(=O)c1ccc(C(=O)C(=O)O)cc1,349.34,1.29,137.84,3,11 +60,1,CC(C)C(CC(=O)O)(CC(=O)O)OC1CC(O)C(O)C(O)(C(=O)O)C1,364.35,-0.95,181.82,6,8 +61,0,,0.0,0.0,0.0,0,0 +62,1,COCCCN(CC1(CC(=O)O)CC1)c1ccccc1C(=O)O,321.37,2.48,87.07,2,10 +63,1,CC(C)C(C(=O)CCCC(=O)NCCC(=O)O)C(=O)CC(=O)O,329.35,0.63,137.84,3,12 +64,0,O=C(O)COc1cc2c3cc1=CC1(C(=O)O)C=2C(=C3)c2cccc1c2,332.31,0.98,83.83,2,4 +65,1,O=C(O)CC(OC(=O)O)C(=O)NC(CCCC(=O)OC(=O)O)C(=O)O,365.25,-0.51,213.83,5,10 +66,1,CCCNc1c(CC(O)CC(=O)O)ccc(C)c1C(=O)O,295.34,1.89,106.86,4,8 +67,1,O=C1c2ccc(F)c(c2)[N+]([O-])(O)c2cc1ccc2C(C(=O)O)C(=O)O,347.25,2.15,134.96,3,3 +68,0,,0.0,0.0,0.0,0,0 +69,1,CC(C)(C(=O)O)C(=O)N(CCCCC(=O)COC(=O)CN)CC(=O)O,360.36,-0.75,164.3,3,12 +70,1,O=C(NC(C(=O)O)c1sccc1C(=O)O)c1ccc2ccccc2c1,355.37,3.16,103.7,3,5 +71,1,Cc1cc(CCCCCC(CCCC(=O)O)C(=O)O)c2c(c1)CCC2,346.47,4.54,74.6,2,11 +72,1,CC(=O)OCCCN(CC(=O)O)CC(C)(NC(=O)C(C)C)C(=O)O,346.38,-0.06,133.24,3,11 +73,0,O=C(O)Oc1ccc2cc1C=CC=C(C(=O)O)C=CNC(=O)C(=O)N2,344.28,1.35,142.03,4,2 +74,1,CC(C)C1=CC=C(N(CC(=O)O)C(=O)O)CC(C(=O)O)NC=C1,324.33,1.48,127.17,4,5 +75,1,Cn1c(C(=O)O)cc(CCC(=O)O)c1SCc1cccc(C(=O)O)c1,363.39,2.73,116.83,3,8 +76,0,,0.0,0.0,0.0,0,0 +77,1,COC(=O)c1ccc(OCCCCCC(=O)O)cc1CC(=O)C(=O)O,352.34,1.69,127.2,2,11 +78,1,CN1CCc2cc(-c3ccc(C(=O)O)c(CO)c3)c(C(=O)O)cc2C1,341.36,2.23,98.07,3,4 +79,1,O=C(O)CCNC(=O)c1ccc(F)cc1-c1cccc(CC(=O)O)c1,345.33,2.32,103.7,3,7 +80,1,N#SCN1CCN(c2ccc(C(=O)O)cc2C(=O)O)CC1,309.35,1.38,104.87,2,4 +81,0,CC(CCCC1CCC2=C3OC(C)(C=C2)C31C#N)(OC(=O)O)C(=O)O,347.37,3.23,116.85,2,6 +82,0,,0.0,0.0,0.0,0,0 +83,1,CC(Nc1ccc(C(=O)O)cc1)=C(C(=O)O)N(CC(=O)O)C(=O)CO,352.3,0.02,164.47,5,8 +84,1,O=C(O)CCC(CC(=O)CCC1=C=C(CC(S)C(=O)O)N=C1)C(O)O,371.41,0.78,144.49,5,12 +85,1,O=C(O)COc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1,345.31,1.87,122.16,3,8 +86,0,COc1c(N2C=CC3(C(=O)O)C=C23)c2c(n1C(=O)NCCC(=O)O)O2,347.28,0.94,133.63,3,6 +87,0,O=C(O)CC12C=CC(OC(F)(F)F)=CC1(C(=O)O)c1cccc2n1,341.24,2.12,96.72,2,4 +88,0,CNC(CC(CCC1CC(C(=O)O)=C(CO)C[SH]1O)C(=O)O)C(N)=O,378.45,-0.45,170.18,7,10 +89,1,CCc1cc(C(=O)O)c2c(c1)c(C(C)=O)cn2C(=O)C(=O)O,303.27,1.83,113.67,2,3 +90,1,CC(CC(=O)O)C(C=O)OC(=O)O,190.15,0.36,100.9,2,5 +91,1,CN(C(C=O)CNc1ccc(CC(=O)O)cc1OC(=O)O)S(C)(=O)=O,374.37,0.24,150.31,3,9 +92,1,CCC(=CCCCCCC(O)(O)C(=O)C(=O)O)CCCCCC(=O)O,358.43,2.64,132.13,4,15 +93,1,CC=CS(C)=CNc1ccc(C(=O)O)cc1C(=O)O,281.33,2.69,86.63,3,5 +94,1,CC(=CCCC1CCC(C(=O)O)CC1)CCC(O)CC(=O)CC(=O)O,354.44,3.18,111.9,3,11 +95,1,Cc1ccc(C)c(NC(C)C(=O)N2CCC(C(=O)O)CC2C(=O)O)c1,348.4,1.88,106.94,3,5 +96,0,,0.0,0.0,0.0,0,0 +97,1,Cc1nc(-c2cc(CC(=O)O)ccc2OCCC(=O)O)cs1,321.35,2.6,96.72,2,7 +98,0,,0.0,0.0,0.0,0,0 +99,0,O=C(O)OC1CC2OC13C2OC1=NC=NC2=NC=NC21C3OC(=O)O,350.24,-0.33,160.96,2,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222506_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222506_final.json new file mode 100644 index 0000000000000000000000000000000000000000..6bd8a6b90f497181e8cf0a60a6d42ad16c1b292f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222506_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.C.CCN(CC)CC1=C(C)N1CC.c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2", + "mw": 278.48, + "polararea": 6.25, + "xlogp": 4.85, + "heavycnt": 20, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC(O)O.CCOc1ccc(C(C)=O)cc1.N.O=[SH](=O)O.S", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25NO7S2", + "mw": 359.47, + "polararea": 156.13, + "xlogp": 0.95, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 3 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CCOc1ccccccc(O)c(C(N)=NC2Cc3ccc2o3)c1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H24N2O3", + "mw": 340.42, + "polararea": 80.98, + "xlogp": 4.15, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CC1C(=O)N(Cc2ccc(CCO)cc2)CC1CC(C)(C)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H29NO5", + "mw": 351.44, + "polararea": 109.34, + "xlogp": 1.49, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222506_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222506_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..e2bf9b0cb0858371087299889b13fbffe8070de1 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_222506_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,,0.0,0.0,0.0,0,0 +8,0,,0.0,0.0,0.0,0,0 +9,0,C.C.CCN(CC)CC1=C(C)N1CC.c1ccccc1,278.48,4.85,6.25,0,5 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,,0.0,0.0,0.0,0,0 +15,0,,0.0,0.0,0.0,0,0 +16,0,,0.0,0.0,0.0,0,0 +17,0,,0.0,0.0,0.0,0,0 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,,0.0,0.0,0.0,0,0 +21,0,,0.0,0.0,0.0,0,0 +22,0,,0.0,0.0,0.0,0,0 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,,0.0,0.0,0.0,0,0 +26,0,,0.0,0.0,0.0,0,0 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,,0.0,0.0,0.0,0,0 +31,0,CC(O)O.CCOc1ccc(C(C)=O)cc1.N.O=[SH](=O)O.S,359.47,0.95,156.13,5,3 +32,0,C.CCOc1ccccccc(O)c(C(N)=NC2Cc3ccc2o3)c1,340.42,4.15,80.98,2,4 +33,0,,0.0,0.0,0.0,0,0 +34,0,,0.0,0.0,0.0,0,0 +35,0,,0.0,0.0,0.0,0,0 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,,0.0,0.0,0.0,0,0 +48,0,CC1C(=O)N(Cc2ccc(CCO)cc2)CC1CC(C)(C)C(=O)O.O,351.44,1.49,109.34,2,7 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,,0.0,0.0,0.0,0,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,,0.0,0.0,0.0,0,0 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,,0.0,0.0,0.0,0,0 +64,0,,0.0,0.0,0.0,0,0 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,,0.0,0.0,0.0,0,0 +68,0,,0.0,0.0,0.0,0,0 +69,0,,0.0,0.0,0.0,0,0 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,,0.0,0.0,0.0,0,0 +73,0,,0.0,0.0,0.0,0,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,,0.0,0.0,0.0,0,0 +77,0,,0.0,0.0,0.0,0,0 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,,0.0,0.0,0.0,0,0 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,,0.0,0.0,0.0,0,0 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,,0.0,0.0,0.0,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_223003_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_223003_final.json new file mode 100644 index 0000000000000000000000000000000000000000..4c894ab472339c75dd9292ebbf14f90a38614039 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_223003_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "NC1=C2C34CC5(C6OC7(CN7)C27CC67)C(C1=C(C(=O)O)C(=O)O)C35O4", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H14N2O6", + "mw": 342.31, + "polararea": 144.32, + "xlogp": -1.08, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 2 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCC(C)OCCCC(C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.07, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)CCCNC(=O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": -0.93, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "O=CCCOC(C=O)=C(CCCCC(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H16O8", + "mw": 288.25, + "polararea": 127.2, + "xlogp": 1.34, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.C.CN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H18N2O4", + "mw": 170.21, + "polararea": 126.64, + "xlogp": 0.17, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.C.C=COC(N)OCC(C)C.CC.O=C(O)OO.O=CO.OO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H39NO10", + "mw": 381.46, + "polararea": 189.0, + "xlogp": 3.87, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 9, + "rotbonds": 5 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCC(CCC(=O)O)OC1CCC(Cc2cn(CC(=O)O)nn2)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H27N3O5", + "mw": 353.42, + "polararea": 114.54, + "xlogp": 2.12, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "O=CCC(CCCO)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 111.9, + "xlogp": 0.67, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22O5", + "mw": 186.25, + "polararea": 106.1, + "xlogp": 1.27, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "C.C.C.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16O5", + "mw": 156.18, + "polararea": 94.83, + "xlogp": 1.83, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C)CNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 86.63, + "xlogp": 2.36, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "O=C(O)CCC(=O)N(CC(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 94.91, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "Cc1cc(CC(=O)C(=O)O)cc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H10O5", + "mw": 222.2, + "polararea": 91.67, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "O=C(O)CCC1(CC(=O)O)CCCC(O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 94.83, + "xlogp": 2.03, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CC(C(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CCCCCCC(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C=CC.CCC(O)=C1C=CC1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 94.83, + "xlogp": 2.76, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(C)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCOC(CO)=C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 130.08, + "xlogp": -0.45, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C.C.CCCC#CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.63, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCCN(C)C(CCO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 107.3, + "xlogp": -0.36, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.C.C.C.CO.CO.NCN.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H34N2O7", + "mw": 282.38, + "polararea": 187.33, + "xlogp": 0.55, + "heavycnt": 18, + "hbonddonor": 7, + "hbondacc": 6, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CC(C)(CCO)C1(C(=O)O)CC(O)(CCCC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.25, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C=O.COC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O6", + "mw": 176.12, + "polararea": 100.9, + "xlogp": -0.5, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.C.C=NN.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2O4", + "mw": 212.29, + "polararea": 112.98, + "xlogp": 1.65, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O4", + "mw": 154.21, + "polararea": 74.6, + "xlogp": 1.7, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "COCC(O)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 104.06, + "xlogp": -0.69, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O4", + "mw": 284.36, + "polararea": 81.08, + "xlogp": 1.24, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C)(C)OC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CCCCN(CCCCC(=O)O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO6", + "mw": 289.33, + "polararea": 115.14, + "xlogp": 1.27, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCC(CC(=O)O)NCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 86.63, + "xlogp": 1.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "N=Cc1nn[nH]c1C(OCCOCCOCCONC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19N5O8", + "mw": 361.31, + "polararea": 188.97, + "xlogp": -0.82, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 9, + "rotbonds": 14 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CN(CCC(=CCCO)CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO5", + "mw": 301.38, + "polararea": 98.07, + "xlogp": 1.74, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.CCC(C)C(O)ON.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO7", + "mw": 243.26, + "polararea": 161.58, + "xlogp": -0.79, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "Cc1cc(C(=O)O)c(C(=O)O)n1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H9NO4", + "mw": 183.16, + "polararea": 79.53, + "xlogp": 0.73, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC=S1C(C(=O)O)C23OCN1C(C=CO)C1(N)N(C)C2CC31C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H21N3O6S", + "mw": 371.42, + "polararea": 136.56, + "xlogp": -0.63, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 3 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "C.C.C.COC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H24O6", + "mw": 204.26, + "polararea": 115.33, + "xlogp": 0.75, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CC.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18O4", + "mw": 166.22, + "polararea": 74.6, + "xlogp": 1.84, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "N=C(CC(=O)O)N(CCCCCCCO)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O5", + "mw": 288.34, + "polararea": 121.92, + "xlogp": 1.16, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.63, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CC(C)OCC1(COCC(=O)O)CC(CCC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 93.06, + "xlogp": 1.77, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C.C.C.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "O=C(O)CCCC1CC(COCC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 83.83, + "xlogp": 1.37, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.CO.O.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H16O7", + "mw": 176.16, + "polararea": 157.83, + "xlogp": -2.0, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.C.O=C(O)O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O6", + "mw": 188.22, + "polararea": 115.06, + "xlogp": 2.99, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.O=C(O)CCC(=O)O.O=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O6", + "mw": 166.13, + "polararea": 108.74, + "xlogp": 0.64, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "CCN.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H14N2O4", + "mw": 154.17, + "polararea": 135.62, + "xlogp": -0.47, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "C.CCC.CCNOC.CCOC(N)(O)C(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H36N2O8", + "mw": 348.44, + "polararea": 171.57, + "xlogp": 0.23, + "heavycnt": 23, + "hbonddonor": 6, + "hbondacc": 8, + "rotbonds": 5 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOCCCCCCOc1nc(CCCC(C(=O)O)C(=O)O)co1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H27NO7", + "mw": 357.4, + "polararea": 119.09, + "xlogp": 2.76, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "O=C(O)CCCCCN(CCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 98.07, + "xlogp": 0.01, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCC(COC)OCC(C)CCC(=O)O.O=C(O)O.OCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28O9", + "mw": 328.36, + "polararea": 153.75, + "xlogp": 1.08, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "NCCCC(CN)C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O4", + "mw": 216.24, + "polararea": 126.64, + "xlogp": -0.6, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.C.C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO4", + "mw": 185.26, + "polararea": 86.63, + "xlogp": 1.15, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "O=C(O)CC(CC(=O)O)CC1=C(CCO)CCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O5", + "mw": 270.32, + "polararea": 94.83, + "xlogp": 2.2, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CCN(C(=O)O)C(CC(CO)N(N)CC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21N3O6", + "mw": 279.29, + "polararea": 136.56, + "xlogp": -1.03, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 106.1, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "O=C(O)C=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H4O6", + "mw": 160.08, + "polararea": 111.9, + "xlogp": -0.83, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.CC.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.99, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCC(CCC(CO)CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 115.06, + "xlogp": -0.07, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCCC(C(=O)O)N(CC(=O)O)C(CC)CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 2.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(CO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCCCC(CC(=O)O)(OCC(C)NCCCC(C)=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO6", + "mw": 331.41, + "polararea": 112.93, + "xlogp": 1.84, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "C=CCCCCCCC(C)(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O4", + "mw": 256.34, + "polararea": 74.6, + "xlogp": 3.47, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCCCCCNCC(OCC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 95.86, + "xlogp": 1.62, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.C.C.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H19NO4", + "mw": 157.21, + "polararea": 109.6, + "xlogp": 1.47, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.CCOC(C)(N)CCC(=O)O.N.N.N.NO.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H35N5O7", + "mw": 325.41, + "polararea": 292.6, + "xlogp": -0.1, + "heavycnt": 21, + "hbonddonor": 8, + "hbondacc": 9, + "rotbonds": 5 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO.O=COO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O7", + "mw": 216.23, + "polararea": 121.13, + "xlogp": 1.33, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CC(CCC(=O)O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 94.83, + "xlogp": 0.77, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CC(C)CCCCCN(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 94.91, + "xlogp": 1.2, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCC(CCCO)=C(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 94.83, + "xlogp": 2.2, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(C)(C(=O)O)C(=O)NCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.47, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCC(CCCCN(CCN)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O4", + "mw": 302.42, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CC(C)C(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "O=C(O)C(=O)NC1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9NO5", + "mw": 187.15, + "polararea": 103.7, + "xlogp": -0.95, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.C.CCOC(=O)O.CN.CN(C)C(=O)O.N.NCO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H36N4O7", + "mw": 324.42, + "polararea": 225.84, + "xlogp": 0.01, + "heavycnt": 21, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 1 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCC(=O)NC(C(=O)O)C(C(=O)O)C(=O)OCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO7", + "mw": 275.26, + "polararea": 130.0, + "xlogp": -0.38, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.1, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C.C=NOC.CC(=O)O.CCOO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO7", + "mw": 243.26, + "polararea": 125.65, + "xlogp": 1.17, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 2 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CCNCN.CNC1=CC1.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N4O4", + "mw": 252.32, + "polararea": 159.68, + "xlogp": -0.43, + "heavycnt": 17, + "hbonddonor": 6, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCCC(CC(C)=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O4", + "mw": 200.23, + "polararea": 74.6, + "xlogp": 1.91, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.N=O.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO5", + "mw": 165.15, + "polararea": 115.52, + "xlogp": 0.9, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CCC(C)(C)OO.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO6", + "mw": 211.21, + "polararea": 130.08, + "xlogp": 0.99, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_223003_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_223003_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..0f735910a139f03fd178d1321b21d38a15144a0c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_223003_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,NC1=C2C34CC5(C6OC7(CN7)C27CC67)C(C1=C(C(=O)O)C(=O)O)C35O4,342.31,-1.08,144.32,4,2 +2,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CCC(C)OCCCC(C)=C(C(=O)O)C(=O)O,244.29,2.07,83.83,2,8 +4,1,O=C(O)CCCNC(=O)COCC(=O)O,219.19,-0.93,112.93,3,8 +5,0,,0.0,0.0,0.0,0,0 +6,1,O=CCCOC(C=O)=C(CCCCC(=O)O)OC(=O)O,288.25,1.34,127.2,2,11 +7,0,C.C.CN.NC(=O)O.O=CO,170.21,0.17,126.64,4,0 +8,0,C.C.C.C=COC(N)OCC(C)C.CC.O=C(O)OO.O=CO.OO,381.46,3.87,189.0,6,5 +9,1,CCCCN(CC(=O)O)CC(=O)O,189.21,0.26,77.84,2,7 +10,1,CCC(CCC(=O)O)OC1CCC(Cc2cn(CC(=O)O)nn2)CC1,353.42,2.12,114.54,2,10 +11,0,CCCCN.O=CO.O=CO,165.19,0.15,100.62,3,2 +12,1,O=CCC(CCCO)(CCCC(=O)O)C(=O)O,246.26,0.67,111.9,3,10 +13,0,C.C.CCC.O.O=CO.O=CO,186.25,1.27,106.1,2,0 +14,0,C.C.C.O=C(O)O.O=CO,156.18,1.83,94.83,3,0 +15,1,CC(C)CNCCCC(CCCCC(=O)O)C(=O)O,273.37,2.36,86.63,3,12 +16,1,O=C(O)CCC(=O)N(CC(=O)O)C1CCC1,229.23,0.32,94.91,2,6 +17,1,Cc1cc(CC(=O)C(=O)O)cc(C(=O)O)c1,222.2,0.89,91.67,2,4 +18,1,O=C(O)CCC1(CC(=O)O)CCCC(O)CCC1,258.31,2.03,94.83,3,5 +19,1,CC(C(=O)O)C(N)C(=O)O,147.13,-0.88,100.62,3,3 +20,1,CCCCCCC(CCOCC(=O)O)C(=O)O,246.3,2.15,83.83,2,11 +21,0,C=CC.CCC(O)=C1C=CC1.O=CO.O=CO,244.29,2.76,94.83,3,1 +22,1,CC(C)CC(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +23,1,NCCOC(CO)=C(CCC(=O)O)CC(=O)O,247.25,-0.45,130.08,4,9 +24,0,C.C.CCCC#CCCC(C(=O)O)C(=O)O,230.3,2.63,74.6,2,5 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCCN(C)C(CCO)(CC(=O)O)C(=O)O,263.29,-0.36,107.3,3,10 +27,0,C.C.C.C.CO.CO.NCN.O=C(O)O.O=CO,282.38,0.55,187.33,7,0 +28,1,CC(C)(CCO)C1(C(=O)O)CC(O)(CCCC(=O)O)C1,288.34,1.25,115.06,4,8 +29,1,CCN(CCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +30,0,C=O.COC(=CC(=O)O)C(=O)O,176.12,-0.5,100.9,2,3 +31,0,C.C.C=NN.CCC.O=CO.O=CO,212.29,1.65,112.98,3,0 +32,0,C.C.CC.O=CO.O=CO,154.21,1.7,74.6,2,0 +33,1,COCC(O)(CCC(=O)O)C(=O)O,192.17,-0.69,104.06,3,6 +34,1,CCCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1,284.36,1.24,81.08,2,7 +35,1,CC(C)(C)OC(CCC(=O)O)CC(=O)O,218.25,1.51,83.83,2,6 +36,1,CCCCN(CCCCC(=O)O)C(CC(=O)O)C(=O)O,289.33,1.27,115.14,3,12 +37,1,CCC(CC(=O)O)NCCCCC(=O)O,217.26,1.08,86.63,3,9 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,N=Cc1nn[nH]c1C(OCCOCCOCCONC(=O)O)C(=O)O,361.31,-0.82,188.97,5,14 +40,1,CN(CCC(=CCCO)CCCCCC(=O)O)CC(=O)O,301.38,1.74,98.07,3,13 +41,0,CC(=O)O.CCC(C)C(O)ON.O.O=CO,243.26,-0.79,161.58,4,3 +42,1,Cc1cc(C(=O)O)c(C(=O)O)n1C,183.16,0.73,79.53,2,2 +43,1,CC=S1C(C(=O)O)C23OCN1C(C=CO)C1(N)N(C)C2CC31C(=O)O,371.42,-0.63,136.56,4,3 +44,0,C.C.C.COC.O.O=CO.O=CO,204.26,0.75,115.33,2,0 +45,0,CC.CCC.O=CO.O=CO,166.22,1.84,74.6,2,0 +46,1,N=C(CC(=O)O)N(CCCCCCCO)CCC(=O)O,288.34,1.16,121.92,4,12 +47,1,O=C(O)CCCCCCCCC(=O)CCC(=O)O,258.31,2.63,91.67,2,12 +48,1,CC(=O)C(C(=O)O)C(=O)O,146.1,-0.64,91.67,2,3 +49,1,CC(C)OCC1(COCC(=O)O)CC(CCC(=O)O)C1,288.34,1.77,93.06,2,10 +50,0,C.C.C.NC(=O)O.O=CO,155.19,1.23,100.62,3,0 +51,1,O=C(O)CCCC1CC(COCC(=O)O)C1,230.26,1.37,83.83,2,8 +52,0,C.CO.O.O.O=CO.O=CO,176.16,-2.0,157.83,3,0 +53,0,C.C.C.C.O=C(O)O.O=C(O)O,188.22,2.99,115.06,4,0 +54,0,C.O=C(O)CCC(=O)O.O=O,166.13,0.64,108.74,2,3 +55,0,CCN.N.O=CO.O=CO,154.17,-0.47,135.62,4,0 +56,0,C.CCC.CCNOC.CCOC(N)(O)C(=O)O.CO.O=CO,348.44,0.23,171.57,6,5 +57,1,CCOCCCCCCOc1nc(CCCC(C(=O)O)C(=O)O)co1,357.4,2.76,119.09,2,15 +58,1,O=C(O)CCCCCN(CCO)CC(=O)O,233.26,0.01,98.07,3,10 +59,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +60,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +61,0,CCC(COC)OCC(C)CCC(=O)O.O=C(O)O.OCO,328.36,1.08,153.75,5,9 +62,1,NCCCC(CN)C(=CC(=O)O)C(=O)O,216.24,-0.6,126.64,4,7 +63,0,C.C.C.CNC.O=CO.O=CO,185.26,1.15,86.63,3,0 +64,1,O=C(O)CC(CC(=O)O)CC1=C(CCO)CCCC1,270.32,2.2,94.83,3,8 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,0,CCN(C(=O)O)C(CC(CO)N(N)CC(=O)O)OC,279.29,-1.03,136.56,4,9 +67,0,C.C.CC.O.O=CO.O=CO,172.22,0.88,106.1,2,0 +68,1,O=C(O)C=C(C(=O)O)C(=O)O,160.08,-0.83,111.9,3,3 +69,0,C.CC.NC(=O)O.O=CO,153.18,0.99,100.62,3,0 +70,1,CCC(CCC(CO)CO)(C(=O)O)C(=O)O,234.25,-0.07,115.06,4,8 +71,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +72,1,CCCCC(C(=O)O)N(CC(=O)O)C(CC)CC,259.35,2.21,77.84,2,10 +73,1,CC(CO)(CC(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +74,1,CCCCC(CC(=O)O)(OCC(C)NCCCC(C)=O)C(=O)O,331.41,1.84,112.93,3,14 +75,1,C=CCCCCCCC(C)(CC(=O)O)CC(=O)O,256.34,3.47,74.6,2,11 +76,1,CCCCCCNCC(OCC)=C(C(=O)O)C(=O)O,273.33,1.62,95.86,3,11 +77,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +78,1,O=C(O)CCCOCCNCC(=O)O,205.21,-0.46,95.86,3,9 +79,0,C.C.C.N.O=CO.O=CO,157.21,1.47,109.6,3,0 +80,0,C.CCOC(C)(N)CCC(=O)O.N.N.N.NO.O.O=CO,325.41,-0.1,292.6,8,5 +81,0,C.C.CC.O=CO.O=CO.O=COO,216.23,1.33,121.13,3,1 +82,1,CC(CCC(=O)O)=C(O)C(=O)O,174.15,0.77,94.83,3,4 +83,1,CC(C)CCCCCN(CC(=O)O)C(=O)C(=O)O,259.3,1.2,94.91,2,8 +84,1,CCC(CCCO)=C(CCCC(=O)O)CC(=O)O,258.31,2.2,94.83,3,10 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CC(C)(C(=O)O)C(=O)NCCCCC(=O)O,231.25,0.47,103.7,3,7 +87,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +88,1,CCCCC(CCCCN(CCN)CCC(=O)O)C(=O)O,302.42,1.78,103.86,3,14 +89,1,CC(C)C(C)(C(=O)O)C(=O)O,160.17,0.82,74.6,2,3 +90,1,O=C(O)C(=O)NC1CC(C(=O)O)C1,187.15,-0.95,103.7,3,2 +91,0,C.C.CCOC(=O)O.CN.CN(C)C(=O)O.N.NCO.O,324.42,0.01,225.84,6,1 +92,1,CCCC(=O)NC(C(=O)O)C(C(=O)O)C(=O)OCC,275.26,-0.38,130.0,3,8 +93,1,O=C(O)CCCC(=O)C(=O)O,160.12,-0.1,91.67,2,5 +94,0,C.C=NOC.CC(=O)O.CCOO.O=CO,243.26,1.17,125.65,3,2 +95,0,CCNCN.CNC1=CC1.N.O=CO.O=CO,252.32,-0.43,159.68,6,3 +96,0,CCCN.O=CO.O=CO,151.16,-0.24,100.62,3,1 +97,1,CCCC(CC(C)=CC(=O)O)C(=O)O,200.23,1.91,74.6,2,6 +98,0,C.N=O.O=C(O)CCC(=O)O,165.15,0.9,115.52,3,3 +99,0,CCC(C)(C)OO.NC(=O)O.O=CO,211.21,0.99,130.08,4,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231947_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231947_final.json new file mode 100644 index 0000000000000000000000000000000000000000..4662e76647f11a52e7fe6530e0f234ad1e48c00d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231947_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "C.CCCCCCCCCC(CO)OC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H32O3", + "mw": 236.4, + "polararea": 60.96, + "xlogp": 2.95, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.C.CC.CN.O=CCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO2", + "mw": 153.27, + "polararea": 63.32, + "xlogp": 1.05, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "C.C.C=CC=CC=CCO.CC1=NC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO", + "mw": 197.32, + "polararea": 32.59, + "xlogp": 3.01, + "heavycnt": 14, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "COCCON1COc2cc(ccc2OC)C(CN)O1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20N2O5", + "mw": 284.31, + "polararea": 75.41, + "xlogp": 0.86, + "heavycnt": 20, + "hbonddonor": 1, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.C=CCC1CNC(=C)C1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17N", + "mw": 139.24, + "polararea": 12.03, + "xlogp": 2.32, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.C.CC=CCNCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25N", + "mw": 147.31, + "polararea": 12.03, + "xlogp": 3.08, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "C.C=CNCCCCN.N=N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20N4", + "mw": 160.27, + "polararea": 85.75, + "xlogp": 1.69, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "C#CCNC(=O)CCC1(CCCC)CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO", + "mw": 207.32, + "polararea": 29.1, + "xlogp": 2.49, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.C.C=O.CC.O=CCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O3", + "mw": 152.23, + "polararea": 54.37, + "xlogp": 1.29, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CC1CN1C.CCC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO", + "mw": 149.28, + "polararea": 34.51, + "xlogp": 1.55, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.CCC(N)=O.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO2", + "mw": 153.27, + "polararea": 63.32, + "xlogp": 1.4, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.C.C.CC(C)C.CCCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H33NO", + "mw": 183.38, + "polararea": 57.52, + "xlogp": 3.1, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCNOCC.CCNCO.N=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23N3O3", + "mw": 209.29, + "polararea": 94.44, + "xlogp": 0.81, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C=COCCCCCCN.CCCCC=O.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30N2O2", + "mw": 246.39, + "polararea": 87.32, + "xlogp": 3.2, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.C1CCCC2CCCCC2CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26", + "mw": 182.35, + "polararea": 0.0, + "xlogp": 4.78, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC1CCNC2(N)CCC12", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2", + "mw": 140.23, + "polararea": 38.05, + "xlogp": 0.68, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CCOCCCCCCOC(=O)C(CCO)OCCOCC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32O6", + "mw": 320.43, + "polararea": 74.22, + "xlogp": 1.93, + "heavycnt": 22, + "hbonddonor": 1, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CC.CC=O.CCCCC.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H27NO", + "mw": 177.33, + "polararea": 43.09, + "xlogp": 3.0, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "C.C=C1C2CCCOCCOCC2N1C.CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H29NO2", + "mw": 243.39, + "polararea": 21.7, + "xlogp": 2.92, + "heavycnt": 17, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "C.C.CC12CC1CN2C=O.CC=O.CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO3", + "mw": 233.35, + "polararea": 57.61, + "xlogp": 1.71, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.C.CCC.CCCN(C)CC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H33NO", + "mw": 195.39, + "polararea": 34.74, + "xlogp": 3.21, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "C.C.CCC.CCCC(C)=O.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H29NO", + "mw": 179.35, + "polararea": 52.07, + "xlogp": 4.23, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "COC.O=CNCCCCCCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO3", + "mw": 205.3, + "polararea": 58.56, + "xlogp": 0.94, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CCCC1=C(O)C(C)C(C)CC1.CCCCC.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H37NO", + "mw": 271.49, + "polararea": 46.25, + "xlogp": 5.44, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CCCCN.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO3", + "mw": 151.21, + "polararea": 83.55, + "xlogp": 0.05, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CC.CCCCC(C)OO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O2", + "mw": 148.25, + "polararea": 29.46, + "xlogp": 3.08, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "C.CCCCCCCc1c[nH][nH]1.CNOCCCOCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H37N3O3", + "mw": 319.49, + "polararea": 82.3, + "xlogp": 3.03, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C.CCCCCCCNC(O)CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H29NO", + "mw": 203.37, + "polararea": 32.26, + "xlogp": 3.3, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "C.CC.CCCO.CNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO", + "mw": 151.29, + "polararea": 32.26, + "xlogp": 1.89, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CC(C)CCC=C(CO)C(C)C.CNCCNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H34N2O", + "mw": 258.45, + "polararea": 44.29, + "xlogp": 2.42, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CC.CCCCC.N.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28N2", + "mw": 152.33, + "polararea": 70.0, + "xlogp": 4.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C=NNCCCOC1(O)CC12CO2", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H18N2O3", + "mw": 202.25, + "polararea": 66.38, + "xlogp": 0.1, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CCC(=O)CC=C(N)CC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO2", + "mw": 159.23, + "polararea": 74.59, + "xlogp": 0.78, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "CCCCCOC1C2COCCC(CCCCC)C21", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O2", + "mw": 268.44, + "polararea": 18.46, + "xlogp": 4.42, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C#CC(O)=C(O)CCCCOCCN.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 95.94, + "xlogp": 0.7, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC.CC.CCCCCCNN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30N2O", + "mw": 194.36, + "polararea": 69.55, + "xlogp": 2.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.C.C.CCC.CNC.O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H31NO2", + "mw": 173.34, + "polararea": 75.03, + "xlogp": 1.51, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C.CCC.CCCNC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28N2O", + "mw": 168.32, + "polararea": 78.53, + "xlogp": 2.01, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC.CCC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H27NO", + "mw": 153.31, + "polararea": 66.5, + "xlogp": 3.2, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C.CCC(O)CCOCCOCCOCCN.CCC1CC1=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H37NO5", + "mw": 335.49, + "polararea": 91.01, + "xlogp": 1.78, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "C.C.C=CC(=CC(=C)CCNC)CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H29N", + "mw": 211.39, + "polararea": 12.03, + "xlogp": 4.34, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 7 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C=C.C=CC(=C)N(N)C(=O)CCOCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N3O2", + "mw": 213.28, + "polararea": 81.58, + "xlogp": 0.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.C.COOCCCNCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H27NO2", + "mw": 193.33, + "polararea": 30.49, + "xlogp": 2.47, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.CCCCC(=O)N1CC1CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO", + "mw": 171.28, + "polararea": 20.08, + "xlogp": 2.43, + "heavycnt": 12, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "C.C.C.CCC.CCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H28O", + "mw": 152.32, + "polararea": 9.23, + "xlogp": 3.98, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.C.CCNNNC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H24N4O", + "mw": 156.27, + "polararea": 102.59, + "xlogp": -0.16, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCCCC1CCCCC(=O)N1OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO2", + "mw": 213.32, + "polararea": 29.54, + "xlogp": 2.9, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CC.CCC=CC1(C(=O)OC)CN1.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22N2O2", + "mw": 202.3, + "polararea": 83.24, + "xlogp": 1.66, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "C.C.C.CC.CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30", + "mw": 150.35, + "polararea": 0.0, + "xlogp": 4.99, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.CCC.N.NC(N)O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H23N3O2", + "mw": 157.26, + "polararea": 138.77, + "xlogp": -0.43, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CCCCCCCCCC=O.NOCCOCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31NO4", + "mw": 277.4, + "polararea": 81.78, + "xlogp": 2.21, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.C=NCCC.CC.CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H27N", + "mw": 161.33, + "polararea": 12.36, + "xlogp": 4.18, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.C.C=C(C)N=NN.CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23N3", + "mw": 161.29, + "polararea": 50.74, + "xlogp": 3.53, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CN1CCN(C)C2(Cc3nnn4c3C(=O)C(C)(CC4)C2)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H23N5O", + "mw": 289.38, + "polararea": 54.26, + "xlogp": 0.43, + "heavycnt": 21, + "hbonddonor": 0, + "hbondacc": 5, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231947_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231947_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..70cdff773569f11bee2c668735980ece8d47b31b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231947_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,C.CCCCCCCCCC(CO)OC.O,236.4,2.95,60.96,1,10 +2,0,C.C.CC.CN.O=CCO,153.27,1.05,63.32,2,1 +3,0,C.C.C=CC=CC=CCO.CC1=NC1,197.32,3.01,32.59,1,3 +4,0,COCCON1COc2cc(ccc2OC)C(CN)O1,284.31,0.86,75.41,1,6 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,C.C=CCC1CNC(=C)C1,139.24,2.32,12.03,1,2 +8,0,C.C.C.CC=CCNCC,147.31,3.08,12.03,1,3 +9,0,,0.0,0.0,0.0,0,0 +10,0,C.C=CNCCCCN.N=N,160.27,1.69,85.75,4,5 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,C#CCNC(=O)CCC1(CCCC)CC1,207.32,2.49,29.1,1,7 +15,0,,0.0,0.0,0.0,0,0 +16,0,C.C.C=O.CC.O=CCO,152.23,1.29,54.37,1,1 +17,0,C.CC1CN1C.CCC.O,149.28,1.55,34.51,0,0 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.C.C.CCC(N)=O.CO,153.27,1.4,63.32,2,1 +21,0,C.C.C.CC(C)C.CCCN.O,183.38,3.1,57.52,1,1 +22,0,CCCNOCC.CCNCO.N=O,209.29,0.81,94.44,4,6 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,,0.0,0.0,0.0,0,0 +26,0,,0.0,0.0,0.0,0,0 +27,0,C=COCCCCCCN.CCCCC=O.N,246.39,3.2,87.32,2,10 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,C.C1CCCC2CCCCC2CC1,182.35,4.78,0.0,0,0 +31,0,CC1CCNC2(N)CCC12,140.23,0.68,38.05,2,0 +32,0,CCOCCCCCCOC(=O)C(CCO)OCCOCC,320.43,1.93,74.22,1,16 +33,0,,0.0,0.0,0.0,0,0 +34,0,,0.0,0.0,0.0,0,0 +35,0,CC.CC=O.CCCCC.CN,177.33,3.0,43.09,1,2 +36,0,C.C=C1C2CCCOCCOCC2N1C.CC,243.39,2.92,21.7,0,0 +37,0,C.C.CC12CC1CN2C=O.CC=O.CCO,233.35,1.71,57.61,1,1 +38,0,C.C.CCC.CCCN(C)CC.O,195.39,3.21,34.74,0,3 +39,0,C.C.CCC.CCCC(C)=O.N,179.35,4.23,52.07,1,2 +40,0,COC.O=CNCCCCCCCO,205.3,0.94,58.56,2,8 +41,0,CCCC1=C(O)C(C)C(C)CC1.CCCCC.CN,271.49,5.44,46.25,2,4 +42,0,CCCCN.CO.O=CO,151.21,0.05,83.55,3,2 +43,0,CC.CCCCC(C)OO,148.25,3.08,29.46,1,4 +44,0,C.CCCCCCCc1c[nH][nH]1.CNOCCCOCCO,319.49,3.03,82.3,4,13 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,C.CCCCCCCNC(O)CCC,203.37,3.3,32.26,2,9 +48,0,,0.0,0.0,0.0,0,0 +49,0,C.CC.CCCO.CNC,151.29,1.89,32.26,2,1 +50,0,CC(C)CCC=C(CO)C(C)C.CNCCNC,258.45,2.42,44.29,3,8 +51,0,C.CC.CCCCC.N.N,152.33,4.18,70.0,2,2 +52,0,C.C=NNCCCOC1(O)CC12CO2,202.25,0.1,66.38,2,6 +53,0,CCC(=O)CC=C(N)CC.O,159.23,0.78,74.59,1,4 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,CCCCCOC1C2COCCC(CCCCC)C21,268.44,4.42,18.46,0,9 +57,0,,0.0,0.0,0.0,0,0 +58,0,C#CC(O)=C(O)CCCCOCCN.CO,231.29,0.7,95.94,4,7 +59,0,CC.CC.CCCCCCNN.O,194.36,2.26,69.55,2,5 +60,0,C.C.C.CCC.CNC.O.O,173.34,1.51,75.03,1,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,C.CCC.CCCNC.N.O,168.32,2.01,78.53,2,2 +63,0,CC.CCC.CCC.N.O,153.31,3.2,66.5,1,0 +64,0,C.CCC(O)CCOCCOCCOCCN.CCC1CC1=O,335.49,1.78,91.01,2,13 +65,0,C.C.C=CC(=CC(=C)CCNC)CCC,211.39,4.34,12.03,1,7 +66,0,,0.0,0.0,0.0,0,0 +67,0,C=C.C=CC(=C)N(N)C(=O)CCOCN,213.28,0.51,81.58,2,6 +68,0,,0.0,0.0,0.0,0,0 +69,0,C.C.COOCCCNCC(C)C,193.33,2.47,30.49,1,7 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,C.CCCCC(=O)N1CC1CC,171.28,2.43,20.08,0,4 +73,0,,0.0,0.0,0.0,0,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,C.C.C.CCC.CCOC,152.32,3.98,9.23,0,1 +77,0,C.C.CCNNNC.N.O,156.27,-0.16,102.59,4,3 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,CCCCCC1CCCCC(=O)N1OC,213.32,2.9,29.54,0,5 +81,0,,0.0,0.0,0.0,0,0 +82,0,CC.CCC=CC1(C(=O)OC)CN1.N,202.3,1.66,83.24,2,3 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,C.C.C.CC.CCC(C)C,150.35,4.99,0.0,0,1 +86,0,C.CCC.N.NC(N)O.O,157.26,-0.43,138.77,4,0 +87,0,CCCCCCCCCC=O.NOCCOCCO,277.4,2.21,81.78,2,13 +88,0,,0.0,0.0,0.0,0,0 +89,0,C.C=NCCC.CC.CCC,161.33,4.18,12.36,0,2 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,C.C.C=C(C)N=NN.CCC,161.29,3.53,50.74,1,1 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,CN1CCN(C)C2(Cc3nnn4c3C(=O)C(C)(CC4)C2)C1,289.38,0.43,54.26,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231951_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231951_final.json new file mode 100644 index 0000000000000000000000000000000000000000..166cef231820d6479064fcd8b64faad5d7e684f4 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231951_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.C=C1CC=CC(C)=C(CC)C=Cc2cccc1c2[SH](=C)=O.CN.Cl", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C21H32ClNOS", + "mw": 382.01, + "polararea": 43.09, + "xlogp": 5.3, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CCC.Nc1ccccc1CNCCn1ncc2cncnc21.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H30N6O", + "mw": 346.48, + "polararea": 113.15, + "xlogp": 2.43, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.C.C.C.CCCC(C)C(=O)NC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H39NO", + "mw": 225.46, + "polararea": 29.1, + "xlogp": 4.99, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CC1=C2CCC3=C(CCCCCCC1)C14N=C(OC1CCC3)C2N4", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C21H30N2O", + "mw": 326.48, + "polararea": 33.62, + "xlogp": 4.79, + "heavycnt": 24, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231951_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231951_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..472e6d491f7e0a5d22d057ba3196d9c65e05992b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231951_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,,0.0,0.0,0.0,0,0 +8,0,,0.0,0.0,0.0,0,0 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,,0.0,0.0,0.0,0,0 +15,0,C.C=C1CC=CC(C)=C(CC)C=Cc2cccc1c2[SH](=C)=O.CN.Cl,382.01,5.3,43.09,2,2 +16,0,,0.0,0.0,0.0,0,0 +17,0,,0.0,0.0,0.0,0,0 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,,0.0,0.0,0.0,0,0 +21,0,,0.0,0.0,0.0,0,0 +22,0,,0.0,0.0,0.0,0,0 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,,0.0,0.0,0.0,0,0 +26,0,,0.0,0.0,0.0,0,0 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,,0.0,0.0,0.0,0,0 +31,0,,0.0,0.0,0.0,0,0 +32,0,C.CCC.Nc1ccccc1CNCCn1ncc2cncnc21.O,346.48,2.43,113.15,2,5 +33,0,,0.0,0.0,0.0,0,0 +34,0,,0.0,0.0,0.0,0,0 +35,0,,0.0,0.0,0.0,0,0 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,,0.0,0.0,0.0,0,0 +48,0,,0.0,0.0,0.0,0,0 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,,0.0,0.0,0.0,0,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,,0.0,0.0,0.0,0,0 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,,0.0,0.0,0.0,0,0 +64,0,,0.0,0.0,0.0,0,0 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,C.C.C.C.C.C.CCCC(C)C(=O)NC,225.46,4.99,29.1,1,3 +68,0,,0.0,0.0,0.0,0,0 +69,0,,0.0,0.0,0.0,0,0 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,,0.0,0.0,0.0,0,0 +73,0,,0.0,0.0,0.0,0,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,,0.0,0.0,0.0,0,0 +77,0,,0.0,0.0,0.0,0,0 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,,0.0,0.0,0.0,0,0 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,CC1=C2CCC3=C(CCCCCCC1)C14N=C(OC1CCC3)C2N4,326.48,4.79,33.62,1,0 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,,0.0,0.0,0.0,0,0 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,,0.0,0.0,0.0,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231957_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231957_final.json new file mode 100644 index 0000000000000000000000000000000000000000..ff2d58e1228755f7c83552076a6e49ad0628dbcc --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231957_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "O=C(O)CCNCNCCOCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O7", + "mw": 322.36, + "polararea": 126.35, + "xlogp": -0.88, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 3.06, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "O=C(O)CCOCCOOCOCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O10", + "mw": 300.26, + "polararea": 151.98, + "xlogp": -1.54, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 12 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCOCCCN(CCN1CCC(C(=O)O)CC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O5", + "mw": 316.4, + "polararea": 90.31, + "xlogp": 0.6, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": -0.37, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "CCC.NCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO4", + "mw": 205.25, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "CN.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": -0.1, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "O=C(O)NCCCCCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O4", + "mw": 204.23, + "polararea": 98.66, + "xlogp": 1.08, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCCCOCCCC(CCOCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O6", + "mw": 346.46, + "polararea": 93.06, + "xlogp": 3.73, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 18 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "O=C(O)CC(=O)O.O=C1CCCCCCCCCN1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 103.7, + "xlogp": 1.78, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.C.CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CC(C(=O)O)C(=O)O.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "C.C.CCCCCCCCC(=O)O.CCOCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H44O5", + "mw": 364.57, + "polararea": 83.83, + "xlogp": 6.15, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 15 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "CC(=O)O.CC(CC=O)C(=O)O.CCCC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.19, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "NCC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.45, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.84, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCOOC.O=C(O)C(CO)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O7", + "mw": 210.18, + "polararea": 113.29, + "xlogp": -0.65, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "CCOC.NCCOCCOO.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO8", + "mw": 285.29, + "polararea": 148.54, + "xlogp": -0.35, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CCCCC1(C=O)CCN1CC.COCCOCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO7", + "mw": 363.45, + "polararea": 113.37, + "xlogp": 1.66, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CCCNCNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16N2O5", + "mw": 196.2, + "polararea": 130.16, + "xlogp": -0.91, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CC(=O)O.CC=C(CN)C(C(=O)O)=C(N)COCCOOC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O7", + "mw": 320.34, + "polararea": 154.33, + "xlogp": -0.13, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C1COO1.CC(=O)O.CC=O.CCN.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO7", + "mw": 255.27, + "polararea": 136.15, + "xlogp": -0.09, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "CCO.O=C(O)CCCCOCCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26O8", + "mw": 310.34, + "polararea": 122.52, + "xlogp": 0.37, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "CC(=O)O.CCOCCC(=O)O.CCOCCOCCNC(=O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO9", + "mw": 369.41, + "polararea": 151.62, + "xlogp": -0.26, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.CCC=O.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.21, + "polararea": 103.7, + "xlogp": 0.82, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CC.CCOCCOCCOCC(OCCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O8", + "mw": 324.37, + "polararea": 111.52, + "xlogp": 1.03, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CCCCC.CCOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O5", + "mw": 208.25, + "polararea": 83.83, + "xlogp": 2.6, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C=Cc1ccc(OCC)cc1.O=C(O)CCCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O7", + "mw": 354.4, + "polararea": 102.29, + "xlogp": 2.7, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CC.CCC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "O=C(O)COCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO7", + "mw": 251.23, + "polararea": 114.32, + "xlogp": -0.61, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "O=CCC(=O)NCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CC.CNC(C)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.22, + "polararea": 103.7, + "xlogp": 0.18, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "C.CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "O=C(O)NCCNOCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10N2O6", + "mw": 206.15, + "polararea": 124.96, + "xlogp": -1.57, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CCC(=O)O.CCOCCOCCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O7", + "mw": 280.32, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "O=C(O)CO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8O6", + "mw": 152.1, + "polararea": 115.06, + "xlogp": -1.87, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C=C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CCCCC.O=C(O)CCCCCN1CCC(C(=O)O)CC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO4", + "mw": 315.45, + "polararea": 77.84, + "xlogp": 3.62, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O.CCNCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO5", + "mw": 223.27, + "polararea": 106.86, + "xlogp": 0.51, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "CC(CC(=O)O)C(=O)O.CNC(C)=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 103.7, + "xlogp": -0.07, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCC(=O)O.CCCOCNOCCNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22N2O6", + "mw": 266.29, + "polararea": 117.12, + "xlogp": 0.64, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CC(=O)NCCCCC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 103.7, + "xlogp": 1.64, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CC=O.O=C(O)CCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 100.9, + "xlogp": 0.16, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "CCCCCC(=O)O.O=CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "C.O=C(O)CCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "CCOCCOCCOCCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO7", + "mw": 281.3, + "polararea": 128.31, + "xlogp": -0.44, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "CCOCCOCCOCCOCCN.N.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H32N2O9", + "mw": 372.42, + "polararea": 189.61, + "xlogp": -0.45, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 9, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CCO.NCCCCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22N2O5", + "mw": 238.28, + "polararea": 132.88, + "xlogp": 0.08, + "heavycnt": 16, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CCNC1CC1O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO5", + "mw": 193.2, + "polararea": 106.86, + "xlogp": -0.87, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "CCCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14N2O4", + "mw": 166.18, + "polararea": 126.64, + "xlogp": -0.32, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCOCCOC.O=C(O)CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O6", + "mw": 264.32, + "polararea": 93.06, + "xlogp": 1.78, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C.NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 94.83, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CCC(=O)O.CCCOCCOCCOCCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O8", + "mw": 338.4, + "polararea": 111.52, + "xlogp": 1.42, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.67, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CC.CC(=O)O.NCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20N2O6", + "mw": 240.26, + "polararea": 163.94, + "xlogp": -0.48, + "heavycnt": 16, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O.N.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O6", + "mw": 230.26, + "polararea": 181.9, + "xlogp": 1.23, + "heavycnt": 15, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNCN(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 89.87, + "xlogp": -0.98, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CCCCc1ccn(C)n1.CCOC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.35, + "polararea": 101.65, + "xlogp": 1.71, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "CCCCC(=O)O.CCCCCNC(C)=O.COCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H35NO7", + "mw": 365.47, + "polararea": 122.16, + "xlogp": 2.31, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(C)OCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CN1CCC(C(=O)O)CC1.O=C(O)CCCCCOC1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 99.1, + "xlogp": 1.81, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCC(=O)O.CCOCCOC.CCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O8", + "mw": 326.39, + "polararea": 111.52, + "xlogp": 1.27, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "CCOCCOC.NC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 119.08, + "xlogp": -0.85, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "C.CC(N)(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16O5", + "mw": 156.18, + "polararea": 106.1, + "xlogp": 0.24, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "CCC(=O)N=CCOCC(=O)O.CCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO8", + "mw": 309.32, + "polararea": 153.72, + "xlogp": -0.45, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "CNC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": -0.62, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.COCCOC(=O)O.O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O8", + "mw": 228.2, + "polararea": 141.63, + "xlogp": -0.59, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CC(=O)O.CCOCCNC(=O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 112.93, + "xlogp": -0.3, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CNC(C)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO6", + "mw": 211.21, + "polararea": 112.93, + "xlogp": -0.58, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "COCCOCCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.59, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "O=C(O)NCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O5", + "mw": 192.17, + "polararea": 107.89, + "xlogp": -0.46, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.O=C(O)CNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": -0.62, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CCC(=O)NCCCC(=O)O.O=C(O)COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 133.16, + "xlogp": -0.54, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO6", + "mw": 193.15, + "polararea": 137.92, + "xlogp": -1.6, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.CCC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "C.CCC.O=C(O)c1cc2c3cc1C(C(=O)O)N23", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H17NO4", + "mw": 251.28, + "polararea": 77.61, + "xlogp": 3.03, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C=CCCC(=O)O.CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO5", + "mw": 203.19, + "polararea": 103.7, + "xlogp": -0.15, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "CCOCCC(=O)O.O=C(O)OCCOCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O9", + "mw": 284.26, + "polararea": 131.75, + "xlogp": 0.68, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C.CC.CCOCC(C)O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H26O6", + "mw": 254.32, + "polararea": 104.06, + "xlogp": 1.61, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "C.C.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(CC)NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO4", + "mw": 221.3, + "polararea": 86.63, + "xlogp": 1.58, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CC.CCC=O.O=CC(CCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 108.74, + "xlogp": 2.93, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231957_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231957_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..a0b142a1a4f96efe28f2bfeddbd877637cb30e25 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_231957_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,O=C(O)CCNCNCCOCCOCCOCCC(=O)O,322.36,-0.88,126.35,4,17 +1,1,O=C(O)CCCCCCCCCCC(=O)O,230.3,3.06,74.6,2,11 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,O=C(O)CCOCCOOCOCCO.O=C(O)CO,300.26,-1.54,151.98,4,12 +5,1,CCOCCCN(CCN1CCC(C(=O)O)CC1)CC(=O)O,316.4,0.6,90.31,2,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.CNCC(=O)O.O=CO,151.16,-0.37,86.63,3,2 +9,0,CCC.NCCCC(C(=O)O)C(=O)O,205.25,0.93,100.62,3,5 +10,0,CN.O=C(O)CCCC(=O)O,163.17,-0.1,100.62,3,4 +11,0,O=C(O)NCCCCCCNC(=O)O,204.23,1.08,98.66,4,7 +12,1,CCCCOCCCC(CCOCCCCCCC(=O)O)C(=O)O,346.46,3.73,93.06,2,18 +13,0,O=C(O)CC(=O)O.O=C1CCCCCCCCCN1,273.33,1.78,103.7,3,2 +14,0,,0.0,0.0,0.0,0,0 +15,0,C.C.CC(=O)O.CC(=O)O,152.19,1.45,74.6,2,0 +16,0,CC=O.O=C(O)CC(=O)O,148.11,-0.25,91.67,2,2 +17,0,CC(C(=O)O)C(=O)O.CN,149.15,-0.63,100.62,3,2 +18,0,C.C.CCCCCCCCC(=O)O.CCOCCCCCCC(=O)O,364.57,6.15,83.83,2,15 +19,0,CC(=O)O.CC(CC=O)C(=O)O.CCCC,234.29,2.19,91.67,2,4 +20,0,NCC=O.O=CO.O=CO,151.12,-1.45,117.69,3,1 +21,0,C.CC(=O)O.CCC(C)C(=O)O,178.23,1.84,74.6,2,2 +22,0,CCOOC.O=C(O)C(CO)C(=O)O,210.18,-0.65,113.29,3,5 +23,0,CCOC.NCCOCCOO.O=C(O)CC(=O)O,285.29,-0.35,148.54,4,8 +24,0,CCCCC1(C=O)CCN1CC.COCCOCCC(=O)O.O=CO,363.45,1.66,113.37,2,11 +25,0,CCCNCNC(=O)O.O.O=CO,196.2,-0.91,130.16,4,4 +26,0,CC(=O)O.CC=C(CN)C(C(=O)O)=C(N)COCCOOC,320.34,-0.13,154.33,4,9 +27,0,C1COO1.CC(=O)O.CC=O.CCN.O=CO,255.27,-0.09,136.15,3,0 +28,0,CCO.O=C(O)CCCCOCCOCCOCC(=O)O,310.34,0.37,122.52,3,13 +29,0,CC(=O)O.CCOCCC(=O)O.CCOCCOCCNC(=O)CO,369.41,-0.26,151.62,4,12 +30,0,C.CCC=O.CNC(=O)O.O=CO,195.21,0.82,103.7,3,1 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,0,CC.CCOCCOCCOCC(OCCC(=O)O)C(=O)O,324.37,1.03,111.52,2,14 +33,0,CCCCC.CCOC(=O)O.O=CO,208.25,2.6,83.83,2,3 +34,0,C=Cc1ccc(OCC)cc1.O=C(O)CCCOCCOCC(=O)O,354.4,2.7,102.29,2,12 +35,0,CC.CCC.O=C(O)CC(=O)O,178.23,1.99,74.6,2,2 +36,0,O=C(O)COCCOCCOCCNC(=O)O,251.23,-0.61,114.32,3,11 +37,1,O=CCC(=O)NCCCC(C(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +38,0,CC.CNC(C)=O.O=CO.O=CO,195.22,0.18,103.7,3,0 +39,0,C.CCC(=O)O.CCCC(=O)O,178.23,1.99,74.6,2,3 +40,0,O=C(O)NCCNOCC(=O)C(=O)O,206.15,-1.57,124.96,4,7 +41,0,CCC(=O)O.CCOCCOCCOCCC(=O)O,280.32,1.01,102.29,2,11 +42,0,O=C(O)CO.O=C(O)CO,152.1,-1.87,115.06,4,2 +43,0,C=C.CC.O=CO.O=CO,150.17,1.23,74.6,2,0 +44,0,CCCCC.O=C(O)CCCCCN1CCC(C(=O)O)CC1,315.45,3.62,77.84,2,9 +45,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +46,0,CCC(=O)O.CCC(=O)O.CCNCO,223.27,0.51,106.86,4,4 +47,0,CC(CC(=O)O)C(=O)O.CNC(C)=O,205.21,-0.07,103.7,3,3 +48,0,CCC(=O)O.CCCOCNOCCNC(=O)O,266.29,0.64,117.12,4,9 +49,0,CC(=O)O.CC(=O)O.CN,151.16,-0.24,100.62,3,0 +50,0,CC(=O)NCCCCC(=O)O.CCCCC(=O)O,261.32,1.64,103.7,3,8 +51,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +52,0,CC=O.O=C(O)CCCOCC(=O)O,206.19,0.16,100.9,2,6 +53,0,CC(=O)O.CCCCC(=O)O,162.18,1.35,74.6,2,3 +54,0,CCCCCC(=O)O.O=CCCC(=O)O,218.25,1.7,91.67,2,7 +55,0,C.O=C(O)CCOCC(=O)O,164.16,0.2,83.83,2,5 +56,0,CCOCCOCCOCCN.O=C(O)CC(=O)O,281.3,-0.44,128.31,3,11 +57,0,CCOCCOCCOCCOCCN.N.O=CCC(=O)O.O=CO,372.42,-0.45,189.61,4,14 +58,0,CCO.NCCCCCNC(=O)O.O=CO,238.28,0.08,132.88,5,5 +59,0,CCNC1CC1O.O=CO.O=CO,193.2,-0.87,106.86,4,2 +60,0,CCCN.NC(=O)O.O=CO,166.18,-0.32,126.64,4,1 +61,0,CCOCCOC.O=C(O)CCCCCC(=O)O,264.32,1.78,93.06,2,10 +62,0,C.NCC(CC(=O)O)C(=O)O,163.17,-0.24,100.62,3,4 +63,0,C.CCO.O=CO.O=CO,154.16,0.04,94.83,3,0 +64,0,CCC(=O)O.CCCOCCOCCOCCOCCC(=O)O,338.4,1.42,111.52,2,15 +65,1,O=C(O)CCCCCCCCCC(=O)O,216.28,2.67,74.6,2,10 +66,0,CC.CC(=O)O.NCN.O=C(O)CC(=O)O,240.26,-0.48,163.94,5,2 +67,0,C.CC(=O)O.CCC(=O)O.N.N.O=CO,230.26,1.23,181.9,5,1 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNCN(CC(=O)O)C(C)C(=O)O,190.2,-0.98,89.87,3,6 +70,0,CCCCc1ccn(C)n1.CCOC(CC(=O)O)C(=O)O,300.35,1.71,101.65,2,8 +71,0,CCCCC(=O)O.CCCCCNC(C)=O.COCCOCC(=O)O,365.47,2.31,122.16,3,12 +72,1,CC(C)OCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,5 +73,0,CN1CCC(C(=O)O)CC1.O=C(O)CCCCCOC1CCNCC1,358.48,1.81,99.1,3,8 +74,0,CCC(=O)O.CCOCCOC.CCOCCOCC(=O)O,326.39,1.27,111.52,2,11 +75,0,CCOCCOC.NC(C(=O)O)C(=O)O,223.22,-0.85,119.08,3,6 +76,0,C.CC(N)(C(=O)O)C(=O)O,149.15,-0.49,100.62,3,2 +77,0,C.CC.O.O=CO.O=CO,156.18,0.24,106.1,2,0 +78,0,CCC(=O)N=CCOCC(=O)O.CCCO.O=C(O)CO,309.32,-0.45,153.72,4,7 +79,0,CNC.O=C(O)CC(=O)O,149.15,-0.62,86.63,3,2 +80,0,C.COCCOC(=O)O.O.O=CC(=O)O,228.2,-0.59,141.63,2,4 +81,0,CC(=O)O.CCOCCNC(=O)CC(=O)O,235.24,-0.3,112.93,3,6 +82,0,CNC(C)=O.COC.O=CO.O=CO,211.21,-0.58,112.93,3,0 +83,1,COCCOCCNCCC(C(=O)O)C(=O)O,249.26,-0.59,105.09,3,11 +84,0,O=C(O)NCCOCCNC(=O)O,192.17,-0.46,107.89,4,6 +85,0,CC(=O)O.CCCC(=O)O,148.16,0.96,74.6,2,2 +86,0,C.O=C(O)CNCC(=O)O,149.15,-0.62,86.63,3,4 +87,0,CCC(=O)NCCCC(=O)O.O=C(O)COCCO,279.29,-0.54,133.16,4,9 +88,0,NC(=O)CCC(=O)O.O=C(O)CO,193.15,-1.6,137.92,4,4 +89,0,C.CCC.O=C(O)CC(=O)O,164.2,1.6,74.6,2,2 +90,0,C.CCC.O=C(O)c1cc2c3cc1C(C(=O)O)N23,251.28,3.03,77.61,2,2 +91,0,C=CCCC(=O)O.CNC(=O)C(=O)O,203.19,-0.15,103.7,3,3 +92,0,CCOCCC(=O)O.O=C(O)OCCOCCOO,284.26,0.68,131.75,3,10 +93,0,,0.0,0.0,0.0,0,0 +94,0,C.CC.CCOCC(C)O.O=C(O)CC(=O)O,254.32,1.61,104.06,3,5 +95,0,,0.0,0.0,0.0,0,0 +96,1,CC(OCCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +97,0,C.C.O=C(O)CCC(=O)O,150.17,1.21,74.6,2,3 +98,0,C.CC(=O)O.CCC(CC)NCC(=O)O,221.3,1.58,86.63,3,5 +99,0,CC.CCC=O.O=CC(CCCCCCC(=O)O)C(=O)O,304.38,2.93,108.74,2,10 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_232602_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_232602_final.json new file mode 100644 index 0000000000000000000000000000000000000000..bdb197734a967c40bc8449e29403cbfcf93fcd06 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_232602_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "CCOCC1OCC12OCC2N1CCN(O)C(C)(CCN)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H29N3O4", + "mw": 315.41, + "polararea": 80.42, + "xlogp": -0.33, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "C.COC(CCOCCO)C1OCC1OC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O5", + "mw": 236.31, + "polararea": 57.15, + "xlogp": 0.45, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CCCC(=O)N(O)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO2", + "mw": 147.22, + "polararea": 40.54, + "xlogp": 1.66, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "C.CC=NC1NC(=O)C1C=CC=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C10H16N2O2", + "mw": 196.25, + "polararea": 61.69, + "xlogp": 1.41, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "NCC1OCOCCOCONCOCCOC2=CC21", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C12H22N2O6", + "mw": 290.32, + "polararea": 93.43, + "xlogp": -0.68, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 1 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.C=C1CC(CC)CN1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N", + "mw": 141.26, + "polararea": 3.24, + "xlogp": 2.5, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.C1CCNCCNC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22N2", + "mw": 146.28, + "polararea": 24.06, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "CC1CC2C(C)C12CN(C)N=[N+](C)[O-]", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C10H19N3O", + "mw": 197.28, + "polararea": 41.67, + "xlogp": 1.72, + "heavycnt": 14, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "C.C=CC(CN)CC(N)C=N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C8H19N3", + "mw": 157.26, + "polararea": 75.89, + "xlogp": 0.75, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C=C1C(CCCCCCC)c2ccc(cc2)CN1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H27N", + "mw": 257.42, + "polararea": 3.24, + "xlogp": 5.09, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 6 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "OCC1CCCNCCC12C=CC=CC2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO", + "mw": 207.32, + "polararea": 32.26, + "xlogp": 1.87, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.C.C.CC=O.O=CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O3", + "mw": 152.23, + "polararea": 54.37, + "xlogp": 1.29, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CC(C)CC1C(O)N1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO", + "mw": 145.25, + "polararea": 23.24, + "xlogp": 1.3, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.C=CCC(C)CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24O", + "mw": 148.29, + "polararea": 20.23, + "xlogp": 3.1, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.C.CCCCCCCCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H29NO", + "mw": 179.35, + "polararea": 57.52, + "xlogp": 2.75, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCC(=N)CONC=C(C)CO.N=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17N3O3", + "mw": 203.24, + "polararea": 106.26, + "xlogp": 1.17, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.C.CN(C)C1C[N+]1([O-])C=O.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C8H22N2O3", + "mw": 194.27, + "polararea": 63.6, + "xlogp": 0.24, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CCC12CCN(C=COCCC(C)C1)CC2.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H28N2O", + "mw": 240.39, + "polararea": 47.47, + "xlogp": 3.56, + "heavycnt": 17, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.C=CN1CC(C2CC2CC)C1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N", + "mw": 181.32, + "polararea": 3.24, + "xlogp": 3.13, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCNC1CCC1CCN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18N2", + "mw": 142.25, + "polararea": 38.05, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "N.N=C(CNCC(O)ON)NCC=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17N5O3", + "mw": 207.23, + "polararea": 155.46, + "xlogp": -2.29, + "heavycnt": 14, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CCCC(CCOC)OC.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO2", + "mw": 177.29, + "polararea": 44.48, + "xlogp": 1.41, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "C.CCCC1C(C)C2=C(OCNC=O)C(=O)N21", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O3", + "mw": 240.3, + "polararea": 58.64, + "xlogp": 1.21, + "heavycnt": 17, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "C.C.CNCC(C)OCCCCN1CNC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H31N3O", + "mw": 233.4, + "polararea": 36.53, + "xlogp": 1.48, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.C.CCC[N+]([O-])(CCO)OCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25NO3", + "mw": 195.3, + "polararea": 52.52, + "xlogp": 1.93, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "C.CCC(CCCCN)C(C)=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO", + "mw": 173.3, + "polararea": 43.09, + "xlogp": 2.37, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CCC(CN(C)C1CCCCC1)=S(=O)(CC)C(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H33NOS", + "mw": 287.51, + "polararea": 20.31, + "xlogp": 3.55, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CCCC.COC.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18O3", + "mw": 150.22, + "polararea": 46.53, + "xlogp": 1.77, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCCCC(C)(CC)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O", + "mw": 144.26, + "polararea": 9.23, + "xlogp": 2.99, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 5 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "C.CN(C)C(CCCN1CCOCC1)C1CCCCCN1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H39N3O", + "mw": 313.53, + "polararea": 18.95, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C.COC(O)C(C)CCC=CC(N)=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO3", + "mw": 203.28, + "polararea": 72.55, + "xlogp": 1.05, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "C.CCCCN(C)CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23N", + "mw": 145.29, + "polararea": 3.24, + "xlogp": 2.76, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C=C(C)N(C)CC(CC)C(=CCCCCC)CO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO", + "mw": 253.43, + "polararea": 23.47, + "xlogp": 3.98, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CC.CC.CCN.N.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H29N3", + "mw": 155.33, + "polararea": 96.02, + "xlogp": 2.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C=NOCC1(OCC)CC1OCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H20N2O3", + "mw": 204.27, + "polararea": 66.07, + "xlogp": 0.74, + "heavycnt": 14, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CC.CC(C)C=O.CC=O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O3", + "mw": 164.25, + "polararea": 65.64, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CCOC(CC)CCC1=C(OC)CO1.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O4", + "mw": 232.32, + "polararea": 47.92, + "xlogp": 2.08, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CCN(N)CC(COC)CC(C)=O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20N2O2", + "mw": 188.27, + "polararea": 55.56, + "xlogp": 0.42, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCNC(COC)OC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H21NO3", + "mw": 167.25, + "polararea": 61.99, + "xlogp": 0.03, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C.CCC(CC)C(C)C(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H26", + "mw": 158.33, + "polararea": 0.0, + "xlogp": 4.35, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC(C)C.CCOC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO2", + "mw": 153.27, + "polararea": 75.73, + "xlogp": 1.65, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CC1CC(N)C(C(C)C2CC2)N(C)CCN(C)CCCC(=O)N1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H36N4O", + "mw": 324.51, + "polararea": 61.6, + "xlogp": 1.28, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "C.C.C=CCC1CCN(CC)CCC1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31N", + "mw": 213.41, + "polararea": 3.24, + "xlogp": 4.2, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C=C.N=c1ccn(CCCOCCO)[nH]1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N3O2", + "mw": 213.28, + "polararea": 74.03, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "C.COCCC(OCC1C#CCO1)c1nccn1CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H22N2O4", + "mw": 282.34, + "polararea": 65.74, + "xlogp": 0.97, + "heavycnt": 20, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.C.CCC(OOC)N1CC1CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N2O2", + "mw": 192.3, + "polararea": 47.49, + "xlogp": 1.22, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.CCCC(O)CN1CC1CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO", + "mw": 173.3, + "polararea": 23.24, + "xlogp": 1.88, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "C.C.C.C.CCNC(C)=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO", + "mw": 151.29, + "polararea": 29.1, + "xlogp": 2.69, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.C=CC(=O)NNCC.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17N3O", + "mw": 147.22, + "polararea": 76.13, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCCCCC(C)N(COCC)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO2", + "mw": 217.35, + "polararea": 21.7, + "xlogp": 3.2, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CCN(CC)C1C=CC(C)(OC)CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO", + "mw": 197.32, + "polararea": 12.47, + "xlogp": 2.45, + "heavycnt": 14, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=CC1CCCN(CC(C)O)C1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO", + "mw": 185.31, + "polararea": 23.47, + "xlogp": 1.9, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "C.C.C.CC.CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30", + "mw": 150.35, + "polararea": 0.0, + "xlogp": 4.99, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CCCC(C)(C)C(N)O.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20N2O", + "mw": 148.25, + "polararea": 81.25, + "xlogp": 1.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CCCCCCCCCC(N)Nc1ccc(O)cc1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O", + "mw": 264.41, + "polararea": 58.28, + "xlogp": 4.23, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.C=C(CC)NCCC.C=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO", + "mw": 159.27, + "polararea": 29.1, + "xlogp": 2.36, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C=C(C)C(C)(CCC)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O", + "mw": 142.24, + "polararea": 9.23, + "xlogp": 2.77, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C=C(C)CC(C)C(CC)=NN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2", + "mw": 154.26, + "polararea": 38.38, + "xlogp": 2.31, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CCOCC1CNC(C(C)c2ccccc2)C1(CC)CC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H31NO", + "mw": 289.46, + "polararea": 21.26, + "xlogp": 4.22, + "heavycnt": 21, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 7 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_232602_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_232602_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..71232ea3cc7b851e3ef3e93fc54333f17fb6546a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_232602_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,CCOCC1OCC12OCC2N1CCN(O)C(C)(CCN)C1,315.41,-0.33,80.42,2,6 +1,0,C.COC(CCOCCO)C1OCC1OC,236.31,0.45,57.15,1,8 +2,0,C.CCCC(=O)N(O)CC,147.22,1.66,40.54,1,3 +3,0,C.CC=NC1NC(=O)C1C=CC=CO,196.25,1.41,61.69,2,3 +4,0,NCC1OCOCCOCONCOCCOC2=CC21,290.32,-0.68,93.43,2,1 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,C.C=C1CC(CC)CN1C,141.26,2.5,3.24,0,1 +8,0,C.C.C1CCNCCNC1,146.28,1.23,24.06,2,0 +9,0,CC1CC2C(C)C12CN(C)N=[N+](C)[O-],197.28,1.72,41.67,0,3 +10,0,C.C=CC(CN)CC(N)C=N,157.26,0.75,75.89,3,5 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,C=C1C(CCCCCCC)c2ccc(cc2)CN1C,257.42,5.09,3.24,0,6 +14,0,OCC1CCCNCCC12C=CC=CC2,207.32,1.87,32.26,2,1 +15,0,,0.0,0.0,0.0,0,0 +16,0,C.C.C.CC=O.O=CCO,152.23,1.29,54.37,1,1 +17,0,C.CC(C)CC1C(O)N1C,145.25,1.3,23.24,1,2 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.C.C.C=CCC(C)CO,148.29,3.1,20.23,1,3 +21,0,C.C.CCCCCCCCN.O,179.35,2.75,57.52,1,6 +22,0,CCC(=N)CONC=C(C)CO.N=O,203.24,1.17,106.26,4,6 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,C.C.CN(C)C1C[N+]1([O-])C=O.CO,194.27,0.24,63.6,1,2 +26,0,,0.0,0.0,0.0,0,0 +27,0,CCC12CCN(C=COCCC(C)C1)CC2.N,240.39,3.56,47.47,1,1 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,C.C=CN1CC(C2CC2CC)C1C,181.32,3.13,3.24,0,3 +31,0,CCNC1CCC1CCN,142.25,0.72,38.05,2,4 +32,0,,0.0,0.0,0.0,0,0 +33,0,N.N=C(CNCC(O)ON)NCC=O,207.23,-2.29,155.46,6,7 +34,0,,0.0,0.0,0.0,0,0 +35,0,CCCC(CCOC)OC.CN,177.29,1.41,44.48,1,6 +36,0,C.CCCC1C(C)C2=C(OCNC=O)C(=O)N21,240.3,1.21,58.64,1,6 +37,0,C.C.CNCC(C)OCCCCN1CNC1,233.4,1.48,36.53,2,8 +38,0,C.C.CCC[N+]([O-])(CCO)OCC,195.3,1.93,52.52,1,6 +39,0,C.CCC(CCCCN)C(C)=O,173.3,2.37,43.09,1,6 +40,0,,0.0,0.0,0.0,0,0 +41,0,CCC(CN(C)C1CCCCC1)=S(=O)(CC)C(C)C,287.51,3.55,20.31,0,6 +42,0,CCCC.COC.O=CO,150.22,1.77,46.53,1,1 +43,0,CCCCC(C)(CC)OC,144.26,2.99,9.23,0,5 +44,0,C.CN(C)C(CCCN1CCOCC1)C1CCCCCN1C,313.53,2.54,18.95,0,6 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,C.COC(O)C(C)CCC=CC(N)=O,203.28,1.05,72.55,2,6 +48,0,,0.0,0.0,0.0,0,0 +49,0,C.CCCCN(C)CCC,145.29,2.76,3.24,0,5 +50,0,C=C(C)N(C)CC(CC)C(=CCCCCC)CO,253.43,3.98,23.47,1,10 +51,0,C.CC.CC.CCN.N.N,155.33,2.98,96.02,3,0 +52,0,C.C=NOCC1(OCC)CC1OCN,204.27,0.74,66.07,1,7 +53,0,CC.CC(C)C=O.CC=O.O,164.25,1.25,65.64,0,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,CCOC(CC)CCC1=C(OC)CO1.CO,232.32,2.08,47.92,1,7 +59,0,CCN(N)CC(COC)CC(C)=O,188.27,0.42,55.56,1,7 +60,0,C.CCNC(COC)OC.O,167.25,0.03,61.99,1,5 +61,0,,0.0,0.0,0.0,0,0 +62,0,C.CCC(CC)C(C)C(C)C,158.33,4.35,0.0,0,4 +63,0,CC(C)C.CCOC.N.O,153.27,1.65,75.73,1,1 +64,0,CC1CC(N)C(C(C)C2CC2)N(C)CCN(C)CCCC(=O)N1,324.51,1.28,61.6,2,2 +65,0,C.C.C=CCC1CCN(CC)CCC1C,213.41,4.2,3.24,0,3 +66,0,,0.0,0.0,0.0,0,0 +67,0,C=C.N=c1ccn(CCCOCCO)[nH]1,213.28,0.5,74.03,3,6 +68,0,C.COCCC(OCC1C#CCO1)c1nccn1CO,282.34,0.97,65.74,1,8 +69,0,C.C.CCC(OOC)N1CC1CN,192.3,1.22,47.49,1,5 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,C.CCCC(O)CN1CC1CC,173.3,1.88,23.24,1,5 +73,0,,0.0,0.0,0.0,0,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,C.C.C.C.CCNC(C)=O,151.29,2.69,29.1,1,1 +77,0,C.C=CC(=O)NNCC.N,147.22,0.61,76.13,3,3 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,CCCCCCC(C)N(COCC)OC,217.35,3.2,21.7,0,10 +81,0,,0.0,0.0,0.0,0,0 +82,0,CCN(CC)C1C=CC(C)(OC)CC1,197.32,2.45,12.47,0,4 +83,0,,0.0,0.0,0.0,0,0 +84,0,C.C=CC1CCCN(CC(C)O)C1,185.31,1.9,23.47,1,3 +85,0,C.C.C.CC.CCC(C)C,150.35,4.99,0.0,0,1 +86,0,CCCC(C)(C)C(N)O.N,148.25,1.25,81.25,3,3 +87,0,CCCCCCCCCC(N)Nc1ccc(O)cc1,264.41,4.23,58.28,3,10 +88,0,,0.0,0.0,0.0,0,0 +89,0,C.C=C(CC)NCCC.C=O,159.27,2.36,29.1,1,4 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,C=C(C)C(C)(CCC)OC,142.24,2.77,9.23,0,4 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,C=C(C)CC(C)C(CC)=NN,154.26,2.31,38.38,1,4 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,CCOCC1CNC(C(C)c2ccccc2)C1(CC)CC,289.46,4.22,21.26,1,7 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_232622_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_232622_final.json new file mode 100644 index 0000000000000000000000000000000000000000..54f8c48dd3f97f7c8b080fdc6a0a0a5ab6b8eed8 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_232622_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CCC(CC)CCCC(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O", + "mw": 158.28, + "polararea": 20.23, + "xlogp": 2.97, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 6 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.CC(N)C(C)C(C)CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 46.25, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCNCC(O)=COO.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 81.95, + "xlogp": 0.09, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.C=O.COCCCCNC(C)=O.NCCC1CCN1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H33N3O3", + "mw": 291.44, + "polararea": 93.45, + "xlogp": 0.7, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.C.CCCNC.CCCNCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H38N2O", + "mw": 226.45, + "polararea": 44.29, + "xlogp": 3.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.C.C=C=O.C=CCOO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O3", + "mw": 148.2, + "polararea": 46.53, + "xlogp": 1.94, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.CCCC.CCCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO", + "mw": 151.29, + "polararea": 57.52, + "xlogp": 1.97, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "C.CCCOC(C)=COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O2", + "mw": 146.23, + "polararea": 18.46, + "xlogp": 2.56, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C.C=CC.CCCCC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24O", + "mw": 148.29, + "polararea": 31.5, + "xlogp": 3.2, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 2 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.C.C.C.C.C.C=C(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H32", + "mw": 152.37, + "polararea": 0.0, + "xlogp": 5.4, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "C.C.C#CCOC.C=C1C=COCC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O2", + "mw": 198.31, + "polararea": 18.46, + "xlogp": 3.01, + "heavycnt": 14, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC1CCC1C.CCNN=NN(C)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H26N4", + "mw": 214.36, + "polararea": 39.99, + "xlogp": 2.88, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.C.C.C=C.CC.COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H28O", + "mw": 152.32, + "polararea": 9.23, + "xlogp": 4.0, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C.C#CN.C=CNC.OCCC=NOCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23N3O3", + "mw": 233.31, + "polararea": 100.1, + "xlogp": -0.16, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCCC.CCOCCOCCOCCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H34O4", + "mw": 266.42, + "polararea": 36.92, + "xlogp": 3.15, + "heavycnt": 18, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.C.C.CCCO.O.O=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H22O4", + "mw": 158.24, + "polararea": 85.87, + "xlogp": 1.54, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C.C.C.CC.CC.CNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H31N", + "mw": 153.35, + "polararea": 12.03, + "xlogp": 3.8, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CCC.CCC(C)CO.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO", + "mw": 149.28, + "polararea": 55.23, + "xlogp": 2.6, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.C.C1CCC2(C1)CO2.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 47.53, + "xlogp": 2.76, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C#C.CC(C)O.CNCC(C)n1ccnn1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H26N4O", + "mw": 242.37, + "polararea": 62.97, + "xlogp": 1.33, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C=C(C=C(OC)C(=C)OO)NC.CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO3", + "mw": 201.27, + "polararea": 50.72, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.CC.CCCC.NCOCCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H31NO2", + "mw": 209.37, + "polararea": 55.48, + "xlogp": 2.77, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CCC(N)=O.CCCO.CO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H21NO4", + "mw": 183.25, + "polararea": 115.05, + "xlogp": -0.95, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CCC=O.CCCCCC1CC1(C)CC(=O)NCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO2", + "mw": 269.43, + "polararea": 46.17, + "xlogp": 3.71, + "heavycnt": 19, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "C.CCCCOCCOC.COCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H28O4", + "mw": 224.34, + "polararea": 47.92, + "xlogp": 1.71, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.CCC.CCC1OCCOC(C)OC1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30O3", + "mw": 234.38, + "polararea": 27.69, + "xlogp": 3.62, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.C.CC1(C)CC1O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O2", + "mw": 152.28, + "polararea": 51.73, + "xlogp": 1.86, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.CC=CCCCOC.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22O2", + "mw": 162.27, + "polararea": 29.46, + "xlogp": 2.23, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.C.C=NC.CCCCO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO2", + "mw": 167.29, + "polararea": 64.09, + "xlogp": 1.54, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCN.CNCCC(C)OC.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25N3O", + "mw": 179.31, + "polararea": 82.28, + "xlogp": 0.76, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C=NCC(OC)C(C)CCNC.CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H30N2O", + "mw": 218.38, + "polararea": 33.62, + "xlogp": 2.61, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "C.CC1CN(C=O)CCN1C.CCOCC.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H32N2O3", + "mw": 264.41, + "polararea": 53.01, + "xlogp": 1.07, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.CC.CCCON(C)C.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H26N2O", + "mw": 166.31, + "polararea": 47.47, + "xlogp": 2.71, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "C.CC.CCC1(C)CN2CN3CC21CC3=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H26N2O", + "mw": 226.36, + "polararea": 23.55, + "xlogp": 2.32, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCCNCC.CCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2", + "mw": 148.29, + "polararea": 38.05, + "xlogp": 1.61, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.CCCCC(CC=O)NN=O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20N2O3", + "mw": 192.26, + "polararea": 90.03, + "xlogp": 1.22, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCCC1CC1CN1CC2=C(CCCCNC(O)C1)CC2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O", + "mw": 292.47, + "polararea": 35.5, + "xlogp": 2.91, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCCC.CCCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24O", + "mw": 148.29, + "polararea": 9.23, + "xlogp": 3.49, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CCC(=O)N(C)C(C)C(O)CO.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22N2O3", + "mw": 206.29, + "polararea": 86.79, + "xlogp": -0.83, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.C.C.CC.CCC=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H26O", + "mw": 150.31, + "polararea": 20.23, + "xlogp": 4.4, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 1 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_232622_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_232622_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..31e81a22f331c716cd373f8150d56b47d1f042fa --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_232622_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,CCC(CC)CCCC(C)O,158.28,2.97,20.23,1,6 +6,0,,0.0,0.0,0.0,0,0 +7,0,,0.0,0.0,0.0,0,0 +8,0,,0.0,0.0,0.0,0,0 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,,0.0,0.0,0.0,0,0 +15,0,,0.0,0.0,0.0,0,0 +16,0,C.CC(N)C(C)C(C)CO,147.26,1.23,46.25,2,3 +17,0,CCNCC(O)=COO.CO,165.19,0.09,81.95,4,4 +18,0,,0.0,0.0,0.0,0,0 +19,0,C.C=O.COCCCCNC(C)=O.NCCC1CCN1,291.44,0.7,93.45,3,7 +20,0,C.C.C.C.CCCNC.CCCNCO,226.45,3.1,44.29,3,5 +21,0,C.C.C=C=O.C=CCOO,148.2,1.94,46.53,1,2 +22,0,C.CCCC.CCCN.O,151.29,1.97,57.52,1,2 +23,0,C.CCCOC(C)=COC,146.23,2.56,18.46,0,4 +24,0,C.C=CC.CCCCC.O,148.29,3.2,31.5,0,2 +25,0,C.C.C.C.C.C.C=C(C)C,152.37,5.4,0.0,0,0 +26,0,C.C.C#CCOC.C=C1C=COCC1,198.31,3.01,18.46,0,1 +27,0,CC1CCC1C.CCNN=NN(C)CC,214.36,2.88,39.99,1,4 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,C.C.C.C=C.CC.COC,152.32,4.0,9.23,0,0 +31,0,,0.0,0.0,0.0,0,0 +32,0,,0.0,0.0,0.0,0,0 +33,0,,0.0,0.0,0.0,0,0 +34,0,C.C#CN.C=CNC.OCCC=NOCO,233.31,-0.16,100.1,4,5 +35,0,,0.0,0.0,0.0,0,0 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,C.CCCC.CCOCCOCCOCCOC,266.42,3.15,36.92,0,11 +44,0,,0.0,0.0,0.0,0,0 +45,0,,0.0,0.0,0.0,0,0 +46,0,C.C.C.CCCO.O.O=O,158.24,1.54,85.87,1,1 +47,0,C.C.C.CC.CC.CNC,153.35,3.8,12.03,1,0 +48,0,,0.0,0.0,0.0,0,0 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,CCC.CCC(C)CO.N,149.28,2.6,55.23,2,2 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,C.C.C1CCC2(C1)CO2.N,147.26,2.76,47.53,1,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,C.C#C.CC(C)O.CNCC(C)n1ccnn1,242.37,1.33,62.97,2,3 +60,0,C=C(C=C(OC)C(=C)OO)NC.CC,201.27,2.28,50.72,2,5 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,C.CC.CCCC.NCOCCCO,209.37,2.77,55.48,2,5 +64,0,CCC(N)=O.CCCO.CO.O,183.25,-0.95,115.05,3,2 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,CCC=O.CCCCCC1CC1(C)CC(=O)NCC,269.43,3.71,46.17,1,8 +68,0,C.CCCCOCCOC.COCCO,224.34,1.71,47.92,1,8 +69,0,C.CCC.CCC1OCCOC(C)OC1C,234.38,3.62,27.69,0,1 +70,0,C.C.C.CC1(C)CC1O.O,152.28,1.86,51.73,1,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,C.CC=CCCCOC.CO,162.27,2.23,29.46,1,4 +73,0,,0.0,0.0,0.0,0,0 +74,0,C.C.C=NC.CCCCO.O,167.29,1.54,64.09,1,2 +75,0,,0.0,0.0,0.0,0,0 +76,0,CCN.CNCCC(C)OC.N,179.31,0.76,82.28,3,4 +77,0,,0.0,0.0,0.0,0,0 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.C=NCC(OC)C(C)CCNC.CC,218.38,2.61,33.62,1,7 +82,0,,0.0,0.0,0.0,0,0 +83,0,C.CC1CN(C=O)CCN1C.CCOCC.CO,264.41,1.07,53.01,1,3 +84,0,C.CC.CCCON(C)C.N,166.31,2.71,47.47,1,3 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,C.CC.CCC1(C)CN2CN3CC21CC3=O,226.36,2.32,23.55,0,1 +91,0,C.CCCNCC.CCN,148.29,1.61,38.05,2,3 +92,0,,0.0,0.0,0.0,0,0 +93,0,C.CCCCC(CC=O)NN=O.O,192.26,1.22,90.03,1,7 +94,0,CCCC1CC1CN1CC2=C(CCCCNC(O)C1)CC2,292.47,2.91,35.5,2,4 +95,0,,0.0,0.0,0.0,0,0 +96,0,C.CCCC.CCCOC,148.29,3.49,9.23,0,3 +97,0,,0.0,0.0,0.0,0,0 +98,0,CCC(=O)N(C)C(C)C(O)CO.CN,206.29,-0.83,86.79,3,4 +99,0,C.C.C.CC.CCC=CO,150.31,4.4,20.23,1,1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233132_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233132_final.json new file mode 100644 index 0000000000000000000000000000000000000000..b67fed6bc0b70449f0f6721855596ca923900299 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233132_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "CO.CONC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO6", + "mw": 169.13, + "polararea": 116.09, + "xlogp": -0.88, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CC.CCN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO4", + "mw": 193.24, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "O=C(O)CC1C=CCCCCCCN1.O=C(O)CCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO5", + "mw": 301.38, + "polararea": 106.86, + "xlogp": 1.78, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCC.CCCC(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O5", + "mw": 208.25, + "polararea": 94.83, + "xlogp": 1.35, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CCC(=O)O.O=CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCC(C)C.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CC.O=C(O)CCCCCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O4", + "mw": 260.37, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CC(=O)NCCNCCNC(=O)O.O=C(O)c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O5", + "mw": 311.34, + "polararea": 127.76, + "xlogp": 0.36, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.C#CC(=O)O.O=C(O)CNCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 106.86, + "xlogp": -1.01, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "C.CC(CCOCCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O5", + "mw": 206.24, + "polararea": 83.83, + "xlogp": 1.22, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "N.N.O=CCCC1C(CCCCCCC(=O)O)C1C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O5", + "mw": 304.39, + "polararea": 161.67, + "xlogp": 2.66, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "C.CCNCCCNC(=O)CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O5", + "mw": 318.41, + "polararea": 115.73, + "xlogp": 1.47, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.COCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O6", + "mw": 210.23, + "polararea": 104.06, + "xlogp": 0.54, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "C.CC(=O)O.CC(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CC.CCCC(=O)NOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 112.93, + "xlogp": 1.24, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.N.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 126.67, + "xlogp": -0.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 83.83, + "xlogp": 0.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(=O)O.N.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12N2O4", + "mw": 152.15, + "polararea": 135.62, + "xlogp": -0.72, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CCCCCC.N.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO4", + "mw": 207.27, + "polararea": 109.6, + "xlogp": 2.29, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "NCCC1CCCC1.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 100.62, + "xlogp": 1.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "C=C(N)CCC(C(=O)O)C(C)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 132.12, + "xlogp": -0.16, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC(=O)O.CC=O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CC.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CC(=O)O.CCOC(C)=CC=C(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 83.83, + "xlogp": 2.05, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C#C.CCOCCO.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 104.06, + "xlogp": 0.2, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(CCC(=O)O)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 111.9, + "xlogp": 0.34, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "CC(=O)O.CC(N)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CC(OCCOCCN)C(=O)O.NCCC1C=NC(C(=O)O)=C1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O6", + "mw": 331.37, + "polararea": 157.46, + "xlogp": -0.54, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "C=CC(=CC=CCCCCCCC(=O)O)CCCC.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H33NO4", + "mw": 339.48, + "polararea": 100.62, + "xlogp": 4.3, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "COCNOCCNCCOC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O8", + "mw": 310.3, + "polararea": 135.58, + "xlogp": -0.74, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 14 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "C.CCC(=O)O.N.O=CNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18N2O5", + "mw": 210.23, + "polararea": 138.7, + "xlogp": 0.1, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC.CC.CC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22O4", + "mw": 194.27, + "polararea": 74.6, + "xlogp": 2.62, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCCCCN1CCN1C(=O)O.CCN.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25N3O4", + "mw": 263.34, + "polararea": 107.1, + "xlogp": 1.05, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC(=O)O.CCCCCC(CC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O4", + "mw": 218.29, + "polararea": 74.6, + "xlogp": 2.77, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18O4", + "mw": 166.22, + "polararea": 74.6, + "xlogp": 1.84, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "COCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 104.06, + "xlogp": -1.02, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CCOC(CCCCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O6", + "mw": 248.27, + "polararea": 93.06, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC.CCC(CN)C(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25NO4", + "mw": 235.32, + "polararea": 100.62, + "xlogp": 1.95, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CCC(=O)O.CCOC(COCCN)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO6", + "mw": 251.28, + "polararea": 119.08, + "xlogp": -0.07, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.NCCS.O=CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO5S", + "mw": 239.29, + "polararea": 117.69, + "xlogp": 0.02, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CCCC.CCCCC.O=C(O)CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H32O4", + "mw": 276.42, + "polararea": 74.6, + "xlogp": 4.72, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CN.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H15NO5", + "mw": 157.17, + "polararea": 132.12, + "xlogp": -1.21, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "CCCCCCC(=O)O.CCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O4", + "mw": 260.37, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.C=CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(=O)O.CCC1(C(=O)O)CCN(CN)CC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 103.86, + "xlogp": 0.57, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C=C.CCC(=O)O.COCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.02, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.O=C(O)CCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O4", + "mw": 204.27, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C=CC(=CC)C(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 1.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "CCC(=O)O.CCCOC(COCCOCCOCC)OCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32O9", + "mw": 368.42, + "polararea": 120.75, + "xlogp": 1.39, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CC.CCOCCOCC(=O)O.O=C(O)CCOCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28O8", + "mw": 312.36, + "polararea": 122.52, + "xlogp": 0.62, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CCC(=O)O.CNCNCc1ncccc1C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19N3O4", + "mw": 269.3, + "polararea": 111.55, + "xlogp": 0.53, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "C.CCCCC.CO.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H24O5", + "mw": 224.3, + "polararea": 94.83, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "CC(=O)NCCC(=O)O.O=C(O)C1CCN1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 115.73, + "xlogp": -0.97, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CC(=O)O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.99, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "CCC(C)(CCCC(=O)O)C(=O)O.CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 94.83, + "xlogp": 1.35, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.CC(=O)O.CC=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.19, + "polararea": 74.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(=O)NCCNC1CNC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17N3O5", + "mw": 259.26, + "polararea": 127.76, + "xlogp": -2.02, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCC(=O)O.COC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.CC.CC.N.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO4", + "mw": 197.27, + "polararea": 109.6, + "xlogp": 2.4, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCN.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO4", + "mw": 177.2, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O5", + "mw": 236.31, + "polararea": 91.67, + "xlogp": 2.58, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "COC(=O)O.O=Cc1cn(COC(=O)O)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9N3O7", + "mw": 247.16, + "polararea": 140.84, + "xlogp": 0.05, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 3 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "COCCC(=O)O.COCCNCCCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25NO7", + "mw": 295.33, + "polararea": 122.16, + "xlogp": 0.01, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=C(O)CCCCCOCCOCCOCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 20 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCCCN.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 117.69, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CCCCCCCCCC(=O)O.NCCCCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H41NO4", + "mw": 359.55, + "polararea": 100.62, + "xlogp": 5.36, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 17 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "N=NN(CCOCCO)C(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16N4O7", + "mw": 268.23, + "polararea": 186.6, + "xlogp": -1.28, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.39, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CNC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 106.86, + "xlogp": -0.81, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)NCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 103.7, + "xlogp": 1.64, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCCCC(C)=CCNC(C)=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO5", + "mw": 317.43, + "polararea": 103.7, + "xlogp": 3.22, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C#CCCOCCOCCOCC.O=C(O)COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O8", + "mw": 320.34, + "polararea": 111.52, + "xlogp": 0.25, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "O=C(O)C(CCC1CCCCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 109.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "CC(N)C(C(=O)O)=C(N)CCC(=O)O.CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O5", + "mw": 248.28, + "polararea": 146.87, + "xlogp": -0.51, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "COCCCC(=O)O.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO5", + "mw": 193.2, + "polararea": 109.85, + "xlogp": -0.47, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C#CCNC(C)=O.O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO5", + "mw": 299.37, + "polararea": 103.7, + "xlogp": 2.03, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CCCC=O.O=C(O)CCCCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O6", + "mw": 250.29, + "polararea": 111.9, + "xlogp": 1.31, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CC.CC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "C#CCC(=O)O.CCOCCCCCCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O6", + "mw": 302.37, + "polararea": 93.06, + "xlogp": 2.17, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CC.CC(=O)O.CCOCC(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO5", + "mw": 211.26, + "polararea": 118.83, + "xlogp": 1.39, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233132_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233132_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..3c1ca684547f084ae6ebf8ef667f98a4019d46ff --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233132_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,CO.CONC(=O)O.O=CO,169.13,-0.88,116.09,4,1 +1,0,CC.CCN.O=C(O)CCC(=O)O,193.24,0.93,100.62,3,3 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,0,O=C(O)CC1C=CCCCCCCN1.O=C(O)CCCO,301.38,1.78,106.86,4,5 +4,0,CCC.CCCC(=O)O.O=C(O)CO,208.25,1.35,94.83,3,3 +5,0,CCC(=O)O.O=CCC(=O)O,162.14,0.14,91.67,2,3 +6,0,CCC(C)C.O=C(O)CCC(=O)O,190.24,1.99,74.6,2,4 +7,0,CC.O=C(O)CCCCCCCCCCC(=O)O,260.37,4.08,74.6,2,11 +8,0,CC(=O)NCCNCCNC(=O)O.O=C(O)c1ccccc1,311.34,0.36,127.76,5,7 +9,0,C.C#CC(=O)O.O=C(O)CNCCO,205.21,-1.01,106.86,4,4 +10,0,C.CC(CCOCCC(=O)O)C(=O)O,206.24,1.22,83.83,2,7 +11,0,N.N.O=CCCC1C(CCCCCCC(=O)O)C1C(=O)O,304.39,2.66,161.67,4,11 +12,0,C.CCNCCCNC(=O)CCCCCC(C(=O)O)C(=O)O,318.41,1.47,115.73,4,13 +13,0,,0.0,0.0,0.0,0,0 +14,0,CC(=O)O.CCCC(=O)O.COCO,210.23,0.54,104.06,3,3 +15,0,,0.0,0.0,0.0,0,0 +16,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,0,C.CC(=O)O.CC(C)C(=O)O,164.2,1.45,74.6,2,1 +19,0,,0.0,0.0,0.0,0,0 +20,0,CC.CCCC(=O)NOC(=O)O.O=CO,223.22,1.24,112.93,3,2 +21,0,C.N.O=CC(=O)O.O=CO,153.13,-0.23,126.67,3,1 +22,0,C.COC.O=CO.O=CO,154.16,0.3,83.83,2,0 +23,0,CCC(=O)O.CCC(=O)O,148.16,0.96,74.6,2,2 +24,0,CC(=O)O.N.NCC(=O)O,152.15,-0.72,135.62,4,1 +25,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +26,0,CCCCCC.N.O=C(O)CC(=O)O,207.27,2.29,109.6,3,5 +27,0,NCCC1CCCC1.O=C(O)CC(=O)O,217.26,1.07,100.62,3,4 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,0,C=C(N)CCC(C(=O)O)C(C)C(=O)O.O,219.24,-0.16,132.12,3,6 +30,0,CCC(=O)O.CCC(=O)O,148.16,0.96,74.6,2,2 +31,0,CC(=O)O.CC=O.CCCCCC(=O)O,220.26,1.95,91.67,2,4 +32,0,C.CC.CC(=O)O.O=CO,152.19,1.45,74.6,2,0 +33,0,CC(=O)O.CCOC(C)=CC=C(C)C(=O)O,230.26,2.05,83.83,2,4 +34,0,C#C.CCOCCO.O=C(O)CCC(=O)O,234.25,0.2,104.06,3,6 +35,1,CC(CCC(=O)O)=C(C(=O)O)C(=O)O,202.16,0.34,111.9,3,5 +36,0,CC(=O)O.CC(N)C(=O)O,149.15,-0.49,100.62,3,1 +37,0,,0.0,0.0,0.0,0,0 +38,0,CC(OCCOCCN)C(=O)O.NCCC1C=NC(C(=O)O)=C1,331.37,-0.54,157.46,4,10 +39,0,C=CC(=CC=CCCCCCCC(=O)O)CCCC.NCC(=O)O,339.48,4.3,100.62,3,13 +40,1,COCNOCCNCCOC(CCOC(=O)O)C(=O)O,310.3,-0.74,135.58,4,14 +41,0,C.CCC(=O)O.N.O=CNCC(=O)O,210.23,0.1,138.7,4,4 +42,0,CC.CC.CC.O=C(O)CC(=O)O,194.27,2.62,74.6,2,2 +43,0,CCCCCN1CCN1C(=O)O.CCN.O=CO,263.34,1.05,107.1,3,4 +44,0,CC(=O)O.CCCCCC(CC)C(=O)O,218.29,2.77,74.6,2,6 +45,0,C.C.CC(=O)O.CCC(=O)O,166.22,1.84,74.6,2,1 +46,0,COCO.O=CO.O=CO,154.12,-1.02,104.06,3,1 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,CCOC(CCCCCOCC(=O)O)C(=O)O,248.27,1.14,93.06,2,11 +49,0,CC.CCC(CN)C(=O)O.CCCC(=O)O,235.32,1.95,100.62,3,5 +50,0,CCC(=O)O.CCOC(COCCN)C(=O)O,251.28,-0.07,119.08,3,8 +51,0,CC(=O)O.NCCS.O=CCCC(=O)O,239.29,0.02,117.69,4,4 +52,0,CCCC.CCCCC.O=C(O)CCCCC(=O)O,276.42,4.72,74.6,2,8 +53,0,C.CN.O.O=CO.O=CO,157.17,-1.21,132.12,3,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,CCCCCCC(=O)O.CCCCCCC(=O)O,260.37,4.08,74.6,2,10 +57,0,C.C=CC.O=CO.O=CO,150.17,1.23,74.6,2,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,CC(=O)O.CCC1(C(=O)O)CCN(CN)CC1,246.31,0.57,103.86,3,3 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,0,C=C.CCC(=O)O.COCCOCC(=O)O,236.26,1.02,93.06,2,6 +63,0,C.O=C(O)CCCCCCCC(=O)O,204.27,2.52,74.6,2,8 +64,0,C=CC(=CC)C(=O)O.CC(=O)O,172.18,1.29,74.6,2,2 +65,0,CCC(=O)O.CCCOC(COCCOCCOCC)OCC(=O)O,368.42,1.39,120.75,2,16 +66,0,CC.CCOCCOCC(=O)O.O=C(O)CCOCCO,312.36,0.62,122.52,3,11 +67,0,CCC(=O)O.CNCNCc1ncccc1C(=O)O,269.3,0.53,111.55,4,6 +68,0,C.CCCCC.CO.O=C(O)CC(=O)O,224.3,1.99,94.83,3,4 +69,0,CC(=O)NCCC(=O)O.O=C(O)C1CCN1,232.24,-0.97,115.73,4,4 +70,0,C.C.CC(=O)O.NC(=O)O,153.18,0.99,100.62,3,0 +71,0,CCC(C)(CCCC(=O)O)C(=O)O.CO,220.26,1.35,94.83,3,6 +72,0,C.CC(=O)O.CC=CC(=O)O,162.19,1.37,74.6,2,1 +73,1,O=C(O)CCC(=O)NCCNC1CNC1C(=O)O,259.26,-2.02,127.76,5,8 +74,0,CCC(=O)O.COC(=O)O.O,168.14,-0.03,115.33,2,1 +75,0,C.CC.CC.N.O=C(O)CC(=O)O,197.27,2.4,109.6,3,2 +76,0,CCN.O=C(O)CCCC(=O)O,177.2,0.29,100.62,3,4 +77,0,CC.CC(=O)O.CCCCCC=O.O=CO,236.31,2.58,91.67,2,4 +78,0,COC(=O)O.O=Cc1cn(COC(=O)O)nn1,247.16,0.05,140.84,2,3 +79,0,COCCC(=O)O.COCCNCCCC=O.O=CO,295.33,0.01,122.16,3,10 +80,1,O=C(O)CCCCCOCCOCCOCCOCCOCC(=O)O,366.41,0.8,120.75,2,20 +81,0,CCCCCCN.O=CC(=O)O.O=CO,221.25,0.5,117.69,3,5 +82,0,CCCCCCCCCC(=O)O.NCCCCCCCCCC(=O)O,359.55,5.36,100.62,3,17 +83,0,N=NN(CCOCCO)C(N)=O.O=CO.O=CO,268.23,-1.28,186.6,5,6 +84,0,C.C=CC.N.O=CO.O=CO,167.21,1.39,109.6,3,0 +85,0,CNC(=O)O.CO.O=CO,153.13,-0.81,106.86,4,0 +86,0,CC(=O)O.CCC(=O)NCCCCCCC(=O)O,261.32,1.64,103.7,3,8 +87,0,CN.O=C(O)CCC(=O)O,149.15,-0.49,100.62,3,3 +88,0,CC(=O)O.CCC(=O)O.CCCCCC(C)=CCNC(C)=O,317.43,3.22,103.7,3,7 +89,0,C#CCCOCCOCCOCC.O=C(O)COCC(=O)O,320.34,0.25,111.52,2,13 +90,1,O=C(O)C(CCC1CCCCCC1)C(=O)O,228.29,2.52,74.6,2,5 +91,0,C.CC.N.O=CO.O=CO,155.19,1.23,109.6,3,0 +92,0,CC(N)C(C(=O)O)=C(N)CCC(=O)O.CCO,248.28,-0.51,146.87,5,5 +93,0,COCCCC(=O)O.NCC(=O)O,193.2,-0.47,109.85,3,5 +94,0,C#CCNC(C)=O.O=C(O)CCCCCCCCC(=O)O,299.37,2.03,103.7,3,10 +95,0,CCCC=O.O=C(O)CCCCCO.O=CO,250.29,1.31,111.9,3,7 +96,0,CC.CC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,2 +97,0,C#CCC(=O)O.CCOCCCCCCOCCC(=O)O,302.37,2.17,93.06,2,12 +98,0,CC.CC(=O)O.CCOCC(=O)O.N,211.26,1.39,118.83,3,3 +99,0,CCCC.O=CO.O=CO,150.17,1.21,74.6,2,1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233217_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233217_final.json new file mode 100644 index 0000000000000000000000000000000000000000..ca7b073ff2d56b6853107d8300c06fead8cc0715 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233217_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C=C1C=CC1=COCCCN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO", + "mw": 151.21, + "polararea": 35.25, + "xlogp": 1.36, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CCC1CCCC(C)OCC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O", + "mw": 156.27, + "polararea": 9.23, + "xlogp": 2.99, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCCC(NCC)C(O)N(C)C.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N2O2", + "mw": 192.3, + "polararea": 67.0, + "xlogp": -0.18, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CC(C)C1(C)CCC2C(=O)CCCc3cn2c1n3", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O", + "mw": 246.35, + "polararea": 34.89, + "xlogp": 3.04, + "heavycnt": 18, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCCCCCCCCCC12CC3=CC1=S(CC)C=C32.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C20H35NS", + "mw": 321.57, + "polararea": 35.0, + "xlogp": 6.76, + "heavycnt": 22, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 11 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "CCCCCC1COC1(CO)COC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O3", + "mw": 202.29, + "polararea": 38.69, + "xlogp": 1.59, + "heavycnt": 14, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "C=C=O.CCNCCC(=CC(C)O)CNCCN(N)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H32N4O2", + "mw": 300.45, + "polararea": 90.62, + "xlogp": 0.08, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CCCC(CO)(N(C)O)N(C)C(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H24N2O2", + "mw": 204.31, + "polararea": 46.94, + "xlogp": 1.14, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.N=C1NOC1CCC=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O2", + "mw": 144.17, + "polararea": 62.18, + "xlogp": 0.48, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.COC(N)C(C)C(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 35.25, + "xlogp": 1.85, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCN(CCO)COO.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 73.16, + "xlogp": -0.64, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "C.CCNCC(CC)OCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO", + "mw": 161.29, + "polararea": 21.26, + "xlogp": 2.05, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.COCCNCCCC1NNc2ccc(cc2N)O1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N4O2", + "mw": 282.39, + "polararea": 80.57, + "xlogp": 1.56, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.C.C=C=O.C=CCOO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O3", + "mw": 148.2, + "polararea": 46.53, + "xlogp": 1.94, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC(C)CC(C)(C)CN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 57.52, + "xlogp": 1.19, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "CCCOC(C)=COCC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O2", + "mw": 144.21, + "polararea": 18.46, + "xlogp": 2.31, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C.C=CCC(C)C(C)C.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22O", + "mw": 146.27, + "polararea": 31.5, + "xlogp": 2.67, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.C.C.C.C.CC=CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30", + "mw": 150.35, + "polararea": 0.0, + "xlogp": 5.15, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "C.CCON=CC(C)=CCOC1CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO2", + "mw": 199.29, + "polararea": 30.82, + "xlogp": 2.77, + "heavycnt": 14, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CCCNN=CNC1(COC)CCC1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23N3O", + "mw": 213.32, + "polararea": 45.65, + "xlogp": 1.33, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.C.C.C=C.CCCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H26O", + "mw": 150.31, + "polararea": 9.23, + "xlogp": 3.75, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "COC(C=O)OCCC1CCCCN1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO3", + "mw": 215.29, + "polararea": 38.77, + "xlogp": 1.05, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "C=CC(C)C(C=C1N=C=CCCO1)=CC=O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H15NO2", + "mw": 217.27, + "polararea": 38.66, + "xlogp": 2.42, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C.C=C1COC(C#CN)(C(O)CC(C)O)O1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 84.94, + "xlogp": -0.07, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCCN1CCOCCCCCCN(C)CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H34N2O", + "mw": 258.45, + "polararea": 15.71, + "xlogp": 2.86, + "heavycnt": 18, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "C.CC(OC(F)C(F)F)C(C)(C)CCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21F3O2", + "mw": 230.27, + "polararea": 29.46, + "xlogp": 3.0, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CCC(C)C(C)(N)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO", + "mw": 159.27, + "polararea": 35.25, + "xlogp": 1.78, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.C.CCC(C)O.O.O=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O4", + "mw": 156.22, + "polararea": 85.87, + "xlogp": 1.29, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C.C.CCN(C)CC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25N", + "mw": 147.31, + "polararea": 3.24, + "xlogp": 2.87, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CCCC(C)(CC)CC.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23N", + "mw": 145.29, + "polararea": 35.0, + "xlogp": 3.77, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.C.NC1CCC2(CO2)C1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO", + "mw": 145.25, + "polararea": 38.55, + "xlogp": 1.54, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CNC1CC1(C)C12CCN1C(C(C)O)COC2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H24N2O2", + "mw": 240.35, + "polararea": 44.73, + "xlogp": 0.21, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C=C(NC)C(CC)=C(OC)C(=C)OO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO3", + "mw": 199.25, + "polararea": 50.72, + "xlogp": 2.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C=C(NCOC)C(C)CCO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO2", + "mw": 159.23, + "polararea": 41.49, + "xlogp": 0.71, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C.C=C1C=NCON(CCOC)C(OC)=N1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N3O3", + "mw": 229.28, + "polararea": 55.65, + "xlogp": 1.06, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CCOC(N)(C(O)CC)C(C)C(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25NO2", + "mw": 203.33, + "polararea": 55.48, + "xlogp": 1.74, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CCC(N)=C1C(CCO)NN1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17N3O", + "mw": 171.24, + "polararea": 61.52, + "xlogp": -0.23, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "CC1CCC2C#CCN3CC(N4CCCC4)OC4(CN(CCC14)C2)C3", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C21H33N3O", + "mw": 343.52, + "polararea": 18.95, + "xlogp": 1.86, + "heavycnt": 25, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CCCCC(=O)NC(C)C1CCCCC2CC21CO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO2", + "mw": 267.41, + "polararea": 49.33, + "xlogp": 2.87, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC(O)C(C)C(C)CCCN(C)CCO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO2", + "mw": 217.35, + "polararea": 43.7, + "xlogp": 1.34, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.CCCCC(OCCO)OC(C)CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30O3", + "mw": 234.38, + "polararea": 38.69, + "xlogp": 3.35, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CCC1(C)C(=O)C1O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O2", + "mw": 146.23, + "polararea": 37.3, + "xlogp": 1.62, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "NC1C=C(O)C1CCC1(O)CCCCC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO2", + "mw": 211.3, + "polararea": 66.48, + "xlogp": 1.86, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.COCCC1C=C(C)OC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O2", + "mw": 158.24, + "polararea": 18.46, + "xlogp": 2.21, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.C=NCC(O)C(C)CC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO2", + "mw": 163.26, + "polararea": 64.09, + "xlogp": 0.91, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CNC(N)CC(C)(CCN)NC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22N4", + "mw": 174.29, + "polararea": 76.1, + "xlogp": -0.79, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.C.CCNCC1CCC1OC1OOC1=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO4", + "mw": 233.31, + "polararea": 56.79, + "xlogp": 1.48, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "C.CNC(=O)C1(N(CCN)CCO)COC1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25N3O3", + "mw": 247.34, + "polararea": 87.82, + "xlogp": -1.22, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C=NCC(C(C)CCC)C1CCNC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28N2", + "mw": 212.38, + "polararea": 24.39, + "xlogp": 2.99, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CCCOCCOC1COC2CNCC[N+]([O-])(C(C)=O)C2COC1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32N2O6", + "mw": 360.45, + "polararea": 89.08, + "xlogp": 0.44, + "heavycnt": 25, + "hbonddonor": 1, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "C.CCOCC1(O)CC(C)OCN1C(CC)=NO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H26N2O4", + "mw": 262.35, + "polararea": 74.52, + "xlogp": 1.61, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CC.CCCCN(CC)CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N2", + "mw": 160.3, + "polararea": 29.26, + "xlogp": 2.05, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "COCC(O)=C(C)OC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 70.19, + "xlogp": 0.24, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "C.CCC1N(C(C)=O)CN2NCCC12CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25N3O", + "mw": 227.35, + "polararea": 35.58, + "xlogp": 1.58, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCCN(CC)C(C)N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22N2", + "mw": 146.28, + "polararea": 29.26, + "xlogp": 1.66, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.CCCC(ON)C(CC)CO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25NO3", + "mw": 195.3, + "polararea": 86.98, + "xlogp": 0.88, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "NCCC(O)N1CCC(CN2CCCC(=C3CNO3)C2)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N4O2", + "mw": 296.42, + "polararea": 73.99, + "xlogp": -0.14, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CCC(C)(C)C(=O)COC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O2", + "mw": 144.21, + "polararea": 26.3, + "xlogp": 1.64, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CC(C)CNC(C)N(O)C(O)CCN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23N3O2", + "mw": 205.3, + "polararea": 81.75, + "xlogp": -0.06, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.C.CC=C(O)C=COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O2", + "mw": 146.23, + "polararea": 29.46, + "xlogp": 2.88, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233217_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233217_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..111f22c9a0b21418089390158786a3067e281f28 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233217_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C=C1C=CC1=COCCCN,151.21,1.36,35.25,1,4 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,CCC1CCCC(C)OCC1,156.27,2.99,9.23,0,1 +6,0,CCCC(NCC)C(O)N(C)C.O,192.3,-0.18,67.0,2,6 +7,0,CC(C)C1(C)CCC2C(=O)CCCc3cn2c1n3,246.35,3.04,34.89,0,1 +8,0,CCCCCCCCCCCC12CC3=CC1=S(CC)C=C32.N,321.57,6.76,35.0,1,11 +9,0,,0.0,0.0,0.0,0,0 +10,0,CCCCCC1COC1(CO)COC,202.29,1.59,38.69,1,7 +11,0,C=C=O.CCNCCC(=CC(C)O)CNCCN(N)CC,300.45,0.08,90.62,4,11 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,CCCC(CO)(N(C)O)N(C)C(C)C,204.31,1.14,46.94,2,6 +15,0,C.N=C1NOC1CCC=O,144.17,0.48,62.18,2,3 +16,0,C.COC(N)C(C)C(C)C,147.26,1.85,35.25,1,3 +17,0,CCN(CCO)COO.CO,167.2,-0.64,73.16,3,5 +18,0,C.CCNCC(CC)OCC,161.29,2.05,21.26,1,6 +19,0,C.COCCNCCCC1NNc2ccc(cc2N)O1,282.39,1.56,80.57,4,7 +20,0,,0.0,0.0,0.0,0,0 +21,0,C.C.C=C=O.C=CCOO,148.2,1.94,46.53,1,2 +22,0,CC(C)CC(C)(C)CN.O,147.26,1.19,57.52,1,3 +23,0,CCCOC(C)=COCC,144.21,2.31,18.46,0,5 +24,0,C.C=CCC(C)C(C)C.O,146.27,2.67,31.5,0,3 +25,0,C.C.C.C.C.CC=CCC,150.35,5.15,0.0,0,1 +26,0,C.CCON=CC(C)=CCOC1CC1,199.29,2.77,30.82,0,6 +27,0,CCCNN=CNC1(COC)CCC1C,213.32,1.33,45.65,2,7 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,C.C.C.C=C.CCCOC,150.31,3.75,9.23,0,2 +31,0,COC(C=O)OCCC1CCCCN1C,215.29,1.05,38.77,0,6 +32,0,,0.0,0.0,0.0,0,0 +33,0,C=CC(C)C(C=C1N=C=CCCO1)=CC=O,217.27,2.42,38.66,0,4 +34,0,C.C=C1COC(C#CN)(C(O)CC(C)O)O1,229.28,-0.07,84.94,3,3 +35,0,,0.0,0.0,0.0,0,0 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,C.CCCN1CCOCCCCCCN(C)CC1,258.45,2.86,15.71,0,2 +44,0,C.CC(OC(F)C(F)F)C(C)(C)CCO,230.27,3.0,29.46,1,6 +45,0,CCC(C)C(C)(N)C(C)OC,159.27,1.78,35.25,1,4 +46,0,C.C.CCC(C)O.O.O=O,156.22,1.29,85.87,1,1 +47,0,C.C.CCN(C)CC(C)C,147.31,2.87,3.24,0,3 +48,0,,0.0,0.0,0.0,0,0 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,CCCC(C)(CC)CC.N,145.29,3.77,35.0,1,4 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,C.C.NC1CCC2(CO2)C1,145.25,1.54,38.55,1,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,CNC1CC1(C)C12CCN1C(C(C)O)COC2,240.35,0.21,44.73,2,3 +60,0,C=C(NC)C(CC)=C(OC)C(=C)OO,199.25,2.03,50.72,2,6 +61,0,C=C(NCOC)C(C)CCO,159.23,0.71,41.49,2,6 +62,0,C.C=C1C=NCON(CCOC)C(OC)=N1,229.28,1.06,55.65,0,3 +63,0,CCOC(N)(C(O)CC)C(C)C(C)C,203.33,1.74,55.48,2,6 +64,0,CCC(N)=C1C(CCO)NN1C,171.24,-0.23,61.52,3,3 +65,0,CC1CCC2C#CCN3CC(N4CCCC4)OC4(CN(CCC14)C2)C3,343.52,1.86,18.95,0,1 +66,0,,0.0,0.0,0.0,0,0 +67,0,CCCCC(=O)NC(C)C1CCCCC2CC21CO,267.41,2.87,49.33,2,6 +68,0,CC(O)C(C)C(C)CCCN(C)CCO,217.35,1.34,43.7,2,8 +69,0,C.CCCCC(OCCO)OC(C)CCC,234.38,3.35,38.69,1,10 +70,0,C.C.CCC1(C)C(=O)C1O,146.23,1.62,37.3,1,1 +71,0,NC1C=C(O)C1CCC1(O)CCCCC1,211.3,1.86,66.48,3,3 +72,0,C.COCCC1C=C(C)OC1,158.24,2.21,18.46,0,3 +73,0,,0.0,0.0,0.0,0,0 +74,0,C.C=NCC(O)C(C)CC.O,163.26,0.91,64.09,1,4 +75,0,,0.0,0.0,0.0,0,0 +76,0,CNC(N)CC(C)(CCN)NC,174.29,-0.79,76.1,4,6 +77,0,C.C.CCNCC1CCC1OC1OOC1=O,233.31,1.48,56.79,1,5 +78,0,C.CNC(=O)C1(N(CCN)CCO)COC1C,247.34,-1.22,87.82,3,6 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.C=NCC(C(C)CCC)C1CCNC1,212.38,2.99,24.39,1,6 +82,0,CCCOCCOC1COC2CNCC[N+]([O-])(C(C)=O)C2COC1C,360.45,0.44,89.08,1,6 +83,0,C.CCOCC1(O)CC(C)OCN1C(CC)=NO,262.35,1.61,74.52,2,4 +84,0,CC.CCCCN(CC)CN,160.3,2.05,29.26,1,5 +85,0,COCC(O)=C(C)OC.O,150.17,0.24,70.19,1,3 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,C.CCC1N(C(C)=O)CN2NCCC12CC,227.35,1.58,35.58,1,2 +91,0,C.CCCN(CC)C(C)N,146.28,1.66,29.26,1,4 +92,0,,0.0,0.0,0.0,0,0 +93,0,C.CCCC(ON)C(CC)CO.O,195.3,0.88,86.98,2,6 +94,0,NCCC(O)N1CCC(CN2CCCC(=C3CNO3)C2)C1,296.42,-0.14,73.99,3,5 +95,0,,0.0,0.0,0.0,0,0 +96,0,CCC(C)(C)C(=O)COC,144.21,1.64,26.3,0,4 +97,0,,0.0,0.0,0.0,0,0 +98,0,CC(C)CNC(C)N(O)C(O)CCN,205.3,-0.06,81.75,4,7 +99,0,C.C.CC=C(O)C=COC,146.23,2.88,29.46,1,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233232_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233232_final.json new file mode 100644 index 0000000000000000000000000000000000000000..c110fc575bcf685a87b607a0b4337b9cc771d4db --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233232_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC.CCCC.COO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O2", + "mw": 152.28, + "polararea": 29.46, + "xlogp": 3.57, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "COCCOCCOCCOCCNC(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25NO5", + "mw": 251.32, + "polararea": 69.18, + "xlogp": -0.39, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CCCCC.CCO.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H27NO", + "mw": 165.32, + "polararea": 46.25, + "xlogp": 2.41, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCCCCCOCCOCCOC.COCCOCCOC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H42O7", + "mw": 370.53, + "polararea": 86.88, + "xlogp": 2.11, + "heavycnt": 25, + "hbonddonor": 0, + "hbondacc": 6, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C=C.CC1CC1C=O.CO.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO2", + "mw": 177.29, + "polararea": 72.3, + "xlogp": 2.05, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CNC1C(C)C1CCOC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO", + "mw": 143.23, + "polararea": 21.26, + "xlogp": 0.88, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCCCCCCCC(=O)C(=O)NCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO2", + "mw": 229.36, + "polararea": 46.17, + "xlogp": 3.08, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.CC12CC13CCC(=O)N23", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C8H13NO", + "mw": 139.2, + "polararea": 20.08, + "xlogp": 1.16, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C=CC.CCCCN1CCCCO1.CNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H34N2O", + "mw": 246.44, + "polararea": 24.5, + "xlogp": 3.48, + "heavycnt": 17, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.C.CCCCOC.CN.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28N2O", + "mw": 168.32, + "polararea": 70.25, + "xlogp": 2.44, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.COCCO.COCCOC(CCCOCCOCCO)COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H40O8", + "mw": 372.5, + "polararea": 95.84, + "xlogp": 0.73, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "O=C1COC2OOCCOC2CCCOCCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 75.25, + "xlogp": -0.4, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 6, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C=CC=C(N=C)NCC.CCCNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23N3", + "mw": 197.33, + "polararea": 36.42, + "xlogp": 1.94, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.C.CC(C)C(N)CCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2", + "mw": 148.29, + "polararea": 52.04, + "xlogp": 1.59, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CC.CCOC12CCC(C1)C(C)C2", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O", + "mw": 184.32, + "polararea": 9.23, + "xlogp": 3.63, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "C=C.CNO.O=CC1CCCC(=O)NC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O3", + "mw": 216.28, + "polararea": 78.43, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.CCCCCOO.CCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO3", + "mw": 183.29, + "polararea": 86.98, + "xlogp": 1.44, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "C#CC.CCNCC(=O)NCCN1CC2C(CC)C2(C)C1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31N3O", + "mw": 293.46, + "polararea": 44.37, + "xlogp": 1.33, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CCCCC1(C)CC1CN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO", + "mw": 159.27, + "polararea": 57.52, + "xlogp": 1.34, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "CCCCOCCCCCC(O)(CC)C(C)CC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H34O2", + "mw": 258.45, + "polararea": 29.46, + "xlogp": 4.55, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NNCCCCNN=S", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N4S", + "mw": 164.28, + "polararea": 62.44, + "xlogp": 0.1, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC=CC=C(C)C(=O)C1CCCCOC1.CCCCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO2", + "mw": 281.44, + "polararea": 52.32, + "xlogp": 3.64, + "heavycnt": 20, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C.C.C.C.C.CN=CNN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C7H27N3", + "mw": 153.31, + "polararea": 50.41, + "xlogp": 2.29, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.C.C.CC.CCC(=O)NCCCN.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H36N2O2", + "mw": 240.43, + "polararea": 75.35, + "xlogp": 2.4, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C.C.CCC.CCO.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H31NO2", + "mw": 173.34, + "polararea": 86.73, + "xlogp": 2.66, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CCC.CCO.CCO.O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28O4", + "mw": 188.31, + "polararea": 103.46, + "xlogp": 0.4, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.C=NC.C=O.CNCCN1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H28N4O", + "mw": 232.37, + "polararea": 56.73, + "xlogp": -0.12, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C.C.C.C.C=C1CN1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H27N", + "mw": 149.32, + "polararea": 3.01, + "xlogp": 3.63, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C.CCCCCCC1CCCC(CC)=C1NC.O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H37NO2", + "mw": 275.48, + "polararea": 75.03, + "xlogp": 3.63, + "heavycnt": 19, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 7 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.C.C.CC=C(C)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H32", + "mw": 164.38, + "polararea": 0.0, + "xlogp": 5.54, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.C.CCC.CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H28", + "mw": 148.33, + "polararea": 0.0, + "xlogp": 4.74, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "C.C.CCC.COCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O2", + "mw": 152.28, + "polararea": 29.46, + "xlogp": 2.31, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CC(C)N.COC1C=C1C.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO2", + "mw": 161.24, + "polararea": 66.75, + "xlogp": 0.49, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.C.CC(=O)C=O.CCc1cccc(C)c1.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO2", + "mw": 255.4, + "polararea": 60.16, + "xlogp": 3.18, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "C.C.C.CCCC(=O)NC.CCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H32N2O2", + "mw": 212.38, + "polararea": 86.62, + "xlogp": 1.58, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C.NCCNC(=O)CCCC=O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N2O3", + "mw": 208.3, + "polararea": 103.69, + "xlogp": -0.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.C.CC(N)=C(N)O.CCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O2", + "mw": 166.27, + "polararea": 92.5, + "xlogp": 0.92, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.C.CC=O.CCNOC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO3", + "mw": 169.26, + "polararea": 69.83, + "xlogp": 0.81, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.C=CN(C)CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21N", + "mw": 143.27, + "polararea": 3.24, + "xlogp": 2.74, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.CC(O)CC(O)C(N)=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO3", + "mw": 165.23, + "polararea": 83.55, + "xlogp": -0.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233232_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233232_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..34dd204bb87ebdb9c30dd505ccfcd828707be43c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233232_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,C.CC.CCCC.COO,152.28,3.57,29.46,1,1 +3,0,COCCOCCOCCOCCNC(C)O,251.32,-0.39,69.18,2,13 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,C.CCCCC.CCO.CN,165.32,2.41,46.25,2,2 +8,0,CCCCCCCOCCOCCOC.COCCOCCOC.O,370.53,2.11,86.88,0,18 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,C.C=C.CC1CC1C=O.CO.N,177.29,2.05,72.3,2,1 +14,0,CNC1C(C)C1CCOC,143.23,0.88,21.26,1,4 +15,0,,0.0,0.0,0.0,0,0 +16,0,,0.0,0.0,0.0,0,0 +17,0,C.CCCCCCCCC(=O)C(=O)NCC,229.36,3.08,46.17,1,9 +18,0,,0.0,0.0,0.0,0,0 +19,0,C.CC12CC13CCC(=O)N23,139.2,1.16,20.08,0,0 +20,0,C.C=CC.CCCCN1CCCCO1.CNC,246.44,3.48,24.5,1,3 +21,0,,0.0,0.0,0.0,0,0 +22,0,C.C.CCCCOC.CN.N,168.32,2.44,70.25,2,3 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,C.COCCO.COCCOC(CCCOCCOCCO)COC,372.5,0.73,95.84,2,17 +26,0,O=C1COC2OOCCOC2CCCOCCN1,261.27,-0.4,75.25,1,0 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,,0.0,0.0,0.0,0,0 +31,0,C=CC=C(N=C)NCC.CCCNC,197.33,1.94,36.42,2,6 +32,0,C.C.CC(C)C(N)CCN,148.29,1.59,52.04,2,3 +33,0,CC.CCOC12CCC(C1)C(C)C2,184.32,3.63,9.23,0,2 +34,0,,0.0,0.0,0.0,0,0 +35,0,C=C.CNO.O=CC1CCCC(=O)NC1,216.28,0.5,78.43,3,1 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,C.CCCCCOO.CCN.O,183.29,1.44,86.98,2,4 +39,0,,0.0,0.0,0.0,0,0 +40,0,C#CC.CCNCC(=O)NCCN1CC2C(CC)C2(C)C1,293.46,1.33,44.37,2,7 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,CCCCC1(C)CC1CN.O,159.27,1.34,57.52,1,4 +46,0,,0.0,0.0,0.0,0,0 +47,0,CCCCOCCCCCC(O)(CC)C(C)CC,258.45,4.55,29.46,1,12 +48,0,C.NNCCCCNN=S,164.28,0.1,62.44,3,6 +49,0,CC=CC=C(C)C(=O)C1CCCCOC1.CCCCN,281.44,3.64,52.32,1,5 +50,0,C.C.C.C.C.CN=CNN,153.31,2.29,50.41,2,1 +51,0,C.C.C.CC.CCC(=O)NCCCN.CO,240.43,2.4,75.35,3,4 +52,0,C.C.C.CCC.CCO.N.O,173.34,2.66,86.73,2,0 +53,0,C.CCC.CCO.CCO.O.O,188.31,0.4,103.46,2,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,C.C=NC.C=O.CNCCN1CCNCC1,232.37,-0.12,56.73,2,3 +59,0,C.C.C.C.C.C=C1CN1C,149.32,3.63,3.01,0,0 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,,0.0,0.0,0.0,0,0 +64,0,C.CCCCCCC1CCCC(CC)=C1NC.O.O,275.48,3.63,75.03,1,7 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,C.C.C.C.C.CC=C(C)CC,164.38,5.54,0.0,0,1 +68,0,,0.0,0.0,0.0,0,0 +69,0,C.C.CCC.CCC(C)C,148.33,4.74,0.0,0,1 +70,0,,0.0,0.0,0.0,0,0 +71,0,C.C.CCC.COCCO,152.28,2.31,29.46,1,2 +72,0,,0.0,0.0,0.0,0,0 +73,0,CC(C)N.COC1C=C1C.O,161.24,0.49,66.75,1,1 +74,0,,0.0,0.0,0.0,0,0 +75,0,C.C.CC(=O)C=O.CCc1cccc(C)c1.CN,255.4,3.18,60.16,1,2 +76,0,,0.0,0.0,0.0,0,0 +77,0,,0.0,0.0,0.0,0,0 +78,0,C.C.C.CCCC(=O)NC.CCN.O,212.38,1.58,86.62,2,2 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.C.NCCNC(=O)CCCC=O.O,208.3,-0.12,103.69,2,6 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,C.C.CC(N)=C(N)O.CCO,166.27,0.92,92.5,4,0 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,C.C.CC=O.CCNOC.O,169.26,0.81,69.83,1,2 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,C.C=CN(C)CCC(C)C,143.27,2.74,3.24,0,4 +97,0,,0.0,0.0,0.0,0,0 +98,0,C.C.CC(O)CC(O)C(N)=O,165.23,-0.12,83.55,3,3 +99,0,,0.0,0.0,0.0,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233752_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233752_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7712ebf918eb8e86678e23bfa0d5fd21121feeac --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233752_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CC(C(=O)O)C(=O)O.CCCCC.CCCCOCCOCCOC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H38O7", + "mw": 366.5, + "polararea": 102.29, + "xlogp": 3.45, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "C.CC.CCOCC.O=C(O)C(=CO)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O6", + "mw": 252.31, + "polararea": 104.06, + "xlogp": 2.3, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CC(=O)O.CC=O.CCC.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO5", + "mw": 223.27, + "polararea": 117.69, + "xlogp": 0.74, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCOCCCCC(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O6", + "mw": 292.37, + "polararea": 100.9, + "xlogp": 2.6, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CC.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 86.63, + "xlogp": 1.0, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "COCCOCCOC.O=C(O)OCCOCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O11", + "mw": 374.38, + "polararea": 150.21, + "xlogp": -0.3, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 9, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCCCOCC.O=C(O)CCCNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO5", + "mw": 249.31, + "polararea": 95.86, + "xlogp": 1.94, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "CCCCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CCC(=O)O.CCNC(=O)COCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 122.16, + "xlogp": -0.28, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "CCC(=O)NCC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 103.7, + "xlogp": 0.86, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCCC.O=C(O)CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30O5", + "mw": 266.38, + "polararea": 94.83, + "xlogp": 3.16, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "CCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": 0.36, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CC.CCCC(=O)NCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H25NO6", + "mw": 255.31, + "polararea": 135.2, + "xlogp": 0.53, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CCn1cc(C=O)nn1.NCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N4O5", + "mw": 246.22, + "polararea": 148.4, + "xlogp": -1.16, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 106.1, + "xlogp": 0.63, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.COCCOCCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO6", + "mw": 253.29, + "polararea": 119.08, + "xlogp": 0.18, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "O=C(O)CCCCCCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.9, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "C1CCNCC1.CCCN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H26N2O4", + "mw": 262.35, + "polararea": 112.65, + "xlogp": 1.05, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CCn1nnc(CO)c1C(=O)O.COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15N3O6", + "mw": 261.23, + "polararea": 134.77, + "xlogp": -0.79, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOCCOCCOCC(C(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O7", + "mw": 292.33, + "polararea": 102.29, + "xlogp": 0.87, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(=O)NCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.7, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CC=O.CCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O5", + "mw": 178.18, + "polararea": 91.67, + "xlogp": 0.78, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.Cc1cn(C)nn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15N3O4", + "mw": 205.21, + "polararea": 105.31, + "xlogp": 0.16, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CC.CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "C=CC.NC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 120.85, + "xlogp": -0.76, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C#CCCCCCCCC(=O)O.CCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O5", + "mw": 286.37, + "polararea": 83.83, + "xlogp": 2.93, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CCC(=O)O.CCCC=O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O6", + "mw": 224.25, + "polararea": 111.9, + "xlogp": 0.78, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "CCC1(CC)CCNCC1.O=CCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 103.7, + "xlogp": 1.93, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "CCCC(=O)CC.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CC.CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O4", + "mw": 176.21, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCn1cc(CCC(=O)O)nn1.O=CCOCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 161.07, + "xlogp": -0.77, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CCC(=O)O.CCC1=CC(OCCOCC(=O)O)CC=C1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O6", + "mw": 300.35, + "polararea": 93.06, + "xlogp": 2.25, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.CC=O.NCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO5", + "mw": 235.28, + "polararea": 117.69, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O.CCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO4", + "mw": 193.24, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CC.CCOCCNC(=O)CCC(=O)O.CCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H33NO8", + "mw": 367.44, + "polararea": 131.39, + "xlogp": 1.15, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CCOCCO.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO6", + "mw": 199.2, + "polararea": 139.06, + "xlogp": -0.42, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CC.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "NCCN.NCO.O=CCCNCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26N4O6", + "mw": 298.34, + "polararea": 201.99, + "xlogp": -2.86, + "heavycnt": 20, + "hbonddonor": 7, + "hbondacc": 8, + "rotbonds": 7 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCCCCC(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.55, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CCC.CCOCCOCC.O=C(O)COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28O7", + "mw": 296.36, + "polararea": 102.29, + "xlogp": 1.65, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CCO.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCCCC(=O)O.CCCCC(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H27NO4", + "mw": 237.34, + "polararea": 109.6, + "xlogp": 3.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.CCC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "C#CCOCC(OCC(OCCOCC)C(=O)O)C(=O)O.CC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O8", + "mw": 334.37, + "polararea": 111.52, + "xlogp": 0.64, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C1COCCO1.O=C(O)NCCOCCOCCOCCNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O9", + "mw": 368.38, + "polararea": 144.81, + "xlogp": -0.4, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "NCC(CCCCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 109.85, + "xlogp": 0.31, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "N.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 126.67, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "CC(N)=O.CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 117.69, + "xlogp": 0.84, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "CCC(=O)O.O=C(O)CN1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 89.87, + "xlogp": -0.54, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC=O.CCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O5", + "mw": 178.18, + "polararea": 91.67, + "xlogp": 0.78, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CC(=O)O.CCCCCCCC(=O)O.CCCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31NO4", + "mw": 277.4, + "polararea": 100.62, + "xlogp": 3.27, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "CC.CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CCC(CC=O)n1cc(CCC(=O)O)nn1.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O5", + "mw": 271.27, + "polararea": 122.38, + "xlogp": 0.54, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22O4", + "mw": 170.25, + "polararea": 74.6, + "xlogp": 2.34, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 1.13, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)C1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CCCC(=O)NCC(C(=O)O)C(=O)O.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 129.72, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "C.CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O6", + "mw": 170.16, + "polararea": 126.33, + "xlogp": -1.03, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.COCCOCCOC.O.O=C(O)N1CCN(C(=O)O)CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30N2O8", + "mw": 342.39, + "polararea": 140.27, + "xlogp": 0.07, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.C.CC(=O)O.Cc1cc(O)c(C(=O)O)cc1C", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 94.83, + "xlogp": 3.07, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CC(=O)O.CCN(CCCC(=O)O)C(=O)CCC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 111.98, + "xlogp": 0.77, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC.N.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 109.6, + "xlogp": 0.73, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "CCCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O4", + "mw": 204.27, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O4", + "mw": 154.21, + "polararea": 74.6, + "xlogp": 1.7, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "NCCC(=C(CC(=O)O)C(=O)O)C1COCCOCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO7", + "mw": 303.31, + "polararea": 128.31, + "xlogp": -0.38, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CC.O=CCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O5", + "mw": 206.24, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.NCC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO5", + "mw": 179.17, + "polararea": 117.69, + "xlogp": -0.67, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "CCCC.O=CCCCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26O5", + "mw": 262.35, + "polararea": 91.67, + "xlogp": 3.12, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CC(=O)O.CCOCCOCCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O7", + "mw": 266.29, + "polararea": 102.29, + "xlogp": 0.62, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CCC(CC(=O)O)C(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 109.6, + "xlogp": 0.73, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.CC.COCC(=O)O.NC(=O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO6", + "mw": 239.27, + "polararea": 126.92, + "xlogp": 0.33, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CCCN.O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18N2O5", + "mw": 210.23, + "polararea": 132.88, + "xlogp": -0.7, + "heavycnt": 14, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)C#CN1CCN(CC2OCC2OCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H18N2O6", + "mw": 298.3, + "polararea": 99.54, + "xlogp": -1.48, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.CCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "CCOCCC(=O)O.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO5", + "mw": 193.2, + "polararea": 109.85, + "xlogp": -0.47, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "NCCOCCNC(C(=O)O)C1(CC(=O)O)CCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25N3O5", + "mw": 303.36, + "polararea": 133.91, + "xlogp": -1.15, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "O=C(O)CCC(=O)O.c1nn2cc1CCCCCC2", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20N2O4", + "mw": 268.31, + "polararea": 92.42, + "xlogp": 1.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.O=C(O)C#CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.58, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C.CCNCC.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26N2O4", + "mw": 238.33, + "polararea": 112.65, + "xlogp": 0.76, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CCCNCC(=O)O.CCN(C)N=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21N3O4", + "mw": 247.29, + "polararea": 102.23, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO6", + "mw": 209.2, + "polararea": 123.93, + "xlogp": -1.44, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CC.CC1CO1.NC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 144.65, + "xlogp": -0.07, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233752_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233752_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..88f4f9d442f9189644bc87452312c0d109c70b47 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233752_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,CC(C(=O)O)C(=O)O.CCCCC.CCCCOCCOCCOC,366.5,3.45,102.29,2,13 +2,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +3,0,C.CC.CCOCC.O=C(O)C(=CO)C(=O)O,252.31,2.3,104.06,3,4 +4,0,CC(=O)O.CC=O.CCC.NCC(=O)O,223.27,0.74,117.69,3,1 +5,0,,0.0,0.0,0.0,0,0 +6,0,CC(=O)O.CCC=O.CCOCCCCC(C)C(=O)O,292.37,2.6,100.9,2,8 +7,0,CC.CCNC(=O)O.O=CO,165.19,1.0,86.63,3,1 +8,0,COCCOCCOC.O=C(O)OCCOCCOCCO.O=CO,374.38,-0.3,150.21,3,14 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,0,,0.0,0.0,0.0,0,0 +11,1,CC(CC(=O)O)C(C)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CCCCOCC.O=C(O)CCCNC(=O)O,249.31,1.94,95.86,3,8 +13,0,CCCCCC.O=CO.O=CO,178.23,1.99,74.6,2,3 +14,0,CCC(=O)O.CCC(=O)O,148.16,0.96,74.6,2,2 +15,0,CCC(=O)O.CCNC(=O)COCCOCC(=O)O,279.29,-0.28,122.16,3,9 +16,0,CCC(=O)NCC(=O)O.CCCCC(=O)O,233.26,0.86,103.7,3,6 +17,0,,0.0,0.0,0.0,0,0 +18,0,CC.CC(=O)O.CCCCCC.O=C(O)CCO,266.38,3.16,94.83,3,5 +19,0,CCCNC(=O)O.O=CO,149.15,0.36,86.63,3,2 +20,0,CC.CCCC(=O)NCC.O.O=CO.O=CO,255.31,0.53,135.2,3,3 +21,0,CCn1cc(C=O)nn1.NCC(=O)O.O=CO,246.22,-1.16,148.4,3,3 +22,0,CC.CC.O.O=CO.O=CO,170.2,0.63,106.1,2,0 +23,0,CC(=O)O.CC(=O)O.COCCOCCCN,253.29,0.18,119.08,3,6 +24,1,O=C(O)CCCCCCCOCCC(=O)O,232.28,1.9,83.83,2,11 +25,0,,0.0,0.0,0.0,0,0 +26,0,C1CCNCC1.CCCN.O=C(O)CCC(=O)O,262.35,1.05,112.65,4,4 +27,0,CCn1nnc(CO)c1C(=O)O.COCC(=O)O,261.23,-0.79,134.77,3,5 +28,1,CCOCCOCCOCC(C(=O)O)C(CC)C(=O)O,292.33,0.87,102.29,2,13 +29,1,CC(=O)NCCC(C(=O)O)C(=O)O,189.17,-0.7,103.7,3,5 +30,0,CC=O.CCCC(=O)O.O=CO,178.18,0.78,91.67,2,2 +31,0,C.Cc1cn(C)nn1.O=CO.O=CO,205.21,0.16,105.31,2,0 +32,0,CC.CC(=O)O.CC(=O)O,150.17,1.21,74.6,2,0 +33,0,C=CC.NC(O)C(C(=O)O)C(=O)O,191.18,-0.76,120.85,4,3 +34,0,C#CCCCCCCCC(=O)O.CCOCCC(=O)O,286.37,2.93,83.83,2,11 +35,0,CCC(=O)O.CCCC=O.CO.O=CO,224.25,0.78,111.9,3,3 +36,0,CCC1(CC)CCNCC1.O=CCCC(=O)O.O=CO,289.37,1.93,103.7,3,5 +37,0,CCCC(=O)CC.O=C(O)CCC(=O)O,218.25,1.7,91.67,2,6 +38,0,CC.CC(C(=O)O)C(C)C(=O)O,176.21,1.45,74.6,2,3 +39,0,CCn1cc(CCC(=O)O)nn1.O=CCOCCOCCO.O=CO,363.37,-0.77,161.07,3,11 +40,0,CCC(=O)O.CCC1=CC(OCCOCC(=O)O)CC=C1,300.35,2.25,93.06,2,8 +41,0,CC(=O)O.CC=O.NCCCCCC(=O)O,235.28,0.89,117.69,3,5 +42,0,CCC(=O)O.CCC(=O)O.CCN,193.24,0.93,100.62,3,2 +43,0,CC.CCOCCNC(=O)CCC(=O)O.CCOCCOCC(=O)O,367.44,1.15,131.39,3,13 +44,0,CCOCCO.N.O=CO.O=CO,199.2,-0.42,139.06,4,3 +45,0,CC.CCC(C(=O)O)C(=O)O,162.18,1.21,74.6,2,3 +46,0,NCCN.NCO.O=CCCNCCC(=O)O.O=CO,298.34,-2.86,201.99,7,7 +47,1,CCCCCC(C)C(CCCCC(=O)O)C(=O)O,258.36,3.55,74.6,2,11 +48,0,CCN.O=C(O)CC(=O)O,149.15,-0.49,100.62,3,2 +49,0,CCC.CCOCCOCC.O=C(O)COCC(=O)O,296.36,1.65,102.29,2,9 +50,0,CCO.O=C(O)CC(=O)O,150.13,-0.46,94.83,3,2 +51,0,C.CCCCC(=O)O.CCCCC(=O)O.N,237.34,3.32,109.6,3,6 +52,0,CC(=O)O.CC(=O)O.CCC,164.2,1.6,74.6,2,0 +53,0,C.CCC(=O)O.CCCC(=O)O,178.23,1.99,74.6,2,3 +54,0,,0.0,0.0,0.0,0,0 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,0,C#CCOCC(OCC(OCCOCC)C(=O)O)C(=O)O.CC,334.37,0.64,111.52,2,13 +57,0,C1COCCO1.O=C(O)NCCOCCOCCOCCNC(=O)O,368.38,-0.4,144.81,4,12 +58,1,NCC(CCCCCOCC(=O)O)C(=O)O,233.26,0.31,109.85,3,10 +59,0,N.O=CCC(=O)O.O=CO,151.12,-0.48,126.67,3,2 +60,0,CC(N)=O.CCC(=O)O.CCCC(=O)O,221.25,0.84,117.69,3,3 +61,0,,0.0,0.0,0.0,0,0 +62,0,CCC(=O)O.O=C(O)CN1CCNCC1,218.25,-0.54,89.87,3,3 +63,0,CC=O.CCCC(=O)O.O=CO,178.18,0.78,91.67,2,2 +64,0,CC(=O)O.CCCCCCCC(=O)O.CCCCN,277.4,3.27,100.62,3,8 +65,0,CC.CC(=O)O.CC(=O)O,150.17,1.21,74.6,2,0 +66,0,CCC(CC=O)n1cc(CCC(=O)O)nn1.O=CO,271.27,0.54,122.38,2,7 +67,0,C.C.C.CC.O=CO.O=CO,170.25,2.34,74.6,2,0 +68,0,CC.CC(=CC(=O)O)C(=O)O,160.17,1.13,74.6,2,2 +69,1,O=C(O)C1CCC1C(=O)O,144.13,0.18,74.6,2,2 +70,0,CCCC(=O)NCC(C(=O)O)C(=O)O.CN,234.25,-0.74,129.72,4,6 +71,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +72,0,,0.0,0.0,0.0,0,0 +73,0,C.CC(=O)O.O.O=C(O)CO,170.16,-1.03,126.33,3,1 +74,0,C.COCCOCCOC.O.O=C(O)N1CCN(C(=O)O)CC1,342.39,0.07,140.27,2,6 +75,0,C.C.CC(=O)O.Cc1cc(O)c(C(=O)O)cc1C,258.31,3.07,94.83,3,1 +76,0,CC(=O)O.CCN(CCCC(=O)O)C(=O)CCC=O,275.3,0.77,111.98,2,8 +77,0,CC.N.O=C(O)CC(=O)O,151.16,0.73,109.6,3,2 +78,0,CCCC(=O)O.CCCCCC(=O)O,204.27,2.52,74.6,2,6 +79,0,C.C.CC.O=CO.O=CO,154.21,1.7,74.6,2,0 +80,1,NCCC(=C(CC(=O)O)C(=O)O)C1COCCOCCO1,303.31,-0.38,128.31,3,6 +81,0,CC.O=CCCCCC(=O)O.O=CO,206.24,1.56,91.67,2,5 +82,0,CC(=O)O.CC(=O)O.NCC=O,179.17,-0.67,117.69,3,1 +83,0,CCCC.O=CCCCCCCC(=O)O.O=CO,262.35,3.12,91.67,2,8 +84,0,CC(=O)O.CCOCCOCCOCCC(=O)O,266.29,0.62,102.29,2,10 +85,0,CCC(CC(=O)O)C(=O)O.N,163.17,0.73,109.6,3,4 +86,0,C.CC.COCC(=O)O.NC(=O)CC(=O)O,239.27,0.33,126.92,3,4 +87,0,CCCN.O=C(O)NCCO.O=CO,210.23,-0.7,132.88,5,3 +88,1,O=C(O)C#CN1CCN(CC2OCC2OCC(=O)O)CC1,298.3,-1.48,99.54,2,5 +89,0,C.CCN.O=C(O)CC(=O)O,165.19,0.15,100.62,3,2 +90,0,CCOCCC(=O)O.NCC(=O)O,193.2,-0.47,109.85,3,5 +91,1,NCCOCCNC(C(=O)O)C1(CC(=O)O)CCNCC1,303.36,-1.15,133.91,5,10 +92,0,O=C(O)CCC(=O)O.c1nn2cc1CCCCCC2,268.31,1.94,92.42,2,3 +93,0,C.O=C(O)C#CCCC(=O)O,158.15,0.58,74.6,2,2 +94,0,C.CCNCC.CN.O=C(O)CCC(=O)O,238.33,0.76,112.65,4,5 +95,0,CCCNCC(=O)O.CCN(C)N=CC(=O)O,247.29,0.08,102.23,3,7 +96,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +97,0,CC(=O)O.O=CCNCCO.O=CO,209.2,-1.44,123.93,4,4 +98,0,C.C.CC(CC(=O)O)C(=O)O,164.2,1.45,74.6,2,3 +99,0,CC.CC1CO1.NC(=O)O.O.O=CO,213.23,-0.07,144.65,3,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233827_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233827_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7ec72fc40af9ea4677770f1d1304c8db7991af3a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233827_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CCCCCC.COO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O2", + "mw": 150.26, + "polararea": 29.46, + "xlogp": 3.33, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "COCCCCC(OC)C(CO)CNC(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO4", + "mw": 249.35, + "polararea": 70.95, + "xlogp": 0.35, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CCC(C(C)O)C(C)NC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO", + "mw": 161.29, + "polararea": 32.26, + "xlogp": 1.64, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCCCOCC(CCOC)(OCCOC)C(COCC)OC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H40O7", + "mw": 368.51, + "polararea": 86.88, + "xlogp": 1.86, + "heavycnt": 25, + "hbonddonor": 0, + "hbondacc": 6, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "COCCC(C)CC12CC3(C)CN1CCC32.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H28N2O", + "mw": 240.39, + "polararea": 47.47, + "xlogp": 2.7, + "heavycnt": 17, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.CCC(=O)C(CC)CCO.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO2", + "mw": 177.29, + "polararea": 72.3, + "xlogp": 2.17, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CNC1C2CCNC21OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O", + "mw": 142.2, + "polararea": 33.29, + "xlogp": -0.46, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.CC1CCC2CC23CC=CC2(CC2)N(O1)C(=O)C3", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H25NO2", + "mw": 263.38, + "polararea": 29.54, + "xlogp": 3.45, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "CCCOC(=O)CCC(O)C(C)(C)C(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26O3", + "mw": 230.35, + "polararea": 46.53, + "xlogp": 2.76, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCCCCCCN(C)CC.O=CC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H29NO2", + "mw": 231.38, + "polararea": 37.38, + "xlogp": 2.93, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.C=C1CCC23CC2(C)N13", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H15N", + "mw": 137.23, + "polararea": 3.01, + "xlogp": 2.15, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.CC=CC1(CC)C(CC)N1CCCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H33N", + "mw": 239.45, + "polararea": 3.01, + "xlogp": 4.88, + "heavycnt": 17, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 7 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.C.COC(N)CCCCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2O", + "mw": 164.29, + "polararea": 61.27, + "xlogp": 1.32, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.COCCC(OCCOCCO)C1COCCOCCOCCO1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H36O8", + "mw": 368.47, + "polararea": 84.84, + "xlogp": 0.5, + "heavycnt": 25, + "hbonddonor": 1, + "hbondacc": 8, + "rotbonds": 10 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "NCCOCCCCC(OCC=O)OOCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 97.08, + "xlogp": -0.18, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CC(O)C(C)OCN.N.N=C=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17N3O3", + "mw": 179.22, + "polararea": 131.4, + "xlogp": -0.25, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C=CC=C(N=C)NC(C)C(CC)NC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3", + "mw": 195.31, + "polararea": 36.42, + "xlogp": 1.69, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.C.CC(C)C(C)CCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25N", + "mw": 147.31, + "polararea": 26.02, + "xlogp": 2.9, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CCOC1CC2CCCCCC2C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O", + "mw": 182.31, + "polararea": 9.23, + "xlogp": 3.38, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "C=C(C(CO)CC(C)CCC=O)N(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO3", + "mw": 215.29, + "polararea": 60.77, + "xlogp": 1.43, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "C.CCOCCOCCCOC(CCN)CCOCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H35NO4", + "mw": 293.45, + "polararea": 62.94, + "xlogp": 2.23, + "heavycnt": 20, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "CCC.CCCCCOC=C=NOCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25NO2", + "mw": 215.34, + "polararea": 30.82, + "xlogp": 3.74, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.CCN(C)CC(CN)OO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O3", + "mw": 182.26, + "polararea": 90.22, + "xlogp": -0.43, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CC#CCCC1C2CN(CCNC(=O)CNCC)CC12C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H29N3O", + "mw": 291.44, + "polararea": 44.37, + "xlogp": 1.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CCCCC1(C)C(O)C1CN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO", + "mw": 157.26, + "polararea": 46.25, + "xlogp": 1.13, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "COCCOCCC(C)C1(O)CCCC(C)C1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O3", + "mw": 258.4, + "polararea": 38.69, + "xlogp": 2.86, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NNC(=CCCO)N=S", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13N3OS", + "mw": 163.25, + "polararea": 70.64, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CCCOCC(N)C(COCCCCCO)OCCC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H33NO4", + "mw": 291.43, + "polararea": 73.94, + "xlogp": 1.71, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C.C.C.CN=CNN.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H23N3O", + "mw": 153.27, + "polararea": 70.64, + "xlogp": 0.62, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.C.CO.COC1NCCCCCNC1N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H31N3O2", + "mw": 237.39, + "polararea": 79.54, + "xlogp": 0.49, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C.CCOC.COC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H27NO3", + "mw": 173.3, + "polararea": 84.96, + "xlogp": 1.52, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.CCOC(CO)C(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H28O2", + "mw": 180.33, + "polararea": 29.46, + "xlogp": 2.95, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.C=NC(=CC=CC)C(C)C1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2", + "mw": 222.38, + "polararea": 24.39, + "xlogp": 3.42, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C.C.C=C(CCC)NC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25N", + "mw": 147.31, + "polararea": 12.03, + "xlogp": 3.43, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.C.CCC1CC(NC)C1CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H27N", + "mw": 173.34, + "polararea": 12.03, + "xlogp": 3.3, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C.CCC1CCC2COCC3=C(CCCC31)CCO2", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H30O2", + "mw": 266.42, + "polararea": 18.46, + "xlogp": 4.34, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.CCC=C(C)CC(C)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24", + "mw": 156.31, + "polararea": 0.0, + "xlogp": 4.42, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 4 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.CCC(C)(C)C(C)(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H24", + "mw": 144.3, + "polararea": 0.0, + "xlogp": 4.1, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "C.CCCC(C)(CO)OC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O2", + "mw": 148.25, + "polararea": 29.46, + "xlogp": 1.82, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CC1=CC1OCC(C)(C)CO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O2", + "mw": 156.22, + "polararea": 29.46, + "xlogp": 1.35, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.CN(CCCCCCNC(=O)C=O)C(=O)C=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 83.55, + "xlogp": 0.16, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "C.C=C(OCC)C(=CC)OC(CC)C(=O)OCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O5", + "mw": 274.36, + "polararea": 64.99, + "xlogp": 2.41, + "heavycnt": 19, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "C.C.CCC(C)C(CCN)CCO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H31NO2", + "mw": 209.37, + "polararea": 77.75, + "xlogp": 1.83, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.CC(=O)CCCC(=O)NCCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22N2O3", + "mw": 206.29, + "polararea": 103.69, + "xlogp": -0.37, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CCC(OCCOC)=C(C)N", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO2", + "mw": 159.23, + "polararea": 44.48, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "CCCN1CCC(C)C2=C(N)C3C4CCN(C=C2)C31OC4", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H27N3O", + "mw": 289.42, + "polararea": 41.73, + "xlogp": 2.1, + "heavycnt": 21, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.CCC(O)N=NC(C)=CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C7H17N3O", + "mw": 159.23, + "polararea": 70.97, + "xlogp": 1.62, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "CN1CCC2=NOCC3=S4(C)=C(C=CC=C24)C(C3)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H20N2OS", + "mw": 276.4, + "polararea": 24.83, + "xlogp": 1.96, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "COC1=c2c(=O)c3cn4n(cc2cc3-4)CCC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H12N2O2", + "mw": 228.25, + "polararea": 36.16, + "xlogp": 0.94, + "heavycnt": 17, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C=CC(C)C(C)CC(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20", + "mw": 140.27, + "polararea": 0.0, + "xlogp": 3.49, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "C.C=C(C(C)OC)N(CC)C(=O)CS", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO2S", + "mw": 219.35, + "polararea": 29.54, + "xlogp": 1.95, + "heavycnt": 14, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.COC(C)C(O)C(O)CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO3", + "mw": 165.23, + "polararea": 75.71, + "xlogp": -0.66, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CNC(C)=CC1C(C)C1C1(O)CN1.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C10H20N2O2", + "mw": 200.28, + "polararea": 85.7, + "xlogp": -0.54, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233827_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233827_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..dd9068b5e655429d98d1275f169737435fece0fc --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260727_233827_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,C.CCCCCC.COO,150.26,3.33,29.46,1,3 +3,0,COCCCCC(OC)C(CO)CNC(C)O,249.35,0.35,70.95,3,11 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,C.CCC(C(C)O)C(C)NC,161.29,1.64,32.26,2,4 +8,0,CCCCCOCC(CCOC)(OCCOC)C(COCC)OC.O,368.51,1.86,86.88,0,18 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,COCCC(C)CC12CC3(C)CN1CCC32.N,240.39,2.7,47.47,1,5 +13,0,C.CCC(=O)C(CC)CCO.N,177.29,2.17,72.3,2,5 +14,0,CNC1C2CCNC21OC,142.2,-0.46,33.29,2,2 +15,0,C.CC1CCC2CC23CC=CC2(CC2)N(O1)C(=O)C3,263.38,3.45,29.54,0,0 +16,0,CCCOC(=O)CCC(O)C(C)(C)C(C)C,230.35,2.76,46.53,1,7 +17,0,C.CCCCCCCN(C)CC.O=CC=O,231.38,2.93,37.38,0,8 +18,0,,0.0,0.0,0.0,0,0 +19,0,C.C=C1CCC23CC2(C)N13,137.23,2.15,3.01,0,0 +20,0,C.CC=CC1(CC)C(CC)N1CCCC(C)C,239.45,4.88,3.01,0,7 +21,0,,0.0,0.0,0.0,0,0 +22,0,C.C.COC(N)CCCCN,164.29,1.32,61.27,2,5 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,C.COCCC(OCCOCCO)C1COCCOCCOCCO1,368.47,0.5,84.84,1,10 +26,1,NCCOCCCCC(OCC=O)OOCC=O,263.29,-0.18,97.08,1,14 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,CC(O)C(C)OCN.N.N=C=O,179.22,-0.25,131.4,4,3 +31,0,C=CC=C(N=C)NC(C)C(CC)NC,195.31,1.69,36.42,2,7 +32,0,C.C.CC(C)C(C)CCN,147.31,2.9,26.02,1,3 +33,0,CCOC1CC2CCCCCC2C1,182.31,3.38,9.23,0,2 +34,0,,0.0,0.0,0.0,0,0 +35,0,C=C(C(CO)CC(C)CCC=O)N(C)O,215.29,1.43,60.77,2,8 +36,0,C.CCOCCOCCCOC(CCN)CCOCC,293.45,2.23,62.94,1,15 +37,0,CCC.CCCCCOC=C=NOCC,215.34,3.74,30.82,0,7 +38,0,C.CCN(C)CC(CN)OO.O,182.26,-0.43,90.22,2,5 +39,0,,0.0,0.0,0.0,0,0 +40,0,CC#CCCC1C2CN(CCNC(=O)CNCC)CC12C,291.44,1.08,44.37,2,8 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,CCCCC1(C)C(O)C1CN,157.26,1.13,46.25,2,4 +46,0,,0.0,0.0,0.0,0,0 +47,0,COCCOCCC(C)C1(O)CCCC(C)C1C,258.4,2.86,38.69,1,7 +48,0,C.NNC(=CCCO)N=S,163.25,0.04,70.64,3,4 +49,0,CCCOCC(N)C(COCCCCCO)OCCC,291.43,1.71,73.94,2,15 +50,0,C.C.C.CN=CNN.CO,153.27,0.62,70.64,3,1 +51,0,C.C.CO.COC1NCCCCCNC1N,237.39,0.49,79.54,4,1 +52,0,C.C.CCOC.COC.N.O,173.3,1.52,84.96,1,1 +53,0,C.C.C.CCOC(CO)C(C)C,180.33,2.95,29.46,1,4 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,C.C=NC(=CC=CC)C(C)C1CCNCC1,222.38,3.42,24.39,1,4 +59,0,C.C.C.C=C(CCC)NC,147.31,3.43,12.03,1,3 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,C.C.CCC1CC(NC)C1CC,173.34,3.3,12.03,1,3 +64,0,C.CCC1CCC2COCC3=C(CCCC31)CCO2,266.42,4.34,18.46,0,1 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,C.CCC=C(C)CC(C)CC,156.31,4.42,0.0,0,4 +68,0,,0.0,0.0,0.0,0,0 +69,0,C.CCC(C)(C)C(C)(C)C,144.3,4.1,0.0,0,1 +70,0,,0.0,0.0,0.0,0,0 +71,0,C.CCCC(C)(CO)OC,148.25,1.82,29.46,1,4 +72,0,,0.0,0.0,0.0,0,0 +73,0,CC1=CC1OCC(C)(C)CO,156.22,1.35,29.46,1,4 +74,0,,0.0,0.0,0.0,0,0 +75,0,C.CN(CCCCCCNC(=O)C=O)C(=O)C=O,258.32,0.16,83.55,1,9 +76,0,C.C=C(OCC)C(=CC)OC(CC)C(=O)OCCO,274.36,2.41,64.99,1,9 +77,0,,0.0,0.0,0.0,0,0 +78,0,C.C.CCC(C)C(CCN)CCO.O,209.37,1.83,77.75,2,6 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.CC(=O)CCCC(=O)NCCN.O,206.29,-0.37,103.69,2,6 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,CCC(OCCOC)=C(C)N,159.23,1.25,44.48,1,5 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,CCCN1CCC(C)C2=C(N)C3C4CCN(C=C2)C31OC4,289.42,2.1,41.73,1,2 +89,0,C.CCC(O)N=NC(C)=CN,159.23,1.62,70.97,2,3 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,CN1CCC2=NOCC3=S4(C)=C(C=CC=C24)C(C3)C1,276.4,1.96,24.83,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,COC1=c2c(=O)c3cn4n(cc2cc3-4)CCC1,228.25,0.94,36.16,0,1 +96,0,C=CC(C)C(C)CC(C)C,140.27,3.49,0.0,0,4 +97,0,C.C=C(C(C)OC)N(CC)C(=O)CS,219.35,1.95,29.54,1,5 +98,0,C.COC(C)C(O)C(O)CN,165.23,-0.66,75.71,3,4 +99,0,CNC(C)=CC1C(C)C1C1(O)CN1.O,200.28,-0.54,85.7,3,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000704_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000704_final.json new file mode 100644 index 0000000000000000000000000000000000000000..c6d4f61bcec4bc27d02a1a05ba09837f4be3497b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000704_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C1COCC(C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O9", + "mw": 364.39, + "polararea": 120.75, + "xlogp": 0.9, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CC1CCC1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 128.07, + "xlogp": 1.03, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)NCCC(CO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -1.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCOCCOC(COCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": -0.39, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O4", + "mw": 316.44, + "polararea": 89.87, + "xlogp": 2.19, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CNCCOC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 95.86, + "xlogp": -0.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "O=C(O)C(CCNCCN1CCCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O4", + "mw": 273.33, + "polararea": 101.9, + "xlogp": -0.95, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCC(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 95.86, + "xlogp": 0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.42, + "polararea": 99.1, + "xlogp": 1.03, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 117.56, + "xlogp": -0.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13N3O4", + "mw": 251.24, + "polararea": 104.45, + "xlogp": 0.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)OC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 100.9, + "xlogp": 0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000704_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000704_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..701e8a2cbb5e9af5523be41b7e4c9ed263b9c7f2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000704_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,CCCN(CCCC(=O)O)CCCC(=O)O,231.29,1.43,77.84,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,O=C(O)C(CCCCCCO)C(=O)O,204.22,0.71,94.83,3,8 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C1COCC(C(=O)O)O1,218.2,-0.03,93.06,2,4 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1,364.39,0.9,120.75,2,15 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,O=C(O)CC1CCC1CC(=O)O,172.18,0.96,74.6,2,4 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2,352.34,1.03,128.07,2,12 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CC(=O)NCCC(CO)C(C(=O)O)C(=O)O,233.22,-1.09,123.93,4,7 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCOCCOC(COCCOCC(=O)O)C(=O)O,280.27,-0.39,111.52,2,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O,316.44,2.19,89.87,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CNCCOC(CCC(=O)O)CC(=O)O,219.24,-0.07,95.86,3,9 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,O=C(O)C(CCNCCN1CCCNCC1)C(=O)O,273.33,-0.95,101.9,4,8 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCOCC(CC(=O)O)(C(=O)O)C(C)NC,233.26,0.18,95.86,3,8 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1,330.42,1.03,99.1,3,12 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O,362.42,-0.49,117.56,3,14 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(=O)C(=O)O,190.15,-0.13,100.9,2,5 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1,251.24,0.39,104.45,3,4 +91,1,C=C(C)C(CC(=O)O)OC(=O)C(=O)O,202.16,0.03,100.9,2,4 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000759_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000759_final.json new file mode 100644 index 0000000000000000000000000000000000000000..c6d4f61bcec4bc27d02a1a05ba09837f4be3497b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000759_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C1COCC(C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O9", + "mw": 364.39, + "polararea": 120.75, + "xlogp": 0.9, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CC1CCC1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 128.07, + "xlogp": 1.03, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)NCCC(CO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -1.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCOCCOC(COCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": -0.39, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O4", + "mw": 316.44, + "polararea": 89.87, + "xlogp": 2.19, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CNCCOC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 95.86, + "xlogp": -0.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "O=C(O)C(CCNCCN1CCCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O4", + "mw": 273.33, + "polararea": 101.9, + "xlogp": -0.95, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCC(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 95.86, + "xlogp": 0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.42, + "polararea": 99.1, + "xlogp": 1.03, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 117.56, + "xlogp": -0.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13N3O4", + "mw": 251.24, + "polararea": 104.45, + "xlogp": 0.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)OC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 100.9, + "xlogp": 0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000759_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000759_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..701e8a2cbb5e9af5523be41b7e4c9ed263b9c7f2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000759_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,CCCN(CCCC(=O)O)CCCC(=O)O,231.29,1.43,77.84,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,O=C(O)C(CCCCCCO)C(=O)O,204.22,0.71,94.83,3,8 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C1COCC(C(=O)O)O1,218.2,-0.03,93.06,2,4 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1,364.39,0.9,120.75,2,15 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,O=C(O)CC1CCC1CC(=O)O,172.18,0.96,74.6,2,4 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2,352.34,1.03,128.07,2,12 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CC(=O)NCCC(CO)C(C(=O)O)C(=O)O,233.22,-1.09,123.93,4,7 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCOCCOC(COCCOCC(=O)O)C(=O)O,280.27,-0.39,111.52,2,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O,316.44,2.19,89.87,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CNCCOC(CCC(=O)O)CC(=O)O,219.24,-0.07,95.86,3,9 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,O=C(O)C(CCNCCN1CCCNCC1)C(=O)O,273.33,-0.95,101.9,4,8 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCOCC(CC(=O)O)(C(=O)O)C(C)NC,233.26,0.18,95.86,3,8 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1,330.42,1.03,99.1,3,12 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O,362.42,-0.49,117.56,3,14 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(=O)C(=O)O,190.15,-0.13,100.9,2,5 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1,251.24,0.39,104.45,3,4 +91,1,C=C(C)C(CC(=O)O)OC(=O)C(=O)O,202.16,0.03,100.9,2,4 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000848_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000848_final.json new file mode 100644 index 0000000000000000000000000000000000000000..c6d4f61bcec4bc27d02a1a05ba09837f4be3497b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000848_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C1COCC(C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O9", + "mw": 364.39, + "polararea": 120.75, + "xlogp": 0.9, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CC1CCC1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 128.07, + "xlogp": 1.03, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)NCCC(CO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -1.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCOCCOC(COCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": -0.39, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O4", + "mw": 316.44, + "polararea": 89.87, + "xlogp": 2.19, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CNCCOC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 95.86, + "xlogp": -0.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "O=C(O)C(CCNCCN1CCCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O4", + "mw": 273.33, + "polararea": 101.9, + "xlogp": -0.95, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCC(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 95.86, + "xlogp": 0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.42, + "polararea": 99.1, + "xlogp": 1.03, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 117.56, + "xlogp": -0.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13N3O4", + "mw": 251.24, + "polararea": 104.45, + "xlogp": 0.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)OC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 100.9, + "xlogp": 0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000848_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000848_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..701e8a2cbb5e9af5523be41b7e4c9ed263b9c7f2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_000848_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,CCCN(CCCC(=O)O)CCCC(=O)O,231.29,1.43,77.84,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,O=C(O)C(CCCCCCO)C(=O)O,204.22,0.71,94.83,3,8 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C1COCC(C(=O)O)O1,218.2,-0.03,93.06,2,4 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1,364.39,0.9,120.75,2,15 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,O=C(O)CC1CCC1CC(=O)O,172.18,0.96,74.6,2,4 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2,352.34,1.03,128.07,2,12 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CC(=O)NCCC(CO)C(C(=O)O)C(=O)O,233.22,-1.09,123.93,4,7 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCOCCOC(COCCOCC(=O)O)C(=O)O,280.27,-0.39,111.52,2,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O,316.44,2.19,89.87,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CNCCOC(CCC(=O)O)CC(=O)O,219.24,-0.07,95.86,3,9 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,O=C(O)C(CCNCCN1CCCNCC1)C(=O)O,273.33,-0.95,101.9,4,8 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCOCC(CC(=O)O)(C(=O)O)C(C)NC,233.26,0.18,95.86,3,8 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1,330.42,1.03,99.1,3,12 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O,362.42,-0.49,117.56,3,14 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(=O)C(=O)O,190.15,-0.13,100.9,2,5 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1,251.24,0.39,104.45,3,4 +91,1,C=C(C)C(CC(=O)O)OC(=O)C(=O)O,202.16,0.03,100.9,2,4 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001244_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001244_final.json new file mode 100644 index 0000000000000000000000000000000000000000..c6d4f61bcec4bc27d02a1a05ba09837f4be3497b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001244_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C1COCC(C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O9", + "mw": 364.39, + "polararea": 120.75, + "xlogp": 0.9, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CC1CCC1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 128.07, + "xlogp": 1.03, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)NCCC(CO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -1.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCOCCOC(COCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": -0.39, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O4", + "mw": 316.44, + "polararea": 89.87, + "xlogp": 2.19, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CNCCOC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 95.86, + "xlogp": -0.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "O=C(O)C(CCNCCN1CCCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O4", + "mw": 273.33, + "polararea": 101.9, + "xlogp": -0.95, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCC(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 95.86, + "xlogp": 0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.42, + "polararea": 99.1, + "xlogp": 1.03, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 117.56, + "xlogp": -0.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13N3O4", + "mw": 251.24, + "polararea": 104.45, + "xlogp": 0.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)OC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 100.9, + "xlogp": 0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001244_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001244_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..701e8a2cbb5e9af5523be41b7e4c9ed263b9c7f2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001244_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,CCCN(CCCC(=O)O)CCCC(=O)O,231.29,1.43,77.84,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,O=C(O)C(CCCCCCO)C(=O)O,204.22,0.71,94.83,3,8 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C1COCC(C(=O)O)O1,218.2,-0.03,93.06,2,4 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1,364.39,0.9,120.75,2,15 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,O=C(O)CC1CCC1CC(=O)O,172.18,0.96,74.6,2,4 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2,352.34,1.03,128.07,2,12 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CC(=O)NCCC(CO)C(C(=O)O)C(=O)O,233.22,-1.09,123.93,4,7 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCOCCOC(COCCOCC(=O)O)C(=O)O,280.27,-0.39,111.52,2,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O,316.44,2.19,89.87,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CNCCOC(CCC(=O)O)CC(=O)O,219.24,-0.07,95.86,3,9 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,O=C(O)C(CCNCCN1CCCNCC1)C(=O)O,273.33,-0.95,101.9,4,8 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCOCC(CC(=O)O)(C(=O)O)C(C)NC,233.26,0.18,95.86,3,8 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1,330.42,1.03,99.1,3,12 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O,362.42,-0.49,117.56,3,14 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(=O)C(=O)O,190.15,-0.13,100.9,2,5 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1,251.24,0.39,104.45,3,4 +91,1,C=C(C)C(CC(=O)O)OC(=O)C(=O)O,202.16,0.03,100.9,2,4 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001344_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001344_final.json new file mode 100644 index 0000000000000000000000000000000000000000..c6d4f61bcec4bc27d02a1a05ba09837f4be3497b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001344_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C1COCC(C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O9", + "mw": 364.39, + "polararea": 120.75, + "xlogp": 0.9, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CC1CCC1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 128.07, + "xlogp": 1.03, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)NCCC(CO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -1.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCOCCOC(COCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": -0.39, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O4", + "mw": 316.44, + "polararea": 89.87, + "xlogp": 2.19, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CNCCOC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 95.86, + "xlogp": -0.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "O=C(O)C(CCNCCN1CCCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O4", + "mw": 273.33, + "polararea": 101.9, + "xlogp": -0.95, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCC(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 95.86, + "xlogp": 0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.42, + "polararea": 99.1, + "xlogp": 1.03, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 117.56, + "xlogp": -0.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13N3O4", + "mw": 251.24, + "polararea": 104.45, + "xlogp": 0.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)OC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 100.9, + "xlogp": 0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001344_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001344_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..701e8a2cbb5e9af5523be41b7e4c9ed263b9c7f2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001344_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,CCCN(CCCC(=O)O)CCCC(=O)O,231.29,1.43,77.84,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,O=C(O)C(CCCCCCO)C(=O)O,204.22,0.71,94.83,3,8 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C1COCC(C(=O)O)O1,218.2,-0.03,93.06,2,4 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1,364.39,0.9,120.75,2,15 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,O=C(O)CC1CCC1CC(=O)O,172.18,0.96,74.6,2,4 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2,352.34,1.03,128.07,2,12 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CC(=O)NCCC(CO)C(C(=O)O)C(=O)O,233.22,-1.09,123.93,4,7 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCOCCOC(COCCOCC(=O)O)C(=O)O,280.27,-0.39,111.52,2,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O,316.44,2.19,89.87,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CNCCOC(CCC(=O)O)CC(=O)O,219.24,-0.07,95.86,3,9 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,O=C(O)C(CCNCCN1CCCNCC1)C(=O)O,273.33,-0.95,101.9,4,8 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCOCC(CC(=O)O)(C(=O)O)C(C)NC,233.26,0.18,95.86,3,8 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1,330.42,1.03,99.1,3,12 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O,362.42,-0.49,117.56,3,14 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(=O)C(=O)O,190.15,-0.13,100.9,2,5 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1,251.24,0.39,104.45,3,4 +91,1,C=C(C)C(CC(=O)O)OC(=O)C(=O)O,202.16,0.03,100.9,2,4 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001434_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001434_final.json new file mode 100644 index 0000000000000000000000000000000000000000..c6d4f61bcec4bc27d02a1a05ba09837f4be3497b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001434_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C1COCC(C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O9", + "mw": 364.39, + "polararea": 120.75, + "xlogp": 0.9, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CC1CCC1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 128.07, + "xlogp": 1.03, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)NCCC(CO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -1.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCOCCOC(COCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": -0.39, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O4", + "mw": 316.44, + "polararea": 89.87, + "xlogp": 2.19, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CNCCOC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 95.86, + "xlogp": -0.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "O=C(O)C(CCNCCN1CCCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O4", + "mw": 273.33, + "polararea": 101.9, + "xlogp": -0.95, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCC(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 95.86, + "xlogp": 0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.42, + "polararea": 99.1, + "xlogp": 1.03, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 117.56, + "xlogp": -0.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13N3O4", + "mw": 251.24, + "polararea": 104.45, + "xlogp": 0.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)OC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 100.9, + "xlogp": 0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001434_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001434_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..701e8a2cbb5e9af5523be41b7e4c9ed263b9c7f2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001434_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,CCCN(CCCC(=O)O)CCCC(=O)O,231.29,1.43,77.84,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,O=C(O)C(CCCCCCO)C(=O)O,204.22,0.71,94.83,3,8 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C1COCC(C(=O)O)O1,218.2,-0.03,93.06,2,4 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1,364.39,0.9,120.75,2,15 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,O=C(O)CC1CCC1CC(=O)O,172.18,0.96,74.6,2,4 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2,352.34,1.03,128.07,2,12 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CC(=O)NCCC(CO)C(C(=O)O)C(=O)O,233.22,-1.09,123.93,4,7 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCOCCOC(COCCOCC(=O)O)C(=O)O,280.27,-0.39,111.52,2,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O,316.44,2.19,89.87,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CNCCOC(CCC(=O)O)CC(=O)O,219.24,-0.07,95.86,3,9 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,O=C(O)C(CCNCCN1CCCNCC1)C(=O)O,273.33,-0.95,101.9,4,8 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCOCC(CC(=O)O)(C(=O)O)C(C)NC,233.26,0.18,95.86,3,8 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1,330.42,1.03,99.1,3,12 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O,362.42,-0.49,117.56,3,14 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(=O)C(=O)O,190.15,-0.13,100.9,2,5 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1,251.24,0.39,104.45,3,4 +91,1,C=C(C)C(CC(=O)O)OC(=O)C(=O)O,202.16,0.03,100.9,2,4 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001829_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001829_final.json new file mode 100644 index 0000000000000000000000000000000000000000..cd2766cbf0426f52b9e101d84a549be1b42745cc --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001829_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C1COCC(C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O9", + "mw": 364.39, + "polararea": 120.75, + "xlogp": 0.9, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CC1CCC1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(=O)OCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 100.9, + "xlogp": 0.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 128.07, + "xlogp": 1.03, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)NCCC(CO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -1.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCOCCOC(COCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": -0.39, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O4", + "mw": 316.44, + "polararea": 89.87, + "xlogp": 2.19, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CNCCOC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 95.86, + "xlogp": -0.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "O=C(O)C(CCNCCN1CCCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O4", + "mw": 273.33, + "polararea": 101.9, + "xlogp": -0.95, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCC(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 95.86, + "xlogp": 0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.42, + "polararea": 99.1, + "xlogp": 1.03, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 117.56, + "xlogp": -0.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13N3O4", + "mw": 251.24, + "polararea": 104.45, + "xlogp": 0.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)OC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 100.9, + "xlogp": 0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001829_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001829_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..18c9c4a84ecfd4cfd40c326bcab225574ab85e44 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001829_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,CCCN(CCCC(=O)O)CCCC(=O)O,231.29,1.43,77.84,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,O=C(O)C(CCCCCCO)C(=O)O,204.22,0.71,94.83,3,8 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C1COCC(C(=O)O)O1,218.2,-0.03,93.06,2,4 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1,364.39,0.9,120.75,2,15 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,O=C(O)CC1CCC1CC(=O)O,172.18,0.96,74.6,2,4 +22,1,CC(=O)OCCCC(C(=O)O)C(=O)O,204.18,0.12,100.9,2,6 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2,352.34,1.03,128.07,2,12 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CC(=O)NCCC(CO)C(C(=O)O)C(=O)O,233.22,-1.09,123.93,4,7 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCOCCOC(COCCOCC(=O)O)C(=O)O,280.27,-0.39,111.52,2,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O,316.44,2.19,89.87,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CNCCOC(CCC(=O)O)CC(=O)O,219.24,-0.07,95.86,3,9 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,O=C(O)C(CCNCCN1CCCNCC1)C(=O)O,273.33,-0.95,101.9,4,8 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCOCC(CC(=O)O)(C(=O)O)C(C)NC,233.26,0.18,95.86,3,8 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1,330.42,1.03,99.1,3,12 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O,362.42,-0.49,117.56,3,14 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(=O)C(=O)O,190.15,-0.13,100.9,2,5 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1,251.24,0.39,104.45,3,4 +91,1,C=C(C)C(CC(=O)O)OC(=O)C(=O)O,202.16,0.03,100.9,2,4 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001859_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001859_final.json new file mode 100644 index 0000000000000000000000000000000000000000..30a23bdd255ebfcef9d3bd7351687ceffe331726 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001859_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCOC(COCCC(=O)O)C(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O8", + "mw": 322.35, + "polararea": 111.52, + "xlogp": 0.64, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "O=C(O)CC(CC(=O)O)C1COCCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.36, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCOCOOCCOC(CCO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O9", + "mw": 296.27, + "polararea": 131.75, + "xlogp": -0.52, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CNCC(C(C)O)C(CCCCCC(C)C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO5", + "mw": 317.43, + "polararea": 106.86, + "xlogp": 1.96, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C=O.CC(NC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9NO6", + "mw": 191.14, + "polararea": 120.77, + "xlogp": -1.52, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCNCCCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO5", + "mw": 163.13, + "polararea": 109.85, + "xlogp": -1.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CC=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O4", + "mw": 202.21, + "polararea": 103.86, + "xlogp": 1.29, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCOCC(C(=O)O)C(C(C)OCC)C1(C(=O)O)COC(CC)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O7", + "mw": 346.42, + "polararea": 102.29, + "xlogp": 2.03, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CC(=CC(C)C(C(=O)O)C(=O)O)NCCOCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 116.09, + "xlogp": -0.09, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)C1CCC(C(CO)C(=O)O)C1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.85, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "CCOCCN1CCC(CC(=O)O)OCCC2CC1CC=C2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H29NO6", + "mw": 355.43, + "polararea": 96.3, + "xlogp": 1.77, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCCCC(OC(C=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.69, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.CC(=O)O.CN.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(C)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "COC(C)C(CO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.58, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "O=C(O)C(COC1COOCCOCCN1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 123.55, + "xlogp": -1.32, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C=C(C=CC1=C2N3CC2(CCCOC(CC(=O)O)OC1)C3=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H19NO7", + "mw": 349.34, + "polararea": 113.37, + "xlogp": 0.91, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CC1CNC(=CC(=O)O)COCCN(C(C)C(=O)O)CCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 108.33, + "xlogp": -0.25, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CCNCC(=O)O.CCOOCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 122.16, + "xlogp": -0.47, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCCCCC(COCC(=O)O)(OCC)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(CC(=O)NCCC(=O)O)C1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H33NO5", + "mw": 355.48, + "polararea": 103.7, + "xlogp": 3.59, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "O=C(O)CCOC(OCCC1COCCOCCO1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O9", + "mw": 322.31, + "polararea": 120.75, + "xlogp": -0.27, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCOCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.81, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)=C(OCC(=O)O)c1cccc(CC)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H24O7", + "mw": 352.38, + "polararea": 102.29, + "xlogp": 2.55, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "COCCNC(O)(COCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO8", + "mw": 253.21, + "polararea": 134.55, + "xlogp": -1.34, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)NCCC(C=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.89, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CCC(=O)O.CCCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O5", + "mw": 192.21, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CC(OCCNC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 112.93, + "xlogp": -1.32, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCCC(OCCOCC(=O)O)C(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O7", + "mw": 278.3, + "polararea": 102.29, + "xlogp": 0.62, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "O=C(O)C(O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H4O6", + "mw": 148.07, + "polararea": 115.06, + "xlogp": -0.52, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O4", + "mw": 154.21, + "polararea": 74.6, + "xlogp": 1.7, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCN1CCN(CC)CC1C(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 81.08, + "xlogp": 1.75, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)=C(C)N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 100.62, + "xlogp": 1.19, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "COOCCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.38, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CCNC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 89.87, + "xlogp": 1.22, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "NC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(CCC(=O)O)OCCOCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.53, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(CC(=O)O)C(C)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CC(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCN(CCNC)CCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O5", + "mw": 276.33, + "polararea": 99.1, + "xlogp": -0.14, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC12CC1NCCOCCOC(C(=O)O)C(OCCCCC(=O)O)N2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O7", + "mw": 360.41, + "polararea": 126.35, + "xlogp": -0.21, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC1OCC(C)(C)C1(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 83.83, + "xlogp": 1.37, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CN(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O5", + "mw": 192.17, + "polararea": 110.1, + "xlogp": -0.78, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14N2O4", + "mw": 166.18, + "polararea": 112.65, + "xlogp": -0.45, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCOCOC1(C)C(CCC(=O)O)CC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 93.06, + "xlogp": 1.34, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "O=C(O)CC(C(=O)O)C1CN1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9NO4", + "mw": 159.14, + "polararea": 96.54, + "xlogp": -0.87, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCC1CCC(C(C(=O)O)C2OCCCCCC2C(=O)O)CO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O6", + "mw": 328.41, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "O=C(O)CCCCC(C(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NCC(OCOC(=O)C(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12N2O7", + "mw": 236.18, + "polararea": 162.17, + "xlogp": -2.67, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)OC(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -0.68, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CC1CNCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 86.63, + "xlogp": -0.23, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CCC.CCOCCOCCOCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H29NO7", + "mw": 311.38, + "polararea": 114.32, + "xlogp": 1.44, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)COCCCCC1CCCOCCN1C(=O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 122.6, + "xlogp": 0.37, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(COCC(=O)O)C1CCOCCC1N1CCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O6", + "mw": 358.44, + "polararea": 108.33, + "xlogp": 0.27, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCC(CCCCC(=O)O)C(CC)CCCNC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO5", + "mw": 315.41, + "polararea": 103.7, + "xlogp": 2.66, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCOCCC(COC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 93.06, + "xlogp": 0.21, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)O.O=CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 103.7, + "xlogp": -0.5, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)COCC=NC(=O)CCCC(CO)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO8", + "mw": 305.28, + "polararea": 153.72, + "xlogp": -1.09, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CC=O.CN.COC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO7", + "mw": 225.2, + "polararea": 143.99, + "xlogp": -0.64, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 1 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCOC(CNCC(=O)O)C(C=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 112.93, + "xlogp": -1.03, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C1COCC(C(C(=O)O)C(=O)O)OCCN1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO7", + "mw": 247.2, + "polararea": 122.16, + "xlogp": -1.7, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCC1OC1CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 87.13, + "xlogp": 0.34, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CC1=CC(CCC(=O)O)(C(C)OC(C)C(=O)O)N=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H19NO5", + "mw": 269.3, + "polararea": 96.19, + "xlogp": 1.5, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "C=O.CO.O=C(O)CNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO6", + "mw": 195.17, + "polararea": 123.93, + "xlogp": -1.83, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CC.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CN1CCNCCC(=C(CCC(=O)O)C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 89.87, + "xlogp": 0.16, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)CC(CC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O5", + "mw": 200.19, + "polararea": 91.67, + "xlogp": 0.7, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(C(=O)O)C1(COCCCC(=O)O)OCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O8", + "mw": 278.26, + "polararea": 111.52, + "xlogp": -0.29, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCC(C)NC(C)CC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.51, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC1CCC(CC(=O)O)C(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(=O)N1CCC(C(CO)(CC(=O)O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO6", + "mw": 301.34, + "polararea": 115.14, + "xlogp": 0.56, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001859_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001859_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..95c66bc23c09b666b94c2ddf3a76e3e9556ba630 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_001859_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCOC(COCCC(=O)O)C(CCOCCOC)C(=O)O,322.35,0.64,111.52,2,15 +1,1,O=C(O)CC(CC(=O)O)C1COCCCO1,232.23,0.36,93.06,2,5 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,1,CCOCOOCCOC(CCO)C(C(=O)O)C(=O)O,296.27,-0.52,131.75,3,13 +5,1,CNCC(C(C)O)C(CCCCCC(C)C(=O)O)CC(=O)O,317.43,1.96,106.86,4,13 +6,0,C=O.CC(NC(=O)C(=O)O)C(=O)O,191.14,-1.52,120.77,3,2 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +9,1,CCNCCCC(C)(C(=O)O)C(=O)O,203.24,0.55,86.63,3,7 +10,1,NC(CC(=O)O)OCC(=O)O,163.13,-1.15,109.85,3,5 +11,0,CC=C(N)CCCN(C(=O)O)C(=O)O,202.21,1.29,103.86,3,4 +12,1,CCOCC(C(=O)O)C(C(C)OCC)C1(C(=O)O)COC(CC)C1,346.42,2.03,102.29,2,11 +13,1,CC(=CC(C)C(C(=O)O)C(=O)O)NCCOCCO,275.3,-0.09,116.09,4,10 +14,1,O=C(O)C1CCC(C(CO)C(=O)O)C1O,218.2,-0.85,115.06,4,4 +15,1,CC(C(=O)O)C(O)C(=O)O,148.11,-0.85,94.83,3,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,0,CCOCCN1CCC(CC(=O)O)OCCC2CC1CC=C2C(=O)O,355.43,1.77,96.3,2,7 +19,1,CCCCCC(OC(C=O)C(=O)O)C(=O)O,232.23,0.69,100.9,2,9 +20,0,C.CC(=O)O.CN.O=CO,153.18,0.0,100.62,3,0 +21,1,CC(C)(CCCC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +22,1,COC(C)C(CO)C(C(=O)O)C(=O)O,206.19,-0.58,104.06,3,6 +23,1,O=C(O)C(COC1COOCCOCCN1)C(=O)O,279.25,-1.32,123.55,3,5 +24,0,C=C(C=CC1=C2N3CC2(CCCOC(CC(=O)O)OC1)C3=O)C(=O)O,349.34,0.91,113.37,2,5 +25,0,,0.0,0.0,0.0,0,0 +26,1,CC1CNC(=CC(=O)O)COCCN(C(C)C(=O)O)CCO1,316.35,-0.25,108.33,3,3 +27,0,CCNCC(=O)O.CCOOCC=O.O=CO,253.25,-0.47,122.16,3,7 +28,1,CCCCCCC(COCC(=O)O)(OCC)OCC(=O)O,306.36,1.89,102.29,2,14 +29,1,O=C(O)CCCCCCC(CC(=O)NCCC(=O)O)C1CCCCC1,355.48,3.59,103.7,3,13 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,O=C(O)CCOC(OCCC1COCCOCCO1)C(=O)O,322.31,-0.27,120.75,2,9 +33,1,CCOCC(CCOC(=O)O)C(=O)O,206.19,0.81,93.06,2,7 +34,1,CCCOCCOC(C(=O)O)=C(OCC(=O)O)c1cccc(CC)c1,352.38,2.55,102.29,2,12 +35,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +36,1,COCCNC(O)(COCOC(=O)O)C(=O)O,253.21,-1.34,134.55,4,9 +37,1,CC(=O)NCCC(C=O)C(C(=O)O)C(=O)O,231.2,-0.89,120.77,3,7 +38,0,CCC(=O)O.CCCC=O.O=CO,192.21,1.17,91.67,2,3 +39,1,CC(C)C(C(=O)O)C(C)C(=O)O,174.2,1.06,74.6,2,4 +40,1,CC(OCCNC(=O)C(=O)O)C(=O)O,205.17,-1.32,112.93,3,5 +41,1,CCCC(OCCOCC(=O)O)C(COC)C(=O)O,278.3,0.62,102.29,2,12 +42,1,O=C(O)C(O)=C(O)C(=O)O,148.07,-0.52,115.06,4,2 +43,0,C.C.CC.O=CO.O=CO,154.21,1.7,74.6,2,0 +44,1,CCCN1CCN(CC)CC1C(CCCC(=O)O)CC(=O)O,314.43,1.75,81.08,2,10 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CCC(C(=O)O)C(CCC(=O)O)=C(C)N,215.25,1.19,100.62,3,6 +47,1,COOCCC(C(=O)O)C(C)C(=O)O,206.19,0.38,93.06,2,7 +48,0,CCCC(CC(=O)O)N(CC1CCNC1)C(=O)O,258.32,1.22,89.87,3,7 +49,1,NC(=CC(=O)O)CC(=O)O,145.11,-0.61,100.62,3,3 +50,1,CC(CCC(=O)O)OCCOCCCCC(=O)O,262.3,1.53,93.06,2,12 +51,0,C.CC.O=C(O)CC(=O)O,150.17,1.21,74.6,2,2 +52,1,CC(CC(=O)O)C(C)OCCC(=O)O,204.22,0.98,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(OCC(=O)O)C(=O)O,218.25,1.51,83.83,2,9 +55,1,CC(O)C(CC(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +56,1,CCCCN(CCNC)CCOC(C(=O)O)C(=O)O,276.33,-0.14,99.1,3,12 +57,1,CC12CC1NCCOCCOC(C(=O)O)C(OCCCCC(=O)O)N2,360.41,-0.21,126.35,4,7 +58,1,CCC1OCC(C)(C)C1(CC(=O)O)C(=O)O,230.26,1.37,83.83,2,4 +59,0,CN(CC(O)CNC(=O)O)C(=O)O,192.17,-0.78,110.1,4,4 +60,0,C.NCCNC(=O)O.O=CO,166.18,-0.45,112.65,4,2 +61,1,CCOCOC1(C)C(CCC(=O)O)CC1C(=O)O,260.29,1.34,93.06,2,8 +62,1,O=C(O)CC(C(=O)O)C1CN1,159.14,-0.87,96.54,3,4 +63,0,CCCC.O=CO.O=CO,150.17,1.21,74.6,2,1 +64,1,CCC1CCC(C(C(=O)O)C2OCCCCCC2C(=O)O)CO1,328.41,2.55,93.06,2,5 +65,1,O=C(O)CCCCC(C(=O)O)C1CCC1,214.26,2.13,74.6,2,7 +66,1,NCC(OCOC(=O)C(N)C(=O)O)C(=O)O,236.18,-2.67,162.17,4,7 +67,1,CC(=CC(=O)O)CC(=O)OC(N)C(=O)O,217.18,-0.68,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CC1CNCCC1C(=O)O,187.19,-0.23,86.63,3,3 +70,0,CCC.CCOCCOCCOCCNC(=O)O.O=CO,311.38,1.44,114.32,3,10 +71,1,O=C(O)COCCCCC1CCCOCCN1C(=O)COCC(=O)O,361.39,0.37,122.6,2,11 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,O=C(O)CCC(COCC(=O)O)C1CCOCCC1N1CCNCC1,358.44,0.27,108.33,3,9 +74,1,CCC(CCCCC(=O)O)C(CC)CCCNC(=O)C(=O)O,315.41,2.66,103.7,3,12 +75,1,CCOCCC(COC)(C(=O)O)C(=O)O,220.22,0.21,93.06,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,CC(=O)O.O=CNC(=O)O,149.1,-0.5,103.7,3,1 +78,1,O=C(O)COCC=NC(=O)CCCC(CO)C(O)C(=O)O,305.28,-1.09,153.72,4,11 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,CC=O.CN.COC(=O)O.O=CC(=O)O,225.2,-0.64,143.99,3,1 +81,1,CCOC(CNCC(=O)O)C(C=O)C(=O)O,233.22,-1.03,112.93,3,9 +82,0,,0.0,0.0,0.0,0,0 +83,1,O=C1COCC(C(C(=O)O)C(=O)O)OCCN1,247.2,-1.7,122.16,3,3 +84,1,CCC1OC1CC(C(=O)O)C(=O)O,188.18,0.34,87.13,2,5 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,CC1=CC(CCC(=O)O)(C(C)OC(C)C(=O)O)N=C1,269.3,1.5,96.19,2,7 +88,0,C=O.CO.O=C(O)CNCC(=O)O,195.17,-1.83,123.93,4,4 +89,0,CC.CCC(C(=O)O)C(=O)O,162.18,1.21,74.6,2,3 +90,1,CN1CCNCCC(=C(CCC(=O)O)C(=O)O)C1,256.3,0.16,89.87,3,4 +91,1,C=C(C)CC(CC(=O)C(=O)O)C(=O)O,200.19,0.7,91.67,2,6 +92,1,COC(C(=O)O)C1(COCCCC(=O)O)OCCO1,278.26,-0.29,111.52,2,9 +93,0,,0.0,0.0,0.0,0,0 +94,1,CCC(C)NC(C)CC(=O)C(C(=O)O)C(=O)O,245.27,0.51,103.7,3,8 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCC1CCC(CC(=O)O)C(C(=O)O)C1,214.26,1.99,74.6,2,4 +99,1,CCC(=O)N1CCC(C(CO)(CC(=O)O)CC(=O)O)CC1,301.34,0.56,115.14,3,7 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002014_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002014_final.json new file mode 100644 index 0000000000000000000000000000000000000000..f8c0fd0d4281edf2b3e062c67a797ae12573b048 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002014_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(CC(=O)O)C(O)=C(C)N1CCCC(C)(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO6", + "mw": 315.37, + "polararea": 107.3, + "xlogp": 1.84, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.77, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "C1COCCO1.O=C(O)NOCCCCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO8", + "mw": 297.3, + "polararea": 134.55, + "xlogp": 0.08, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "O=C(O)CC1=C(C(COCCOCCO)C(=O)O)CCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 113.29, + "xlogp": 1.06, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCCC.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O6", + "mw": 194.18, + "polararea": 111.9, + "xlogp": 0.66, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(C)OCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12N2O5", + "mw": 204.18, + "polararea": 99.43, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCCCN1CCC(C(=O)O)CC1)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O5", + "mw": 342.44, + "polararea": 98.15, + "xlogp": 1.67, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 13 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)C1CCN(C(CO)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 98.07, + "xlogp": -0.77, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC=C(OCC(C)(CC(=O)O)OCCN(CCO)CCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 125.76, + "xlogp": 0.18, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)C(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CC.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.5, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.83, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCOCCOOCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 128.31, + "xlogp": -0.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "O=C(O)CCCC(CCC(=O)O)N1CCCCCCCCCCC1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H33NO5", + "mw": 355.48, + "polararea": 94.91, + "xlogp": 3.83, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CNCN=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16N2O5", + "mw": 196.2, + "polararea": 116.06, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CCCCCCNC(C)=O.O=CC=NC=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 133.13, + "xlogp": 1.26, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC=O.COCCCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O6", + "mw": 250.29, + "polararea": 100.9, + "xlogp": 1.57, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCOCC(OC)C(=O)O)C(CC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O8", + "mw": 308.33, + "polararea": 111.52, + "xlogp": 0.39, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCCCC(=O)OCC(COCCCCCC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 122.16, + "xlogp": 1.81, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCOCCCCCCOCCC(CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O7", + "mw": 320.38, + "polararea": 102.29, + "xlogp": 1.93, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCOCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.81, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCc1ccc(OCCCCCC(=O)O)c(OCCOCC(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O7", + "mw": 354.4, + "polararea": 102.29, + "xlogp": 2.75, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "CNO.COCCO.O=C(O)CCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO8", + "mw": 259.25, + "polararea": 156.55, + "xlogp": -1.63, + "heavycnt": 17, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCC(C)(C)OCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CCCNCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO5", + "mw": 197.23, + "polararea": 118.13, + "xlogp": -0.42, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CC(=O)C(=O)O)OO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O7", + "mw": 206.15, + "polararea": 121.13, + "xlogp": -0.25, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCNCC(CC(=O)O)CC(CCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.34, + "polararea": 106.86, + "xlogp": 0.94, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "O=C(O)C(O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H4O6", + "mw": 148.07, + "polararea": 115.06, + "xlogp": -0.52, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCC(CC)C(CNCCNCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O4", + "mw": 316.44, + "polararea": 98.66, + "xlogp": 1.95, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 15 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "Cc1cc(CC(=O)O)nn1C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8N2O5", + "mw": 212.16, + "polararea": 109.49, + "xlogp": -0.46, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCOC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCN(C(=O)O)C(CCCCNC)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O5", + "mw": 262.31, + "polararea": 99.1, + "xlogp": 1.79, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCC(CCCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "O=C(O)CCN1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "O=C(O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 1.11, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CC(C)(CCC(=CC=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O5", + "mw": 214.22, + "polararea": 91.67, + "xlogp": 1.09, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "NCCCCCCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.63, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(C(=O)O)C(COCCOCCN)COCCOCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 137.54, + "xlogp": 0.21, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCCN(CC)C(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.28, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14N2O4", + "mw": 166.18, + "polararea": 112.65, + "xlogp": -0.45, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "COCCOCC(=CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 93.06, + "xlogp": 1.31, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 94.83, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCOCCOCC(C)CC(C)C(C)C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O7", + "mw": 334.41, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "O=C(O)CCCCC(C(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCNCC(CNC(=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 115.73, + "xlogp": -1.11, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=C(O)Cn1cc(C(=O)O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H7NO6", + "mw": 213.14, + "polararea": 116.83, + "xlogp": -0.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.31, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCOC(C)(C)OCCN(CC(=O)O)C(C)=CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.36, + "polararea": 96.3, + "xlogp": 1.54, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCOC(CCCCCCCCCCC(N)=C=C(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H31NO6", + "mw": 357.45, + "polararea": 130.08, + "xlogp": 3.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCOC(C)=C(CCN1CCC(N(CC)CCC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 90.31, + "xlogp": 2.03, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "COCCC(CCO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": -0.19, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.O=CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 103.7, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)C=C(COCCOCCO)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O9", + "mw": 308.28, + "polararea": 131.75, + "xlogp": -0.9, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCCCN.O=C(O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 137.92, + "xlogp": 0.63, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCC(OCCN)=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 109.85, + "xlogp": 0.58, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CCNCNCCOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16N2O5", + "mw": 208.21, + "polararea": 107.89, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "COCCOCCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O7", + "mw": 250.25, + "polararea": 102.29, + "xlogp": -0.16, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(=O)NC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.56, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "C=C(C)C(COCC)=C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O5", + "mw": 270.32, + "polararea": 83.83, + "xlogp": 2.63, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "NCCC(CC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 117.69, + "xlogp": -0.92, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)=C(N)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO4", + "mw": 257.33, + "polararea": 100.62, + "xlogp": 2.51, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=CC(NC(=O)C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H9NO5", + "mw": 199.16, + "polararea": 103.7, + "xlogp": -0.27, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCC(C(=O)O)C(COC(CO)CCC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O7", + "mw": 278.3, + "polararea": 113.29, + "xlogp": 0.35, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "COCCCCCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O6", + "mw": 248.27, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCOC(CCNC(=O)C(=O)NCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O7", + "mw": 304.3, + "polararea": 142.03, + "xlogp": -1.04, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002014_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002014_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..5b240bf691d7a285774f047a61707e39ad2dbf79 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002014_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(CC(=O)O)C(O)=C(C)N1CCCC(C)(C(=O)O)CC1,315.37,1.84,107.3,3,6 +1,1,CCC(C)C(CCCCC(=O)O)CC(=O)O,230.3,2.77,74.6,2,9 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,C1COCCO1.O=C(O)NOCCCCCO.O=CO,297.3,0.08,134.55,4,6 +5,1,O=C(O)CC1=C(C(COCCOCCO)C(=O)O)CCCC1,316.35,1.06,113.29,3,11 +6,0,CCCC.O=C(O)C(=O)O.O=CO,194.18,0.66,111.9,3,1 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +9,1,CCCCCCCC(C(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +10,1,CC(CCC(=O)O)CC(=O)O,160.17,0.96,74.6,2,5 +11,0,CN=C(C)OCCN(C(=O)O)C(=O)O,204.18,0.71,99.43,2,3 +12,1,CCC(=O)N(CCCCN1CCC(C(=O)O)CC1)CCCC(=O)O,342.44,1.67,98.15,2,11 +13,1,CCCCCCCCCCCCC(C(=O)O)C(=O)O,272.38,4.08,74.6,2,13 +14,1,O=C(O)C1CCN(C(CO)C(=O)O)CC1,217.22,-0.77,98.07,3,4 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CC=C(OCC(C)(CC(=O)O)OCCN(CCO)CCOC)C(=O)O,363.41,0.18,125.76,3,15 +19,1,CCC(C)C(CC(=O)O)C(=O)NCC(=O)O,231.25,0.32,103.7,3,7 +20,0,CC.CN.O=CO.O=CO,153.18,0.0,100.62,3,0 +21,1,O=C(O)CCCCCCC(=O)O,174.2,1.5,74.6,2,7 +22,1,CCOCCC(C)C(C(=O)O)C(=O)O,204.22,0.83,83.83,2,7 +23,1,NCCOCCOOCCCCC(C(=O)O)C(=O)O,279.29,-0.13,128.31,3,13 +24,1,O=C(O)CCCC(CCC(=O)O)N1CCCCCCCCCCC1=O,355.48,3.83,94.91,2,8 +25,0,CC.CNCN=O.O=CO.O=CO,196.2,0.36,116.06,3,2 +26,0,CCCCCCNC(C)=O.O=CC=NC=CC(=O)O.O=CO,316.35,1.26,133.13,3,8 +27,0,CC=O.COCCCCCCC(=O)O.O=CO,250.29,1.57,100.9,2,7 +28,1,CCOC(CCOCC(OC)C(=O)O)C(CC(=O)O)OC,308.33,0.39,111.52,2,13 +29,1,CCCCCC(=O)OCC(COCCCCCC(=O)O)NCC(=O)O,361.44,1.81,122.16,3,17 +30,1,CCCCC(C(=O)O)C(C)C(=O)O,188.22,1.6,74.6,2,6 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCOCCCCCCOCCC(CC(=O)O)OCC(=O)O,320.38,1.93,102.29,2,16 +33,1,CCOCC(CCOC(=O)O)C(=O)O,206.19,0.81,93.06,2,7 +34,1,CCc1ccc(OCCCCCC(=O)O)c(OCCOCC(=O)O)c1,354.4,2.75,102.29,2,14 +35,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +36,0,CNO.COCCO.O=C(O)CCO.O=CO,259.25,-1.63,156.55,6,4 +37,1,CCC(C)(C)OCCCC(C(=O)O)C(=O)O,232.28,1.76,83.83,2,8 +38,0,CCCNCC.O.O=CO.O=CO,197.23,-0.42,118.13,3,3 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CC(=O)C(=O)O)OO,206.15,-0.25,121.13,3,7 +41,1,CCNCC(CC(=O)O)CC(CCCCO)C(=O)O,275.34,0.94,106.86,4,12 +42,1,O=C(O)C(O)=C(O)C(=O)O,148.07,-0.52,115.06,4,2 +43,0,CC.CC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCC(CC)C(CNCCNCCCCC(=O)O)CC(=O)O,316.44,1.95,98.66,4,15 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,Cc1cc(CC(=O)O)nn1C(=O)C(=O)O,212.16,-0.46,109.49,2,2 +47,1,CCOCCOC(CC(=O)O)C(=O)O,206.19,-0.03,93.06,2,8 +48,0,CCCN(C(=O)O)C(CCCCNC)OC(=O)O,262.31,1.79,99.1,3,9 +49,0,CC(=O)O.CCCC(=O)O,148.16,0.96,74.6,2,2 +50,1,CCCC(CCCCCCCCC(=O)O)C(=O)O,258.36,3.69,74.6,2,12 +51,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +52,1,O=C(O)CCN1CCC(C(=O)O)CC1,201.22,0.26,77.84,2,4 +53,1,O=C(O)CCCCCC(=O)O,160.17,1.11,74.6,2,6 +54,1,CC(C)(CCC(=CC=O)C(=O)O)C(=O)O,214.22,1.09,91.67,2,6 +55,1,CC(CCCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +56,1,NCCCCCCCCCCCC(C(=O)O)C(=O)O,273.37,2.63,100.62,3,13 +57,1,CC(C(=O)O)C(COCCOCCN)COCCOCCCC(=O)O,365.42,0.21,137.54,3,18 +58,1,CCCN(CC)C(C)C(CC(=O)O)C(=O)O,231.29,1.28,77.84,2,8 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.NCCNC(=O)O.O=CO,166.18,-0.45,112.65,4,2 +61,1,COCCOCC(=CCCC(=O)O)CCC(=O)O,260.29,1.31,93.06,2,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CO.O=CO.O=CO,154.16,0.04,94.83,3,0 +64,1,CCOCCOCC(C)CC(C)C(C)C(OCC(=O)O)C(=O)O,334.41,1.89,102.29,2,14 +65,1,O=C(O)CCCCC(C(=O)O)C1CCC1,214.26,2.13,74.6,2,7 +66,1,CCNCC(CNC(=O)CC(=O)O)C(=O)O,232.24,-1.11,115.73,4,8 +67,1,O=C(O)Cn1cc(C(=O)O)cc1C(=O)O,213.14,-0.03,116.83,3,4 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCCCC(=O)O,189.21,0.31,86.63,3,8 +70,1,CCOC(C)(C)OCCN(CC(=O)O)C(C)=CCC(=O)O,303.36,1.54,96.3,2,11 +71,1,CCOC(CCCCCCCCCCC(N)=C=C(O)C(=O)O)C(=O)O,357.45,3.35,130.08,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCOC(C)=C(CCN1CCC(N(CC)CCC(=O)O)CC1)C(=O)O,356.46,2.03,90.31,2,11 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,COCCC(CCO)C(C(=O)O)C(=O)O,220.22,-0.19,104.06,3,8 +76,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +77,0,C.O=CNC(=O)O.O=CO,151.12,-0.25,103.7,3,1 +78,1,O=C(O)C=C(COCCOCCO)OCCOCC(=O)O,308.28,-0.9,131.75,3,14 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,CCCCCN.O=C(O)O.O=CC(=O)O,223.22,0.63,137.92,4,4 +81,1,CCC(OCCN)=C(CCC(=O)O)C(=O)O,231.25,0.58,109.85,3,8 +82,0,CCNCNCCOC(=O)O.O=CO,208.21,-0.46,107.89,4,6 +83,1,COCCOCCOCCC(C(=O)O)C(=O)O,250.25,-0.16,102.29,2,11 +84,1,CCCC(=O)NC(C(=O)O)C(=O)O,189.17,-0.56,103.7,3,5 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,C=C(C)C(COCC)=C(CCCCC(=O)O)C(=O)O,270.32,2.63,83.83,2,10 +88,1,NCCC(CC(=O)C(=O)O)C(=O)O,189.17,-0.92,117.69,3,6 +89,1,CCCCC(C(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +90,1,CC(CCCCCC(=O)O)=C(N)CCCC(=O)O,257.33,2.51,100.62,3,10 +91,1,C=CC(NC(=O)C(=O)O)=C(C)C(=O)O,199.16,-0.27,103.7,3,3 +92,1,CCC(C(=O)O)C(COC(CO)CCC(=O)O)OC,278.3,0.35,113.29,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,COCCCCCOCCC(C(=O)O)C(=O)O,248.27,1.0,93.06,2,11 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,CCOC(CCNC(=O)C(=O)NCC(=O)O)CCC(=O)O,304.3,-1.04,142.03,4,10 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002409_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002409_final.json new file mode 100644 index 0000000000000000000000000000000000000000..482953eac37035dbe903d8d7698f80c8524ddc14 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002409_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCN(CCC(C)(C)C(=O)O)C(C)=C(C)N(CC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 81.08, + "xlogp": 2.47, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.91, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCCCCCCCCCCCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H36O5", + "mw": 320.47, + "polararea": 106.1, + "xlogp": 4.28, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C=O.CC(=O)C(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O7", + "mw": 194.14, + "polararea": 128.97, + "xlogp": -1.46, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)C1CCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O4", + "mw": 200.23, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CN1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9NO4", + "mw": 159.14, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC.O=C(O)CCCCCCCCC(=O)CCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H36O5", + "mw": 344.49, + "polararea": 91.67, + "xlogp": 5.21, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 16 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 13 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)C1CCN(C(CO)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 98.07, + "xlogp": -0.77, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.C.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC=C(C(=O)O)N1CC(CCN(CCCC)CCCC)(CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H34N2O4", + "mw": 354.49, + "polararea": 81.08, + "xlogp": 3.04, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCCC(CC(=O)O)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.9, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(C)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCC(C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5", + "mw": 202.21, + "polararea": 83.83, + "xlogp": 0.9, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCOCCOCC(OCCN)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO7", + "mw": 277.27, + "polararea": 128.31, + "xlogp": -0.56, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC1=C(C(=O)O)CN(CC(=O)NCCOCCOCCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26N2O7", + "mw": 358.39, + "polararea": 125.4, + "xlogp": -0.28, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "NC(=O)COCC(=CC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO6", + "mw": 245.23, + "polararea": 126.92, + "xlogp": -0.25, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "COC(COCCC1(CCC(=O)O)CCCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O6", + "mw": 302.37, + "polararea": 93.06, + "xlogp": 2.31, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(=O)NCCCCCCCCCc1cn(CC(=O)O)c(C(=O)O)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H27N3O5", + "mw": 353.42, + "polararea": 121.52, + "xlogp": 2.08, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "O=C(O)C1CCCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C1COC1.CCOCCOCO.O=C(O)CCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26O9", + "mw": 326.34, + "polararea": 131.75, + "xlogp": -0.04, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCOCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.81, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "CCOc1ccc2c(c1)C(=C(CCCCCCCC(=O)O)C(=O)O)O2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H24O6", + "mw": 348.4, + "polararea": 93.06, + "xlogp": 4.09, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CCC(NCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.44, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCC(C)(C)OCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CN(CC=O)CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 94.91, + "xlogp": -0.71, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCCCCCN(CCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 77.84, + "xlogp": 2.6, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "O=C(O)COC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H4O6", + "mw": 148.07, + "polararea": 100.9, + "xlogp": -1.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O4", + "mw": 154.21, + "polararea": 74.6, + "xlogp": 1.7, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(CCCC(=O)O)N1CCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "O=C(O)CCCN1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=C(O)CC1(C(=O)O)CCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O4", + "mw": 200.23, + "polararea": 74.6, + "xlogp": 1.89, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCC(CCCCNC(=O)O)CCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O4", + "mw": 260.33, + "polararea": 98.66, + "xlogp": 2.5, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCC(=O)O.CCCCCCC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O4", + "mw": 262.39, + "polararea": 74.6, + "xlogp": 4.18, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CC(C)(CCC(=CC=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O5", + "mw": 214.22, + "polararea": 91.67, + "xlogp": 1.09, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 83.83, + "xlogp": -0.27, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "COCCCCCCNCCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.34, + "polararea": 95.86, + "xlogp": 1.35, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCNCCOCCOCC(OCC)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO7", + "mw": 363.45, + "polararea": 114.32, + "xlogp": 1.38, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 18 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCN(CCO)C(C)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 98.07, + "xlogp": 0.13, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "O=C(O)NCC1CC(C(=O)O)CO1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 95.86, + "xlogp": -0.26, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14N2O4", + "mw": 166.18, + "polararea": 112.65, + "xlogp": -0.45, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(C)OC(CCCC(=O)O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.53, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 94.83, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCOCCOCC1CCCC(CCC(=O)O)(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O6", + "mw": 330.42, + "polararea": 93.06, + "xlogp": 2.95, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCCCC(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "O=NCC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H9NO7", + "mw": 231.16, + "polararea": 130.33, + "xlogp": -0.22, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=C(O)CNCC(C(=O)O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9NO7", + "mw": 219.15, + "polararea": 144.16, + "xlogp": -1.36, + "heavycnt": 15, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.16, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCOC(C)OCCN(C(C)CCC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO6", + "mw": 305.37, + "polararea": 96.3, + "xlogp": 1.41, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC1(C)CCN(CC(CCCC(=O)O)COCCOCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33NO6", + "mw": 359.46, + "polararea": 96.3, + "xlogp": 2.1, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCN1CCCN(CC2(CC(=O)O)CCCCCCC2)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H34N2O4", + "mw": 354.49, + "polararea": 81.08, + "xlogp": 2.67, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)N(C)CCCCNC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O5", + "mw": 316.4, + "polararea": 106.94, + "xlogp": 1.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCOO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": 1.21, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)C1(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.33, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.O=C(O)CCNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": 0.36, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CC(C)(C(=O)O)C(N)CCCOC(=O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.36, + "polararea": 126.92, + "xlogp": 1.39, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCCCN.O=C(O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 137.92, + "xlogp": 0.63, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CC(=O)O.CC(C)C(=O)O.CCCCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25NO4", + "mw": 235.32, + "polararea": 100.62, + "xlogp": 1.95, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.C.CCN.CCOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO5", + "mw": 213.27, + "polararea": 109.85, + "xlogp": 1.64, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CC(C(C(=O)O)C(=O)O)N1CCCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO4", + "mw": 243.3, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(=O)NC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.56, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCOC(CCO)CC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O6", + "mw": 276.33, + "polararea": 104.06, + "xlogp": 1.51, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "NCCC(CC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 117.69, + "xlogp": -0.92, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCCNCC(CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=CC(=CC(=O)O)CNC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H9NO5", + "mw": 199.16, + "polararea": 103.7, + "xlogp": -0.62, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COCC(CCOCC(OC)C(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.8, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 94.83, + "xlogp": 1.88, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)=C(O)CCOCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O6", + "mw": 302.37, + "polararea": 104.06, + "xlogp": 3.13, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002409_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002409_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..d89d06ddc8ae9dbb52c1f2adf60937c0c02ee3d5 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002409_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCN(CCC(C)(C)C(=O)O)C(C)=C(C)N(CC)CC(=O)O,314.43,2.47,81.08,2,10 +1,1,CCCCCCCC(CC(=O)O)CC(=O)O,230.3,2.91,74.6,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,CC(C)C(=O)O.CCCCCCCCCCCCC(=O)O.O,320.47,4.28,106.1,2,12 +6,0,C=O.CC(=O)C(=O)O.O=C(O)CO,194.14,-1.46,128.97,3,2 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.CCN.O=CO.O=CO,153.18,0.0,100.62,3,0 +9,1,O=C(O)C(C(=O)O)C1CCCCCC1,200.23,1.74,74.6,2,3 +10,1,O=C(O)CN1CC(C(=O)O)C1,159.14,-0.91,77.84,2,3 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CC.O=C(O)CCCCCCCCC(=O)CCCCCCC(=O)O,344.49,5.21,91.67,2,16 +13,1,CCCCCCCCCCCCC(C(=O)O)C(=O)O,272.38,4.08,74.6,2,13 +14,1,O=C(O)C1CCN(C(CO)C(=O)O)CC1,217.22,-0.77,98.07,3,4 +15,0,C.C.O=C(O)CCC(=O)O,150.17,1.21,74.6,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +18,1,CC=C(C(=O)O)N1CC(CCN(CCCC)CCCC)(CC(=O)O)C1,354.49,3.04,81.08,2,13 +19,1,CCCCC(CC(=O)O)C(=O)OCC(=O)O,232.23,0.9,100.9,2,8 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,CC(C)(CCCC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +22,1,CCOCCC(C)=C(C(=O)O)C(=O)O,202.21,0.9,83.83,2,6 +23,1,CCOCCOCC(OCCN)=C(C(=O)O)C(=O)O,277.27,-0.56,128.31,3,11 +24,1,CC1=C(C(=O)O)CN(CC(=O)NCCOCCOCCC(=O)O)CC1,358.39,-0.28,125.4,3,12 +25,0,,0.0,0.0,0.0,0,0 +26,0,,0.0,0.0,0.0,0,0 +27,1,NC(=O)COCC(=CC(=O)O)CCCC(=O)O,245.23,-0.25,126.92,3,9 +28,1,COC(COCCC1(CCC(=O)O)CCCCC1)C(=O)O,302.37,2.31,93.06,2,10 +29,1,CC(=O)NCCCCCCCCCc1cn(CC(=O)O)c(C(=O)O)n1,353.42,2.08,121.52,3,13 +30,1,O=C(O)C1CCCCCC1C(=O)O,186.21,1.35,74.6,2,2 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,0,C1COC1.CCOCCOCO.O=C(O)CCOCC(=O)O,326.34,-0.04,131.75,3,10 +33,1,CCOCC(CCOC(=O)O)C(=O)O,206.19,0.81,93.06,2,7 +34,0,CCOc1ccc2c(c1)C(=C(CCCCCCCC(=O)O)C(=O)O)O2,348.4,4.09,93.06,2,11 +35,1,CC(C)CCC(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,1,CCC(NCCOCCOCC(=O)O)C(=O)O,249.26,-0.44,105.09,3,11 +37,1,CCC(C)(C)OCCCC(C(=O)O)C(=O)O,232.28,1.76,83.83,2,8 +38,0,CN(CC=O)CCC(=O)O.O=CO,191.18,-0.71,94.91,2,5 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCCCCCN(CCCCC(=O)O)CCC(=O)O,273.37,2.6,77.84,2,13 +42,1,O=C(O)COC(=O)C(=O)O,148.07,-1.3,100.9,2,2 +43,0,C.C.CC.O=CO.O=CO,154.21,1.7,74.6,2,0 +44,1,O=C(O)CCCCCCC(CCCC(=O)O)N1CCNCC1,314.43,1.94,89.87,3,12 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,O=C(O)CCCN1CCC(C(=O)O)CC1,215.25,0.65,77.84,2,5 +47,1,O=C(O)CC1(C(=O)O)CCCCCC1,200.23,1.89,74.6,2,3 +48,0,CCC(CCCCNC(=O)O)CCCNC(=O)O,260.33,2.5,98.66,4,10 +49,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +50,0,CC(C)C(=O)O.CCC(=O)O.CCCCCCC,262.39,4.18,74.6,2,6 +51,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +52,1,CCCCC(CCCC(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +53,1,CCC(CC(=O)O)CC(=O)O,160.17,0.96,74.6,2,5 +54,1,CC(C)(CCC(=CC=O)C(=O)O)C(=O)O,214.22,1.09,91.67,2,6 +55,1,C=C(COCC(=O)O)C(=O)O,160.12,-0.27,83.83,2,5 +56,1,COCCCCCCNCCC(C)(C(=O)O)C(=O)O,275.34,1.35,95.86,3,12 +57,1,CCNCCOCCOCC(OCC)C(CCCCC(=O)O)C(=O)O,363.45,1.38,114.32,3,18 +58,1,CCN(CCO)C(C)=C(CC(=O)O)C(=O)O,231.25,0.13,98.07,3,7 +59,0,O=C(O)NCC1CC(C(=O)O)CO1,189.17,-0.26,95.86,3,3 +60,0,C.NCCNC(=O)O.O=CO,166.18,-0.45,112.65,4,2 +61,1,CC(C)OC(CCCC(=O)O)CCOCC(=O)O,262.3,1.53,93.06,2,11 +62,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +63,0,CC.CO.O=CO.O=CO,154.16,0.04,94.83,3,0 +64,1,CCOCCOCC1CCCC(CCC(=O)O)(C(=O)O)CCC1,330.42,2.95,93.06,2,10 +65,1,CCCCC(CCCC(=O)O)CC(=O)O,216.28,2.52,74.6,2,9 +66,1,O=NCC=C(C(=O)O)C(=O)OCCC(=O)O,231.16,-0.22,130.33,2,7 +67,1,O=C(O)CNCC(C(=O)O)=C(O)C(=O)O,219.15,-1.36,144.16,5,6 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNCC(CCC(=O)O)CC(=O)O,189.21,0.16,86.63,3,7 +70,1,CCOC(C)OCCN(C(C)CCC(=O)O)C(C)C(=O)O,305.37,1.41,96.3,2,12 +71,1,CC1(C)CCN(CC(CCCC(=O)O)COCCOCC(=O)O)CC1,359.46,2.1,96.3,2,13 +72,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +73,1,O=C(O)CCN1CCCN(CC2(CC(=O)O)CCCCCCC2)CC1,354.49,2.67,81.08,2,7 +74,1,CC(CCCCCC(=O)O)N(C)CCCCNC(=O)C(=O)O,316.4,1.32,106.94,3,12 +75,1,O=C(O)C(CCCCCCOO)C(=O)O,220.22,1.21,104.06,3,9 +76,1,O=C(O)C1(C(=O)O)CCC1,144.13,0.33,74.6,2,2 +77,0,C.O=C(O)CCNC(=O)O,149.15,0.36,86.63,3,3 +78,1,CC(C)(C(=O)O)C(N)CCCOC(=O)CCCCC(=O)O,303.36,1.39,126.92,3,11 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,CCCCCN.O=C(O)O.O=CC(=O)O,223.22,0.63,137.92,4,4 +81,0,CC(=O)O.CC(C)C(=O)O.CCCCCN,235.32,1.95,100.62,3,4 +82,0,C.C.CCN.CCOC(=O)O.O=CO,213.27,1.64,109.85,3,1 +83,1,CC(C(C(=O)O)C(=O)O)N1CCCCCCC1,243.3,1.43,77.84,2,4 +84,1,CCCC(=O)NC(C(=O)O)C(=O)O,189.17,-0.56,103.7,3,5 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,CCOC(CCO)CC(CCCCC(=O)O)C(=O)O,276.33,1.51,104.06,3,12 +88,1,NCCC(CC(=O)C(=O)O)C(=O)O,189.17,-0.92,117.69,3,6 +89,1,CCCCC(C(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +90,1,CCCNCC(CCCCCC(=O)O)CC(=O)O,259.35,2.11,86.63,3,12 +91,1,C=CC(=CC(=O)O)CNC(=O)C(=O)O,199.16,-0.62,103.7,3,4 +92,1,COCC(CCOCC(OC)C(O)C(=O)O)C(=O)O,280.27,-0.8,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,CCCCCCCC(O)CC(C(=O)O)C(=O)O,246.3,1.88,94.83,3,10 +95,0,,0.0,0.0,0.0,0,0 +96,1,CCC(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,CC(CCC(=O)O)=C(O)CCOCCCCCCC(=O)O,302.37,3.13,104.06,3,13 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002440_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002440_final.json new file mode 100644 index 0000000000000000000000000000000000000000..2a53df1957a6934f81d97074487e8ad928cca1b1 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002440_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCN(CCNCC1CCCCC(C(=O)O)CC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.65, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCOC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.9, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)COCCOCCC(C(=O)O)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O9", + "mw": 294.26, + "polararea": 150.59, + "xlogp": -0.97, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "O=C(O)CCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO6", + "mw": 315.37, + "polararea": 115.14, + "xlogp": 1.52, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O7", + "mw": 196.15, + "polararea": 132.13, + "xlogp": -0.75, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "O=C(O)CCCC(CO)OCCOCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O9", + "mw": 352.38, + "polararea": 131.75, + "xlogp": 0.14, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCN1CCN(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O4", + "mw": 272.34, + "polararea": 81.08, + "xlogp": 0.72, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)C1CCN(C(CO)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 98.07, + "xlogp": -0.77, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCCCCCCCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H38O5", + "mw": 358.52, + "polararea": 94.83, + "xlogp": 5.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 19 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)NC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.47, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CCNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": -0.37, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "O=C(O)C(OCCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O7", + "mw": 208.17, + "polararea": 113.29, + "xlogp": -1.45, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCOCOOCCOCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": 0.51, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C=O.CCC(=O)O.CCCCCNCCOCCOCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H35NO7", + "mw": 365.47, + "polararea": 122.16, + "xlogp": 1.96, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CCNCNC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O5", + "mw": 194.19, + "polararea": 115.73, + "xlogp": -1.3, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCOc1c(C)c(C(=O)O)c(CNCCCC(=O)O)n1CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O5", + "mw": 312.37, + "polararea": 100.79, + "xlogp": 1.87, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC=O.NCCOCCOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 136.15, + "xlogp": -1.03, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCCCCC(COCC(=O)O)(OCC)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCCCCCCCCNC(=O)COCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33NO6", + "mw": 359.46, + "polararea": 112.93, + "xlogp": 2.83, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCOCCOCC(O)C(OCC(OCC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O9", + "mw": 324.33, + "polararea": 131.75, + "xlogp": -0.64, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCOC(C(=O)O)C(COCC(=O)O)OC(C)Cc1ccnnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 128.07, + "xlogp": 0.69, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCOCCNC(=O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO7", + "mw": 249.22, + "polararea": 122.16, + "xlogp": -1.3, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)N1CCC(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 94.91, + "xlogp": 0.03, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCN1CC(OCCOC(CC(=O)O)CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 96.3, + "xlogp": 0.04, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "O=C(O)CO.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CC.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCN(CCNCCCCC(=O)O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O5", + "mw": 318.41, + "polararea": 99.1, + "xlogp": 1.03, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "Cc1cc(CC(=O)O)cn1C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13NO4", + "mw": 211.22, + "polararea": 79.53, + "xlogp": 1.07, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "COCCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(NC(=O)O)N(CC1CCNC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3O4", + "mw": 259.31, + "polararea": 101.9, + "xlogp": 0.97, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(=O)NCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(CC(=O)O)C(C)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CC(CCNC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CCOC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CC(C(=O)O)(C(=O)O)C1CCCCCN1CCCN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O4", + "mw": 272.34, + "polararea": 103.86, + "xlogp": 0.76, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "COC(C)NCCOCCOC(C(=O)O)C(C)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO9", + "mw": 367.4, + "polararea": 132.78, + "xlogp": -0.44, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCC(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 95.86, + "xlogp": 0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(NC(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "NCCNNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11N3O4", + "mw": 165.15, + "polararea": 124.68, + "xlogp": -1.58, + "heavycnt": 11, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCOCCOCCC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CCNC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 94.83, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCOCCOCCC(N)COC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO7", + "mw": 335.4, + "polararea": 128.31, + "xlogp": 0.73, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O5", + "mw": 228.2, + "polararea": 130.05, + "xlogp": -0.23, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "NC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10N2O6", + "mw": 218.16, + "polararea": 152.94, + "xlogp": -2.13, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CC(N)C(C(=O)O)N(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 103.86, + "xlogp": -1.2, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CC(COCCCCNCCOCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO6", + "mw": 305.37, + "polararea": 105.09, + "xlogp": 0.97, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "C=C(C)N1CCC(CC)CC1C(CCCC(=O)O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H33NO5", + "mw": 355.48, + "polararea": 87.07, + "xlogp": 3.37, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCCN1CCCN(CCNCCC2(C(=O)O)CCC2)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33N3O4", + "mw": 355.48, + "polararea": 93.11, + "xlogp": 1.09, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCCCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O5", + "mw": 316.44, + "polararea": 94.83, + "xlogp": 3.69, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(C)OCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 93.06, + "xlogp": 0.36, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)NCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -0.71, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)COCCOCCC(=O)NCC(O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO9", + "mw": 309.27, + "polararea": 162.62, + "xlogp": -2.58, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCOC(=O)O.NCCO.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO7", + "mw": 225.2, + "polararea": 147.15, + "xlogp": -1.09, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "O=C(O)CNCCOCCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 105.09, + "xlogp": -0.83, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.C.COCC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCC(=O)NCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.86, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCC1OC1CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 87.13, + "xlogp": 0.34, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)CC(CC(=O)O)OCC(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.28, + "polararea": 101.65, + "xlogp": 1.09, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CC(=O)NC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.56, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "NCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1cc(C(=O)O)c(C(CCCN)C(=O)O)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 118.44, + "xlogp": 0.51, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=CCC(CC(=O)O)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO5", + "mw": 201.18, + "polararea": 103.7, + "xlogp": -0.39, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(C(=O)O)C1(COCCCC(=O)O)OCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O8", + "mw": 278.26, + "polararea": 111.52, + "xlogp": -0.29, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCC(C)C(O)CCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 94.83, + "xlogp": 1.74, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "O=CN(CCOCCOCCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 113.37, + "xlogp": 0.21, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002440_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002440_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..4baf186d9619d27866c6e36171d11d165e199639 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002440_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCN(CCNCC1CCCCC(C(=O)O)CC1)CC(=O)O,314.43,1.65,89.87,3,9 +1,1,CCCCCOC(CCC(=O)O)CC(=O)O,232.28,1.9,83.83,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,1,O=C(O)COCCOCCC(C(=O)O)C(O)CC(=O)O,294.26,-0.97,150.59,4,12 +5,1,O=C(O)CCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,315.37,1.52,115.14,3,10 +6,0,CCCO.O=C(O)C(=O)O.O=CO,196.15,-0.75,132.13,4,1 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +9,1,CCCCCCCC(C(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +10,1,CC(CCC(=O)O)CC(=O)O,160.17,0.96,74.6,2,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,1,O=C(O)CCCC(CO)OCCOCCOCCOCCC(=O)O,352.38,0.14,131.75,3,18 +13,1,CCCCCCN1CCN(C(C(=O)O)C(=O)O)CC1,272.34,0.72,81.08,2,8 +14,1,O=C(O)C1CCN(C(CO)C(=O)O)CC1,217.22,-0.77,98.07,3,4 +15,1,CC(C(=O)O)C(O)C(=O)O,148.11,-0.85,94.83,3,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +18,1,O=C(O)CCCCCCCC(CCCCCCCCCO)CC(=O)O,358.52,5.01,94.83,3,19 +19,1,CCCC(CC(=O)O)C(=O)NC(C)C(=O)O,231.25,0.47,103.7,3,7 +20,0,CCNC.O=CO.O=CO,151.16,-0.37,86.63,3,1 +21,1,CC(CCCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,6 +22,1,O=C(O)C(OCCOCCO)C(=O)O,208.17,-1.45,113.29,3,8 +23,1,CCOCOOCCOCCCC(C(=O)O)C(=O)O,280.27,0.51,111.52,2,13 +24,0,C=O.CCC(=O)O.CCCCCNCCOCCOCCCC(=O)O,365.47,1.96,122.16,3,15 +25,0,CCNCNC=O.O=CO.O=CO,194.19,-1.3,115.73,4,4 +26,1,CCOc1c(C)c(C(=O)O)c(CNCCCC(=O)O)n1CC,312.37,1.87,100.79,3,10 +27,0,CC=O.NCCOCCOCC(=O)O.O=CO,253.25,-1.03,136.15,3,7 +28,1,CCCCCCC(COCC(=O)O)(OCC)OCC(=O)O,306.36,1.89,102.29,2,14 +29,1,CCCCCCCCCCNC(=O)COCCC(CC(=O)O)C(=O)O,359.46,2.83,112.93,3,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCOCCOCC(O)C(OCC(OCC)C(=O)O)C(=O)O,324.33,-0.64,131.75,3,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,CCOC(C(=O)O)C(COCC(=O)O)OC(C)Cc1ccnnc1C,356.38,0.69,128.07,2,12 +35,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +36,1,O=C(O)CCOCCNC(=O)COCC(=O)O,249.22,-1.3,122.16,3,10 +37,1,CC(=O)N1CCC(C(C(=O)O)C(=O)O)CC1,229.23,0.03,94.91,2,3 +38,1,CCC(C)C(CCC(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +39,1,CCC(C(=O)O)C(CC)C(=O)O,174.2,1.21,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCN1CC(OCCOC(CC(=O)O)CC(=O)O)C1,275.3,0.04,96.3,2,10 +42,0,O=C(O)CO.O=CC(=O)O,150.09,-1.67,111.9,3,2 +43,0,C.CC.CC(=O)O.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCCN(CCNCCCCC(=O)O)CCOCC(=O)O,318.41,1.03,99.1,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,Cc1cc(CC(=O)O)cn1C(C)C(=O)O,211.22,1.07,79.53,2,4 +47,1,COCCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(NC(=O)O)N(CC1CCNC1)C(=O)O,259.31,0.97,101.9,4,6 +49,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +50,1,CC(=O)NCCCC(CCCCC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +51,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +52,1,CC(CC(=O)O)C(C)OCCC(=O)O,204.22,0.98,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CC(CCNC(=O)CCC(=O)O)C(=O)O,217.22,0.08,103.7,3,7 +55,1,CCOC(CC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +56,1,CC(C(=O)O)(C(=O)O)C1CCCCCN1CCCN,272.34,0.76,103.86,3,6 +57,1,COC(C)NCCOCCOC(C(=O)O)C(C)OCCOCC(=O)O,367.4,-0.44,132.78,3,17 +58,1,CCOCC(CC(=O)O)(C(=O)O)C(C)NC,233.26,0.18,95.86,3,8 +59,0,CC(NC(=O)O)C(=O)CCC(=O)O,189.17,0.08,103.7,3,5 +60,0,NCCNNC(=O)O.O=CO,165.15,-1.58,124.68,5,3 +61,1,CCOCCOCCC(CCCC(=O)O)C(=O)O,262.3,1.39,93.06,2,12 +62,1,CCNC(CC(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +63,0,CC.CO.O=CO.O=CO,154.16,0.04,94.83,3,0 +64,1,CCOCCOCCC(N)COC(C)C(CCC(=O)O)C(=O)O,335.4,0.73,128.31,3,15 +65,1,CCCCC(CCCCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +66,1,NC=NC=C(C(=O)O)C(=O)CCCC(=O)O,228.2,-0.23,130.05,3,7 +67,1,NC=C(C(=O)O)C(N)C(=O)OCC(=O)O,218.16,-2.13,152.94,4,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,CC(N)C(C(=O)O)N(C)CC(=O)O,190.2,-1.2,103.86,3,5 +70,1,CC(COCCCCNCCOCCCC(=O)O)C(=O)O,305.37,0.97,105.09,3,15 +71,1,C=C(C)N1CCC(CC)CC1C(CCCC(=O)O)CCOCC(=O)O,355.48,3.37,87.07,2,12 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,O=C(O)CCCN1CCCN(CCNCCC2(C(=O)O)CCC2)CC1,355.48,1.09,93.11,3,11 +74,1,CC(CCCCCC(=O)O)C(C)CCCCCC(O)C(=O)O,316.44,3.69,94.83,3,14 +75,1,CCC(C)OCCOC(C(=O)O)C(=O)O,220.22,0.36,93.06,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,CC(=O)O.O=C(O)NCO,151.12,-0.71,106.86,4,1 +78,1,O=C(O)COCCOCCC(=O)NCC(O)C(O)C(=O)O,309.27,-2.58,162.62,5,12 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,CCOC(=O)O.NCCO.O=CC(=O)O,225.2,-1.09,147.15,4,3 +81,1,O=C(O)CNCCOCCCOCC(=O)O,235.24,-0.83,105.09,3,11 +82,0,C.C.COCC(N)=O.O=CO.O=CO,213.23,-0.21,126.92,3,2 +83,1,CCCC(=O)NCCCCC(C(=O)O)C(=O)O,245.27,0.86,103.7,3,9 +84,1,CCC1OC1CC(C(=O)O)C(=O)O,188.18,0.34,87.13,2,5 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)CC(CC(=O)O)OCC(=O)O)c1,270.28,1.09,101.65,2,8 +88,1,CC(=O)NC(CCC(=O)O)C(=O)O,189.17,-0.56,103.7,3,5 +89,1,NCCCC(C(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +90,1,CCn1cc(C(=O)O)c(C(CCCN)C(=O)O)n1,255.27,0.51,118.44,3,7 +91,1,C=CCC(CC(=O)O)NC(=O)C(=O)O,201.18,-0.39,103.7,3,5 +92,1,COC(C(=O)O)C1(COCCCC(=O)O)OCCO1,278.26,-0.29,111.52,2,9 +93,0,,0.0,0.0,0.0,0,0 +94,1,CCC(C)C(O)CCCCC(C(=O)O)C(=O)O,246.3,1.74,94.83,3,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,CCC(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,O=CN(CCOCCOCCCCC(=O)O)CCC(=O)O,305.33,0.21,113.37,2,15 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002554_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002554_final.json new file mode 100644 index 0000000000000000000000000000000000000000..0362c5b230fb195475afc1ab1ad817aac43157df --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002554_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCOC(COCC(OC)C(C)C(CC(=O)O)OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O8", + "mw": 322.35, + "polararea": 111.52, + "xlogp": 0.63, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 3.06, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "O=C(O)CCCCC(CCCCCN1CCOOC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO6", + "mw": 317.38, + "polararea": 96.3, + "xlogp": 2.11, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C1COCC(C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "COC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCOCC(C)(CC(=O)O)C1COc2ccc(C(=O)O)c1c2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H24O7", + "mw": 352.38, + "polararea": 102.29, + "xlogp": 2.39, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CC1CCC1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(=CC(C(=O)O)=C(C)OCCOCCOCCNCC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H25NO8", + "mw": 359.38, + "polararea": 131.39, + "xlogp": 0.21, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 128.07, + "xlogp": 1.03, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)NCCC(CO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -1.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCOCCOC(COCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": -0.39, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(CCCCC(=O)O)CCNCCN(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O5", + "mw": 318.41, + "polararea": 99.1, + "xlogp": 1.03, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CNCCOC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 95.86, + "xlogp": -0.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "O=C(O)C(CCNCCN1CCCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O4", + "mw": 273.33, + "polararea": 101.9, + "xlogp": -0.95, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCC(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 95.86, + "xlogp": 0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCN1CCNCC1CCOCCOC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O6", + "mw": 332.4, + "polararea": 108.33, + "xlogp": 0.02, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=C=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H29NO7", + "mw": 359.42, + "polararea": 125.32, + "xlogp": 1.92, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)COCCOCCOCCC(CCN1CCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 117.56, + "xlogp": -0.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(OCCOC(C)=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O7", + "mw": 248.23, + "polararea": 110.13, + "xlogp": 0.13, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13N3O4", + "mw": 251.24, + "polararea": 104.45, + "xlogp": 0.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)OC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 100.9, + "xlogp": 0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCOC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O7", + "mw": 304.34, + "polararea": 121.13, + "xlogp": 1.28, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002554_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002554_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..6867e4c7711b5381c5cda1db307725850e3afa93 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002554_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCOC(COCC(OC)C(C)C(CC(=O)O)OC)C(=O)O,322.35,0.63,111.52,2,13 +1,1,O=C(O)CCCCCCCCCCC(=O)O,230.3,3.06,74.6,2,11 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,O=C(O)CCCCC(CCCCCN1CCOOC1)C(=O)O,317.38,2.11,96.3,2,12 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,O=C(O)C(CCCCCCO)C(=O)O,204.22,0.71,94.83,3,8 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C1COCC(C(=O)O)O1,218.2,-0.03,93.06,2,4 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,CC(=O)C(C(=O)O)C(=O)O,146.1,-0.64,91.67,2,3 +17,1,COC(C)(C(=O)O)C(=O)O,148.11,-0.44,83.83,2,3 +18,1,CCOCCOCC(C)(CC(=O)O)C1COc2ccc(C(=O)O)c1c2,352.38,2.39,102.29,2,10 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,O=C(O)CC1CCC1CC(=O)O,172.18,0.96,74.6,2,4 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(=CC(C(=O)O)=C(C)OCCOCCOCCNCC=O)C(=O)O,359.38,0.21,131.39,3,15 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2,352.34,1.03,128.07,2,12 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CC(=O)NCCC(CO)C(C(=O)O)C(=O)O,233.22,-1.09,123.93,4,7 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCOCCOC(COCCOCC(=O)O)C(=O)O,280.27,-0.39,111.52,2,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCOC(CCCCC(=O)O)CCNCCN(C)CC(=O)O,318.41,1.03,99.1,3,15 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CNCCOC(CCC(=O)O)CC(=O)O,219.24,-0.07,95.86,3,9 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,O=C(O)C(CCNCCN1CCCNCC1)C(=O)O,273.33,-0.95,101.9,4,8 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCOCC(CC(=O)O)(C(=O)O)C(C)NC,233.26,0.18,95.86,3,8 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CCN1CCNCC1CCOCCOC(CC(=O)O)CC(=O)O,332.4,0.02,108.33,3,12 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=C=C(O)C(=O)O,359.42,1.92,125.32,4,14 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,O=C(O)COCCOCCOCCC(CCN1CCNCC1)C(=O)O,362.42,-0.49,117.56,3,15 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCC(OCCOC(C)=O)C(C(=O)O)C(=O)O,248.23,0.13,110.13,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(=O)C(=O)O,190.15,-0.13,100.9,2,5 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1,251.24,0.39,104.45,3,4 +91,1,C=C(C)C(CC(=O)O)OC(=O)C(=O)O,202.16,0.03,100.9,2,4 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,CCC(CCOC(=O)CO)C(CCCCC(=O)O)C(=O)O,304.34,1.28,121.13,3,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002955_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002955_final.json new file mode 100644 index 0000000000000000000000000000000000000000..2e0e4046a7fa9cb452352d1cc40a3a93a795d86a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002955_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCOC(COCC(OC)=C(C)C(CC)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O7", + "mw": 318.37, + "polararea": 102.29, + "xlogp": 1.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "O=C(O)CC(CCCCCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 94.83, + "xlogp": 1.49, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCNC(=O)CO.CCO.O=C1CO1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO9", + "mw": 299.28, + "polararea": 173.76, + "xlogp": -1.94, + "heavycnt": 20, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCC(CCC(O)(O)CCNCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 127.09, + "xlogp": 1.18, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)C1(CCCO)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5", + "mw": 202.21, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO5", + "mw": 163.13, + "polararea": 109.85, + "xlogp": -1.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CC=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O4", + "mw": 202.21, + "polararea": 103.86, + "xlogp": 1.29, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC=O.CCCCCC(=O)O.CCOCCOCCOC.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H34O8", + "mw": 354.44, + "polararea": 119.36, + "xlogp": 2.24, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CNCC(CCCCCCOC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 95.86, + "xlogp": 1.27, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)OC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "COC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(CC(=O)O)OCCCOCCOCCN1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 105.53, + "xlogp": 1.09, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CC.NCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.34, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "O=C(O)C(CCCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.44, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC.CCC(=O)O.CCCCC(=O)O.COCCOCCCCC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H38O7", + "mw": 366.5, + "polararea": 110.13, + "xlogp": 3.79, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CCO.COCCOC.O=C1CNCCN1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H28N2O8", + "mw": 328.36, + "polararea": 154.42, + "xlogp": -1.61, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 3 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCOCC1OCC(=O)OCCOC1CC=C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22O10", + "mw": 362.33, + "polararea": 137.82, + "xlogp": -0.19, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 9 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(CCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO7", + "mw": 319.35, + "polararea": 113.37, + "xlogp": 0.11, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCOCCOC(C(=O)O)C(CC)c1ccc(CCCC(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H26N2O6", + "mw": 354.4, + "polararea": 118.84, + "xlogp": 1.88, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=CCC(COCCOCC(=O)O)=NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO7", + "mw": 247.2, + "polararea": 122.49, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)NCCC(CO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -1.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CC.CNCC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.22, + "polararea": 103.7, + "xlogp": -0.17, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC(=O)O)(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.34, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CC(=O)C(=O)O)OO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O7", + "mw": 206.15, + "polararea": 121.13, + "xlogp": -0.25, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCCCOCC(COCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O7", + "mw": 278.3, + "polararea": 102.29, + "xlogp": 0.62, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CC(C(=O)O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 94.83, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "O=C(O)CCCCCOC1CCCCNCC1OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO6", + "mw": 317.38, + "polararea": 105.09, + "xlogp": 1.26, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "O=C(O)C=CC(=CNCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO5", + "mw": 215.2, + "polararea": 106.86, + "xlogp": -0.43, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CCNC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 89.87, + "xlogp": 1.22, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.7, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(=O)NCCCC(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 112.93, + "xlogp": 0.09, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(OCCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.31, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCOCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.37, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(N)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9NO4", + "mw": 159.14, + "polararea": 100.62, + "xlogp": -0.37, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCNCC(=C(C(=O)O)C(=O)O)N1CCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22N2O4", + "mw": 270.33, + "polararea": 89.87, + "xlogp": 0.9, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "CCOCCOCCOCCC(=O)O.NCCOCCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO9", + "mw": 369.41, + "polararea": 154.61, + "xlogp": -0.22, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CNC(C)C(CCCO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 106.86, + "xlogp": -0.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "O=C(O)NCC(O)CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO6", + "mw": 193.16, + "polararea": 127.09, + "xlogp": -1.55, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCOCCOC(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.53, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "O=C(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O6", + "mw": 162.1, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "O=C(O)CCC(CCCCC1COCCOCCOC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O7", + "mw": 332.39, + "polararea": 102.29, + "xlogp": 1.79, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCNC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 112.93, + "xlogp": -0.42, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=C(O)COC(=O)c1nocc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H5NO7", + "mw": 215.12, + "polararea": 126.93, + "xlogp": -0.39, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNCN(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 89.87, + "xlogp": -0.98, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CCC(C)C(=O)O.CCOCC(OCC)C(=O)O.CNC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31NO6", + "mw": 309.4, + "polararea": 105.09, + "xlogp": 1.47, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCCCC(CCOCCN1CC(C(=O)O)N=C1C)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O6", + "mw": 358.44, + "polararea": 108.66, + "xlogp": 1.63, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CCC1(C(=O)O)CCOCCN(C)CCCN(COCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32N2O6", + "mw": 360.45, + "polararea": 99.54, + "xlogp": 0.96, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCC(OCCCC(=O)O)C(COCCC(O)C(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O8", + "mw": 322.35, + "polararea": 122.52, + "xlogp": 0.51, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "COC(CCC=O)OC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O7", + "mw": 220.18, + "polararea": 110.13, + "xlogp": -0.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)NCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -0.71, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "NCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO9", + "mw": 311.29, + "polararea": 146.77, + "xlogp": -1.17, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(C)OC(CN)C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCOCCOC(CN)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 119.08, + "xlogp": -0.46, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16N2O6", + "mw": 272.26, + "polararea": 121.88, + "xlogp": 0.32, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CC(OCCC(=O)O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 104.06, + "xlogp": 0.35, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CC(=O)NC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO5", + "mw": 161.11, + "polararea": 103.7, + "xlogp": -1.34, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1cc(C(=O)O)c(C(=CCCN)C(=O)O)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O4", + "mw": 253.26, + "polararea": 118.44, + "xlogp": 0.42, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)OC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O7", + "mw": 204.13, + "polararea": 121.13, + "xlogp": -0.47, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CC(CO)CCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O6", + "mw": 248.27, + "polararea": 115.06, + "xlogp": 0.32, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)COC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 104.06, + "xlogp": -1.47, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(C)(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCCCC(OCCCCC(=O)O)C(=O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O7", + "mw": 304.34, + "polararea": 110.13, + "xlogp": 1.49, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002955_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002955_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..ed0434a3d27c7c8444304d2d3987c7e8ccdd4ee9 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_002955_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCOC(COCC(OC)=C(C)C(CC)CC(=O)O)C(=O)O,318.37,1.91,102.29,2,12 +1,1,O=C(O)CC(CCCCCCO)CC(=O)O,232.28,1.49,94.83,3,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCNC(=O)CO.CCO.O=C1CO1.O=CO.O=CO,299.28,-1.94,173.76,5,2 +5,1,CCC(CCC(O)(O)CCNCCCCCC(=O)O)C(=O)O,319.4,1.18,127.09,5,14 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +9,1,O=C(O)C(C(=O)O)C1(CCCO)CC1,202.21,0.32,94.83,3,6 +10,1,NC(CC(=O)O)OCC(=O)O,163.13,-1.15,109.85,3,5 +11,0,CC=C(N)CCCN(C(=O)O)C(=O)O,202.21,1.29,103.86,3,4 +12,0,CC=O.CCCCCC(=O)O.CCOCCOCCOC.O=CO,354.44,2.24,119.36,2,11 +13,1,CNCC(CCCCCCOC)=C(C(=O)O)C(=O)O,273.33,1.27,95.86,3,11 +14,1,CCC(C(=O)O)C(C)OC(CO)C(=O)O,220.22,-0.05,104.06,3,7 +15,1,CC(C(=O)O)C(O)C(=O)O,148.11,-0.85,94.83,3,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,COC(C)(C(=O)O)C(=O)O,148.11,-0.44,83.83,2,3 +18,1,CC(CC(=O)O)OCCCOCCOCCN1CCC(C(=O)O)CC1,361.44,1.09,105.53,2,14 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,CC.NCC(=O)O.O=CO,151.16,-0.24,100.62,3,1 +21,1,CCC(CC(=O)O)OCC(=O)O,176.17,0.34,83.83,2,6 +22,1,O=C(O)C(CCCOCCO)C(=O)O,206.19,-0.44,104.06,3,8 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,0,CC.CCC(=O)O.CCCCC(=O)O.COCCOCCCCC=O,366.5,3.79,110.13,2,12 +25,0,,0.0,0.0,0.0,0,0 +26,0,CCO.COCCOC.O=C1CNCCN1.O=CO.O=CO,328.36,-1.61,154.42,5,3 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,CCOCC1OCC(=O)OCCOC1CC=C(OCC(=O)O)C(=O)O,362.33,-0.19,137.82,2,9 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(CCC(=O)C(=O)O)C(=O)O,319.35,0.11,113.37,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,CCOCCOC(C(=O)O)C(CC)c1ccc(CCCC(=O)O)nn1,354.4,1.88,118.84,2,13 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,1,O=CCC(COCCOCC(=O)O)=NC(=O)O,247.2,-0.19,122.49,2,9 +37,1,CC(=O)NCCC(CO)C(C(=O)O)C(=O)O,233.22,-1.09,123.93,4,7 +38,0,CC.CNCC=O.O=CO.O=CO,195.22,-0.17,103.7,3,2 +39,1,CCC(CC(=O)O)(OC)C(=O)O,176.17,0.34,83.83,2,5 +40,1,O=C(O)CCC(CC(=O)C(=O)O)OO,206.15,-0.25,121.13,3,7 +41,1,CCCCOCC(COCCOCC(=O)O)C(=O)O,278.3,0.62,102.29,2,13 +42,1,CC(C(=O)O)=C(O)C(=O)O,146.1,-0.01,94.83,3,2 +43,0,CCCC.O=CO.O=CO,150.17,1.21,74.6,2,1 +44,1,O=C(O)CCCCCOC1CCCCNCC1OCC(=O)O,317.38,1.26,105.09,3,10 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,O=C(O)C=CC(=CNCCO)CC(=O)O,215.2,-0.43,106.86,4,7 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CCNC1)C(=O)O,258.32,1.22,89.87,3,7 +49,1,O=C(O)CC(O)CC(=O)O,148.11,-0.7,94.83,3,4 +50,1,CC(=O)NCCCC(CCOCC(=O)O)C(=O)O,261.27,0.09,112.93,3,10 +51,0,C.CC.O=C(O)CC(=O)O,150.17,1.21,74.6,2,2 +52,1,CC(C)(OCCC(=O)O)OCC(=O)O,206.19,0.31,93.06,2,7 +53,1,CCC(CC(=O)O)CC(=O)O,160.17,0.96,74.6,2,5 +54,1,CCCOCCC(CCC(=O)O)C(=O)O,218.25,1.37,83.83,2,9 +55,1,C=C(N)C(CC(=O)O)C(=O)O,159.14,-0.37,100.62,3,4 +56,1,CCNCC(=C(C(=O)O)C(=O)O)N1CCCCCC1,270.33,0.9,89.87,3,6 +57,0,CCOCCOCCOCCC(=O)O.NCCOCCC=O.O=CO,369.41,-0.22,154.61,3,15 +58,1,CNC(C)C(CCCO)(CC(=O)O)C(=O)O,233.26,-0.09,106.86,4,8 +59,0,O=C(O)NCC(O)CC(O)C(=O)O,193.16,-1.55,127.09,5,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCOCCOC(CCCC(=O)O)CCC(=O)O,262.3,1.53,93.06,2,12 +62,1,O=C(O)CC(C(=O)O)C(=O)O,162.1,-0.75,111.9,3,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,O=C(O)CCC(CCCCC1COCCOCCOC1)C(=O)O,332.39,1.79,102.29,2,9 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,CCNC=C(C(=O)O)C(=O)OCCC(=O)O,231.2,-0.42,112.93,3,7 +67,1,O=C(O)COC(=O)c1nocc1C(=O)O,215.12,-0.39,126.93,2,4 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNCN(CC(=O)O)C(C)C(=O)O,190.2,-0.98,89.87,3,6 +70,0,CCC(C)C(=O)O.CCOCC(OCC)C(=O)O.CNC,309.4,1.47,105.09,3,8 +71,1,CCCCCC(CCOCCN1CC(C(=O)O)N=C1C)OCC(=O)O,358.44,1.63,108.66,2,14 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,0,CCC1(C(=O)O)CCOCCN(C)CCCN(COCC(=O)O)CC1,360.45,0.96,99.54,2,6 +74,1,CCC(OCCCC(=O)O)C(COCCC(O)C(=O)O)OC,322.35,0.51,122.52,3,14 +75,1,COC(CCC=O)OC(C(=O)O)C(=O)O,220.18,-0.51,110.13,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,CC(=O)O.O=C(O)NCO,151.12,-0.71,106.86,4,1 +78,1,NCCOOC(CCOCC(=O)O)OCCOCC(=O)O,311.29,-1.17,146.77,3,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(C)OC(CN)C(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,,0.0,0.0,0.0,0,0 +83,1,CCCOCCOC(CN)C(C(=O)O)C(=O)O,249.26,-0.46,119.08,3,10 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CC(=O)O)OCC(=O)O,272.26,0.32,121.88,3,7 +88,1,CC(OCCC(=O)O)=C(O)C(=O)O,190.15,0.35,104.06,3,5 +89,1,CC(=O)NC(C(=O)O)C(=O)O,161.11,-1.34,103.7,3,3 +90,1,CCn1cc(C(=O)O)c(C(=CCCN)C(=O)O)n1,253.26,0.42,118.44,3,6 +91,1,C=C(O)C(CC(=O)O)OC(=O)C(=O)O,204.13,-0.47,121.13,3,4 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CC(CO)CCCCCO)C(=O)O,248.27,0.32,115.06,4,10 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)COC(CO)C(=O)O,164.11,-1.47,104.06,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCOCCC(C(=O)O)C(C)(O)C(=O)O,220.22,-0.05,104.06,3,7 +99,1,CCCCC(OCCCCC(=O)O)C(=O)COCC(=O)O,304.34,1.49,110.13,2,14 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003020_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003020_final.json new file mode 100644 index 0000000000000000000000000000000000000000..a5aae807cdb564c33e63ef3741cd198748fb2398 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003020_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CC(CNCC(=O)O)=C(CN)OCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O7", + "mw": 320.34, + "polararea": 140.34, + "xlogp": -0.97, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCC(C)C(COC(=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CCCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": -0.21, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "C.CCOCCC(=O)O.O=C(O)CCCOO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O9", + "mw": 300.3, + "polararea": 150.59, + "xlogp": 1.18, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCCCCCC(OCC(=O)O)C(C)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O7", + "mw": 320.38, + "polararea": 102.29, + "xlogp": 1.93, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCCC.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O6", + "mw": 194.18, + "polararea": 111.9, + "xlogp": 0.66, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "O=C(O)C1(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.33, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CC.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "CCOCC.CO.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O6", + "mw": 210.23, + "polararea": 104.06, + "xlogp": 0.2, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "CCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "NC(=O)O.NCCNCCN.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N4O4", + "mw": 210.23, + "polararea": 164.69, + "xlogp": -2.18, + "heavycnt": 14, + "hbonddonor": 6, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCO.COCCOCCCN.O=C(O)CCNC(=O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30N2O8", + "mw": 354.4, + "polararea": 168.41, + "xlogp": -0.95, + "heavycnt": 24, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C=C(CCC)C(=O)O.CC(=O)NCC(=O)O.CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO6", + "mw": 277.32, + "polararea": 123.93, + "xlogp": 0.63, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CCNC.CCNCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23N3O4", + "mw": 225.29, + "polararea": 124.68, + "xlogp": -0.86, + "heavycnt": 15, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 106.1, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H14N2O4", + "mw": 154.17, + "polararea": 126.64, + "xlogp": -1.1, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCOCCOCCOCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O8", + "mw": 364.44, + "polararea": 111.52, + "xlogp": 1.81, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 19 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "CC(=O)O.CCCCCOCC(=O)O.N=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO6", + "mw": 237.25, + "polararea": 124.75, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H19NO4", + "mw": 157.21, + "polararea": 109.6, + "xlogp": 1.47, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.5, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(CCCCO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCC(COCCCC(=O)O)C(C)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O6", + "mw": 276.33, + "polararea": 93.06, + "xlogp": 1.77, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O.COCCOCCCNC(C)=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H35NO7", + "mw": 365.47, + "polararea": 122.16, + "xlogp": 2.31, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CNCNC(C)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O5", + "mw": 194.19, + "polararea": 115.73, + "xlogp": -1.3, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "O=C(O)C=CC=NNC=CC(=O)NCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N4O6", + "mw": 314.3, + "polararea": 149.35, + "xlogp": -0.88, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)CCCCCCOCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.29, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CC(=O)O)C(CCCCNC(=O)CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 133.16, + "xlogp": -0.15, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(=O)NC(CC(=O)O)OCCOCCNC(=O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O9", + "mw": 364.35, + "polararea": 160.49, + "xlogp": -1.44, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(C(=O)O)C1CCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCOCCOCC(OCC)C(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O8", + "mw": 322.35, + "polararea": 111.52, + "xlogp": 0.64, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CCOC(=O)O.COCOC.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O7", + "mw": 212.2, + "polararea": 102.29, + "xlogp": 0.64, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "O=C(O)CCCCOCCNC(=O)CNCc1cnncc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N4O6", + "mw": 354.36, + "polararea": 150.74, + "xlogp": -0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCC(C)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "COCCNOCCOCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 114.32, + "xlogp": -0.65, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCNC(=O)CC(CC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 115.73, + "xlogp": -0.97, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CCCNC(=O)O.CCN.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18N2O4", + "mw": 194.23, + "polararea": 112.65, + "xlogp": 0.33, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCCC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO4", + "mw": 175.18, + "polararea": 86.63, + "xlogp": -0.09, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CN.O=C(O)CON1CC1=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 129.93, + "xlogp": -1.88, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(=O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O5", + "mw": 272.34, + "polararea": 91.67, + "xlogp": 3.02, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "C.C=CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": 0.73, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CC(C)CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC(=O)O.CCCCCCNc1ccccc1.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O4", + "mw": 312.41, + "polararea": 112.65, + "xlogp": 2.8, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CN(C)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 77.84, + "xlogp": 0.56, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "O=CCC(=O)NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -0.99, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "COC(C)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.83, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCCCNCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.26, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "C.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CCCCC.CCNCC(=O)O.O=C(O)C1CC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO4", + "mw": 261.36, + "polararea": 86.63, + "xlogp": 2.36, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": 0.36, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCOCC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O5", + "mw": 208.25, + "polararea": 83.83, + "xlogp": 1.61, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(N)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "O=C(O)CCOC1CN(C(=O)C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 104.14, + "xlogp": -1.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "C.CC(C)N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 100.62, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCOCCCOCCC(N)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO6", + "mw": 277.32, + "polararea": 119.08, + "xlogp": 0.32, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCc1nnn(CCC(CC(=O)O)C(=O)O)c1CNCCCCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N4O5", + "mw": 356.42, + "polararea": 137.57, + "xlogp": 0.66, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CCC(=O)O.O=C(O)N1CCN(CO)CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 101.31, + "xlogp": -0.29, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "O=C(O)CNCCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -1.11, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCC.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 100.62, + "xlogp": 1.38, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCOCCOCC(COC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O7", + "mw": 264.27, + "polararea": 102.29, + "xlogp": 0.09, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "CC(=O)O.CC(C)C(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CO.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 115.06, + "xlogp": -1.63, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCN(C)C1(C(C(=O)O)C(=O)O)COCCOCCOCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO8", + "mw": 335.35, + "polararea": 114.76, + "xlogp": -0.5, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(CCOCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.37, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "O=CCNC(=O)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "C=C(COC(COC)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 93.06, + "xlogp": 0.13, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "CC(=O)O.NC=O.NCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O5", + "mw": 194.19, + "polararea": 143.71, + "xlogp": -1.39, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C=C(C=CC(=O)O)CCC.CC(=O)O.Cc1cn(C)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O4", + "mw": 297.36, + "polararea": 105.31, + "xlogp": 2.2, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCCCCCN(CC(=O)O)C(CN1CCNCC1)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33N3O4", + "mw": 355.48, + "polararea": 93.11, + "xlogp": 1.61, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "COCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.05, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "Cn1cc(CNC(=CCC(=O)O)COCOOCC(O)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20N4O8", + "mw": 360.32, + "polararea": 165.26, + "xlogp": -1.37, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 9, + "rotbonds": 13 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCCCCC(=O)NCC(CCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO5", + "mw": 315.41, + "polararea": 103.7, + "xlogp": 2.81, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "CCCCCO.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O6", + "mw": 222.24, + "polararea": 111.9, + "xlogp": 0.53, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": -0.21, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCC(C)C(O)CN1CCN(CC(=O)O)C(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O5", + "mw": 302.37, + "polararea": 101.31, + "xlogp": -0.06, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.CNCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": -0.37, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCOCCN.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 126.92, + "xlogp": -0.66, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCC(=CC(=O)O)C(C#N)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15NO4", + "mw": 225.24, + "polararea": 98.39, + "xlogp": 1.8, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "NCCCCNC(=O)C(O)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14N2O6", + "mw": 246.22, + "polararea": 149.95, + "xlogp": -1.18, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.59, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 132.12, + "xlogp": -1.7, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCOCCOCC(COCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": -0.39, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO6", + "mw": 193.15, + "polararea": 137.92, + "xlogp": -1.6, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "NCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "CC(=O)O.CCC.NCCCNC(=O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24N2O5", + "mw": 264.32, + "polararea": 129.72, + "xlogp": 0.43, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.COC(=O)O.O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O8", + "mw": 214.17, + "polararea": 152.63, + "xlogp": -0.33, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "O=CCOCCOCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O7", + "mw": 276.28, + "polararea": 110.13, + "xlogp": 0.56, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CO)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O7", + "mw": 250.25, + "polararea": 113.29, + "xlogp": -0.42, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "CC.CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(=O)O.CCOCCOCCCCN.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H31NO7", + "mw": 313.39, + "polararea": 139.31, + "xlogp": 0.57, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003020_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003020_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..64e042c31ed93e165f2dad250f960bd2afa6231c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003020_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CC(CNCC(=O)O)=C(CN)OCCOCCOCC(=O)O,320.34,-0.97,140.34,4,14 +1,1,CCC(C)C(COC(=O)CC(=O)O)C(=O)O,232.23,0.75,100.9,2,7 +2,0,CCCO.O=CO.O=CO,152.15,-0.21,94.83,3,1 +3,0,,0.0,0.0,0.0,0,0 +4,0,C.CCOCCC(=O)O.O=C(O)CCCOO.O=CO,300.3,1.18,150.59,4,8 +5,1,CCCCCCC(OCC(=O)O)C(C)OCCOCC(=O)O,320.38,1.93,102.29,2,15 +6,0,CCCC.O=C(O)C(=O)O.O=CO,194.18,0.66,111.9,3,1 +7,1,O=C(O)C1(C(=O)O)CCC1,144.13,0.33,74.6,2,2 +8,0,CC.CN.O=CO.O=CO,153.18,0.0,100.62,3,0 +9,0,CCOCC.CO.O=C(O)CC(=O)O,210.23,0.2,104.06,3,4 +10,0,CCCCN.O=CO.O=CO,165.19,0.15,100.62,3,2 +11,0,NC(=O)O.NCCNCCN.O=CO,210.23,-2.18,164.69,6,4 +12,0,CCO.COCCOCCCN.O=C(O)CCNC(=O)CC(=O)O,354.4,-0.95,168.41,5,11 +13,0,C=C(CCC)C(=O)O.CC(=O)NCC(=O)O.CCO,277.32,0.63,123.93,4,5 +14,0,CCNC.CCNCN.O=CO.O=CO,225.29,-0.86,124.68,5,3 +15,0,CC(=O)O.CCC(=O)O.O,152.15,-0.25,106.1,2,1 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,0,C.NCN.O=CO.O=CO,154.17,-1.1,126.64,4,0 +18,1,CCOCCOCCOCCOCCC(CCC(=O)O)CCC(=O)O,364.44,1.81,111.52,2,19 +19,0,CC(=O)O.CCCCCOCC(=O)O.N=O,237.25,1.7,124.75,3,6 +20,0,C.C.C.N.O=CO.O=CO,157.21,1.47,109.6,3,0 +21,1,O=C(O)CCCCCCC(=O)O,174.2,1.5,74.6,2,7 +22,1,CC(CCCCO)C(C(=O)O)C(=O)O,204.22,0.57,94.83,3,7 +23,1,CCC(COCCCC(=O)O)C(C)OC(C)C(=O)O,276.33,1.77,93.06,2,11 +24,0,CCC(=O)O.CCCCCC(=O)O.COCCOCCCNC(C)=O,365.47,2.31,122.16,3,12 +25,0,CNCNC(C)=O.O=CO.O=CO,194.19,-1.3,115.73,4,2 +26,0,O=C(O)C=CC=NNC=CC(=O)NCCOCCNC(=O)O,314.3,-0.88,149.35,5,11 +27,1,O=C(O)CCCCCCOCCCCC(=O)O,246.3,2.29,83.83,2,12 +28,1,CCOC(CC(=O)O)C(CCCCNC(=O)CO)C(=O)O,305.33,-0.15,133.16,4,12 +29,1,CC(=O)NC(CC(=O)O)OCCOCCNC(=O)CCOCC(=O)O,364.35,-1.44,160.49,4,15 +30,1,CC(C(=O)O)C1CCCC1C(=O)O,186.21,1.21,74.6,2,3 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCOCCOCC(OCC)C(CCOCC(=O)O)C(=O)O,322.35,0.64,111.52,2,15 +33,0,CCOC(=O)O.COCOC.O=CO,212.2,0.64,102.29,2,3 +34,1,O=C(O)CCCCOCCNC(=O)CNCc1cnncc1C(=O)O,354.36,-0.35,150.74,4,13 +35,1,CCC(C)CC(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,COCCNOCCOCCC(=O)O.O=CO,253.25,-0.65,114.32,3,10 +37,1,CCNC(=O)CC(CC(=O)O)NCC(=O)O,232.24,-0.97,115.73,4,8 +38,0,CCCNC(=O)O.CCN.O=CO,194.23,0.33,112.65,4,2 +39,1,CCCC(NCC(=O)O)C(=O)O,175.18,-0.09,86.63,3,6 +40,0,CN.O=C(O)CON1CC1=O.O=CO,208.17,-1.88,129.93,3,3 +41,1,O=C(O)CCCCCCC(=O)CCCCCC(=O)O,272.34,3.02,91.67,2,13 +42,0,C.C=CO.O=CO.O=CO,152.15,0.73,94.83,3,0 +43,0,CC(C)CC(=O)O.O=CO,148.16,0.82,74.6,2,2 +44,0,CC(=O)O.CCCCCCNc1ccccc1.NCC(=O)O,312.41,2.8,112.65,4,7 +45,0,C.CN(C)C(=O)O.O=CO,151.16,0.56,77.84,2,0 +46,1,O=CCC(=O)NC(CC(=O)O)CC(=O)O,217.18,-0.99,120.77,3,7 +47,1,COC(C)C(C(=O)O)C(C)(C)C(=O)O,204.22,0.83,83.83,2,5 +48,1,O=C(O)CCCCCCNCCCCCC(=O)O,259.35,2.26,86.63,3,13 +49,0,C.O=CCC(=O)O.O=CO,150.13,-0.0,91.67,2,2 +50,0,CCCCC.CCNCC(=O)O.O=C(O)C1CC1,261.36,2.36,86.63,3,6 +51,0,CCCNC(=O)O.O=CO,149.15,0.36,86.63,3,2 +52,0,CC(=O)O.CCC(=O)O.CCOCC,208.25,1.61,83.83,2,3 +53,1,CCC(N)C(C(=O)O)C(=O)O,161.16,-0.49,100.62,3,4 +54,1,O=C(O)CCOC1CN(C(=O)C(=O)O)C1,217.18,-1.23,104.14,2,4 +55,0,C.CC(C)N.O=CO.O=CO,167.2,0.39,100.62,3,0 +56,1,CCCOCCCOCCC(N)C(C(=O)O)C(=O)O,277.32,0.32,119.08,3,12 +57,1,CCc1nnn(CCC(CC(=O)O)C(=O)O)c1CNCCCCCO,356.42,0.66,137.57,4,14 +58,0,CCC(=O)O.O=C(O)N1CCN(CO)CC1,234.25,-0.29,101.31,3,2 +59,1,O=C(O)CNCCC(O)CC(=O)O,191.18,-1.11,106.86,4,7 +60,0,C.CCC.NC(=O)O.O=CO,167.2,1.38,100.62,3,0 +61,1,CCOCCOCC(COC)C(C(=O)O)C(=O)O,264.27,0.09,102.29,2,11 +62,0,CC(=O)O.CC(C)C(=O)O.N,165.19,0.98,109.6,3,1 +63,0,CO.O=C(O)CO.O=CO,154.12,-1.63,115.06,4,1 +64,1,CCN(C)C1(C(C(=O)O)C(=O)O)COCCOCCOCCO1,335.35,-0.5,114.76,2,5 +65,1,CC(CCOCCCCC(=O)O)C(=O)O,218.25,1.37,83.83,2,9 +66,1,O=CCNC(=O)C(CCCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +67,1,C=C(COC(COC)CC(=O)O)C(=O)O,218.2,0.13,93.06,2,8 +68,0,,0.0,0.0,0.0,0,0 +69,0,CC(=O)O.NC=O.NCCC(=O)O,194.19,-1.39,143.71,4,2 +70,0,C=C(C=CC(=O)O)CCC.CC(=O)O.Cc1cn(C)nn1,297.36,2.2,105.31,2,4 +71,1,CCCCCCCN(CC(=O)O)C(CN1CCNCC1)=C(C)C(=O)O,355.48,1.61,93.11,3,12 +72,1,COCC(C)C(C(=O)O)C(=O)O,176.17,0.05,83.83,2,5 +73,1,Cn1cc(CNC(=CCC(=O)O)COCOOCC(O)C(=O)O)nn1,360.32,-1.37,165.26,4,13 +74,1,CCCCCC(=O)NCC(CCCCC(=O)O)CCC(=O)O,315.41,2.81,103.7,3,14 +75,0,CCCCCO.O=CCC(=O)O.O=CO,222.24,0.53,111.9,3,5 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,CC(=O)O.CC(=O)O.CO,152.15,-0.21,94.83,3,0 +78,1,CCCC(C)C(O)CN1CCN(CC(=O)O)C(C(=O)O)C1,302.37,-0.06,101.31,3,8 +79,0,C.CNCC(=O)O.O=CO,151.16,-0.37,86.63,3,2 +80,0,CCCOCCN.O=CC(=O)O.O=CO,223.22,-0.66,126.92,3,5 +81,1,CCC(=CC(=O)O)C(C#N)CCCC(=O)O,225.24,1.8,98.39,2,7 +82,0,,0.0,0.0,0.0,0,0 +83,1,NCCCCNC(=O)C(O)=C(C(=O)O)C(=O)O,246.22,-1.18,149.95,5,7 +84,1,CCCOCCC(C(=O)O)C(=O)O,190.19,0.59,83.83,2,7 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,0,CC(=O)O.NCC(=O)O.O,153.13,-1.7,132.12,3,1 +87,1,CCOCCOCC(COCC(=O)O)OCC(=O)O,280.27,-0.39,111.52,2,13 +88,0,NC(=O)CCC(=O)O.O=C(O)CO,193.15,-1.6,137.92,4,4 +89,1,NCCCC(C(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +90,0,CC(=O)O.CCC.NCCCNC(=O)CC(=O)O,264.32,0.43,129.72,4,5 +91,0,CC.COC(=O)O.O.O=C(O)C(=O)O,214.17,-0.33,152.63,3,0 +92,1,O=CCOCCOCC(CCCCC(=O)O)C(=O)O,276.28,0.56,110.13,2,13 +93,0,,0.0,0.0,0.0,0,0 +94,1,CC(CC(=O)O)C(CO)OCCOCC(=O)O,250.25,-0.42,113.29,3,10 +95,0,,0.0,0.0,0.0,0,0 +96,0,CC.O=CCC(=O)O.O=CO,164.16,0.39,91.67,2,2 +97,0,CC.CC(=O)O.CC(=O)O,150.17,1.21,74.6,2,0 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,0,C.CC(=O)O.CCOCCOCCCCN.O=C(O)CO,313.39,0.57,139.31,4,9 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003135_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003135_final.json new file mode 100644 index 0000000000000000000000000000000000000000..76386990d4faf943e30ec8da6ee6a771e0793907 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003135_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCOCC(OCC(OCCO)=C(C)C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O8", + "mw": 318.32, + "polararea": 122.52, + "xlogp": 0.77, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCCC(C(=O)O)C(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 94.83, + "xlogp": 1.35, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "COCC(OCCOCCNC(=O)OC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO9", + "mw": 295.24, + "polararea": 140.62, + "xlogp": -0.48, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "O=C(O)CCCCCCNCCC1(O)CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO5", + "mw": 315.41, + "polararea": 106.86, + "xlogp": 2.01, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CC(OCCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": -0.48, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCNCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": -0.62, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "NCCCC(CN)N(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15N3O4", + "mw": 205.21, + "polararea": 129.88, + "xlogp": -0.29, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCOCCOCCOCc1oc(C)c(C(=O)O)c1CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O8", + "mw": 344.36, + "polararea": 115.43, + "xlogp": 1.87, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCN(C)CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 77.84, + "xlogp": 2.45, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C(O)CC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 115.06, + "xlogp": -0.46, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CN(CC(=O)O)CC1OCCC1(C)C1COCCN1CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O6", + "mw": 358.44, + "polararea": 99.54, + "xlogp": 0.36, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCCCC(CC(C=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CCNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": -0.37, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCC(O)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 104.06, + "xlogp": 0.39, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCOC(C)CCOCCOOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": 0.3, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "COCCOCCCNCC(=O)N(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O8", + "mw": 364.4, + "polararea": 134.63, + "xlogp": -0.97, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CCC(C)(CNC(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 95.86, + "xlogp": 1.12, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(NCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O8", + "mw": 320.3, + "polararea": 168.41, + "xlogp": -1.19, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "O=CCNCCOCCOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO7", + "mw": 251.23, + "polararea": 122.16, + "xlogp": -1.41, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCC(OCCC(=O)O)OC(CNC(=O)CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCNC(=O)C(CC1COCC(C(=O)O)OC1C(=O)O)OCCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.27, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "O=C(O)CCC(=CCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 94.83, + "xlogp": 0.24, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCCC(C)OCCOCC(CC)(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O7", + "mw": 320.38, + "polararea": 102.29, + "xlogp": 1.93, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCc1ccc(C=C(COCCC(=O)O)OCCOCC(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H24O7", + "mw": 352.38, + "polararea": 102.29, + "xlogp": 2.2, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)C1CCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)ONCCOCCOC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO8", + "mw": 253.21, + "polararea": 134.55, + "xlogp": -1.34, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "O=C(O)C(CCCCC1(O)CCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 94.83, + "xlogp": 1.25, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(=O)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCOCCOC(COCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": -0.39, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "O=C(O)C(O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H4O6", + "mw": 148.07, + "polararea": 115.06, + "xlogp": -0.52, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.C.C.C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O4", + "mw": 156.22, + "polararea": 74.6, + "xlogp": 1.95, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CC(CCCN)CN(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O4", + "mw": 316.44, + "polararea": 103.86, + "xlogp": 2.17, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 15 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "O=C(O)CCC(=CNCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 106.86, + "xlogp": -0.21, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CNC(CCCOCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 95.86, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.86, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "O=C(O)CCCCC(CCC(=O)O)CNC1CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO4", + "mw": 257.33, + "polararea": 86.63, + "xlogp": 1.86, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "COCCOC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "O=C(O)C(CCNCCN1CCCCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O4", + "mw": 272.34, + "polararea": 89.87, + "xlogp": 0.63, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "COCCOCCN(C(=O)O)C(C)COCCNC(=O)CNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27N3O8", + "mw": 365.38, + "polararea": 146.66, + "xlogp": -0.58, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "O=C(O)NCC(O)CNC1CN(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15N3O5", + "mw": 233.22, + "polararea": 122.13, + "xlogp": -1.43, + "heavycnt": 16, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "O=C(O)NCC1CC(C(=O)O)CO1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 95.86, + "xlogp": -0.26, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14N2O4", + "mw": 166.18, + "polararea": 112.65, + "xlogp": -0.45, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCCCOCCCC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O5", + "mw": 260.33, + "polararea": 83.83, + "xlogp": 2.54, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "O=C(O)CCCCOCCOCCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.17, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 18 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(C)(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCC(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.95, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "CN(CNCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13N3O4", + "mw": 191.19, + "polararea": 101.9, + "xlogp": -0.59, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCOC(C)CC(C)(CN1CCCCC1C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO5", + "mw": 301.38, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)COCCOCCOCCC(CCN1CCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 117.56, + "xlogp": -0.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCOC(C(C)CCCCC(=O)O)C(C)OCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 93.06, + "xlogp": 2.94, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "COCCCNC(OC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 105.09, + "xlogp": -0.88, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)O.O=CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 103.7, + "xlogp": -0.5, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "NCCOC(OCCOCCOCC(=O)O)C(=O)O.O=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO10", + "mw": 313.26, + "polararea": 171.68, + "xlogp": -1.43, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 9, + "rotbonds": 13 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCOC(CN)C(OC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CNCCOCOC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO6", + "mw": 211.21, + "polararea": 105.09, + "xlogp": -0.77, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(N)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CC(O)(CCNN=CCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O5", + "mw": 274.32, + "polararea": 119.22, + "xlogp": 0.82, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(O)(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 115.06, + "xlogp": -0.75, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CC(C)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CN1CCC(CN)CC1C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 103.86, + "xlogp": 0.22, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)CC(OC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 100.9, + "xlogp": 0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCOCCOC(OC(=O)O)C(CCC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": 0.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CC(C)NCCCCC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 106.86, + "xlogp": 0.3, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCOC(CCOCC(=O)O)(CC(=O)O)N(C)C(=O)CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 113.37, + "xlogp": 0.55, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003135_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003135_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..3daec057b382099a35fa3b9e922e1cea71c3dc04 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003135_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCOCC(OCC(OCCO)=C(C)C)=C(C(=O)O)C(=O)O,318.32,0.77,122.52,3,11 +1,1,CCCCCCC(C(=O)O)C(CO)C(=O)O,232.28,1.35,94.83,3,9 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,1,COCC(OCCOCCNC(=O)OC(=O)O)C(=O)O,295.24,-0.48,140.62,3,10 +5,1,O=C(O)CCCCCCNCCC1(O)CCC(C(=O)O)CC1,315.41,2.01,106.86,4,11 +6,1,CC(OCCC(=O)C(=O)O)C(=O)O,190.15,-0.48,100.9,2,6 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,CCNCC(=O)O.O=CO,149.15,-0.62,86.63,3,3 +9,1,CCCCCCCC(C(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,NCCCC(CN)N(C(=O)O)C(=O)O,205.21,-0.29,129.88,4,5 +12,1,CCOCCOCCOCc1oc(C)c(C(=O)O)c1CCC(=O)O,344.36,1.87,115.43,2,13 +13,1,CCCCCCCN(C)CCCC(C(=O)O)C(=O)O,273.37,2.45,77.84,2,12 +14,1,CCC(C(=O)O)C(O)CC(CO)C(=O)O,220.22,-0.46,115.06,4,7 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +18,1,CN(CC(=O)O)CC1OCCC1(C)C1COCCN1CCCC(=O)O,358.44,0.36,99.54,2,9 +19,1,CCCCCC(CC(C=O)C(=O)O)C(=O)O,230.26,1.56,91.67,2,9 +20,0,CCNC.O=CO.O=CO,151.16,-0.37,86.63,3,1 +21,1,CCC(CCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,6 +22,1,CCOCCC(O)=C(C(=O)O)C(=O)O,204.18,0.39,104.06,3,6 +23,1,CCOC(C)CCOCCOOC(C(=O)O)C(=O)O,280.27,0.3,111.52,2,12 +24,1,COCCOCCCNCC(=O)N(CCOCCC(=O)O)CC(=O)O,364.4,-0.97,134.63,3,17 +25,0,CCC(C)(CNC(=O)O)OC(=O)O,191.18,1.12,95.86,3,4 +26,1,CCCOCCOC(C(=O)O)C(NCC(N)=O)=C(O)C(=O)O,320.3,-1.19,168.41,5,12 +27,0,O=CCNCCOCCOCC(=O)O.O=CO,251.23,-1.41,122.16,3,10 +28,1,CCCC(OCCC(=O)O)OC(CNC(=O)CC)C(=O)O,305.33,0.6,122.16,3,12 +29,1,CCCNC(=O)C(CC1COCC(C(=O)O)OC1C(=O)O)OCCC,361.39,0.27,131.39,3,10 +30,1,O=C(O)CCC(=CCCO)C(=O)O,188.18,0.24,94.83,3,6 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCCC(C)OCCOCC(CC)(OCCC(=O)O)C(=O)O,320.38,1.93,102.29,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,CCc1ccc(C=C(COCCC(=O)O)OCCOCC(=O)O)cc1,352.38,2.2,102.29,2,13 +35,1,O=C(O)C(C(=O)O)C1CCCC1,172.18,0.96,74.6,2,3 +36,1,O=C(O)ONCCOCCOC(CO)C(=O)O,253.21,-1.34,134.55,4,10 +37,1,O=C(O)C(CCCCC1(O)CCC1)C(=O)O,230.26,1.25,94.83,3,7 +38,1,CCC(=O)C(CCC(=O)O)C(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCOCCOC(COCCOCC(=O)O)C(=O)O,280.27,-0.39,111.52,2,13 +42,1,O=C(O)C(O)=C(O)C(=O)O,148.07,-0.52,115.06,4,2 +43,0,C.C.C.C.O=CO.O=CO,156.22,1.95,74.6,2,0 +44,1,CC(CCCN)CN(CCCCCCCC(=O)O)CC(=O)O,316.44,2.17,103.86,3,15 +45,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +46,1,O=C(O)CCC(=CNCCO)CC(=O)O,217.22,-0.21,106.86,4,8 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,1,CNC(CCCOCCC(=O)O)CCCC(=O)O,261.32,1.1,95.86,3,12 +49,1,O=C(O)CCNCC(=O)O,147.13,-0.86,86.63,3,5 +50,1,O=C(O)CCCCC(CCC(=O)O)CNC1CC1,257.33,1.86,86.63,3,11 +51,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +52,1,COCCOC(CCC(=O)O)C(=O)O,206.19,-0.03,93.06,2,8 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,O=C(O)C(CCNCCN1CCCCCC1)C(=O)O,272.34,0.63,89.87,3,8 +57,0,COCCOCCN(C(=O)O)C(C)COCCNC(=O)CNC(=O)O,365.38,-0.58,146.66,4,14 +58,0,O=C(O)NCC(O)CNC1CN(C(=O)O)C1,233.22,-1.43,122.13,5,5 +59,0,O=C(O)NCC1CC(C(=O)O)CO1,189.17,-0.26,95.86,3,3 +60,0,C.NCCNC(=O)O.O=CO,166.18,-0.45,112.65,4,2 +61,1,CCCCOCCCC(CCCC(=O)O)C(=O)O,260.33,2.54,83.83,2,12 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +64,1,O=C(O)CCCCOCCOCCCOCCOCCC(=O)O,336.38,1.17,111.52,2,18 +65,1,CC(C)C(C)(CCC(=O)O)CCC(=O)O,216.28,2.38,74.6,2,7 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CCC(C(=O)O)C(N)C(=O)OCC(=O)O,219.19,-0.95,126.92,3,6 +68,0,,0.0,0.0,0.0,0,0 +69,0,CN(CNCCNC(=O)O)C(=O)O,191.19,-0.59,101.9,4,5 +70,1,CCOC(C)CC(C)(CN1CCCCC1C(=O)O)C(=O)O,301.38,1.83,87.07,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +73,1,O=C(O)COCCOCCOCCC(CCN1CCNCC1)C(=O)O,362.42,-0.49,117.56,3,15 +74,1,CCOC(C(C)CCCCC(=O)O)C(C)OCCCC(=O)O,318.41,2.94,93.06,2,14 +75,1,COCCCNC(OC)(C(=O)O)C(=O)O,221.21,-0.88,105.09,3,8 +76,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +77,0,CC(=O)O.O=CNC(=O)O,149.1,-0.5,103.7,3,1 +78,0,NCCOC(OCCOCCOCC(=O)O)C(=O)O.O=O,313.26,-1.43,171.68,3,13 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CCOC(CN)C(OC(C)C(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,CNCCOCOC.O=CO.O=CO,211.21,-0.77,105.09,3,5 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(=O)CC(C(=O)O)C(=O)O,188.18,0.53,91.67,2,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(N)(CC(=O)O)C(=O)O,147.13,-0.74,100.62,3,3 +87,1,CC(O)(CCNN=CCCCCCC(=O)O)C(=O)O,274.32,0.82,119.22,4,11 +88,1,CC(CCC(=O)O)C(O)(O)C(=O)O,192.17,-0.75,115.06,4,5 +89,1,CC(C)CC(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +90,1,CN1CCC(CN)CC1C(CC(=O)O)CC(=O)O,258.32,0.22,103.86,3,6 +91,1,C=C(C)CC(OC(=O)C(=O)O)C(=O)O,202.16,0.03,100.9,2,4 +92,1,CCOCCOC(OC(=O)O)C(CCC(=O)O)OC,280.27,0.94,111.52,2,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,CC(C)NCCCCC(CO)(C(=O)O)C(=O)O,247.29,0.3,106.86,4,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,CCOC(CCOCC(=O)O)(CC(=O)O)N(C)C(=O)CC,305.33,0.55,113.37,2,11 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003535_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003535_final.json new file mode 100644 index 0000000000000000000000000000000000000000..84dc48a4f8a0e2703562df57de2ed42ef136e18a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003535_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCC(O)C(OCC(OCCN)C(C)C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO7", + "mw": 321.37, + "polararea": 139.31, + "xlogp": -0.07, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "O=C(O)C(N1CCOCC1)C1(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 87.07, + "xlogp": -0.36, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.C=CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": 0.73, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "COCCOC(C)(OCC(=O)NCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO9", + "mw": 295.24, + "polararea": 140.62, + "xlogp": -0.76, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CC(N)=C(C(=O)NCCCC(=O)O)N1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O5", + "mw": 313.35, + "polararea": 132.96, + "xlogp": -0.05, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "COC(C)(CC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": -0.48, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN(C)CCCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O4", + "mw": 204.23, + "polararea": 81.08, + "xlogp": 0.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "O=C(O)CCOCCOCCc1ccc(C(=O)O)c2c1OCCO2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20O8", + "mw": 340.33, + "polararea": 111.52, + "xlogp": 1.21, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCN(C(C)=O)C(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 94.91, + "xlogp": 1.73, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCCC(CCC(CO)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 94.83, + "xlogp": 0.96, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCOCCC=C(C(=O)O)C(C)OC(C)COCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O8", + "mw": 362.42, + "polararea": 111.52, + "xlogp": 1.73, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCC(CC(=O)O)CC(C=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O6", + "mw": 230.22, + "polararea": 111.9, + "xlogp": 0.97, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.NCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CCC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9NO5", + "mw": 175.14, + "polararea": 103.7, + "xlogp": -0.95, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(C)OCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCOCCOCCC(C(=O)O)(C(=O)O)C(N)CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO6", + "mw": 277.32, + "polararea": 119.08, + "xlogp": 0.32, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "O=C(O)CCOCCOCCC1(C(=O)O)CCOCCNCCC1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": -0.08, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CCC1CC(CC(=O)O)N1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": 0.99, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "C=C(CN)CC(C)NC(=CC(=O)O)C(O)=C(C)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22N2O6", + "mw": 314.34, + "polararea": 142.11, + "xlogp": 0.73, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCN(CCOOCC(=O)C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO7", + "mw": 249.22, + "polararea": 113.37, + "xlogp": -1.01, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CN(CCOCC1(CO)OCC1OCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO8", + "mw": 307.3, + "polararea": 125.76, + "xlogp": -1.75, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(CC(=O)O)CN(CC=O)CCCCc1ccc(N)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26N2O5", + "mw": 350.42, + "polararea": 120.93, + "xlogp": 1.9, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)C=CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.37, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(COC(COCCCC(=O)O)C(=O)CC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O8", + "mw": 320.34, + "polararea": 119.36, + "xlogp": 0.72, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCOCC(CCC(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.95, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCC(Nc1cc(O)c(O)c(CCC(C)NC(=O)C(=O)O)c1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O7", + "mw": 354.36, + "polararea": 156.19, + "xlogp": 0.89, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C)C(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "COC(=N)COC(C)(C(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 116.91, + "xlogp": 0.58, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "COCC(=O)OCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O7", + "mw": 234.2, + "polararea": 110.13, + "xlogp": -0.26, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCCN(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 94.91, + "xlogp": -0.61, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CC(C=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CC(=O)C(=O)O)OO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O7", + "mw": 206.15, + "polararea": 121.13, + "xlogp": -0.25, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CC(OCC(=O)O)C(C)(COCCOCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.45, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)C(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCC(C)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCn1cc(C(CCCCC(=O)O)C(=O)O)nc1CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26N2O4", + "mw": 310.39, + "polararea": 92.42, + "xlogp": 3.06, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CC(NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": 0.36, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CC(=CCCC(=O)O)NC(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 86.63, + "xlogp": 1.21, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCOC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CCCCCC(COC)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O5", + "mw": 260.33, + "polararea": 83.83, + "xlogp": 2.39, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCOC1CCCCC(C(=O)O)CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(O)CC(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CC(OCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CC(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCN(CCOCC)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.34, + "polararea": 87.07, + "xlogp": 1.3, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "O=C(O)NCCOCNOCCOCCNCCN(CCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28N4O8", + "mw": 368.39, + "polararea": 161.85, + "xlogp": -1.67, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CCC12CCN(C(=O)O)N(C(=O)O)C(C1)C2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O4", + "mw": 228.25, + "polararea": 81.08, + "xlogp": 1.82, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CCOC(CN(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 87.07, + "xlogp": 0.09, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "CC(CN)(NC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.65, + "xlogp": -0.94, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCOCCOC(CCC(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.38, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "O=C(O)CCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(COCCOCCOC(C)C(C)OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.03, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "COC(=O)C(C(=O)O)=C(C=CN=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H7NO7", + "mw": 229.14, + "polararea": 130.33, + "xlogp": -0.09, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CN1CCNCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12N2O4", + "mw": 188.18, + "polararea": 89.87, + "xlogp": -1.57, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCOC(CC(=O)O)CC(CCN(C)C)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 87.07, + "xlogp": 1.93, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)CNCCOCCCCCCNCCCCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H34N2O6", + "mw": 362.47, + "polararea": 117.12, + "xlogp": 1.1, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 20 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(CCCN1CCC(COCCC(=O)O)(CN(C)C)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 90.31, + "xlogp": 1.62, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCC(O)CC1CN(CC(CCCC(=O)O)CCC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO5", + "mw": 315.41, + "polararea": 98.07, + "xlogp": 1.82, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CC(C)N(CCO)C(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 98.07, + "xlogp": -0.38, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(C)(C(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 106.1, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCCCCOCCC(CCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 93.06, + "xlogp": 2.56, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCCN(CCC(=O)O)CC(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.28, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CCOC(=O)O.NCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO6", + "mw": 211.21, + "polararea": 126.92, + "xlogp": 0.18, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCOCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CC(C)CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCCc1cnn(CC(O)(OCC(=O)O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16N2O6", + "mw": 272.26, + "polararea": 121.88, + "xlogp": -0.29, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCC(N)(CC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 117.69, + "xlogp": -0.78, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": -0.52, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(CCCC(CC(N)C(=O)O)C(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 109.85, + "xlogp": 1.08, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "O=C(O)C(=O)NCC1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO5", + "mw": 201.18, + "polararea": 103.7, + "xlogp": -0.7, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCCC(CCCCCNCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.35, + "polararea": 95.86, + "xlogp": 2.68, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCOCC(=O)NCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO7", + "mw": 249.22, + "polararea": 133.16, + "xlogp": -1.57, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "NCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "O=C(O)CC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(=O)NC(CC(=O)O)OC(=O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO7", + "mw": 303.31, + "polararea": 130.0, + "xlogp": 0.89, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003535_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003535_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..06ae8ef6a854cf7e615b42736e98d9a983cf6b17 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003535_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCC(O)C(OCC(OCCN)C(C)C)C(C(=O)O)C(=O)O,321.37,-0.07,139.31,4,12 +1,1,O=C(O)C(N1CCOCC1)C1(C(=O)O)CC1,229.23,-0.36,87.07,2,4 +2,0,C.C=CNC(=O)O.O=CO,149.15,0.73,86.63,3,1 +3,0,,0.0,0.0,0.0,0,0 +4,1,COCCOC(C)(OCC(=O)NCOC(=O)O)C(=O)O,295.24,-0.76,140.62,3,10 +5,1,CC(N)=C(C(=O)NCCCC(=O)O)N1CCC(C(=O)O)CC1,313.35,-0.05,132.96,4,7 +6,1,COC(C)(CC(=O)C(=O)O)C(=O)O,190.15,-0.48,100.9,2,5 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +9,1,CCCCN(CC)C(C(=O)O)C(=O)O,203.24,0.65,77.84,2,7 +10,1,CCCC(CC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +11,0,CN(C)CCCCN(C(=O)O)C(=O)O,204.23,0.99,81.08,2,5 +12,1,O=C(O)CCOCCOCCc1ccc(C(=O)O)c2c1OCCO2,340.33,1.21,111.52,2,10 +13,1,CCCCCCCN(C(C)=O)C(C)(C(=O)O)C(=O)O,273.33,1.73,94.91,2,9 +14,1,CCCC(CCC(CO)C(=O)O)C(=O)O,218.25,0.96,94.83,3,8 +15,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +18,1,CCOCCOCCC=C(C(=O)O)C(C)OC(C)COCCC(=O)O,362.42,1.73,111.52,2,16 +19,1,CCC(CC(=O)O)CC(C=O)=C(O)C(=O)O,230.22,0.97,111.9,3,7 +20,0,C.C.NCC(=O)O.O=CO,153.18,0.0,100.62,3,1 +21,1,O=C(O)CCC(=O)NCC(=O)O,175.14,-0.95,103.7,3,5 +22,1,CC(C)OCCOC(C(=O)O)C(=O)O,206.19,-0.03,93.06,2,7 +23,1,CCOCCOCCC(C(=O)O)(C(=O)O)C(N)CC,277.32,0.32,119.08,3,11 +24,1,O=C(O)CCOCCOCCC1(C(=O)O)CCOCCNCCC1=O,361.39,-0.08,131.39,3,10 +25,0,CCC1CC(CC(=O)O)N1C(=O)O,187.19,0.99,77.84,2,3 +26,1,C=C(CN)CC(C)NC(=CC(=O)O)C(O)=C(C)OCC(=O)O,314.34,0.73,142.11,5,10 +27,1,CCN(CCOOCC(=O)C(=O)O)CC(=O)O,249.22,-1.01,113.37,2,10 +28,1,CN(CCOCC1(CO)OCC1OCC(=O)O)CC(=O)O,307.3,-1.75,125.76,3,11 +29,1,CC(CC(=O)O)CN(CC=O)CCCCc1ccc(N)c(C(=O)O)c1,350.42,1.9,120.93,3,12 +30,1,CCC(C(=O)O)C(C)C=CC(=O)O,186.21,1.37,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCC(COC(COCCCC(=O)O)C(=O)CC(=O)O)OC,320.34,0.72,119.36,2,14 +33,1,CCOCC(CCC(=O)O)OC(=O)O,206.19,0.95,93.06,2,7 +34,1,CCC(Nc1cc(O)c(O)c(CCC(C)NC(=O)C(=O)O)c1)C(=O)O,354.36,0.89,156.19,6,8 +35,1,CC(C)C(C)C(C(=O)O)C(=O)O,174.2,1.06,74.6,2,4 +36,1,COC(=N)COC(C)(C(=O)O)C(C)CC(=O)O,247.25,0.58,116.91,3,7 +37,1,COCC(=O)OCCCC(C(=O)O)C(=O)O,234.2,-0.26,110.13,2,8 +38,1,CCCN(CC(=O)O)C(=O)C(=O)O,189.17,-0.61,94.91,2,4 +39,1,CC(C=O)C(CC(=O)O)C(=O)O,174.15,-0.0,91.67,2,5 +40,1,O=C(O)CCC(CC(=O)C(=O)O)OO,206.15,-0.25,121.13,3,7 +41,1,CC(OCC(=O)O)C(C)(COCCOCO)C(=O)O,280.27,-0.45,122.52,3,11 +42,0,CC(=O)C(=O)O.CC(=O)O,148.11,-0.25,91.67,2,1 +43,0,CCC(C)C(=O)O.O=CO,148.16,0.82,74.6,2,2 +44,1,CCCCn1cc(C(CCCCC(=O)O)C(=O)O)nc1CC,310.39,3.06,92.42,2,11 +45,0,C.CC(NC(=O)O)C(=O)O,149.15,0.36,86.63,3,2 +46,1,CC(=CCCC(=O)O)NC(C)CC(=O)O,215.25,1.21,86.63,3,7 +47,1,CCOCCOC(CC(=O)O)C(=O)O,206.19,-0.03,93.06,2,8 +48,1,CCCCCC(COC)C(CC(=O)O)CC(=O)O,260.33,2.39,83.83,2,11 +49,0,CC(=O)O.CCCC(=O)O,148.16,0.96,74.6,2,2 +50,1,CCOC1CCCCC(C(=O)O)CC(C(=O)O)C1,258.31,2.15,83.83,2,4 +51,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +52,1,CC(O)CC(OCCC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +53,0,C.CC(OCC(=O)O)C(=O)O,164.16,0.2,83.83,2,4 +54,1,CCCCCCCC(CC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,CC(O)C(CC(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +56,1,CCCCN(CCOCC)CCC(C(=O)O)C(=O)O,275.34,1.3,87.07,2,12 +57,0,O=C(O)NCCOCNOCCOCCNCCN(CCO)C(=O)O,368.39,-1.67,161.85,6,17 +58,0,CCC12CCN(C(=O)O)N(C(=O)O)C(C1)C2,228.25,1.82,81.08,2,1 +59,0,CCOC(CN(C)C(=O)O)C(=O)O,191.18,0.09,87.07,2,5 +60,0,CC(CN)(NC(=O)O)C(=O)O,162.14,-0.94,112.65,4,3 +61,1,CCOCCOC(CCC(=O)O)C(CC)C(=O)O,262.3,1.38,93.06,2,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,O=C(O)CCCO.O=CO,150.13,-0.46,94.83,3,3 +64,1,CC(COCCOCCOC(C)C(C)OCCC(=O)O)C(=O)O,336.38,1.03,111.52,2,15 +65,1,CCC(CCCCC(=O)O)CCC(=O)O,216.28,2.52,74.6,2,9 +66,1,COC(=O)C(C(=O)O)=C(C=CN=O)C(=O)O,229.14,-0.09,130.33,2,5 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CN1CCNCC1C(=O)O,188.18,-1.57,89.87,3,3 +70,1,CCOC(CC(=O)O)CC(CCN(C)C)C(CC)C(=O)O,303.4,1.93,87.07,2,12 +71,1,O=C(O)CNCCOCCCCCCNCCCCCOCC(=O)O,362.47,1.1,117.12,4,20 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CC(CCCN1CCC(COCCC(=O)O)(CN(C)C)CC1)C(=O)O,358.48,1.62,90.31,2,12 +74,1,CCC(O)CC1CN(CC(CCCC(=O)O)CCC(=O)O)C1,315.41,1.82,98.07,3,12 +75,1,CC(C)N(CCO)C(C)(C(=O)O)C(=O)O,219.24,-0.38,98.07,3,6 +76,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +77,0,CC(C)(C(=O)O)C(=O)O.O,150.13,-0.64,106.1,2,2 +78,1,CCCCCCOCCC(CCOCCC(=O)O)C(=O)O,304.38,2.56,93.06,2,15 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CCCN(CCC(=O)O)CC(C)CC(=O)O,231.29,1.28,77.84,2,9 +82,0,C.CCOC(=O)O.NCC=O.O=CO,211.21,0.18,126.92,3,2 +83,1,CCCOCCCCCCC(C(=O)O)C(=O)O,246.3,2.15,83.83,2,11 +84,1,CC(C)CCCC(C(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,0,C.NC(CC(=O)O)C(=O)O,149.15,-0.49,100.62,3,3 +87,1,CCCc1cnn(CC(O)(OCC(=O)O)C(=O)O)c1,272.26,-0.29,121.88,3,8 +88,1,CCC(N)(CC(=O)C(=O)O)C(=O)O,189.17,-0.78,117.69,3,5 +89,1,CCN(C)C(C(=O)O)C(=O)O,161.16,-0.52,77.84,2,4 +90,1,CCC(CCCC(CC(N)C(=O)O)C(=O)O)OC,261.32,1.08,109.85,3,10 +91,1,O=C(O)C(=O)NCC1CC(C(=O)O)C1,201.18,-0.7,103.7,3,3 +92,1,CCCCC(CCCCCNCOC(=O)O)C(=O)O,275.35,2.68,95.86,3,12 +93,0,,0.0,0.0,0.0,0,0 +94,1,CCCOCC(=O)NCC(O)(C(=O)O)C(=O)O,249.22,-1.57,133.16,4,8 +95,0,,0.0,0.0,0.0,0,0 +96,1,NCC(CCC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +97,1,O=C(O)CC(CO)C(=O)O,148.11,-0.85,94.83,3,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,CCC(=O)NC(CC(=O)O)OC(=O)CCCCCC(=O)O,303.31,0.89,130.0,3,11 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003810_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003810_final.json new file mode 100644 index 0000000000000000000000000000000000000000..b74506399de798f4327731c77dc4544e54701a8c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003810_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O5", + "mw": 302.37, + "polararea": 129.72, + "xlogp": 0.97, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)CC1(C(=O)O)CCOCOC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 93.06, + "xlogp": -0.07, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO7", + "mw": 349.42, + "polararea": 114.32, + "xlogp": 1.13, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(CC(=N)NCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.7, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CC(N)CCCC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.71, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O5", + "mw": 269.26, + "polararea": 114.54, + "xlogp": 0.34, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)N1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": 0.01, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32O7", + "mw": 360.45, + "polararea": 102.29, + "xlogp": 2.71, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17N3O5", + "mw": 259.26, + "polararea": 118.97, + "xlogp": -2.06, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO4", + "mw": 239.27, + "polararea": 77.84, + "xlogp": 1.31, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.44, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.88, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003810_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003810_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..da4ed0b878942cccef63992fc60cb4749baa9a96 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_003810_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CC(CCCCCC(=O)O)CC(=O)O,202.25,2.13,74.6,2,8 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O,302.37,0.97,129.72,4,11 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,O=C(O)CC1(C(=O)O)CCOCOC1,204.18,-0.07,93.06,2,3 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC(C)C(CCCCC(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O,330.43,0.98,90.31,2,9 +39,1,CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O,349.42,1.13,114.32,3,16 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CC(CC(=N)NCCCCCCC(=O)O)C(=O)O,258.32,1.7,110.48,4,10 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CC(N)CCCC(C)C(CCC(=O)O)C(=O)O,245.32,1.71,100.62,3,9 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1,269.26,0.34,114.54,2,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,O=C(O)C(C(=O)O)N1CCCCC1,187.19,0.01,77.84,2,3 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1,360.45,2.71,102.29,2,15 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O,259.26,-2.06,118.97,4,6 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1,239.27,1.31,77.84,2,4 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,O=C(O)CCCOCCOCCNCC(=O)O,249.26,-0.44,105.09,3,12 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O,296.36,2.88,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004046_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004046_final.json new file mode 100644 index 0000000000000000000000000000000000000000..b74506399de798f4327731c77dc4544e54701a8c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004046_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O5", + "mw": 302.37, + "polararea": 129.72, + "xlogp": 0.97, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)CC1(C(=O)O)CCOCOC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 93.06, + "xlogp": -0.07, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO7", + "mw": 349.42, + "polararea": 114.32, + "xlogp": 1.13, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(CC(=N)NCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.7, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CC(N)CCCC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.71, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O5", + "mw": 269.26, + "polararea": 114.54, + "xlogp": 0.34, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)N1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": 0.01, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32O7", + "mw": 360.45, + "polararea": 102.29, + "xlogp": 2.71, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17N3O5", + "mw": 259.26, + "polararea": 118.97, + "xlogp": -2.06, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO4", + "mw": 239.27, + "polararea": 77.84, + "xlogp": 1.31, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.44, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.88, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004046_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004046_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..da4ed0b878942cccef63992fc60cb4749baa9a96 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004046_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CC(CCCCCC(=O)O)CC(=O)O,202.25,2.13,74.6,2,8 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O,302.37,0.97,129.72,4,11 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,O=C(O)CC1(C(=O)O)CCOCOC1,204.18,-0.07,93.06,2,3 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC(C)C(CCCCC(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O,330.43,0.98,90.31,2,9 +39,1,CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O,349.42,1.13,114.32,3,16 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CC(CC(=N)NCCCCCCC(=O)O)C(=O)O,258.32,1.7,110.48,4,10 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CC(N)CCCC(C)C(CCC(=O)O)C(=O)O,245.32,1.71,100.62,3,9 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1,269.26,0.34,114.54,2,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,O=C(O)C(C(=O)O)N1CCCCC1,187.19,0.01,77.84,2,3 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1,360.45,2.71,102.29,2,15 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O,259.26,-2.06,118.97,4,6 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1,239.27,1.31,77.84,2,4 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,O=C(O)CCCOCCOCCNCC(=O)O,249.26,-0.44,105.09,3,12 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O,296.36,2.88,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004110_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004110_final.json new file mode 100644 index 0000000000000000000000000000000000000000..b74506399de798f4327731c77dc4544e54701a8c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004110_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O5", + "mw": 302.37, + "polararea": 129.72, + "xlogp": 0.97, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)CC1(C(=O)O)CCOCOC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 93.06, + "xlogp": -0.07, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO7", + "mw": 349.42, + "polararea": 114.32, + "xlogp": 1.13, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(CC(=N)NCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.7, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CC(N)CCCC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.71, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O5", + "mw": 269.26, + "polararea": 114.54, + "xlogp": 0.34, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)N1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": 0.01, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32O7", + "mw": 360.45, + "polararea": 102.29, + "xlogp": 2.71, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17N3O5", + "mw": 259.26, + "polararea": 118.97, + "xlogp": -2.06, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO4", + "mw": 239.27, + "polararea": 77.84, + "xlogp": 1.31, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.44, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.88, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004110_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004110_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..da4ed0b878942cccef63992fc60cb4749baa9a96 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004110_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CC(CCCCCC(=O)O)CC(=O)O,202.25,2.13,74.6,2,8 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O,302.37,0.97,129.72,4,11 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,O=C(O)CC1(C(=O)O)CCOCOC1,204.18,-0.07,93.06,2,3 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC(C)C(CCCCC(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O,330.43,0.98,90.31,2,9 +39,1,CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O,349.42,1.13,114.32,3,16 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CC(CC(=N)NCCCCCCC(=O)O)C(=O)O,258.32,1.7,110.48,4,10 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CC(N)CCCC(C)C(CCC(=O)O)C(=O)O,245.32,1.71,100.62,3,9 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1,269.26,0.34,114.54,2,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,O=C(O)C(C(=O)O)N1CCCCC1,187.19,0.01,77.84,2,3 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1,360.45,2.71,102.29,2,15 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O,259.26,-2.06,118.97,4,6 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1,239.27,1.31,77.84,2,4 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,O=C(O)CCCOCCOCCNCC(=O)O,249.26,-0.44,105.09,3,12 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O,296.36,2.88,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004405_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004405_final.json new file mode 100644 index 0000000000000000000000000000000000000000..b74506399de798f4327731c77dc4544e54701a8c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004405_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O5", + "mw": 302.37, + "polararea": 129.72, + "xlogp": 0.97, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)CC1(C(=O)O)CCOCOC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 93.06, + "xlogp": -0.07, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO7", + "mw": 349.42, + "polararea": 114.32, + "xlogp": 1.13, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(CC(=N)NCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.7, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CC(N)CCCC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.71, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O5", + "mw": 269.26, + "polararea": 114.54, + "xlogp": 0.34, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)N1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": 0.01, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32O7", + "mw": 360.45, + "polararea": 102.29, + "xlogp": 2.71, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17N3O5", + "mw": 259.26, + "polararea": 118.97, + "xlogp": -2.06, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO4", + "mw": 239.27, + "polararea": 77.84, + "xlogp": 1.31, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.44, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.88, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004405_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004405_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..da4ed0b878942cccef63992fc60cb4749baa9a96 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004405_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CC(CCCCCC(=O)O)CC(=O)O,202.25,2.13,74.6,2,8 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O,302.37,0.97,129.72,4,11 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,O=C(O)CC1(C(=O)O)CCOCOC1,204.18,-0.07,93.06,2,3 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC(C)C(CCCCC(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O,330.43,0.98,90.31,2,9 +39,1,CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O,349.42,1.13,114.32,3,16 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CC(CC(=N)NCCCCCCC(=O)O)C(=O)O,258.32,1.7,110.48,4,10 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CC(N)CCCC(C)C(CCC(=O)O)C(=O)O,245.32,1.71,100.62,3,9 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1,269.26,0.34,114.54,2,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,O=C(O)C(C(=O)O)N1CCCCC1,187.19,0.01,77.84,2,3 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1,360.45,2.71,102.29,2,15 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O,259.26,-2.06,118.97,4,6 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1,239.27,1.31,77.84,2,4 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,O=C(O)CCCOCCOCCNCC(=O)O,249.26,-0.44,105.09,3,12 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O,296.36,2.88,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004636_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004636_final.json new file mode 100644 index 0000000000000000000000000000000000000000..b1b06916c6aaeae582107ae34c75d3a1db555de0 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004636_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O5", + "mw": 302.37, + "polararea": 129.72, + "xlogp": 0.97, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)CC1(C(=O)O)CCOCOC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 93.06, + "xlogp": -0.07, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H33NO8", + "mw": 355.43, + "polararea": 123.55, + "xlogp": 0.47, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(CC(=N)NCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.7, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CC(N)CCCC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.71, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O5", + "mw": 269.26, + "polararea": 114.54, + "xlogp": 0.34, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)N1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": 0.01, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32O7", + "mw": 360.45, + "polararea": 102.29, + "xlogp": 2.71, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17N3O5", + "mw": 259.26, + "polararea": 118.97, + "xlogp": -2.06, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO4", + "mw": 239.27, + "polararea": 77.84, + "xlogp": 1.31, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.44, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.88, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004636_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004636_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..fc3d917e1b1f931ef1b5fe655a920f86d6e76376 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004636_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CC(CCCCCC(=O)O)CC(=O)O,202.25,2.13,74.6,2,8 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O,302.37,0.97,129.72,4,11 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,O=C(O)CC1(C(=O)O)CCOCOC1,204.18,-0.07,93.06,2,3 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC(C)C(CCCCC(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O,330.43,0.98,90.31,2,9 +39,0,CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O,355.43,0.47,123.55,3,13 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CC(CC(=N)NCCCCCCC(=O)O)C(=O)O,258.32,1.7,110.48,4,10 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CC(N)CCCC(C)C(CCC(=O)O)C(=O)O,245.32,1.71,100.62,3,9 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1,269.26,0.34,114.54,2,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,O=C(O)C(C(=O)O)N1CCCCC1,187.19,0.01,77.84,2,3 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1,360.45,2.71,102.29,2,15 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O,259.26,-2.06,118.97,4,6 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1,239.27,1.31,77.84,2,4 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,O=C(O)CCCOCCOCCNCC(=O)O,249.26,-0.44,105.09,3,12 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O,296.36,2.88,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004936_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004936_final.json new file mode 100644 index 0000000000000000000000000000000000000000..fee48c32b776eb4298c4439211e5a339968fecc4 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004936_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O5", + "mw": 302.37, + "polararea": 129.72, + "xlogp": 0.97, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)CC1(C(=O)O)CCOCOC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 93.06, + "xlogp": -0.07, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO7", + "mw": 349.42, + "polararea": 114.32, + "xlogp": 1.13, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(CC(=N)NCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.7, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CC(N)CCCC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.71, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O5", + "mw": 269.26, + "polararea": 114.54, + "xlogp": 0.34, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)N1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": 0.01, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32O7", + "mw": 360.45, + "polararea": 102.29, + "xlogp": 2.71, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17N3O5", + "mw": 259.26, + "polararea": 118.97, + "xlogp": -2.06, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CC1CCCN(C(C)C(=O)O)C(O)=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO5", + "mw": 243.26, + "polararea": 98.07, + "xlogp": 1.05, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.44, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.88, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004936_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004936_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..76b5fb161aa06df70510be2c3958ef0eda039c47 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_004936_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CC(CCCCCC(=O)O)CC(=O)O,202.25,2.13,74.6,2,8 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O,302.37,0.97,129.72,4,11 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,O=C(O)CC1(C(=O)O)CCOCOC1,204.18,-0.07,93.06,2,3 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC(C)C(CCCCC(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O,330.43,0.98,90.31,2,9 +39,1,CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O,349.42,1.13,114.32,3,16 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CC(CC(=N)NCCCCCCC(=O)O)C(=O)O,258.32,1.7,110.48,4,10 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CC(N)CCCC(C)C(CCC(=O)O)C(=O)O,245.32,1.71,100.62,3,9 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1,269.26,0.34,114.54,2,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,O=C(O)C(C(=O)O)N1CCCCC1,187.19,0.01,77.84,2,3 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1,360.45,2.71,102.29,2,15 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O,259.26,-2.06,118.97,4,6 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,CC1CCCN(C(C)C(=O)O)C(O)=C1C(=O)O,243.26,1.05,98.07,3,3 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,O=C(O)CCCOCCOCCNCC(=O)O,249.26,-0.44,105.09,3,12 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O,296.36,2.88,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005136_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005136_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7c55e009a95d639be17f58f50463f719ae8ee173 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005136_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O5", + "mw": 302.37, + "polararea": 129.72, + "xlogp": 0.97, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)CC1(C(=O)O)CCOCOC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 93.06, + "xlogp": -0.07, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCN1CCC1(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO5", + "mw": 203.19, + "polararea": 87.07, + "xlogp": -0.75, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO7", + "mw": 349.42, + "polararea": 114.32, + "xlogp": 1.13, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(CC(=N)NCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.7, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CC(N)CCCC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.71, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O5", + "mw": 269.26, + "polararea": 114.54, + "xlogp": 0.34, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)N1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": 0.01, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32O7", + "mw": 360.45, + "polararea": 102.29, + "xlogp": 2.71, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17N3O5", + "mw": 259.26, + "polararea": 118.97, + "xlogp": -2.06, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CC1CCCN(C(C)C(=O)O)C(O)=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO5", + "mw": 243.26, + "polararea": 98.07, + "xlogp": 1.05, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.44, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.88, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005136_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005136_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..389e74a8df2b30d785af56a56b69e027718fc5df --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005136_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CC(CCCCCC(=O)O)CC(=O)O,202.25,2.13,74.6,2,8 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O,302.37,0.97,129.72,4,11 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,O=C(O)CC1(C(=O)O)CCOCOC1,204.18,-0.07,93.06,2,3 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,COCCN1CCC1(C(=O)O)C(=O)O,203.19,-0.75,87.07,2,5 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC(C)C(CCCCC(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O,330.43,0.98,90.31,2,9 +39,1,CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O,349.42,1.13,114.32,3,16 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CC(CC(=N)NCCCCCCC(=O)O)C(=O)O,258.32,1.7,110.48,4,10 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CC(N)CCCC(C)C(CCC(=O)O)C(=O)O,245.32,1.71,100.62,3,9 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1,269.26,0.34,114.54,2,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,O=C(O)C(C(=O)O)N1CCCCC1,187.19,0.01,77.84,2,3 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1,360.45,2.71,102.29,2,15 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O,259.26,-2.06,118.97,4,6 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,CC1CCCN(C(C)C(=O)O)C(O)=C1C(=O)O,243.26,1.05,98.07,3,3 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,O=C(O)CCCOCCOCCNCC(=O)O,249.26,-0.44,105.09,3,12 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O,296.36,2.88,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005316_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005316_final.json new file mode 100644 index 0000000000000000000000000000000000000000..fd883f64058d0a1cda7ee5778582b4b317d5a276 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005316_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.CO.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16O6", + "mw": 172.18, + "polararea": 115.06, + "xlogp": -0.75, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.C.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 91.67, + "xlogp": 0.24, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "O=C(O)CC=C1CCCCCCC(C(=O)CC(=O)O)=NN1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H20N2O5", + "mw": 296.32, + "polararea": 116.06, + "xlogp": 1.69, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "NCCOCCC(CC(=O)O)OCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 119.08, + "xlogp": 0.08, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "O=C(O)CNCC1COCCOCCN1CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O7", + "mw": 320.34, + "polararea": 117.56, + "xlogp": -1.52, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C#CC(=O)O.CC(=O)O.CCCN.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO5", + "mw": 207.23, + "polararea": 132.12, + "xlogp": -0.67, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCC(CCNCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC(C=O)C1CCCCN2CC(C)(C(=O)O)C12CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H23NO5", + "mw": 297.35, + "polararea": 94.91, + "xlogp": 1.24, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "O=CCCCN1CCN(C(=O)CCC(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22N2O6", + "mw": 314.34, + "polararea": 115.22, + "xlogp": -0.32, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCOC(CO)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.44, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(N)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.O.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 123.17, + "xlogp": -1.22, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(N)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO6", + "mw": 207.18, + "polararea": 119.08, + "xlogp": -1.28, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)C1CCCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.74, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(=O)NC(C(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CC(=O)O.F.O=C(O)CF", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8F2O4", + "mw": 158.1, + "polararea": 74.6, + "xlogp": 0.28, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "O=C(O)CCCCC1CCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(=CC(=O)NCCC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 103.7, + "xlogp": 0.24, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CN1CCC(C#CCC(=O)O)(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15NO4", + "mw": 225.24, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "C.O=C(O)O.O=CC=CC=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 111.9, + "xlogp": 1.24, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC1(CC(=O)O)CCN2CCCC2C(OCC(=O)O)CCNC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O5", + "mw": 328.41, + "polararea": 99.1, + "xlogp": 0.79, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "O=C(O)C1CCOCCOCCCCCOCCOC(C(=O)O)N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO8", + "mw": 349.38, + "polararea": 123.55, + "xlogp": 0.08, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CCC(=O)O.CCCCOCCOCCO.O=C(O)NO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO8", + "mw": 313.35, + "polararea": 145.55, + "xlogp": 0.94, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CC(O)OCC(N)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO6", + "mw": 207.18, + "polararea": 130.08, + "xlogp": -1.4, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CCCCCC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "N=NNN(C=CCN)CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17N5O4", + "mw": 259.27, + "polararea": 152.1, + "xlogp": -0.22, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "NC(CCF)(C(=O)O)C(O)(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12FNO6", + "mw": 225.17, + "polararea": 141.08, + "xlogp": -2.06, + "heavycnt": 15, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(=CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.74, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": 1.34, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O7", + "mw": 250.25, + "polararea": 102.29, + "xlogp": -0.02, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCCCCC(C)(C(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.77, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCCC(C=O)SC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5S", + "mw": 234.27, + "polararea": 91.67, + "xlogp": 1.02, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCOCCOCC(OCC(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O7", + "mw": 278.3, + "polararea": 102.29, + "xlogp": 0.62, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CO.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12O6", + "mw": 156.13, + "polararea": 115.06, + "xlogp": 0.17, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CC(N)C1CCCCCC1C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO4", + "mw": 255.31, + "polararea": 100.62, + "xlogp": 1.63, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "COCCC(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O7", + "mw": 234.2, + "polararea": 110.13, + "xlogp": -0.12, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CC(CC(=O)O)C1(C(=O)O)CCCCC(N)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO4", + "mw": 243.3, + "polararea": 100.62, + "xlogp": 1.46, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=CC(OCC)C(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCC(CCC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "C=C(C)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O4", + "mw": 170.16, + "polararea": 74.6, + "xlogp": 1.05, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOC(C(=O)O)c1ccc(OCC(=O)O)cc1OCCOCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCOCCOC(C)C(CC(O)CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.35, + "polararea": 113.29, + "xlogp": 1.13, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCOCC(=CC(=CC(=O)O)C(=O)O)n1ccnn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13N3O5", + "mw": 267.24, + "polararea": 114.54, + "xlogp": 0.25, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 93.06, + "xlogp": 0.36, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CCCCC(NC(=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.6, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=CCC(C(=O)O)C(CO)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O7", + "mw": 220.18, + "polararea": 121.13, + "xlogp": -1.26, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(=CC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CNCC(C=O)C(CCC(=O)O)NCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.68, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.CC(=O)O.COC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O6", + "mw": 170.16, + "polararea": 115.33, + "xlogp": 0.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCC(=O)O.CN.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC.O=C(O)CCc1ccc(C(=O)O)cc1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H16O4", + "mw": 224.26, + "polararea": 74.6, + "xlogp": 2.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)C=Cc1cccc(C(=O)O)c1NCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H11NO5", + "mw": 237.21, + "polararea": 106.86, + "xlogp": 0.84, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCN1CCCCC(CCOCC(=O)O)(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO5", + "mw": 287.36, + "polararea": 87.07, + "xlogp": 1.44, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCC1CC(C(=O)O)C2CCCC(OC(N)=C2C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H28N2O6", + "mw": 356.42, + "polararea": 145.1, + "xlogp": 1.39, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC1C(CNCC(=O)C(=O)O)C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO5", + "mw": 215.2, + "polararea": 103.7, + "xlogp": -0.8, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "NC(=O)C(CCCCOCCCCO)n1cc(C(=O)O)c(C(=O)O)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H23N3O7", + "mw": 357.36, + "polararea": 164.97, + "xlogp": 0.27, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17N3O5", + "mw": 259.26, + "polararea": 118.97, + "xlogp": -2.06, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 109.6, + "xlogp": 1.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "COCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 95.86, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCCNCC=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 0.76, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCN(CCOCCOCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H21NO6", + "mw": 311.33, + "polararea": 96.3, + "xlogp": 1.09, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC1(C2COCC(C(=O)O)O2)CCN(C)CC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H21NO6", + "mw": 311.33, + "polararea": 96.3, + "xlogp": -0.1, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCc1ccc(C(C(=O)O)C(=O)O)c(C)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(C(=O)C(=O)O)C(N)=C(C(=O)O)C(C)N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15N3O5", + "mw": 245.23, + "polararea": 146.95, + "xlogp": -1.48, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "O=C(O)CC1(C(=O)O)CNCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 95.86, + "xlogp": -1.1, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)CC1CCN(C(C(=O)O)C2COCCO2)CC1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO7", + "mw": 303.31, + "polararea": 116.53, + "xlogp": -0.99, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O7", + "mw": 250.25, + "polararea": 102.29, + "xlogp": -0.01, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "O=CCC(CC1C#C1)C1(C(=O)O)C#CCCC1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H16O5", + "mw": 288.3, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(N)(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.82, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005316_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005316_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..4f24336fc536dbb1338024c2c9eee1287c7dbd0e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005316_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.CO.CO.O=CO.O=CO,172.18,-0.75,115.06,4,0 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.C.O=CC(=O)O.O=CO,152.15,0.24,91.67,2,1 +3,1,O=C(O)CC=C1CCCCCCC(C(=O)CC(=O)O)=NN1,296.32,1.69,116.06,3,5 +4,1,CCC(CCCC(=O)O)C(C)C(=O)O,202.25,1.99,74.6,2,7 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,NCCOCCC(CC(=O)O)OCCCC(=O)O,263.29,0.08,119.08,3,12 +8,1,O=C(O)CNCC1COCCOCCN1CCOCC(=O)O,320.34,-1.52,117.56,3,9 +9,0,C#CC(=O)O.CC(=O)O.CCCN.O,207.23,-0.67,132.12,3,1 +10,1,CCC(CCNCC(=O)O)CC(=O)O,203.24,0.55,86.63,3,8 +11,1,CC(C=O)C1CCCCN2CC(C)(C(=O)O)C12CC(=O)O,297.35,1.24,94.91,2,5 +12,1,O=CCCCN1CCN(C(=O)CCC(C(=O)O)C(=O)O)CC1,314.34,-0.32,115.22,2,9 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCOC(CO)C(CC(=O)O)C(=O)O,206.19,-0.44,104.06,3,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(N)(CCC(=O)O)C(=O)O,161.16,-0.35,100.62,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,C.O.O=CC(=O)O.O=CO,154.12,-1.22,123.17,2,1 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,COCCOC(N)C(C(=O)O)C(=O)O,207.18,-1.28,119.08,3,7 +27,1,O=C(O)C(C(=O)O)C1CCCCCCC1,214.26,2.13,74.6,2,3 +28,0,C.C=C(CC(=O)O)C(=O)O,146.14,0.74,74.6,2,3 +29,1,CC(=O)NC(C(=O)O)C(CC=O)C(=O)O,217.18,-1.13,120.77,3,6 +30,0,CC(=O)O.F.O=C(O)CF,158.1,0.28,74.6,2,1 +31,1,O=C(O)CCCCC1CCCC1C(=O)O,214.26,2.13,74.6,2,6 +32,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +33,1,CC(=CC(=O)NCCC(C)C(=O)O)C(=O)O,229.23,0.24,103.7,3,6 +34,1,CN1CCC(C#CCC(=O)O)(C(=O)O)CC1,225.24,0.26,77.84,2,2 +35,0,C.O=C(O)O.O=CC=CC=CC(=O)O,204.18,1.24,111.9,3,3 +36,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC1(CC(=O)O)CCN2CCCC2C(OCC(=O)O)CCNC1,328.41,0.79,99.1,3,5 +39,0,O=C(O)C1CCOCCOCCCCCOCCOC(C(=O)O)N1,349.38,0.08,123.55,3,2 +40,0,CCC(=O)O.CCCCOCCOCCO.O=C(O)NO,313.35,0.94,145.55,5,9 +41,1,CC(O)OCC(N)(CC(=O)O)C(=O)O,207.18,-1.4,130.08,4,6 +42,0,CCCCCC.O=C(O)CC(=O)O,190.24,2.13,74.6,2,5 +43,1,N=NNN(C=CCN)CCC(CC(=O)O)C(=O)O,259.27,-0.22,152.1,5,10 +44,1,NC(CCF)(C(=O)O)C(O)(CO)C(=O)O,225.17,-2.06,141.08,5,6 +45,1,CC(=CC(C)C(=O)O)C(=O)O,158.15,0.74,74.6,2,3 +46,0,CCC.O=C(O)O.O=CO,152.15,1.34,94.83,3,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,CC(CCOCC(=O)O)OCCOCC(=O)O,250.25,-0.02,102.29,2,11 +49,1,CCCCCC(C)(C(=O)O)C(CC)C(=O)O,230.3,2.77,74.6,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,1,CCCC(C=O)SC(CC(=O)O)C(=O)O,234.27,1.02,91.67,2,8 +52,1,CCOCCOCC(OCC(=O)O)C(CC)C(=O)O,278.3,0.62,102.29,2,12 +53,0,C.CO.O=C(O)O.O=CO,156.13,0.17,115.06,4,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CC(N)C1CCCCCC1C(=CC(=O)O)C(=O)O,255.31,1.63,100.62,3,4 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,1,COCCC(OC(=O)CCC(=O)O)C(=O)O,234.2,-0.12,110.13,2,8 +59,1,CC(CC(=O)O)C1(C(=O)O)CCCCC(N)C1,243.3,1.46,100.62,3,4 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=CC(OCC)C(OCCC(=O)O)C(=O)O,232.23,0.52,93.06,2,9 +63,1,CCCC(CCC(C)C(=O)O)C(=O)O,202.25,1.99,74.6,2,7 +64,1,C=C(C)C=C(CC(=O)O)C(=O)O,170.16,1.05,74.6,2,4 +65,1,CCOC(C(=O)O)c1ccc(OCC(=O)O)cc1OCCOCCO,358.34,0.7,131.75,3,13 +66,1,CCOCCOC(C)C(CC(O)CCCC(=O)O)C(=O)O,306.35,1.13,113.29,3,13 +67,1,CCOCC(=CC(=CC(=O)O)C(=O)O)n1ccnn1,267.24,0.25,114.54,2,7 +68,1,O=C(O)CCOCCCCOCC(=O)O,220.22,0.36,93.06,2,10 +69,1,O=CCCCC(NC(=O)CC(=O)O)C(=O)O,231.2,-0.6,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,O=CCC(C(=O)O)C(CO)OCC(=O)O,220.18,-1.26,121.13,3,8 +72,1,CC(=CC(=O)O)CCC(=O)O,158.15,0.88,74.6,2,4 +73,1,CNCC(C=O)C(CCC(=O)O)NCCC(=O)O,260.29,-0.68,115.73,4,11 +74,0,C.CC(=O)O.COC(=O)O.O,170.16,0.21,115.33,2,0 +75,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +76,0,CCCCC(=O)O.CN.O=CO,179.22,0.54,100.62,3,3 +77,0,CC.O=C(O)CCc1ccc(C(=O)O)cc1,224.26,2.43,74.6,2,4 +78,1,O=C(O)C=Cc1cccc(C(=O)O)c1NCO,237.21,0.84,106.86,4,5 +79,1,CCN1CCCCC(CCOCC(=O)O)(C(=O)O)CC1,287.36,1.44,87.07,2,7 +80,0,NCCCCCC1CC(C(=O)O)C2CCCC(OC(N)=C2C(=O)O)O1,356.42,1.39,145.1,4,7 +81,1,CC1C(CNCC(=O)C(=O)O)C1C(=O)O,215.2,-0.8,103.7,3,6 +82,1,NC(=O)C(CCCCOCCCCO)n1cc(C(=O)O)c(C(=O)O)n1,357.36,0.27,164.97,4,13 +83,1,O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O,259.26,-2.06,118.97,4,6 +84,0,C=CC.CC(=O)O.N.O=CO,165.19,1.15,109.6,3,0 +85,0,COCNC(=O)O.O=CO,151.12,-0.44,95.86,3,2 +86,1,CCC(C(=O)O)C(CCCNCC=O)CC(=O)O,259.3,0.76,103.7,3,11 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCN(CCOCCOCC(=O)O)c1ccccc1,311.33,1.09,96.3,2,12 +89,1,C#CCC1(C2COCC(C(=O)O)O2)CCN(C)CC1C(=O)O,311.33,-0.1,96.3,2,4 +90,1,CCc1ccc(C(C(=O)O)C(=O)O)c(C)n1,223.23,1.21,87.49,2,4 +91,0,C.CCN.O=CO.O=CO,153.18,0.0,100.62,3,0 +92,1,CCN(C(=O)C(=O)O)C(N)=C(C(=O)O)C(C)N,245.23,-1.48,146.95,4,4 +93,1,O=C(O)CC1(C(=O)O)CNCCO1,189.17,-1.1,95.86,3,3 +94,1,O=C(O)CC1CCN(C(C(=O)O)C2COCCO2)CC1O,303.31,-0.99,116.53,3,5 +95,1,O=C(O)CCCOCCOCCOCC(=O)O,250.25,-0.01,102.29,2,12 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,0,O=CCC(CC1C#C1)C1(C(=O)O)C#CCCC1CC(=O)O,288.3,1.17,91.67,2,8 +98,1,CCC(N)(CCCCC(=O)O)C(=O)O,203.24,0.82,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005506_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005506_final.json new file mode 100644 index 0000000000000000000000000000000000000000..e48e420bf6e7904d855e6a7e994146f592ca1e82 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005506_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.CONC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO6", + "mw": 171.15, + "polararea": 127.36, + "xlogp": -0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCCC(OCC(CCN)NC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CC(C(=O)O)=C(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": -0.54, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "O=C(O)CC(CC(=O)O)C1CCCCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O4", + "mw": 256.34, + "polararea": 74.6, + "xlogp": 3.3, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOC(C)CC1CN(C(=O)O)C(C(C)=CC(=O)O)CN1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O5", + "mw": 314.38, + "polararea": 90.31, + "xlogp": 1.5, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CN(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12N2O5", + "mw": 204.18, + "polararea": 106.94, + "xlogp": -1.8, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C)(CCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "NCCC(=O)C(CCCCCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO5", + "mw": 301.38, + "polararea": 117.69, + "xlogp": 2.2, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(CC)N1CCC(CC)(CCC(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO4", + "mw": 313.44, + "polararea": 77.84, + "xlogp": 3.23, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(CC(=O)O)(C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.96, + "xlogp": 1.24, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.CCCCC(=O)NOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 112.93, + "xlogp": 1.24, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 117.69, + "xlogp": -1.35, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 83.83, + "xlogp": 0.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCC(N)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCCCCCC(C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.44, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(=O)NC(=O)C(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -0.79, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC1(CCNC(=O)O)CCN(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O4", + "mw": 216.24, + "polararea": 89.87, + "xlogp": 1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 94.83, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "O=C(O)CCC(C(=O)O)C1CCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(CC(=CC(=O)O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 111.9, + "xlogp": 0.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O6", + "mw": 329.35, + "polararea": 143.47, + "xlogp": -0.72, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCCN(CC(=O)O)C1(CCCCOCCNCC(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32N2O5", + "mw": 344.45, + "polararea": 99.1, + "xlogp": 1.57, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CCNCN(CCC(=O)O)C(=O)CC(OCCN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O6", + "mw": 305.33, + "polararea": 142.19, + "xlogp": -1.32, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC.N.O=C(O)CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO4", + "mw": 207.27, + "polararea": 109.6, + "xlogp": 2.29, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCCCC(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 1.78, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC.N.O=C(O)CCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO4", + "mw": 221.3, + "polararea": 109.6, + "xlogp": 2.68, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.C=CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "COCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 104.06, + "xlogp": -1.02, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C#N.O=C(O)C=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H5NO4", + "mw": 143.1, + "polararea": 98.39, + "xlogp": -0.15, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "COCCCC(CC(=O)O)=C(C)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 1.26, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(CCC(=O)O)CC(C)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 91.67, + "xlogp": 1.62, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CC(CCCC=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CN(CCCC1(C)CCC(C(=O)O)CC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 77.84, + "xlogp": 2.06, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CNOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 95.86, + "xlogp": 0.15, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)=C(CCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCC(=CC(=O)O)COCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O7", + "mw": 234.2, + "polararea": 102.29, + "xlogp": 0.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(C(=O)O)c1ccc(NC)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H15NO4", + "mw": 237.25, + "polararea": 86.63, + "xlogp": 2.0, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC(N)=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO5", + "mw": 163.13, + "polararea": 117.69, + "xlogp": -0.96, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "COC(C=CCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CN1C(CCC(=O)O)=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9NO4", + "mw": 171.15, + "polararea": 77.61, + "xlogp": 0.09, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)(OCCOCCOC(=CO)COCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O10", + "mw": 366.36, + "polararea": 140.98, + "xlogp": 0.42, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 16 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCCCCCCCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O4", + "mw": 300.44, + "polararea": 74.6, + "xlogp": 4.86, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 15 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O5", + "mw": 269.26, + "polararea": 122.38, + "xlogp": 0.46, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCCCCCC(OC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.42, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": 0.86, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 94.83, + "xlogp": 1.74, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCN(C)C(CC(=O)O)C(CCC=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 94.91, + "xlogp": 0.85, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.3, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCC.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO4", + "mw": 181.23, + "polararea": 100.62, + "xlogp": 0.78, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCN(C(C)=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "C=C(OC(=O)O)C(=CC(N)=O)C(C)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H11NO7", + "mw": 245.19, + "polararea": 136.15, + "xlogp": 0.69, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "COC(CCCCCCCN)=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO5", + "mw": 287.36, + "polararea": 109.85, + "xlogp": 2.14, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCOCCOC(CCCCC(=O)O)C(CC(=O)O)OCCOCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O8", + "mw": 364.44, + "polararea": 111.52, + "xlogp": 1.95, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 18 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "NC(CCCCCC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.0, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCCC1CCCCN1C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H33NO5", + "mw": 355.48, + "polararea": 94.91, + "xlogp": 3.83, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCNCCOC(C(=O)O)C(NC(C)=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O6", + "mw": 262.26, + "polararea": 124.96, + "xlogp": -1.34, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=C(C)N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.52, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CNC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 106.86, + "xlogp": -0.81, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCC(NC(=O)CCN)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 129.72, + "xlogp": -0.2, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O5", + "mw": 310.35, + "polararea": 116.06, + "xlogp": 1.24, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CC#CCC(CCC)OCC(OC)=C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22O7", + "mw": 314.33, + "polararea": 102.29, + "xlogp": 1.63, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(CCC1CCNCC1)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 86.63, + "xlogp": 0.94, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCOC(=CC(=O)O)CCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 1.26, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)CNCCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO5", + "mw": 193.2, + "polararea": 106.86, + "xlogp": -0.87, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCC(N)CCCCN(CCCCC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O4", + "mw": 302.42, + "polararea": 103.86, + "xlogp": 1.92, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "COCCC(C(=O)O)N(CCOC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 96.3, + "xlogp": -0.49, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "CC.CC(C)C(=O)O.CCCCCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H36O4", + "mw": 304.47, + "polararea": 74.6, + "xlogp": 5.36, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(CCN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005506_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005506_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..9e75ce552937008c31444233585ed1dbe8a740da --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005506_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.CONC(=O)O.O.O=CO,171.15,-0.67,127.36,3,1 +1,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CCCC(OCC(CCN)NC(=O)CCC(=O)O)C(=O)O,304.34,-0.05,138.95,4,12 +4,1,CCC(CC(C)(C)CC(=O)O)C(=O)O,202.25,1.99,74.6,2,6 +5,1,CC(C(=O)O)=C(CO)C(=O)O,160.12,-0.54,94.83,3,3 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,O=C(O)CC(CC(=O)O)C1CCCCCCCC1,256.34,3.3,74.6,2,5 +8,0,CCOC(C)CC1CN(C(=O)O)C(C(C)=CC(=O)O)CN1C,314.38,1.5,90.31,2,6 +9,1,CN(CC(=O)O)CC(=O)NCC(=O)O,204.18,-1.8,106.94,3,6 +10,1,CC(C)(CCCCCC(=O)O)C(=O)O,202.25,2.13,74.6,2,7 +11,1,NCCC(=O)C(CCCCCCCC(=O)O)CCC(=O)O,301.38,2.2,117.69,3,14 +12,1,CCC(CC)N1CCC(CC)(CCC(C(=O)O)C(=O)O)CC1,313.44,3.23,77.84,2,9 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(CC(=O)O)(C(=O)O)C(C)OC,204.22,0.98,83.83,2,6 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.CCC(=NC(=O)O)C(=O)O,161.16,1.24,86.96,2,2 +18,1,CC(C)(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,4 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.CCCCC(=O)NOC(=O)O.O=CO,223.22,1.24,112.93,3,3 +21,0,CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.69,3,0 +22,0,C.COC.O=CO.O=CO,154.16,0.3,83.83,2,0 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +26,1,CCCC(N)CCC(C(=O)O)C(=O)O,203.24,0.68,100.62,3,7 +27,1,CCCCCCC(C)=C(C(=O)O)C(=O)O,214.26,2.44,74.6,2,7 +28,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +29,1,CC(=O)NC(=O)C(C)(CC(=O)O)C(=O)O,217.18,-0.79,120.77,3,4 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,0,CC1(CCNC(=O)O)CCN(C(=O)O)C1,216.24,1.03,89.87,3,3 +32,0,C.CC(=O)O.CO.O=CO,154.16,0.04,94.83,3,0 +33,1,O=C(O)CCC(C(=O)O)C1CCCCCC1,228.29,2.52,74.6,2,5 +34,1,C#CC(CCCCC(=O)O)CCCC(=O)O,226.27,2.14,74.6,2,9 +35,1,CC(CC(=CC(=O)O)C(=O)O)C(=O)O,202.16,0.19,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O,329.35,-0.72,143.47,4,10 +39,1,CCCN(CC(=O)O)C1(CCCCOCCNCC(=O)O)CCC1,344.45,1.57,99.1,3,15 +40,1,CCNCN(CCC(=O)O)C(=O)CC(OCCN)C(=O)O,305.33,-1.32,142.19,4,12 +41,0,CC.N.O=C(O)CCCCCC(=O)O,207.27,2.29,109.6,3,6 +42,1,CCCCC(CC)(C(=O)O)C(=O)O,188.22,1.74,74.6,2,6 +43,1,CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O,259.35,1.78,77.84,2,9 +44,0,CC.N.O=C(O)CCCCCCC(=O)O,221.3,2.68,109.6,3,7 +45,0,C.C=CC(=O)O.CCC(=O)O,162.18,1.37,74.6,2,2 +46,0,COCO.O=CO.O=CO,154.12,-1.02,104.06,3,1 +47,0,C#N.O=C(O)C=CC(=O)O,143.1,-0.15,98.39,2,2 +48,1,COCCCC(CC(=O)O)=C(C)OCC(=O)O,246.26,1.26,93.06,2,9 +49,1,CCC(C(=O)O)=C(CCC(=O)O)CC(C)=O,228.24,1.62,91.67,2,7 +50,0,,0.0,0.0,0.0,0,0 +51,1,CC(CCCC=O)C(CC(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +52,1,CN(CCCC1(C)CCC(C(=O)O)CC1)CC(=O)O,271.36,2.06,77.84,2,7 +53,0,C.CNOC(=O)O.O=CO,153.13,0.15,95.86,3,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCC(C(=O)O)=C(CCCOC)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,1,CCOCC(=CC(=O)O)COCOC(=O)O,234.2,0.7,102.29,2,8 +59,1,CCC(C(=O)O)c1ccc(NC)c(C(=O)O)c1,237.25,2.0,86.63,3,5 +60,0,,0.0,0.0,0.0,0,0 +61,0,CC(N)=O.O=C(O)CC(=O)O,163.13,-0.96,117.69,3,2 +62,1,COC(C=CCCC(=O)O)COCC(=O)O,232.23,0.52,93.06,2,9 +63,1,CCCCCC(CCC(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +64,0,CN1C(CCC(=O)O)=C1C(=O)O,171.15,0.09,77.61,2,4 +65,1,CC(C)(OCCOCCOC(=CO)COCCOCC(=O)O)C(=O)O,366.36,0.42,140.98,3,16 +66,1,CCCCCCCCCCC(CCCCC(=O)O)C(=O)O,300.44,4.86,74.6,2,15 +67,1,CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1,269.26,0.46,122.38,2,8 +68,1,CCCCCCC(OC)(C(=O)O)C(=O)O,218.25,1.51,83.83,2,8 +69,1,CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O,231.25,0.42,94.91,2,6 +70,0,C.C.CNC(=O)O.O=CO,153.18,0.86,86.63,3,0 +71,0,CC(=O)O.CCC(=O)O.CCCCCO,222.28,1.74,94.83,3,4 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CCN(C)C(CC(=O)O)C(CCC=O)CC(=O)O,259.3,0.85,94.91,2,10 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCCCCNC(C(=O)O)C(=O)O,189.21,0.3,86.63,3,7 +76,0,CCC.CCN.O=CO.O=CO,181.23,0.78,100.62,3,0 +77,1,CCCCN(C(C)=O)C(CC(=O)O)C(=O)O,231.25,0.56,94.91,2,7 +78,1,C=C(OC(=O)O)C(=CC(N)=O)C(C)OC(=O)O,245.19,0.69,136.15,3,5 +79,1,COC(CCCCCCCN)=C(CCC(=O)O)C(=O)O,287.36,2.14,109.85,3,12 +80,1,CCOCCOC(CCCCC(=O)O)C(CC(=O)O)OCCOCC,364.44,1.95,111.52,2,18 +81,1,NC(CCCCCC(=O)O)C(=O)C(=O)O,217.22,0.0,117.69,3,8 +82,1,O=C(O)CCCCCCCCCCC1CCCCN1C(=O)CC(=O)O,355.48,3.83,94.91,2,13 +83,1,CCNCCOC(C(=O)O)C(NC(C)=O)C(=O)O,262.26,-1.34,124.96,4,9 +84,0,C.C=C(C)N.O=CO.O=CO,165.19,0.52,100.62,3,0 +85,0,CNC(=O)O.CO.O=CO,153.13,-0.81,106.86,4,0 +86,1,CCCC(NC(=O)CCN)C(CC(=O)O)C(=O)O,260.29,-0.2,129.72,4,9 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1,310.35,1.24,116.06,3,8 +89,1,CC#CCC(CCC)OCC(OC)=C(OCC(=O)O)C(=O)O,314.33,1.63,102.29,2,11 +90,1,CC(CCC1CCNCC1)(C(=O)O)C(=O)O,229.28,0.94,86.63,3,5 +91,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +92,1,CCOC(=CC(=O)O)CCCOCCC(=O)O,246.26,1.26,93.06,2,10 +93,0,CC(=O)O.O=C(O)CNCCCO,193.2,-0.87,106.86,4,5 +94,1,CCC(N)CCCCN(CCCCC(=O)O)C(C)C(=O)O,302.42,1.92,103.86,3,13 +95,1,COCCC(C(=O)O)N(CCOC)CC(=O)O,249.26,-0.49,96.3,2,10 +96,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,0,CC.CC(C)C(=O)O.CCCCCCCCCCC(=O)O,304.47,5.36,74.6,2,10 +98,1,CC(CCC(=O)O)C(CCN)C(=O)O,203.24,0.54,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005701_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005701_final.json new file mode 100644 index 0000000000000000000000000000000000000000..01421bbcf77a64feb4e5e6fd12dec1aea53204bb --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005701_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C=O.CONC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO6", + "mw": 167.12, + "polararea": 112.93, + "xlogp": -0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCCN(CCCCCNC(=O)CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O5", + "mw": 302.37, + "polararea": 106.94, + "xlogp": 0.93, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 106.1, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCC(CCCC)N(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 2.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CC(CCCNC(=O)O)OCCN1CCC(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O5", + "mw": 316.4, + "polararea": 99.1, + "xlogp": 1.63, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CN(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12N2O5", + "mw": 204.18, + "polararea": 106.94, + "xlogp": -1.8, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C)(CCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "C=O.CC(C)C(=O)O.CCCCCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32O5", + "mw": 304.43, + "polararea": 91.67, + "xlogp": 4.14, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCCCCCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O5", + "mw": 316.44, + "polararea": 94.83, + "xlogp": 3.84, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 16 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "COCCC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.CCCCC(=O)NOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 112.93, + "xlogp": 1.24, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 117.69, + "xlogp": -1.35, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 83.83, + "xlogp": 0.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.O=C(O)CNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 121.63, + "xlogp": -1.09, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCCC(CN)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 100.62, + "xlogp": 0.6, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)CCCNC(=O)C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -0.99, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC(C)(CCNC(=O)O)CCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": 1.33, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CC.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CCCC(=O)O.CCCO.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O7", + "mw": 238.24, + "polararea": 132.13, + "xlogp": 0.42, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CCCC(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(CC(=CC(=O)O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 111.9, + "xlogp": 0.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "NC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O6", + "mw": 329.35, + "polararea": 143.47, + "xlogp": -0.72, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCCCCCCCCCCCOC(CCC(=O)O)=NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33NO5", + "mw": 343.46, + "polararea": 96.19, + "xlogp": 4.27, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CN(Cc1o[nH]c1C(=O)O)C(=O)CC(OCCN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O7", + "mw": 303.27, + "polararea": 159.09, + "xlogp": -0.92, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 1.78, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC.N.O=C(O)CCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO4", + "mw": 221.3, + "polararea": 109.6, + "xlogp": 2.68, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.O=CO.O=CO.OCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12O6", + "mw": 156.13, + "polararea": 115.06, + "xlogp": -1.03, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N#N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6N2O4", + "mw": 146.1, + "polararea": 122.18, + "xlogp": -0.03, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(CCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O4", + "mw": 244.33, + "polararea": 74.6, + "xlogp": 3.3, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(CCCC(C)=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 91.67, + "xlogp": 1.62, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C=CC=O.CCC.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 91.67, + "xlogp": 1.72, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "Cc1oc(CC2(C(=O)O)CCCC2)cc1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H18O5", + "mw": 266.29, + "polararea": 87.74, + "xlogp": 2.4, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.NOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 109.85, + "xlogp": 0.53, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)=C(CCCCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O4", + "mw": 256.34, + "polararea": 74.6, + "xlogp": 3.61, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCCC(OC)C(OC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O7", + "mw": 236.22, + "polararea": 102.29, + "xlogp": 0.58, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CC)(C(=O)O)N(CCCN)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 103.86, + "xlogp": 0.37, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC(C)=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "COCCOC(C=CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CC(CCCCC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCC(CC(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 1.27, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "O=C(O)CCCCCCOCCCCCCCOC1(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H34O6", + "mw": 358.48, + "polararea": 93.06, + "xlogp": 4.01, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 17 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCOC(CC(=O)O)=C(CCCCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O7", + "mw": 304.34, + "polararea": 102.29, + "xlogp": 1.67, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=CCCCCn1cc(C(CC(=O)O)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O5", + "mw": 269.26, + "polararea": 122.38, + "xlogp": 0.29, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "COCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.37, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.42, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": 0.86, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCCN(CCC(=O)O)C(=O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 94.91, + "xlogp": 1.34, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CC(COC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O6", + "mw": 166.13, + "polararea": 115.33, + "xlogp": -0.42, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "NCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCN.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16N2O4", + "mw": 180.2, + "polararea": 112.65, + "xlogp": -0.06, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "O=C(O)CCCC(=CC1CCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.44, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "Cn1cc(C(N)=O)nn1.O=C(O)O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10N4O7", + "mw": 250.17, + "polararea": 188.86, + "xlogp": -0.64, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C1CO1.CCCCCCC.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31NO5", + "mw": 293.4, + "polararea": 113.15, + "xlogp": 2.5, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCCC(CCC(=O)O)(CC(=O)O)OCCCCOCCOCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O8", + "mw": 364.44, + "polararea": 122.52, + "xlogp": 1.69, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 18 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "O=C(O)CCCCCCNC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.22, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "NCCCCCCCN(CCCCCCC(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 120.93, + "xlogp": 2.62, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 17 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)CNC(=O)CCCNCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O6", + "mw": 262.26, + "polararea": 124.96, + "xlogp": -1.34, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.39, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CNC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 106.86, + "xlogp": -0.81, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCNC(=O)CCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O5", + "mw": 310.35, + "polararea": 116.06, + "xlogp": 1.24, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCCCCCCOCC(CC)=C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 3.21, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCCN(CCC(C(=O)O)C(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.28, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCn1cnc(NC(=O)CC(=O)O)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H11N3O5", + "mw": 241.2, + "polararea": 121.52, + "xlogp": 0.01, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.NCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.21, + "polararea": 120.85, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCN(CCCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 77.84, + "xlogp": 3.38, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 15 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "COCCCCCN(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 87.07, + "xlogp": 0.66, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCCCCCC(CCCCCC(=O)O)CC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O4", + "mw": 300.44, + "polararea": 74.6, + "xlogp": 4.72, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 14 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "NCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005701_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005701_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..82494e40687eed690a3330a4104a436f173bc7e5 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005701_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C=O.CONC(=O)O.O=CO,167.12,-0.67,112.93,3,1 +1,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CCCN(CCCCCNC(=O)CCC(=O)O)CC(=O)O,302.37,0.93,106.94,3,13 +4,1,CCC(CC(C)(C)CC(=O)O)C(=O)O,202.25,1.99,74.6,2,6 +5,0,CCC(=O)O.CCC(=O)O.O,166.17,0.14,106.1,2,2 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCC(CCCC)N(CC(=O)O)CC(=O)O,259.35,2.21,77.84,2,11 +8,0,CC(CCCNC(=O)O)OCCN1CCC(CC(=O)O)CC1,316.4,1.63,99.1,3,10 +9,1,CN(CC(=O)O)CC(=O)NCC(=O)O,204.18,-1.8,106.94,3,6 +10,1,CC(C)(CCCCCC(=O)O)C(=O)O,202.25,2.13,74.6,2,7 +11,0,C=O.CC(C)C(=O)O.CCCCCCCCCCC(=O)O,304.43,4.14,91.67,2,10 +12,1,O=C(O)C(CCCCCCCCCCCCCCO)C(=O)O,316.44,3.84,94.83,3,16 +13,0,,0.0,0.0,0.0,0,0 +14,1,COCCC(CCCC(=O)O)C(=O)O,204.22,0.98,83.83,2,8 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,4 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.CCCCC(=O)NOC(=O)O.O=CO,223.22,1.24,112.93,3,3 +21,0,CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.69,3,0 +22,0,C.COC.O=CO.O=CO,154.16,0.3,83.83,2,0 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.O=C(O)CNCC(=O)O,150.13,-1.09,121.63,4,4 +25,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +26,1,CCCCC(CN)=C(C(=O)O)C(=O)O,201.22,0.6,100.62,3,6 +27,1,CCCCCCCCC(C(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +28,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +29,1,O=C(O)CCCNC(=O)C(=O)CC(=O)O,217.18,-0.99,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,0,CC(C)(CCNC(=O)O)CCNC(=O)O,218.25,1.33,98.66,4,6 +32,0,C.CC.CC(=O)O.O=CO,152.19,1.45,74.6,2,0 +33,0,CCCC(=O)O.CCCO.O=C(O)C(=O)O,238.24,0.42,132.13,4,3 +34,1,C#CCCC(CCCC(=O)O)CCC(=O)O,226.27,2.14,74.6,2,9 +35,1,CC(CC(=CC(=O)O)C(=O)O)C(=O)O,202.16,0.19,111.9,3,5 +36,1,NC(CCC(=O)O)C(=O)O,147.13,-0.74,100.62,3,4 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O,329.35,-0.72,143.47,4,10 +39,1,CCCCCCCCCCCCOC(CCC(=O)O)=NCC(=O)O,343.46,4.27,96.19,2,16 +40,1,CN(Cc1o[nH]c1C(=O)O)C(=O)CC(OCCN)C(=O)O,303.27,-0.92,159.09,4,9 +41,1,NCC(CCCCC(=O)O)CC(=O)O,203.24,0.68,100.62,3,8 +42,1,CCCCCCC(C(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +43,1,CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O,259.35,1.78,77.84,2,9 +44,0,CC.N.O=C(O)CCCCCCC(=O)O,221.3,2.68,109.6,3,7 +45,0,C.CCC(=O)O.CCC(=O)O,164.2,1.6,74.6,2,2 +46,0,C.O=CO.O=CO.OCO,156.13,-1.03,115.06,4,0 +47,0,N#N.O=C(O)CCC(=O)O,146.1,-0.03,122.18,2,3 +48,1,CC(CCCCCCCCC(=O)O)CC(=O)O,244.33,3.3,74.6,2,11 +49,1,CCC(C(=O)O)=C(CCCC(C)=O)C(=O)O,228.24,1.62,91.67,2,7 +50,0,,0.0,0.0,0.0,0,0 +51,0,C=CC=O.CCC.O=C(O)CCC(=O)O,218.25,1.72,91.67,2,4 +52,1,Cc1oc(CC2(C(=O)O)CCCC2)cc1CC(=O)O,266.29,2.4,87.74,2,5 +53,0,C.C.NOC(=O)O.O=CO,155.15,0.53,109.85,3,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCC(C(=O)O)=C(CCCCC)C(=O)O,256.34,3.61,74.6,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,1,CCOCCC(OC)C(OC(=O)O)C(=O)O,236.22,0.58,102.29,2,8 +59,1,CCC(CC)(C(=O)O)N(CCCN)CC(=O)O,246.31,0.37,103.86,3,9 +60,0,,0.0,0.0,0.0,0,0 +61,0,CC(C)=O.O=C(O)CC(=O)O,162.14,0.14,91.67,2,2 +62,1,COCCOC(C=CCCC(=O)O)C(=O)O,232.23,0.52,93.06,2,9 +63,1,CC(CCCCC(C)C(=O)O)C(=O)O,202.25,1.99,74.6,2,7 +64,1,CCC(CC(=O)O)=C(C)C(=O)O,172.18,1.27,74.6,2,4 +65,1,O=C(O)CCCCCCOCCCCCCCOC1(C(=O)O)CCC1,358.48,4.01,93.06,2,17 +66,1,CCOC(CC(=O)O)=C(CCCCOCCOC)C(=O)O,304.34,1.67,102.29,2,13 +67,1,O=CCCCCn1cc(C(CC(=O)O)C(=O)O)nn1,269.26,0.29,122.38,2,9 +68,1,COCCCCCCC(C(=O)O)C(=O)O,218.25,1.37,83.83,2,9 +69,1,CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O,231.25,0.42,94.91,2,6 +70,0,C.C.CNC(=O)O.O=CO,153.18,0.86,86.63,3,0 +71,1,CCCCC(CCCCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CCCN(CCC(=O)O)C(=O)CCCCC(=O)O,259.3,1.34,94.91,2,10 +74,0,CC(COC(=O)O)C(=O)O.O,166.13,-0.42,115.33,2,3 +75,1,NCCCCCC(C(=O)O)C(=O)O,189.21,0.29,100.62,3,7 +76,0,CCN.CCNC(=O)O.O=CO,180.2,-0.06,112.65,4,1 +77,1,O=C(O)CCCC(=CC1CCCC1)C(=O)O,226.27,2.44,74.6,2,6 +78,0,Cn1cc(C(N)=O)nn1.O=C(O)O.O=C(O)O,250.17,-0.64,188.86,5,1 +79,0,C1CO1.CCCCCCC.CN.O=C(O)CCC(=O)O,293.4,2.5,113.15,3,7 +80,1,CCCC(CCC(=O)O)(CC(=O)O)OCCCCOCCOCCO,364.44,1.69,122.52,3,18 +81,1,O=C(O)CCCCCCNC(=O)C(=O)O,217.22,0.22,103.7,3,7 +82,1,NCCCCCCCN(CCCCCCC(=O)O)C(=O)CCC(=O)O,358.48,2.62,120.93,3,17 +83,1,O=C(O)CNC(=O)CCCNCCOCC(=O)O,262.26,-1.34,124.96,4,11 +84,0,C.C=CC.N.O=CO.O=CO,167.21,1.39,109.6,3,0 +85,0,CNC(=O)O.CO.O=CO,153.13,-0.81,106.86,4,0 +86,1,CCNC(=O)CCCCC(CCC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1,310.35,1.24,116.06,3,8 +89,1,CCCCCCCCOCC(CC)=C(OCC(=O)O)C(=O)O,316.39,3.21,93.06,2,14 +90,1,CCCN(CCC(C(=O)O)C(=O)O)C(C)C,231.29,1.28,77.84,2,8 +91,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +92,1,CCn1cnc(NC(=O)CC(=O)O)c1C(=O)O,241.2,0.01,121.52,3,5 +93,0,CC(=O)O.CCC(=O)O.NCCO,195.21,-0.49,120.85,4,2 +94,1,CCCCN(CCCCCCCCCC(=O)O)CC(=O)O,301.43,3.38,77.84,2,15 +95,1,COCCCCCN(CC(=O)O)C(C)C(=O)O,247.29,0.66,87.07,2,10 +96,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CCCCCCC(CCCCCC(=O)O)CC(C)C(=O)O,300.44,4.72,74.6,2,14 +98,1,NCCC(CCCCC(=O)O)C(=O)O,203.24,0.68,100.62,3,8 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005836_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005836_final.json new file mode 100644 index 0000000000000000000000000000000000000000..470c37265e1b88fec2ce084b340cc5a8e783e8e6 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005836_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.CONC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO6", + "mw": 171.15, + "polararea": 127.36, + "xlogp": -0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC1CCC(CNC(=O)CCC(=O)O)NCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 115.73, + "xlogp": 0.45, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CC(C(=O)O)C(C=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOC(C)CCCN(C(=O)O)C1CNCCC1=CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O5", + "mw": 314.38, + "polararea": 99.1, + "xlogp": 1.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCC(O)CN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 98.07, + "xlogp": -0.77, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C)(CCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "NCCCC(CC=O)C(CC(=O)O)C(CCC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO6", + "mw": 301.34, + "polararea": 134.76, + "xlogp": 0.7, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)NCC(=O)NC1CC(C(=O)O)(C(=O)O)CCN1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21N3O6", + "mw": 315.33, + "polararea": 136.04, + "xlogp": -1.16, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCOCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.96, + "xlogp": 1.24, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.CCCCC(=O)NOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 112.93, + "xlogp": 1.24, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 117.69, + "xlogp": -1.35, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 83.83, + "xlogp": 0.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCC(N)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)C1CCCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CCNC(=O)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC1(CCNC(=O)O)CCN(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O4", + "mw": 216.24, + "polararea": 89.87, + "xlogp": 1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.O=C(O)CCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": -0.21, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCN(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CCCCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(=CC=C(C(=O)O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "NC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O6", + "mw": 329.35, + "polararea": 143.47, + "xlogp": -0.72, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCOCCOCC(=CCOCCNCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO8", + "mw": 349.38, + "polararea": 123.55, + "xlogp": 0.11, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "NCCOC(CC(=O)N1CNCCC(C(=O)O)C1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21N3O6", + "mw": 303.32, + "polararea": 142.19, + "xlogp": -1.71, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCN(C)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 1.78, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "O=C(O)CCCCCCNCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 86.63, + "xlogp": 1.09, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.O=CO.O=CO.OCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12O6", + "mw": 156.13, + "polararea": 115.06, + "xlogp": -1.03, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C#N.O=C(O)C=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H5NO4", + "mw": 143.1, + "polararea": 98.39, + "xlogp": -0.15, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(CC(=O)CCC(C)C(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 0.94, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC=O.CCCC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CCC.O=C(O)CCC(=O)O.O=CCS", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O5S", + "mw": 238.3, + "polararea": 91.67, + "xlogp": 1.47, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCCCC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 13 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CN.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 120.85, + "xlogp": 0.13, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CN(CCCCCCC(=O)O)C(C)(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 2.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOC(CCOCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O7", + "mw": 236.22, + "polararea": 102.29, + "xlogp": 0.93, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(C(=O)O)c1ccc(NC)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H15NO4", + "mw": 237.25, + "polararea": 86.63, + "xlogp": 2.0, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC(N)=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO5", + "mw": 163.13, + "polararea": 117.69, + "xlogp": -0.96, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "COCCOC(C=CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CN1C(CCC(=O)O)=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9NO4", + "mw": 171.15, + "polararea": 77.61, + "xlogp": 0.09, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "COCCOCOCC(OCCOCCOC(C)(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O10", + "mw": 368.38, + "polararea": 129.98, + "xlogp": -0.01, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(=CC(=O)O)NCCOCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 114.32, + "xlogp": 0.09, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O5", + "mw": 269.26, + "polararea": 122.38, + "xlogp": 0.46, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "COCCC(C)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.22, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.42, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": 0.86, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=CCCNCC(NCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.54, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.CC(=O)O.COC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O6", + "mw": 170.16, + "polararea": 115.33, + "xlogp": 0.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(C)CNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.16, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.91, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "C=C(OC(=O)O)C(=CC(N)=O)C(C)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H11NO7", + "mw": 245.19, + "polararea": 136.15, + "xlogp": 0.69, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "CCOCCOCCOC.N.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO7", + "mw": 297.35, + "polararea": 137.29, + "xlogp": 1.17, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(C)(C(=O)O)N(CO)CCCCCOCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO7", + "mw": 363.45, + "polararea": 127.53, + "xlogp": 1.15, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "NC(CCCCCC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.0, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCCCCCN(CC)Cc1cc(C(=O)O)c(C(=O)O)c(C)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H30N2O4", + "mw": 350.46, + "polararea": 90.73, + "xlogp": 3.97, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CC(=O)NC(C(=O)O)C(OCCNCN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17N3O6", + "mw": 263.25, + "polararea": 150.98, + "xlogp": -2.45, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=C(C)N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.52, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CNC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 106.86, + "xlogp": -0.81, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.NCCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24N2O5", + "mw": 264.32, + "polararea": 129.72, + "xlogp": 0.09, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O5", + "mw": 310.35, + "polararea": 116.06, + "xlogp": 1.24, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CC#CCCCNCCOC(CO)=C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21NO7", + "mw": 315.32, + "polararea": 125.32, + "xlogp": -0.21, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(CCC1CCNCC1)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 86.63, + "xlogp": 0.94, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CC(C)CCNC(=CC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO4", + "mw": 243.3, + "polararea": 86.63, + "xlogp": 1.85, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "CC(=O)O.COOC.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO6", + "mw": 197.19, + "polararea": 119.08, + "xlogp": -0.69, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)CCCCNCCCC1CCC(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO4", + "mw": 299.41, + "polararea": 86.63, + "xlogp": 2.89, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "COCCC(CCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "C#CC(CCCCCCN1CCCCC1C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H25NO4", + "mw": 295.38, + "polararea": 77.84, + "xlogp": 2.21, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "NCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005836_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005836_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..85810aa4bb4fb4b3207af33a62c27ad74ea4c120 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_005836_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.CONC(=O)O.O.O=CO,171.15,-0.67,127.36,3,1 +1,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +2,0,CCC(=O)O.O=CC(=O)O,148.11,-0.25,91.67,2,2 +3,1,CC1CCC(CNC(=O)CCC(=O)O)NCCC1C(=O)O,300.36,0.45,115.73,4,6 +4,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +5,1,CC(C(=O)O)C(C=O)C(=O)O,160.12,-0.39,91.67,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCCCCC(CC(=O)O)CC(=O)O,258.36,3.69,74.6,2,12 +8,0,CCOC(C)CCCN(C(=O)O)C1CNCCC1=CC(=O)O,314.38,1.54,99.1,3,8 +9,1,CCC(O)CN(CC(=O)O)CC(=O)O,205.21,-0.77,98.07,3,7 +10,1,CC(C)(CCCCCC(=O)O)C(=O)O,202.25,2.13,74.6,2,7 +11,1,NCCCC(CC=O)C(CC(=O)O)C(CCC=O)C(=O)O,301.34,0.7,134.76,3,13 +12,1,CCC(=O)NCC(=O)NC1CC(C(=O)O)(C(=O)O)CCN1C,315.33,-1.16,136.04,4,6 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCOCC(CC)(CC(=O)O)C(=O)O,204.22,0.98,83.83,2,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.CCC(=NC(=O)O)C(=O)O,161.16,1.24,86.96,2,2 +18,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.CCCCC(=O)NOC(=O)O.O=CO,223.22,1.24,112.93,3,3 +21,0,CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.69,3,0 +22,0,C.COC.O=CO.O=CO,154.16,0.3,83.83,2,0 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +26,1,CCCC(N)CCC(C(=O)O)C(=O)O,203.24,0.68,100.62,3,7 +27,1,O=C(O)C(C(=O)O)C1CCCCCCC1,214.26,2.13,74.6,2,3 +28,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +29,1,O=CCNC(=O)CC(CC(=O)O)C(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,0,CC1(CCNC(=O)O)CCN(C(=O)O)C1,216.24,1.03,89.87,3,3 +32,0,C.O=C(O)CCO.O=CO,152.15,-0.21,94.83,3,2 +33,1,CCCCCN(C)C(CCC(=O)O)C(=O)O,231.29,1.43,77.84,2,9 +34,1,C#CCCCCCCC(CC(=O)O)C(=O)O,226.27,2.14,74.6,2,9 +35,1,CC(=CC=C(C(=O)O)C(=O)O)C(=O)O,200.15,0.11,111.9,3,4 +36,1,NC(CCC(=O)O)C(=O)O,147.13,-0.74,100.62,3,4 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O,329.35,-0.72,143.47,4,10 +39,1,CCOCCOCC(=CCOCCNCC(=O)O)OCCC(=O)O,349.38,0.11,123.55,3,17 +40,1,NCCOC(CC(=O)N1CNCCC(C(=O)O)C1)C(=O)O,303.32,-1.71,142.19,4,7 +41,1,CCC(CCC(=O)O)C(N)CC(=O)O,203.24,0.68,100.62,3,7 +42,1,CCN(C)CCC(C(=O)O)C(=O)O,189.21,0.11,77.84,2,6 +43,1,CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O,259.35,1.78,77.84,2,9 +44,1,O=C(O)CCCCCCNCCC(=O)O,217.26,1.09,86.63,3,10 +45,0,C.CC(CCC(=O)O)C(=O)O,162.18,1.21,74.6,2,4 +46,0,C.O=CO.O=CO.OCO,156.13,-1.03,115.06,4,0 +47,0,C#N.O=C(O)C=CC(=O)O,143.1,-0.15,98.39,2,2 +48,1,CC(CC(=O)CCC(C)C(=O)O)OCC(=O)O,246.26,0.94,100.9,2,9 +49,0,CC=O.CCCC(=O)O.CCCCC(=O)O,234.29,2.34,91.67,2,5 +50,0,,0.0,0.0,0.0,0,0 +51,0,CCC.O=C(O)CCC(=O)O.O=CCS,238.3,1.47,91.67,3,4 +52,1,CCCCCCCCCC(CCCC(=O)O)C(=O)O,272.38,4.08,74.6,2,13 +53,0,C.CN.O=C(O)O.O=CO,155.15,0.13,120.85,4,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CN(CCCCCCC(=O)O)C(C)(C)CC(=O)O,259.35,2.21,77.84,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,1,CCOC(CCOCOC(=O)O)CC(=O)O,236.22,0.93,102.29,2,9 +59,1,CCC(C(=O)O)c1ccc(NC)c(C(=O)O)c1,237.25,2.0,86.63,3,5 +60,0,,0.0,0.0,0.0,0,0 +61,0,CC(N)=O.O=C(O)CC(=O)O,163.13,-0.96,117.69,3,2 +62,1,COCCOC(C=CCCC(=O)O)C(=O)O,232.23,0.52,93.06,2,9 +63,1,CCCC(C)C(CCC(=O)O)C(=O)O,202.25,1.99,74.6,2,7 +64,0,CN1C(CCC(=O)O)=C1C(=O)O,171.15,0.09,77.61,2,4 +65,1,COCCOCOCC(OCCOCCOC(C)(C)C(=O)O)C(=O)O,368.38,-0.01,129.98,2,17 +66,1,CC(=CC(=O)O)NCCOCCOCCOCCC(=O)O,305.33,0.09,114.32,3,14 +67,1,CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1,269.26,0.46,122.38,2,8 +68,1,COCCC(C)CCC(C(=O)O)C(=O)O,218.25,1.22,83.83,2,8 +69,1,CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O,231.25,0.42,94.91,2,6 +70,0,C.C.CNC(=O)O.O=CO,153.18,0.86,86.63,3,0 +71,1,CC(=O)C(CC(=O)O)CC(C)CC(=O)O,216.23,1.17,91.67,2,7 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,O=CCCNCC(NCCCCC(=O)O)C(=O)O,260.29,-0.54,115.73,4,12 +74,0,C.CC(=O)O.COC(=O)O.O,170.16,0.21,115.33,2,0 +75,1,CCC(C)CNC(C(=O)O)C(=O)O,189.21,0.16,86.63,3,6 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCCCC(CCC(=O)O)C(=O)O,230.3,2.91,74.6,2,10 +78,1,C=C(OC(=O)O)C(=CC(N)=O)C(C)OC(=O)O,245.19,0.69,136.15,3,5 +79,0,CCOCCOCCOC.N.O=C(O)CCCC(=O)O,297.35,1.17,137.29,3,11 +80,1,CCC(CCC(=O)O)C(C)(C(=O)O)N(CO)CCCCCOCCO,363.45,1.15,127.53,4,16 +81,1,NC(CCCCCC(=O)O)C(=O)C(=O)O,217.22,0.0,117.69,3,8 +82,1,CCCCCCCCN(CC)Cc1cc(C(=O)O)c(C(=O)O)c(C)n1,350.46,3.97,90.73,2,12 +83,1,CC(=O)NC(C(=O)O)C(OCCNCN)C(=O)O,263.25,-2.45,150.98,5,9 +84,0,C.C=C(C)N.O=CO.O=CO,165.19,0.52,100.62,3,0 +85,0,CNC(=O)O.CO.O=CO,153.13,-0.81,106.86,4,0 +86,0,CCCCNCCC(=O)O.NCCC=O.O=CO,264.32,0.09,129.72,4,8 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1,310.35,1.24,116.06,3,8 +89,1,CC#CCCCNCCOC(CO)=C(OCC(=O)O)C(=O)O,315.32,-0.21,125.32,4,12 +90,1,CC(CCC1CCNCC1)(C(=O)O)C(=O)O,229.28,0.94,86.63,3,5 +91,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +92,1,CC(C)CCNC(=CC(=O)O)CCCC(=O)O,243.3,1.85,86.63,3,9 +93,0,CC(=O)O.COOC.NCC(=O)O,197.19,-0.69,119.08,3,2 +94,1,O=C(O)CCCCNCCCC1CCC(CC(=O)O)CC1,299.41,2.89,86.63,3,11 +95,1,COCCC(CCCCCCC(=O)O)C(=O)O,246.3,2.15,83.83,2,11 +96,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,C#CC(CCCCCCN1CCCCC1C(=O)O)C(=O)O,295.38,2.21,77.84,2,9 +98,1,NCCC(CCCCC(=O)O)C(=O)O,203.24,0.68,100.62,3,8 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010036_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010036_final.json new file mode 100644 index 0000000000000000000000000000000000000000..b72c7f66246a1f04004320d7c3d59bb19498ed69 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010036_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.CCOC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 83.83, + "xlogp": 0.69, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(O)C(C(=O)O)C(C)CCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 149.95, + "xlogp": -0.6, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(C)(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOCCN(CCOCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O6", + "mw": 318.37, + "polararea": 108.33, + "xlogp": -0.37, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCC(NCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.69, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CN(C=O)C1CCCCCC(C)(C(=O)O)C1(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 120.93, + "xlogp": 0.67, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCOC(C)C(CC(=O)NCCCN)OC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O7", + "mw": 320.34, + "polararea": 148.18, + "xlogp": -0.81, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(COCO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.09, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O7", + "mw": 218.16, + "polararea": 117.97, + "xlogp": -0.71, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CC1CCN(CC(=O)O)CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC(=O)O)(COCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CC(=CC=O)C(=CC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 123.17, + "xlogp": -0.6, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(CCN1CCN(C)C(OCCOCC(=O)O)C1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O6", + "mw": 332.4, + "polararea": 99.54, + "xlogp": 0.18, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "O=C(O)CCOCCN(CCOCCC1CCOCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO7", + "mw": 347.41, + "polararea": 105.53, + "xlogp": 0.7, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(NC(=N)N1CCC1CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19N3O4", + "mw": 257.29, + "polararea": 113.72, + "xlogp": 0.31, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16O5", + "mw": 156.18, + "polararea": 106.1, + "xlogp": 0.24, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.N.O=C(O)C=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 144.6, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "O=CCCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.31, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(N)(O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.34, + "polararea": 120.85, + "xlogp": 1.56, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CC(C(=O)O)=C(CCCC1CCOCO1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O6", + "mw": 258.27, + "polararea": 93.06, + "xlogp": 1.41, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCCOC(C(=O)O)=C(COCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.87, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CCCCN)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.71, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)NC(C)C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 86.63, + "xlogp": 1.45, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(NCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H23NO8", + "mw": 357.36, + "polararea": 134.55, + "xlogp": 0.56, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "COC(C(=O)O)C(CCOCCO)C(C)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O8", + "mw": 308.33, + "polararea": 122.52, + "xlogp": -0.02, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCOCC(=CC(=CC(=O)O)C(=O)O)n1ccnn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13N3O5", + "mw": 267.24, + "polararea": 114.54, + "xlogp": 0.25, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC(CCCCOCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.37, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.CN(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 77.84, + "xlogp": 0.32, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCOC(C(=O)O)=C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O6", + "mw": 216.19, + "polararea": 100.9, + "xlogp": 0.43, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)NCC(C(=O)O)=C(CN)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18N2O5", + "mw": 258.27, + "polararea": 129.72, + "xlogp": -0.28, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CC(COC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O6", + "mw": 166.13, + "polararea": 115.33, + "xlogp": -0.42, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)N1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": 0.01, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "NCCCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O4", + "mw": 178.19, + "polararea": 112.65, + "xlogp": -0.31, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)O.CCCCCCCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "C=CC(=CC=O)C(CCCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H14O6", + "mw": 242.23, + "polararea": 100.9, + "xlogp": 1.47, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCCOCCC(C(=O)O)C1CC1(CCO)C(CCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32O7", + "mw": 360.45, + "polararea": 113.29, + "xlogp": 2.02, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCC.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 103.7, + "xlogp": 0.37, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCOc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H21NO7", + "mw": 351.36, + "polararea": 122.16, + "xlogp": 1.46, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCNCCCCC(=O)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.19, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "COCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 95.86, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CCCNC=O.NCC=O.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O6", + "mw": 264.28, + "polararea": 146.79, + "xlogp": -0.78, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCOCNCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H23NO5", + "mw": 309.36, + "polararea": 95.86, + "xlogp": 2.06, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H11NO5", + "mw": 225.2, + "polararea": 107.72, + "xlogp": 0.6, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(O)=C(C(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO5", + "mw": 243.26, + "polararea": 98.07, + "xlogp": 1.05, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COC(CN)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 109.85, + "xlogp": -0.6, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(O)(C(=O)O)N1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO5", + "mw": 301.38, + "polararea": 98.07, + "xlogp": 2.06, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.44, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.59, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(N)(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.82, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010036_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010036_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..f9a8010d66ce48e7f9f6bae9659c2ec038dc28c1 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010036_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.CCOC.O=CO.O=CO,168.19,0.69,83.83,2,1 +1,1,CCC(CCCC(=O)O)CC(=O)O,188.22,1.74,74.6,2,7 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(O)C(C(=O)O)C(C)CCNC(=O)CCC(=O)O,304.34,-0.6,149.95,5,10 +4,1,CCCC(C(=O)O)C(C)(C)CC(=O)O,202.25,1.99,74.6,2,6 +5,1,CCC(C(=O)O)C(C)C(=O)O,160.17,0.82,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCOCCN(CCOCC(=O)O)C1(CNCC(=O)O)CC1,318.37,-0.37,108.33,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,CCC(NCCCCC(=O)O)C(=O)O,203.24,0.69,86.63,3,8 +11,1,CN(C=O)C1CCCCCC(C)(C(=O)O)C1(N)CC(=O)O,300.36,0.67,120.93,3,5 +12,1,CCOC(C)C(CC(=O)NCCCN)OC(C(=O)O)C(=O)O,320.34,-0.81,148.18,4,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(COCO)(CC(=O)O)C(=O)O,206.19,-0.09,104.06,3,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)OCC(=O)O,218.16,-0.71,117.97,2,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CC1CCN(CC(=O)O)CCC1C(=O)O,215.25,0.5,77.84,2,3 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC(=O)O)(COCC)C(=O)O,228.24,0.98,83.83,2,8 +35,0,CC(=CC=O)C(=CC(=O)O)C(=O)O.O,202.16,-0.6,123.17,2,4 +36,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(CCN1CCN(C)C(OCCOCC(=O)O)C1)CC(=O)O,332.4,0.18,99.54,2,11 +39,1,O=C(O)CCOCCN(CCOCCC1CCOCC1)CC(=O)O,347.41,0.7,105.53,2,14 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CC(NC(=N)N1CCC1CCCC(=O)O)C(=O)O,257.29,0.31,113.72,4,6 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(O)C(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +46,0,C.CC.O.O=CO.O=CO,156.18,0.24,106.1,2,0 +47,0,N.N.O=C(O)C=CC(=O)O,150.13,0.04,144.6,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,1,O=CCCCCCC(CC(=O)O)C(=O)O,216.23,1.31,91.67,2,9 +52,1,CCCCCCCC(CC(N)(O)CC(=O)O)C(=O)O,275.34,1.56,120.85,4,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CC(C(=O)O)=C(CCCC1CCOCO1)C(=O)O,258.27,1.41,93.06,2,6 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,1,CCCOC(C(=O)O)=C(COCC)C(=O)O,232.23,0.87,93.06,2,8 +59,1,CCC(CCCCN)C(CCC(=O)O)C(=O)O,245.32,1.71,100.62,3,10 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)NC(C)C(CCC(=O)O)CC(=O)O,229.28,1.45,86.63,3,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(NCCO)cc1OCC(=O)O)C(=O)O,357.36,0.56,134.55,4,13 +66,1,COC(C(=O)O)C(CCOCCO)C(C)OCCC(=O)O,308.33,-0.02,122.52,3,13 +67,1,CCOCC(=CC(=CC(=O)O)C(=O)O)n1ccnn1,267.24,0.25,114.54,2,7 +68,1,CC(CCCCOCC(=O)O)CC(=O)O,218.25,1.37,83.83,2,9 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.CN(CC(=O)O)C(=O)O,149.15,0.32,77.84,2,2 +71,1,CCCOC(C(=O)O)=C(CC=O)C(=O)O,216.19,0.43,100.9,2,7 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)NCC(C(=O)O)=C(CN)CCCC(=O)O,258.27,-0.28,129.72,4,8 +74,0,CC(COC(=O)O)C(=O)O.O,166.13,-0.42,115.33,2,3 +75,1,O=C(O)C(C(=O)O)N1CCCCC1,187.19,0.01,77.84,2,3 +76,0,NCCCCNC(=O)O.O=CO,178.19,-0.31,112.65,4,4 +77,0,CC(=O)O.CCCCCCCC=O.O=CO,234.29,2.34,91.67,2,6 +78,1,C=CC(=CC=O)C(CCCOC(=O)O)C(=O)O,242.23,1.47,100.9,2,8 +79,1,CCOCCCCCCCCN(CC(=O)O)CC(=O)O,289.37,1.83,87.07,2,14 +80,1,CCCOCCC(C(=O)O)C1CC1(CCO)C(CCOCC)C(=O)O,360.45,2.02,113.29,3,15 +81,0,CCCCNCC.O=CC(=O)O.O=CO,221.25,0.37,103.7,3,5 +82,1,CCCOc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,351.36,1.46,122.16,3,11 +83,1,CCNCCCCC(=O)NC(CC(=O)O)C(=O)O,260.29,-0.19,115.73,4,10 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,COCNC(=O)O.O=CO,151.12,-0.44,95.86,3,2 +86,0,CCCNC=O.NCC=O.O=C(O)CCC(=O)O,264.28,-0.78,146.79,4,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCOCNCC(CCC(=O)O)c1ccccc1,309.36,2.06,95.86,3,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1O,225.2,0.6,107.72,3,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,CCN(CC(=O)O)C(O)=C(C(=O)O)C1CCC1,243.26,1.05,98.07,3,6 +93,1,COC(CN)=C(CC(=O)O)C(=O)O,189.17,-0.6,109.85,3,5 +94,1,O=C(O)CCCCCCCC(O)(C(=O)O)N1CCCCC1,301.38,2.06,98.07,3,10 +95,1,O=C(O)CCCOCCOCCNCC(=O)O,249.26,-0.44,105.09,3,12 +96,0,CC.CC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O,296.36,2.59,91.67,2,11 +98,1,CCC(N)(CCCCC(=O)O)C(=O)O,203.24,0.82,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010226_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010226_final.json new file mode 100644 index 0000000000000000000000000000000000000000..b964bf0f661cf570a7bc0fb437c3575a7baa54c7 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010226_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 83.83, + "xlogp": 0.94, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "NC1CCC(CCOC(=O)CCC(=O)O)C(C(=O)O)C1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO7", + "mw": 303.31, + "polararea": 147.15, + "xlogp": -0.42, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)CCNCCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 106.86, + "xlogp": -0.72, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "O=C(O)CC(CC(=O)O)C(=O)CCCOCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O7", + "mw": 262.26, + "polararea": 121.13, + "xlogp": -0.09, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCOCC(=O)O)C(CO)CNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O6", + "mw": 320.39, + "polararea": 119.33, + "xlogp": -0.39, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CNC(=O)C(CC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12N2O5", + "mw": 204.18, + "polararea": 115.73, + "xlogp": -1.75, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCC(NCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC(C=O)C(OCCOCC(=O)O)C(N)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 136.15, + "xlogp": -0.25, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCOCCNCC=CC1=CC(O)C1OC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21NO7", + "mw": 315.32, + "polararea": 125.32, + "xlogp": -0.61, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)CCCC(COCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.09, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "O=C(O)C(CCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCCCCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O7", + "mw": 218.16, + "polararea": 117.97, + "xlogp": -0.71, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "O=C(O)C1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CC1CCC(CC(=O)O)CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "COCC(CCCCC(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 83.83, + "xlogp": 1.68, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC(=O)O)(COCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C(=CC(=O)O)C(=O)O)=C(O)C=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCCCN1CCC2C(C(=O)O)OC(OCC(=O)O)CN2CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O6", + "mw": 330.38, + "polararea": 99.54, + "xlogp": 0.07, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCOCC1=C(CCCCOCCC(=O)O)OCCN1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO7", + "mw": 345.39, + "polararea": 105.53, + "xlogp": 1.31, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.59, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(CC(=N)NCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.7, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)CCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.08, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCOCCOCC(CC(C)(O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O7", + "mw": 278.3, + "polararea": 113.29, + "xlogp": 0.36, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.O=C(O)OO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12O6", + "mw": 156.13, + "polararea": 104.06, + "xlogp": 1.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCC(COCC(=CC(=O)O)C(=O)O)OCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 93.06, + "xlogp": 1.3, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.CC(=O)O.CCOC.CCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H24O6", + "mw": 240.3, + "polararea": 93.06, + "xlogp": 1.49, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CC(N)COC)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 119.08, + "xlogp": -0.32, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(COC)NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 95.86, + "xlogp": 0.44, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCOCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.83, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(NCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H23NO8", + "mw": 357.36, + "polararea": 134.55, + "xlogp": 0.56, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "O=C(O)CCCC1CCCC(C(=O)O)N1CCOCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 107.3, + "xlogp": 0.56, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=C(O)CCOCOC(CCC(=O)O)n1ccnn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15N3O6", + "mw": 273.24, + "polararea": 123.77, + "xlogp": 0.11, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC(=CC(=O)O)CCCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 83.83, + "xlogp": 1.29, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CNC(=O)CCCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -0.95, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CNC(=O)CC(C(=O)O)=C(CN)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18N2O5", + "mw": 258.27, + "polararea": 129.72, + "xlogp": -0.28, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)O.CCCCCCCC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 91.67, + "xlogp": 2.09, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CC=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13NO6", + "mw": 243.21, + "polararea": 104.14, + "xlogp": 0.34, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCOCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O6", + "mw": 290.36, + "polararea": 93.06, + "xlogp": 2.51, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCOCCC1CC=C(C(=O)O)COCCCNC(O)CC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H29NO7", + "mw": 359.42, + "polararea": 125.32, + "xlogp": 0.85, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCOc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H21NO7", + "mw": 351.36, + "polararea": 122.16, + "xlogp": 1.46, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "COCC(=O)NC(CC(=O)O)(C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO7", + "mw": 263.25, + "polararea": 122.16, + "xlogp": -0.92, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 109.6, + "xlogp": 1.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "COCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 95.86, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(CNC(=O)C(CC(=O)O)C(=O)O)NCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 132.8, + "xlogp": -1.54, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCOCOCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O6", + "mw": 310.35, + "polararea": 93.06, + "xlogp": 2.49, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(COCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O8", + "mw": 318.32, + "polararea": 111.52, + "xlogp": -0.14, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC(=O)O.CCN.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "O=C(O)CN1CCCCCCC(C(=O)O)=C1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO5", + "mw": 243.26, + "polararea": 98.07, + "xlogp": 1.19, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COOC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 93.06, + "xlogp": 0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCOCCOC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 113.29, + "xlogp": 1.63, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.44, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O4", + "mw": 154.21, + "polararea": 74.6, + "xlogp": 1.7, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCNC(=O)CC#CCCC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H23NO5", + "mw": 297.35, + "polararea": 103.7, + "xlogp": 1.5, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(N)(COCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 109.85, + "xlogp": -0.33, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010226_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010226_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..69162c0758a7ad29cb314ef673d9ec87b7e3f70b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010226_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.C.COC.O=CO.O=CO,170.2,0.94,83.83,2,0 +1,0,CC(=O)O.CCC(=O)O.CCCC,192.25,2.38,74.6,2,2 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,NC1CCC(CCOC(=O)CCC(=O)O)C(C(=O)O)C1O,303.31,-0.42,147.15,4,7 +4,1,O=C(O)CCNCCC(O)CC(=O)O,205.21,-0.72,106.86,4,8 +5,1,CCC(C(=O)O)C(C)C(=O)O,160.17,0.82,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,O=C(O)CC(CC(=O)O)C(=O)CCCOCCO,262.26,-0.09,121.13,3,11 +8,1,CCCCCN(CCOCC(=O)O)C(CO)CNCC(=O)O,320.39,-0.39,119.33,4,15 +9,1,CNC(=O)C(CC(=O)O)NCC(=O)O,204.18,-1.75,115.73,4,6 +10,1,CCC(NCOCCC(=O)O)C(=O)O,205.21,-0.11,95.86,3,8 +11,1,CC(C=O)C(OCCOCC(=O)O)C(N)C(C)(C)C(=O)O,305.33,-0.25,136.15,3,11 +12,1,CCOCCNCC=CC1=CC(O)C1OC(C(=O)O)C(=O)O,315.32,-0.61,125.32,4,11 +13,0,,0.0,0.0,0.0,0,0 +14,1,O=C(O)CCCC(COCO)C(=O)O,206.19,-0.09,104.06,3,8 +15,0,,0.0,0.0,0.0,0,0 +16,1,O=C(O)C(CCO)C(=O)O,148.11,-0.85,94.83,3,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +26,1,CCCOCCNC(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,8 +27,1,CCCCCCC(C)C(C(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)OCC(=O)O,218.16,-0.71,117.97,2,7 +30,1,O=C(O)C1CCC1C(=O)O,144.13,0.18,74.6,2,2 +31,1,CC1CCC(CC(=O)O)CCC1C(=O)O,214.26,1.99,74.6,2,3 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,COCC(CCCCC(=O)O)=C(C)C(=O)O,230.26,1.68,83.83,2,8 +34,1,C#CC(CCCC(=O)O)(COCC)C(=O)O,228.24,0.98,83.83,2,8 +35,1,CC(C(=CC(=O)O)C(=O)O)=C(O)C=O,200.15,0.11,111.9,3,4 +36,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +37,0,,0.0,0.0,0.0,0,0 +38,1,CCCCN1CCC2C(C(=O)O)OC(OCC(=O)O)CN2CC1,330.38,0.07,99.54,2,7 +39,1,CCOCC1=C(CCCCOCCC(=O)O)OCCN1CC(=O)O,345.39,1.31,105.53,2,13 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CCC(=O)O)C(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C(=O)O)(C(=O)O)C(C)OC,190.19,0.59,83.83,2,5 +43,1,CC(CC(=N)NCCCCCCC(=O)O)C(=O)O,258.32,1.7,110.48,4,10 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)CCCOCC(=O)O,246.26,1.08,100.9,2,11 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCOCCOCC(CC(C)(O)CC(=O)O)C(=O)O,278.3,0.36,113.29,3,11 +53,0,C.C.O=C(O)OO.O=CO,156.13,1.13,104.06,3,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCC(COCC(=CC(=O)O)C(=O)O)OCC,260.29,1.3,93.06,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.CC(=O)O.CCOC.CCOCC(=O)O,240.3,1.49,93.06,2,4 +59,1,CCC(CC(N)COC)(OCC(=O)O)C(=O)O,249.26,-0.32,119.08,3,9 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(COC)NC(CCC(=O)O)CC(=O)O,231.25,0.44,95.86,3,9 +63,1,CCOCC(C(=O)O)C(C)(C)C(=O)O,204.22,0.83,83.83,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(NCCO)cc1OCC(=O)O)C(=O)O,357.36,0.56,134.55,4,13 +66,1,O=C(O)CCCC1CCCC(C(=O)O)N1CCOCCO,303.35,0.56,107.3,3,10 +67,1,O=C(O)CCOCOC(CCC(=O)O)n1ccnn1,273.24,0.11,123.77,2,10 +68,1,CC(=CC(=O)O)CCCCOCC(=O)O,216.23,1.29,83.83,2,8 +69,1,O=C(O)CNC(=O)CCCC(CO)C(=O)O,233.22,-0.95,123.93,4,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CNC(=O)CC(C(=O)O)=C(CN)CCCC(=O)O,258.27,-0.28,129.72,4,8 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,0,CC(=O)O.CCCCCCCC(=O)C(=O)O,232.28,2.09,91.67,2,7 +78,1,O=CC=CC=CN(CCOC(=O)O)CC(=O)O,243.21,0.34,104.14,2,8 +79,1,CCOCOCCCCCCC(CC(=O)O)CC(=O)O,290.36,2.51,93.06,2,14 +80,0,CCOCCC1CC=C(C(=O)O)COCCCNC(O)CC1C(=O)O,359.42,0.85,125.32,4,6 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCOc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,351.36,1.46,122.16,3,11 +83,1,COCC(=O)NC(CC(=O)O)(C(=O)O)C(C)OC,263.25,-0.92,122.16,3,8 +84,0,C=CC.CC(=O)O.N.O=CO,165.19,1.15,109.6,3,0 +85,0,COCNC(=O)O.O=CO,151.12,-0.44,95.86,3,2 +86,1,CC(CNC(=O)C(CC(=O)O)C(=O)O)NCC=O,260.25,-1.54,132.8,4,9 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCOCOCC(CCC(=O)O)c1ccccc1,310.35,2.49,93.06,2,12 +89,1,C#CCC(COCCOCC(=O)O)COC(COC)C(=O)O,318.32,-0.14,111.52,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC(=O)O.CCN.O=CO,151.16,-0.24,100.62,3,0 +92,1,O=C(O)CN1CCCCCCC(C(=O)O)=C1O,243.26,1.19,98.07,3,3 +93,1,COOC(C)C(CC(=O)O)C(=O)O,192.17,0.13,93.06,2,6 +94,1,CCOCCOC(O)(CCCCCCCC(=O)O)C(=O)O,306.36,1.63,113.29,3,14 +95,1,O=C(O)CCCOCCOCCNCC(=O)O,249.26,-0.44,105.09,3,12 +96,0,C.C.CC.O=CO.O=CO,154.21,1.7,74.6,2,0 +97,1,CCNC(=O)CC#CCCC(C)C(CCC(=O)O)C(=O)O,297.35,1.5,103.7,3,9 +98,1,CCC(N)(COCCC(=O)O)C(=O)O,205.21,-0.33,109.85,3,7 +99,1,CC(OCC(=O)O)C(=O)O,148.11,-0.44,83.83,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010401_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010401_final.json new file mode 100644 index 0000000000000000000000000000000000000000..78d26a69d2e201279ebb9a15f2ede1d57dbd4a03 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010401_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "CO.CONC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO6", + "mw": 169.13, + "polararea": 116.09, + "xlogp": -0.88, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "C.CCCNC(=O)CCC(=O)O.O=C(O)CCCCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H29NO6", + "mw": 307.39, + "polararea": 123.93, + "xlogp": 1.64, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)CCC1CCC(CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O4", + "mw": 200.23, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CC(C(=O)O)C(C=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCN(C)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCOCCOCCC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCCCCCCCCCCC(=O)O.NCCNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H34N2O4", + "mw": 318.46, + "polararea": 112.65, + "xlogp": 3.59, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CC(NC(=O)CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO5", + "mw": 203.19, + "polararea": 103.7, + "xlogp": -0.17, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C)(CCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CCC.N.O=C(O)C1CCCC1.O=CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO5", + "mw": 305.42, + "polararea": 126.67, + "xlogp": 3.67, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCNCCN(C(C)=O)C(CCC(C(=O)O)C(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O5", + "mw": 316.4, + "polararea": 106.94, + "xlogp": 1.03, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(CC(=O)O)(C(=O)O)C(=O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 100.9, + "xlogp": 0.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.CCCCC(=O)NOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 112.93, + "xlogp": 1.24, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.N.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 126.67, + "xlogp": -0.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 83.83, + "xlogp": 0.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(=O)O.N.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12N2O4", + "mw": 152.15, + "polararea": 135.62, + "xlogp": -0.72, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CCCCCC.N.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO4", + "mw": 207.27, + "polararea": 109.6, + "xlogp": 2.29, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)C1CCCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "C.CC(=O)O.NC(=O)CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 117.69, + "xlogp": 0.84, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCOCC(C)CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 95.86, + "xlogp": 1.02, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CC.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCNCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 1.33, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C#C.CCOCCO.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 104.06, + "xlogp": 0.2, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(=CC=C(C(=O)O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "NC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CCOCCOCC(CNC(=O)O)C1C=CN=NNC1.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N4O6", + "mw": 332.36, + "polararea": 141.84, + "xlogp": 0.72, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCOCC.CCOCCOCCOCCC(=O)O.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H33NO8", + "mw": 355.43, + "polararea": 137.54, + "xlogp": 0.6, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "C.CCNC(=O)CC(OCCN)C(=O)O.CNO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H27N3O7", + "mw": 313.35, + "polararea": 171.21, + "xlogp": -1.13, + "heavycnt": 21, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NC(CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.82, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCCC(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCCCCN1CCN1C(=O)O.CCN.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25N3O4", + "mw": 263.34, + "polararea": 107.1, + "xlogp": 1.05, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCCC(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO4", + "mw": 221.3, + "polararea": 109.6, + "xlogp": 2.68, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.O=CO.O=CO.OCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12O6", + "mw": 156.13, + "polararea": 115.06, + "xlogp": -1.03, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.N.O=C(O)C=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 144.6, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=CCCC(CCCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 0.94, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCCC(=CC(=O)C(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 91.67, + "xlogp": 1.48, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCCCC(=O)O.O=CCS", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O5S", + "mw": 238.3, + "polararea": 91.67, + "xlogp": 1.47, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCC(N)CC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.63, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CNO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 106.86, + "xlogp": -0.37, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "COCCOCCC(C(=O)O)=C(C(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 93.06, + "xlogp": 1.16, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.C=CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(=O)O.CCC(CC)C(=O)O.CCN.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H28N2O4", + "mw": 252.35, + "polararea": 126.64, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC(C)=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "COCCOC(C=CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C.CC(=O)O.CC=C(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O4", + "mw": 176.21, + "polararea": 74.6, + "xlogp": 1.76, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(NCCOCCOCCOCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO9", + "mw": 367.4, + "polararea": 132.78, + "xlogp": -0.78, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 19 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CCCCC(=O)O.CCCOCCO.CCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 113.29, + "xlogp": 1.77, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC(CCCC(=O)O)c1cccc(C(=O)O)c1C=N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO4", + "mw": 263.29, + "polararea": 98.45, + "xlogp": 2.74, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCCC(COCC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.22, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.42, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": 0.86, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "CC(=O)O.CC=O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCCCN1C(=O)CCNCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18N2O5", + "mw": 258.27, + "polararea": 106.94, + "xlogp": -0.48, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.CC(=O)O.COC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O6", + "mw": 170.16, + "polararea": 115.33, + "xlogp": 0.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "CC.CCCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO4", + "mw": 193.24, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCC.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO4", + "mw": 181.23, + "polararea": 100.62, + "xlogp": 0.78, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)NCCCCCC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 103.7, + "xlogp": 0.86, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "Cn1cc(C(N)=O)nn1.O=C(O)O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10N4O7", + "mw": 250.17, + "polararea": 188.86, + "xlogp": -0.64, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "CC.CCOC.COCCN.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H31NO6", + "mw": 297.39, + "polararea": 119.08, + "xlogp": 1.6, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "O=C(O)CCCCOC1CNCCNCCOCCOC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 126.35, + "xlogp": -0.3, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCCCN.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 117.69, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CC(=O)O.CCCCCCCCCC(=O)O.O=C1CCCCCCN1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H37NO5", + "mw": 359.51, + "polararea": 103.7, + "xlogp": 4.37, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)CNC(=O)N(CC(=O)O)Cc1c[nH]nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11N5O5", + "mw": 257.21, + "polararea": 148.51, + "xlogp": -1.51, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.39, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CNC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 106.86, + "xlogp": -0.81, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CCCCCCCC(=O)O.NCCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25NO5", + "mw": 263.33, + "polararea": 117.69, + "xlogp": 1.67, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O5", + "mw": 310.35, + "polararea": 116.06, + "xlogp": 1.24, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C#CCCOCC.C1CCNCC1.O=C(O)COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO6", + "mw": 317.38, + "polararea": 105.09, + "xlogp": 0.98, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(CCN1CCNCC1)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O4", + "mw": 230.26, + "polararea": 89.87, + "xlogp": -0.54, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CC(CCCO)C(=CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 94.83, + "xlogp": 1.66, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "CC(=O)O.CCOC.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.21, + "polararea": 109.85, + "xlogp": -0.23, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(C(=O)O)N1CCCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O4", + "mw": 300.4, + "polararea": 89.87, + "xlogp": 1.55, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCCC(CCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCCCC(=O)O.CCCCCCCC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H36O4", + "mw": 304.47, + "polararea": 74.6, + "xlogp": 5.36, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO4", + "mw": 209.29, + "polararea": 109.6, + "xlogp": 2.54, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010401_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010401_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..e4a8246fd6bcbeb797d6f1a7b21a39421659168a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010401_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,CO.CONC(=O)O.O=CO,169.13,-0.88,116.09,4,1 +1,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,0,C.CCCNC(=O)CCC(=O)O.O=C(O)CCCCCO,307.39,1.64,123.93,4,10 +4,1,O=C(O)CCC1CCC(CC(=O)O)C1,200.23,1.74,74.6,2,5 +5,1,CC(C(=O)O)C(C=O)C(=O)O,160.12,-0.39,91.67,2,4 +6,1,CCN(C)CC(CC(=O)O)C(=O)O,189.21,0.11,77.84,2,6 +7,1,CCOCCOCCC(CCCC(=O)O)C(=O)O,262.3,1.39,93.06,2,12 +8,0,CCCCCCCCCCCCC(=O)O.NCCNC(=O)O,318.46,3.59,112.65,4,13 +9,1,CC(NC(=O)CCCC(=O)O)C(=O)O,203.19,-0.17,103.7,3,6 +10,1,CC(C)(CCOCCC(=O)O)C(=O)O,204.22,0.98,83.83,2,7 +11,0,CCC.N.O=C(O)C1CCCC1.O=CCCCCC(=O)O,305.42,3.67,126.67,3,6 +12,1,CCNCCN(C(C)=O)C(CCC(C(=O)O)C(=O)O)C(C)C,316.4,1.03,106.94,3,11 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(CC(=O)O)(C(=O)O)C(=O)OC,204.18,0.12,100.9,2,5 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,,0.0,0.0,0.0,0,0 +18,1,CC(CCCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.CCCCC(=O)NOC(=O)O.O=CO,223.22,1.24,112.93,3,3 +21,0,C.N.O=CC(=O)O.O=CO,153.13,-0.23,126.67,3,1 +22,0,C.COC.O=CO.O=CO,154.16,0.3,83.83,2,0 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,CC(=O)O.N.NCC(=O)O,152.15,-0.72,135.62,4,1 +25,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +26,0,CCCCCC.N.O=C(O)CC(=O)O,207.27,2.29,109.6,3,5 +27,1,O=C(O)C(C(=O)O)C1CCCCCCC1,214.26,2.13,74.6,2,3 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,0,C.CC(=O)O.NC(=O)CCCCC(=O)O,221.25,0.84,117.69,3,5 +30,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +31,0,CCOCC(C)CCNC(=O)O.O=CO,221.25,1.02,95.86,3,6 +32,0,C.CC.CC(=O)O.O=CO,152.19,1.45,74.6,2,0 +33,1,CCCCCNCC(CCC(=O)O)C(=O)O,231.29,1.33,86.63,3,10 +34,0,C#C.CCOCCO.O=C(O)CCC(=O)O,234.25,0.2,104.06,3,6 +35,1,CC(=CC=C(C(=O)O)C(=O)O)C(=O)O,200.15,0.11,111.9,3,4 +36,1,NC(CCC(=O)O)C(=O)O,147.13,-0.74,100.62,3,4 +37,0,,0.0,0.0,0.0,0,0 +38,0,CCOCCOCC(CNC(=O)O)C1C=CN=NNC1.O=CO,332.36,0.72,141.84,4,9 +39,0,CCOCC.CCOCCOCCOCCC(=O)O.NCC(=O)O,355.43,0.6,137.54,3,13 +40,0,C.CCNC(=O)CC(OCCN)C(=O)O.CNO.O=CO,313.35,-1.13,171.21,6,7 +41,1,NC(CCCCCC(=O)O)CC(=O)O,203.24,0.82,100.62,3,8 +42,1,CCCC(CC)C(C(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +43,0,CCCCCN1CCN1C(=O)O.CCN.O=CO,263.34,1.05,107.1,3,4 +44,0,CCC(=O)O.CCCCCCC(=O)O.N,221.3,2.68,109.6,3,6 +45,0,C.CCC(=O)O.CCC(=O)O,164.2,1.6,74.6,2,2 +46,0,C.O=CO.O=CO.OCO,156.13,-1.03,115.06,4,0 +47,0,N.N.O=C(O)C=CC(=O)O,150.13,0.04,144.6,4,2 +48,1,O=CCCC(CCCCOCC(=O)O)C(=O)O,246.26,0.94,100.9,2,11 +49,1,CCCC(=CC(=O)C(C)CC(=O)O)C(=O)O,228.24,1.48,91.67,2,7 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCCCC(=O)O.O=CCS,238.3,1.47,91.67,3,4 +52,1,CCCCCCC(N)CC(CCCC(=O)O)C(=O)O,273.37,2.63,100.62,3,12 +53,0,C.CNO.O=CO.O=CO,155.15,-0.37,106.86,4,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,COCCOCCC(C(=O)O)=C(C(=O)O)C(C)C,260.29,1.16,93.06,2,9 +57,0,C.C=CC.O=CO.O=CO,150.17,1.23,74.6,2,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,CC(=O)O.CCC(CC)C(=O)O.CCN.CN,252.35,1.14,126.64,4,3 +60,0,,0.0,0.0,0.0,0,0 +61,0,CC(C)=O.O=C(O)CC(=O)O,162.14,0.14,91.67,2,2 +62,1,COCCOC(C=CCCC(=O)O)C(=O)O,232.23,0.52,93.06,2,9 +63,1,CCCC(CCCCC(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +64,0,C.CC(=O)O.CC=C(C)C(=O)O,176.21,1.76,74.6,2,1 +65,1,CC(NCCOCCOCCOCCOCCOCC(=O)O)C(=O)O,367.4,-0.78,132.78,3,19 +66,0,CCCCC(=O)O.CCCOCCO.CCOCC(=O)O,310.39,1.77,113.29,3,10 +67,1,CC(CCCC(=O)O)c1cccc(C(=O)O)c1C=N,263.29,2.74,98.45,3,7 +68,1,CCCC(COCC)C(C(=O)O)C(=O)O,218.25,1.22,83.83,2,8 +69,1,CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O,231.25,0.42,94.91,2,6 +70,0,C.C.CNC(=O)O.O=CO,153.18,0.86,86.63,3,0 +71,0,CC(=O)O.CC=O.CCCCCC(=O)O,220.26,1.95,91.67,2,4 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,O=C(O)CCCCN1C(=O)CCNCC1C(=O)O,258.27,-0.48,106.94,3,6 +74,0,C.CC(=O)O.COC(=O)O.O,170.16,0.21,115.33,2,0 +75,0,CC.CCCN.O=C(O)CC(=O)O,193.24,0.93,100.62,3,3 +76,0,CCC.CCN.O=CO.O=CO,181.23,0.78,100.62,3,0 +77,0,CC(=O)NCCCCCC(=O)O.CC(=O)O,233.26,0.86,103.7,3,6 +78,0,Cn1cc(C(N)=O)nn1.O=C(O)O.O=C(O)O,250.17,-0.64,188.86,5,1 +79,0,CC.CCOC.COCCN.O=C(O)CCCC(=O)O,297.39,1.6,119.08,3,7 +80,0,O=C(O)CCCCOC1CNCCNCCOCCOC(C(=O)O)C1,362.42,-0.3,126.35,4,7 +81,0,CCCCCCN.O=CC(=O)O.O=CO,221.25,0.5,117.69,3,5 +82,0,CC(=O)O.CCCCCCCCCC(=O)O.O=C1CCCCCCN1,359.51,4.37,103.7,3,8 +83,1,O=C(O)CNC(=O)N(CC(=O)O)Cc1c[nH]nn1,257.21,-1.51,148.51,4,6 +84,0,C.C=CC.N.O=CO.O=CO,167.21,1.39,109.6,3,0 +85,0,CNC(=O)O.CO.O=CO,153.13,-0.81,106.86,4,0 +86,0,CCCCCCCC(=O)O.NCCC=O.O=CO,263.33,1.67,117.69,3,8 +87,0,CC(=O)O.CC(=O)O.CN,151.16,-0.24,100.62,3,0 +88,1,CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1,310.35,1.24,116.06,3,8 +89,0,C#CCCOCC.C1CCNCC1.O=C(O)COCC(=O)O,317.38,0.98,105.09,3,7 +90,1,CC(CCN1CCNCC1)(C(=O)O)C(=O)O,230.26,-0.54,89.87,3,5 +91,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +92,1,CC(CCCO)C(=CCCCC(=O)O)C(=O)O,244.29,1.66,94.83,3,9 +93,0,CC(=O)O.CCOC.NCC(=O)O,195.21,-0.23,109.85,3,2 +94,1,O=C(O)CCCCCCCC(C(=O)O)N1CCCNCC1,300.4,1.55,89.87,3,10 +95,1,CCCCCC(CCC(=O)O)COCC(=O)O,246.3,2.15,83.83,2,11 +96,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,0,CC(C)C(=O)O.CCCCC(=O)O.CCCCCCCC,304.47,5.36,74.6,2,9 +98,0,C.CC(=O)O.CCCCCC(=O)O.N,209.29,2.54,109.6,3,4 +99,0,CCCC.O=CO.O=CO,150.17,1.21,74.6,2,1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010601_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010601_final.json new file mode 100644 index 0000000000000000000000000000000000000000..674558febb22b1c7241574003422ddf4edb43100 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010601_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.O=CO.O=CO.OCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12O7", + "mw": 172.13, + "polararea": 124.29, + "xlogp": -0.54, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCN(CC)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCNC1CC(C)C(C(=O)O)CN1C(=O)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22N2O6", + "mw": 302.33, + "polararea": 127.17, + "xlogp": -0.67, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCC(CC(=O)O)N(CCO)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 98.07, + "xlogp": 0.79, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCc1nn(C(COCCOCC(=O)O)C(=O)O)cc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22N2O6", + "mw": 314.34, + "polararea": 110.88, + "xlogp": 0.89, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CC(=O)C(O)C(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.94, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCC(NCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.69, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC(N)(CC(=O)O)C(C)(OCCOCCCC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 136.15, + "xlogp": 0.03, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CN1CCN(CCCCCC=O)C(CC(C(=O)O)C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O5", + "mw": 314.38, + "polararea": 98.15, + "xlogp": 0.54, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCOCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.96, + "xlogp": 1.24, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.CC(OC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 83.83, + "xlogp": 0.79, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(N)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO6", + "mw": 207.18, + "polararea": 119.08, + "xlogp": -1.28, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)C1CCCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(=O)NC(C(=O)O)C(CCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 123.93, + "xlogp": -1.34, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CC(C)CCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(C(=O)O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 94.83, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCN(C(C)=O)C(C)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCC(C#CCO)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 94.83, + "xlogp": 0.72, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C=O)=CC(=CC(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 100.9, + "xlogp": 0.79, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(C)(CNCCN1CCCCC(OCC(=O)O)C1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 99.1, + "xlogp": 1.03, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCOCCCCC(COCCOCCCC(=O)O)=C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO7", + "mw": 347.41, + "polararea": 128.31, + "xlogp": 1.39, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "O=NCCC1CN1C(=O)CCC(CCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19N3O6", + "mw": 301.3, + "polararea": 136.14, + "xlogp": 0.49, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CC(CC(=O)O)(OC(=O)CN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCCCC(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCC(NCN(CCN)C(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23N3O4", + "mw": 261.32, + "polararea": 115.89, + "xlogp": -0.48, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "NC(C(=O)O)C(CF)OCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12FNO6", + "mw": 225.17, + "polararea": 130.08, + "xlogp": -1.8, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": 1.34, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(C)CNCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 86.63, + "xlogp": 1.58, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CC(C)C)(C(=O)O)C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)c1ccc(C(C)C(=O)O)c(CO)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H18O5", + "mw": 266.29, + "polararea": 94.83, + "xlogp": 2.19, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CO.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12O6", + "mw": 156.13, + "polararea": 115.06, + "xlogp": 0.17, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)OCCCCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 1.26, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "O=C(O)CC1=C(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H6O4", + "mw": 142.11, + "polararea": 74.6, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "COCC(C)OCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O7", + "mw": 236.22, + "polararea": 102.29, + "xlogp": -0.41, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CCC(=O)O)(C(=O)O)C1CCCCN1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO4", + "mw": 243.3, + "polararea": 86.63, + "xlogp": 1.47, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 111.9, + "xlogp": -0.36, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "O=C(O)CCOC(C(=O)O)C1=CCCOC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O6", + "mw": 230.22, + "polararea": 93.06, + "xlogp": 0.28, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(C)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 1.13, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "C=C1OC(C(=O)O)C(CC(=O)O)=C1OCCOCCOCCOCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O9", + "mw": 360.36, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCCCCO)C(O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 115.06, + "xlogp": 1.88, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC(OCC(=CC=CC(=O)O)n1ccnn1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13N3O5", + "mw": 267.24, + "polararea": 114.54, + "xlogp": 0.25, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 93.06, + "xlogp": 0.36, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCCC(=O)N(CC(=O)O)CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 115.14, + "xlogp": -0.85, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.CN(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 77.84, + "xlogp": 0.32, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "COCCC(CC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 93.06, + "xlogp": 0.36, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(CC(=O)O)N1CCN(CC(=O)O)CCC1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18N2O5", + "mw": 258.27, + "polararea": 98.15, + "xlogp": -0.53, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CC(COC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O6", + "mw": 166.13, + "polararea": 115.33, + "xlogp": -0.42, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(C)NCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.16, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCCC(NC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO4", + "mw": 175.18, + "polararea": 86.63, + "xlogp": -0.09, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC1CCC(CCC(=O)O)(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CC(=CCCC=O)N(COC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO6", + "mw": 245.23, + "polararea": 104.14, + "xlogp": 0.91, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCC(CC)(CCC(=O)O)NCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 95.86, + "xlogp": 1.88, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CC(OCCOC(CCC(=O)O)COCCN1CC=CC1=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H25NO8", + "mw": 359.38, + "polararea": 122.6, + "xlogp": 0.14, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "O=C(O)C(=O)C(C(=O)O)N1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO5", + "mw": 215.2, + "polararea": 94.91, + "xlogp": -0.42, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCCOCCOCCNc1cc(N)cc(C(=O)O)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H26N2O6", + "mw": 354.4, + "polararea": 131.11, + "xlogp": 2.3, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "NC(=O)CN1CCN(C(CC(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17N3O5", + "mw": 259.26, + "polararea": 124.17, + "xlogp": -1.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 109.6, + "xlogp": 1.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "O=C(O)COCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 95.86, + "xlogp": -0.69, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "NC(CNCCC(=O)O)C(=O)NCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N3O5", + "mw": 261.28, + "polararea": 141.75, + "xlogp": -1.64, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(COCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O8", + "mw": 318.32, + "polararea": 111.52, + "xlogp": -0.14, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "C=C(C)C(C)=NCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO4", + "mw": 227.26, + "polararea": 86.96, + "xlogp": 1.59, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCCCCN(CC(=O)O)C(C)=CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO4", + "mw": 243.3, + "polararea": 77.84, + "xlogp": 1.94, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCOOC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O7", + "mw": 194.14, + "polararea": 102.29, + "xlogp": -0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCC(CCCCCCCCCNCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 86.63, + "xlogp": 3.28, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 15 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O7", + "mw": 250.25, + "polararea": 102.29, + "xlogp": -0.01, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCNC(=O)CCCCC#CCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22N2O5", + "mw": 298.34, + "polararea": 106.94, + "xlogp": 0.16, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010601_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010601_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..9e47796c72e3e730bd66993d6c94b1bec36b6247 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010601_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.O=CO.O=CO.OCOO,172.13,-0.54,124.29,4,1 +1,1,CCN(CC)C(CC(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CCNC1CC(C)C(C(=O)O)CN1C(=O)C(O)CC(=O)O,302.33,-0.67,127.17,4,6 +4,1,CCC(CC)(CC(=O)O)C(C)C(=O)O,202.25,1.99,74.6,2,6 +5,1,CCC(C(=O)O)C(C)C(=O)O,160.17,0.82,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCC(CC(=O)O)N(CCO)CCCCC(=O)O,261.32,0.79,98.07,3,11 +8,1,CCCc1nn(C(COCCOCC(=O)O)C(=O)O)cc1C,314.34,0.89,110.88,2,11 +9,1,CC(=O)C(O)C(NCC(=O)O)C(=O)O,205.17,-1.94,123.93,4,6 +10,1,CCC(NCCCCC(=O)O)C(=O)O,203.24,0.69,86.63,3,8 +11,1,CC(N)(CC(=O)O)C(C)(OCCOCCCC=O)C(=O)O,305.33,0.03,136.15,3,12 +12,1,CN1CCN(CCCCCC=O)C(CC(C(=O)O)C(=O)O)C1,314.38,0.54,98.15,2,10 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCOCC(CC)(CC(=O)O)C(=O)O,204.22,0.98,83.83,2,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.CCC(=NC(=O)O)C(=O)O,161.16,1.24,86.96,2,2 +18,1,CC(C)(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,C.CC(OC(=O)O)C(=O)O,150.13,0.79,83.83,2,2 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,COCCOC(N)C(C(=O)O)C(=O)O,207.18,-1.28,119.08,3,7 +27,1,O=C(O)C(C(=O)O)C1CCCCCCC1,214.26,2.13,74.6,2,3 +28,1,CC(C(=O)O)C(C)C(=O)O,146.14,0.43,74.6,2,3 +29,1,CC(=O)NC(C(=O)O)C(CCO)C(=O)O,219.19,-1.34,123.93,4,6 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CC(C)CCCC(CCC(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +32,1,CC(C(=O)O)=C(O)C(=O)O,146.1,-0.01,94.83,3,2 +33,1,CCN(C(C)=O)C(C)(CCC(=O)O)C(=O)O,231.25,0.56,94.91,2,6 +34,1,CCC(C#CCO)(CCCC(=O)O)C(=O)O,228.24,0.72,94.83,3,6 +35,1,CC(C=O)=CC(=CC(=O)O)OC(=O)O,200.15,0.79,100.9,2,4 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(C)(CNCCN1CCCCC(OCC(=O)O)C1)CC(=O)O,330.43,1.03,99.1,3,10 +39,1,CCOCCCCC(COCCOCCCC(=O)O)=C(N)C(=O)O,347.41,1.39,128.31,3,16 +40,0,O=NCCC1CN1C(=O)CCC(CCNC(=O)O)C(=O)O,301.3,0.49,136.14,3,10 +41,1,CC(CC(=O)O)(OC(=O)CN)C(=O)O,205.17,-1.19,126.92,3,5 +42,1,CCCCC(CC)(C(=O)O)C(=O)O,188.22,1.74,74.6,2,6 +43,1,CCCC(NCN(CCN)C(C)C(=O)O)C(=O)O,261.32,-0.48,115.89,4,10 +44,1,NC(C(=O)O)C(CF)OCC(O)C(=O)O,225.17,-1.8,130.08,4,7 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O=C(O)O.O=CO,152.15,1.34,94.83,3,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,CC(C)CNCCCCC(CC(=O)O)C(=O)O,245.32,1.58,86.63,3,10 +49,1,CCC(CC(C)C)(C(=O)O)C(=O)CC(=O)O,230.26,1.56,91.67,2,7 +50,0,,0.0,0.0,0.0,0,0 +51,1,CCC(CC(=O)O)C(C=O)CCC(=O)O,216.23,1.17,91.67,2,8 +52,1,CC(C)c1ccc(C(C)C(=O)O)c(CO)c1C(=O)O,266.29,2.19,94.83,3,5 +53,0,C.CO.O=C(O)O.O=CO,156.13,0.17,115.06,4,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CC(C)(CC(=O)O)OCCCCCC(O)C(=O)O,262.3,1.26,104.06,3,10 +57,0,O=C(O)CC1=C(C(=O)O)C1,142.11,0.25,74.6,2,3 +58,1,COCC(C)OCCOC(C(=O)O)C(=O)O,236.22,-0.41,102.29,2,9 +59,1,CCC(CCC(=O)O)(C(=O)O)C1CCCCN1,243.3,1.47,86.63,3,6 +60,0,,0.0,0.0,0.0,0,0 +61,0,CC(=O)O.O=C(O)CC(=O)O,164.11,-0.36,111.9,3,2 +62,1,O=C(O)CCOC(C(=O)O)C1=CCCOC1,230.22,0.28,93.06,2,6 +63,1,CCC(CC(=O)O)C(C)(CC)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(C)C=C(CC(=O)O)C(=O)O,172.18,1.13,74.6,2,4 +65,1,C=C1OC(C(=O)O)C(CC(=O)O)=C1OCCOCCOCCOCC,360.36,0.8,120.75,2,14 +66,1,CCC(C(=O)O)C(CCCCCO)C(O)CCCC(=O)O,304.38,1.88,115.06,4,13 +67,1,CC(OCC(=CC=CC(=O)O)n1ccnn1)C(=O)O,267.24,0.25,114.54,2,7 +68,1,O=C(O)CCOCCCCOCC(=O)O,220.22,0.36,93.06,2,10 +69,1,CCCC(=O)N(CC(=O)O)CC(O)C(=O)O,233.22,-0.85,115.14,3,7 +70,0,C.CN(CC(=O)O)C(=O)O,149.15,0.32,77.84,2,2 +71,1,COCCC(CC(=O)O)OCCC(=O)O,220.22,0.36,93.06,2,9 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(CC(=O)O)N1CCN(CC(=O)O)CCC1=O,258.27,-0.53,98.15,2,5 +74,0,CC(COC(=O)O)C(=O)O.O,166.13,-0.42,115.33,2,3 +75,1,CCC(C)NCC(C(=O)O)C(=O)O,189.21,0.16,86.63,3,6 +76,1,CCCC(NC)(C(=O)O)C(=O)O,175.18,-0.09,86.63,3,5 +77,1,CC1CCC(CCC(=O)O)(CC(=O)O)CC1,228.29,2.52,74.6,2,5 +78,1,CC(=CCCC=O)N(COC(=O)O)CC(=O)O,245.23,0.91,104.14,2,8 +79,1,CCOCC(CC)(CCC(=O)O)NCCCCC(=O)O,289.37,1.88,95.86,3,13 +80,1,CC(OCCOC(CCC(=O)O)COCCN1CC=CC1=O)C(=O)O,359.38,0.14,122.6,2,14 +81,1,O=C(O)C(=O)C(C(=O)O)N1CCCCC1,215.2,-0.42,94.91,2,4 +82,1,CCCCCOCCOCCNc1cc(N)cc(C(=O)O)c1C(=O)O,354.4,2.3,131.11,4,13 +83,1,NC(=O)CN1CCN(C(CC(=O)O)C(=O)O)CC1,259.26,-1.98,124.17,3,6 +84,0,C=CC.CC(=O)O.N.O=CO,165.19,1.15,109.6,3,0 +85,0,O=C(O)COCNC(=O)O,149.1,-0.69,95.86,3,4 +86,1,NC(CNCCC(=O)O)C(=O)NCCCC(=O)O,261.28,-1.64,141.75,5,10 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(COCCOCC(=O)O)COC(COC)C(=O)O,318.32,-0.14,111.52,2,14 +90,1,C=C(C)C(C)=NCCCC(C(=O)O)C(=O)O,227.26,1.59,86.96,2,7 +91,0,C.CCN.O=CO.O=CO,153.18,0.0,100.62,3,0 +92,1,CCCCCCN(CC(=O)O)C(C)=CC(=O)O,243.3,1.94,77.84,2,9 +93,1,COCOOC(CC(=O)O)C(=O)O,194.14,-0.53,102.29,2,7 +94,1,CCC(CCCCCCCCCNCCC(=O)O)C(=O)O,301.43,3.28,86.63,3,15 +95,1,O=C(O)CCCOCCOCCOCC(=O)O,250.25,-0.01,102.29,2,12 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CCNC(=O)CCCCC#CCN(CC(=O)O)CC(=O)O,298.34,0.16,106.94,3,10 +98,1,CCC(CCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010751_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010751_final.json new file mode 100644 index 0000000000000000000000000000000000000000..bb428282237cc5aa60d195c12fd843f83a7a9ae1 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010751_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "CC(=O)O.N=COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO5", + "mw": 163.13, + "polararea": 107.68, + "xlogp": -0.21, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "O=C(O)CC1(C(=O)O)CCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 86.63, + "xlogp": -0.08, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "COCC(=O)NC(CCCCC(COC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.11, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(O)(CCC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCNCCN(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 89.87, + "xlogp": -0.34, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCC(CCC(C(=O)O)C(C)N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 100.62, + "xlogp": 2.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "O=C(O)CCCCCCCCNNNC(=O)CCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N4O5", + "mw": 318.37, + "polararea": 139.79, + "xlogp": 0.58, + "heavycnt": 22, + "hbonddonor": 6, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "NC(C(=O)O)C1(CC(=O)O)CCOC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO5", + "mw": 203.19, + "polararea": 109.85, + "xlogp": -0.72, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "C=CC=C(C=C(NC(C)=O)C(N)=CC(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H16N2O6", + "mw": 296.28, + "polararea": 149.95, + "xlogp": -0.51, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(CC1(CC(=O)O)CCNCC1)C(CO)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O5", + "mw": 316.4, + "polararea": 118.89, + "xlogp": 0.28, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CCOC(COONC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO7", + "mw": 209.15, + "polararea": 114.32, + "xlogp": -0.39, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.96, + "xlogp": 1.24, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "C=C(C)C(C(=O)O)=C(C)C(C)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O5", + "mw": 214.22, + "polararea": 83.83, + "xlogp": 2.05, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 117.69, + "xlogp": -1.35, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC(C(=O)O)N(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": 0.07, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "O=C(O)CCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.7, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "NCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.67, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "C=C(C)N(CC)C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 1.02, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "C#CC(CC(C)CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O4", + "mw": 212.24, + "polararea": 74.6, + "xlogp": 1.46, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(C)(N=C(N)CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 122.21, + "xlogp": -0.3, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCC(C#CC(CC)(CC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "O=C(O)C1=C(O)CNC(=O)C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H7NO6", + "mw": 201.13, + "polararea": 123.93, + "xlogp": -1.29, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(=O)NCCOC(CCC(CC(C)O)OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO8", + "mw": 335.35, + "polararea": 142.39, + "xlogp": -0.39, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCCCCN1CCN(CCCCC(=O)O)C(N)C1C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33N3O4", + "mw": 343.47, + "polararea": 107.1, + "xlogp": 1.42, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CC(CNC(=O)O)C1COCCN[N+]1([O-])CC(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N4O6", + "mw": 306.32, + "polararea": 156.97, + "xlogp": -1.48, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(N)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO5", + "mw": 203.19, + "polararea": 117.69, + "xlogp": -0.53, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(CC)C(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCC(CN)C(C)C(C(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 100.62, + "xlogp": 1.81, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC(=O)O.CCNCCNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O5", + "mw": 220.22, + "polararea": 115.73, + "xlogp": -1.11, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N=O.O=C(O)C=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 115.52, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCCCCNC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 1.0, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)CC(C(N)=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 117.69, + "xlogp": 0.31, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "O=CCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.31, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCC(C(CCCN)CC(=O)O)C(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.35, + "polararea": 120.85, + "xlogp": 0.93, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CC.O=C(O)COC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 83.83, + "xlogp": 0.79, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(CCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O5", + "mw": 260.33, + "polararea": 94.83, + "xlogp": 2.28, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "O=C(O)C(=O)NCC(CC1CCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCCCCCC(CC(=O)O)CC(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.85, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC=CCC(C(=O)O)C(OCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 104.06, + "xlogp": 0.12, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCC(CC(=O)O)CC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "C=CC(=CC(=O)O)C(S)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O4S", + "mw": 188.2, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCCOCCCCCN(CCCC(=O)O)CC1(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33NO6", + "mw": 359.46, + "polararea": 96.3, + "xlogp": 2.24, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCCCCCNCC(=CC(=O)O)NCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O4", + "mw": 300.4, + "polararea": 98.66, + "xlogp": 1.97, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCCC(CCC(=O)O)C(CCC(N)=CN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O4", + "mw": 272.35, + "polararea": 126.64, + "xlogp": 1.51, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CNCCC(CC(=O)O)C(C)(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 106.86, + "xlogp": -0.48, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "CCCNN(C(=O)O)C(=O)CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O6", + "mw": 234.21, + "polararea": 127.17, + "xlogp": -0.76, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O4", + "mw": 154.21, + "polararea": 74.6, + "xlogp": 1.7, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCOC(CCC(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.37, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(C)=[SH]CCCN(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4S", + "mw": 277.39, + "polararea": 77.84, + "xlogp": 1.31, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CN(COC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO6", + "mw": 167.12, + "polararea": 118.57, + "xlogp": -0.58, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CNCCN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 89.87, + "xlogp": -1.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCC(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 94.83, + "xlogp": -0.07, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCOCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CC(COc1ccc(OC(=O)O)cc1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H12O6", + "mw": 240.21, + "polararea": 93.06, + "xlogp": 1.84, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCCCCOCCC(C(=O)O)C(CC)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O6", + "mw": 290.36, + "polararea": 93.06, + "xlogp": 2.16, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "O=C(O)C1COCCOCCCOCCOC(C(=O)O)COCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O10", + "mw": 366.36, + "polararea": 129.98, + "xlogp": -0.6, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 2 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "COCCCC(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.16, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCC(NCC(=O)O)C1(CC(=O)O)CCCCN(CCO)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 110.1, + "xlogp": 1.55, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCNC(CC(=O)O)C(CC)NCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O4", + "mw": 260.33, + "polararea": 98.66, + "xlogp": 0.67, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "O=C(O)COCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 95.86, + "xlogp": -0.69, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "NC(C(=O)O)C(COCCOCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO7", + "mw": 265.26, + "polararea": 139.31, + "xlogp": -1.49, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCC(=CCC(=O)O)CCOCC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO6", + "mw": 315.37, + "polararea": 112.93, + "xlogp": 1.58, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CC(OCCOC(COCCC)C(=O)O)OC(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO8", + "mw": 319.31, + "polararea": 137.54, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCNCCCC(CCN)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O4", + "mw": 232.28, + "polararea": 112.65, + "xlogp": -0.12, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CN.CN(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 103.86, + "xlogp": -0.15, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(C)C(=CCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO6", + "mw": 245.23, + "polararea": 112.93, + "xlogp": -0.38, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "CC(C)C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.18, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CC(OC(COCCN)C(N)C(=O)O)C1(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 145.1, + "xlogp": -0.6, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCC(CC(=O)O)(OC(CN)CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 130.08, + "xlogp": -0.58, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 94.83, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCCCCC(O)CN(CCC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.36, + "polararea": 115.14, + "xlogp": 0.75, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CCNC(=NC(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O4", + "mw": 202.21, + "polararea": 98.99, + "xlogp": 0.78, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CC(CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.03, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010751_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010751_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..723664b7646263acdb5506ec24f8e684f3ee9728 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010751_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,CC(=O)O.N=COCC(=O)O,163.13,-0.21,107.68,3,3 +1,1,O=C(O)CC1(C(=O)O)CCNCC1,187.19,-0.08,86.63,3,3 +2,0,CCC(=O)O.O=CC(=O)O,148.11,-0.25,91.67,2,2 +3,1,COCC(=O)NC(CCCCC(COC)C(=O)O)C(=O)O,305.33,0.11,122.16,3,12 +4,1,CCC(O)(CCC(=O)O)C(C)C(=O)O,204.22,0.71,94.83,3,6 +5,1,CCC(C(=O)O)C(C)C(=O)O,160.17,0.82,74.6,2,4 +6,0,CCNCCN(CC(=O)O)C(=O)O,190.2,-0.34,89.87,3,6 +7,1,CCCCCC(CCC(C(=O)O)C(C)N)C(=O)O,259.35,2.1,100.62,3,10 +8,0,O=C(O)CCCCCCCCNNNC(=O)CCNC(=O)O,318.37,0.58,139.79,6,14 +9,1,NC(C(=O)O)C1(CC(=O)O)CCOC1,203.19,-0.72,109.85,3,4 +10,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +11,1,C=CC=C(C=C(NC(C)=O)C(N)=CC(O)C(=O)O)C(=O)O,296.28,-0.51,149.95,5,7 +12,1,CCC(CC1(CC(=O)O)CCNCC1)C(CO)NCC(=O)O,316.4,0.28,118.89,5,10 +13,0,,0.0,0.0,0.0,0,0 +14,0,CCOC(COONC(=O)O)C(=O)O,209.15,-0.39,114.32,3,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.CCC(=NC(=O)O)C(=O)O,161.16,1.24,86.96,2,2 +18,1,CC(C)(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,C=C(C)C(C(=O)O)=C(C)C(C)OC(=O)O,214.22,2.05,83.83,2,4 +21,0,CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.69,3,0 +22,0,CC(C(=O)O)N(C)C(=O)O,147.13,0.07,77.84,2,2 +23,1,O=C(O)CCC(O)C(=O)O,148.11,-0.7,94.83,3,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +26,1,NCCCCCCC(C(=O)O)C(=O)O,203.24,0.68,100.62,3,8 +27,1,O=C(O)CCCCCCCCCC(=O)O,216.28,2.67,74.6,2,10 +28,0,C.NC(CC(=O)O)C(=O)O,149.15,-0.49,100.62,3,3 +29,1,C=C(C)N(CC)C(C(=O)O)C(C)C(=O)O,215.25,1.02,77.84,2,6 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,C#CC(CC(C)CC)C(C(=O)O)C(=O)O,212.24,1.46,74.6,2,6 +32,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +33,1,CC(C)(N=C(N)CCOCC(=O)O)C(=O)O,232.24,-0.3,122.21,3,7 +34,1,CCC(C#CC(CC)(CC)C(=O)O)C(=O)O,226.27,1.99,74.6,2,5 +35,1,O=C(O)C1=C(O)CNC(=O)C1C(=O)O,201.13,-1.29,123.93,4,2 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(=O)NCCOC(CCC(CC(C)O)OCC(=O)O)C(=O)O,335.35,-0.39,142.39,4,13 +39,1,CCCCCN1CCN(CCCCC(=O)O)C(N)C1C(C)C(=O)O,343.47,1.42,107.1,3,11 +40,0,CC(CNC(=O)O)C1COCCN[N+]1([O-])CC(N)C(=O)O,306.32,-1.48,156.97,5,6 +41,1,CC(C(=O)O)C(=O)C(N)CCC(=O)O,203.19,-0.53,117.69,3,6 +42,1,CCC(CC)C(C)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CCCC(CN)C(C)C(C(=O)O)C(C)CC(=O)O,259.35,1.81,100.62,3,9 +44,0,CC(=O)O.CCNCCNC(=O)C(=O)O,220.22,-1.11,115.73,4,4 +45,0,C.CCCC(C(=O)O)C(=O)O,162.18,1.21,74.6,2,4 +46,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +47,0,N=O.O=C(O)C=CC(=O)O,147.09,0.04,115.52,3,2 +48,1,O=C(O)CCCCCCCNC(=O)CC(=O)O,245.27,1.0,103.7,3,10 +49,1,CCC(C(=O)O)C(C)CC(C(N)=O)C(=O)O,231.25,0.31,117.69,3,7 +50,0,,0.0,0.0,0.0,0,0 +51,1,O=CCCC(CCC(=O)O)CCC(=O)O,216.23,1.31,91.67,2,9 +52,1,CCCC(C(CCCN)CC(=O)O)C(CO)C(=O)O,275.35,0.93,120.85,4,11 +53,0,CC.O=C(O)COC(=O)O,150.13,0.79,83.83,2,2 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,O=C(O)CCCCCCCCC(CCO)C(=O)O,260.33,2.28,94.83,3,12 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,1,O=C(O)C(=O)NCC(CC1CCC1)C(=O)O,229.23,0.08,103.7,3,5 +59,1,CCCCCCC(CC(=O)O)CC(N)C(=O)O,245.32,1.85,100.62,3,10 +60,0,,0.0,0.0,0.0,0,0 +61,1,CC(O)CC(C(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +62,1,CC=CCC(C(=O)O)C(OCCO)C(=O)O,232.23,0.12,104.06,3,8 +63,1,CCCC(CC(=O)O)CC(C)C(=O)O,202.25,1.99,74.6,2,7 +64,1,C=CC(=CC(=O)O)C(S)C(=O)O,188.2,0.57,74.6,3,4 +65,1,CCOCCOCCCCCN(CCCC(=O)O)CC1(C(=O)O)CC1,359.46,2.24,96.3,2,17 +66,1,CCCCCCNCC(=CC(=O)O)NCCCCC(=O)O,300.4,1.97,98.66,4,14 +67,1,CCCC(CCC(=O)O)C(CCC(N)=CN)C(=O)O,272.35,1.51,126.64,4,10 +68,1,CNCCC(CC(=O)O)C(C)(O)C(=O)O,219.24,-0.48,106.86,4,7 +69,0,CCCNN(C(=O)O)C(=O)CC(O)C(=O)O,234.21,-0.76,127.17,4,6 +70,0,C.C.CC.O=CO.O=CO,154.21,1.7,74.6,2,0 +71,1,CCOC(CCC(=O)O)C(CC)C(=O)O,218.25,1.37,83.83,2,8 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(C)=[SH]CCCN(CCCC(=O)O)CC(=O)O,277.39,1.31,77.84,3,10 +74,0,CN(COC(=O)O)C(=O)O.O,167.12,-0.58,118.57,2,2 +75,1,CNCCN(C)C(C(=O)O)C(=O)O,190.2,-1.32,89.87,3,6 +76,1,CCC(O)C(CC(=O)O)C(=O)O,176.17,-0.07,94.83,3,5 +77,1,CCCCCOCCC(CC(=O)O)C(=O)O,232.28,1.76,83.83,2,10 +78,1,CC(COc1ccc(OC(=O)O)cc1)C(=O)O,240.21,1.84,93.06,2,5 +79,1,CCCCCOCCC(C(=O)O)C(CC)OCC(=O)O,290.36,2.16,93.06,2,13 +80,0,O=C(O)C1COCCOCCCOCCOC(C(=O)O)COCCO1,366.36,-0.6,129.98,2,2 +81,1,COCCCC(CC(=O)O)C(=O)C(=O)O,218.2,0.16,100.9,2,8 +82,1,CCCCC(NCC(=O)O)C1(CC(=O)O)CCCCN(CCO)CC1,358.48,1.55,110.1,4,11 +83,1,CCCNC(CC(=O)O)C(CC)NCCC(=O)O,260.33,0.67,98.66,4,11 +84,0,C.NCC(CC(=O)O)C(=O)O,163.17,-0.24,100.62,3,4 +85,0,O=C(O)COCNC(=O)O,149.1,-0.69,95.86,3,4 +86,1,NC(C(=O)O)C(COCCOCCO)CC(=O)O,265.26,-1.49,139.31,4,11 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,CCCCCC(=CCC(=O)O)CCOCC(=O)NCC(=O)O,315.37,1.58,112.93,3,13 +89,1,C#CC(OCCOC(COCCC)C(=O)O)OC(N)C(=O)O,319.31,-0.76,137.54,3,13 +90,1,CCNCCCC(CCN)(C(=O)O)C(=O)O,232.28,-0.12,112.65,4,9 +91,0,CN.CN(C(=O)O)C(=O)O,150.13,-0.15,103.86,3,0 +92,1,COC(C)C(=CCC(=O)NCC(=O)O)C(=O)O,245.23,-0.38,112.93,3,7 +93,1,CC(C)C(O)C(CC(=O)O)C(=O)O,190.19,0.18,94.83,3,5 +94,1,CC(OC(COCCN)C(N)C(=O)O)C1(C(=O)O)CCC1,304.34,-0.6,145.1,4,10 +95,1,CCCC(CC(=O)O)(OC(CN)CO)C(=O)O,249.26,-0.58,130.08,4,9 +96,0,C.CCO.O=CO.O=CO,154.16,0.04,94.83,3,0 +97,1,CCCCCC(O)CN(CCC(=O)O)C(CC=O)C(=O)O,303.36,0.75,115.14,3,13 +98,0,CCNC(=NC(=O)O)C(CC)C(=O)O,202.21,0.78,98.99,3,4 +99,0,CC(CNC(=O)O)C(=O)O,147.13,-0.03,86.63,3,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010936_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010936_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d2305c8b5abb67f5aee81e34a17d25429d45a45a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010936_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 131.39, + "xlogp": 0.51, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=CNCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O8", + "mw": 366.41, + "polararea": 135.58, + "xlogp": 0.47, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 106.94, + "xlogp": 2.1, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.51, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O4", + "mw": 184.28, + "polararea": 74.6, + "xlogp": 2.73, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "COC(=CC(=O)O)OCCNCCC=O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O7", + "mw": 278.26, + "polararea": 148.18, + "xlogp": -0.62, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCCNC(=O)CNCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCNC(=O)O.O=CO.c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO5", + "mw": 243.26, + "polararea": 95.86, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 106.1, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 113.09, + "xlogp": 0.79, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3O4", + "mw": 259.31, + "polararea": 105.31, + "xlogp": 1.57, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)C(CN1CCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "O=C(O)CC(Cc1c[nH]nn1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9N3O4", + "mw": 199.17, + "polararea": 116.17, + "xlogp": -0.48, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(OC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O7", + "mw": 360.41, + "polararea": 117.56, + "xlogp": 0.76, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 93.06, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25N3O7", + "mw": 359.38, + "polararea": 143.0, + "xlogp": -0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(C)C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC1(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 130.08, + "xlogp": 0.45, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCNCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CCOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O7", + "mw": 334.41, + "polararea": 102.29, + "xlogp": 2.32, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26O9", + "mw": 362.38, + "polararea": 120.75, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCOCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO5", + "mw": 237.3, + "polararea": 109.85, + "xlogp": 0.94, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O7", + "mw": 318.37, + "polararea": 110.13, + "xlogp": 2.57, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 109.85, + "xlogp": 1.6, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 100.62, + "xlogp": 2.1, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 106.1, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CCCNC=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO9", + "mw": 341.36, + "polararea": 155.75, + "xlogp": -0.21, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 16 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H32O7", + "mw": 312.4, + "polararea": 124.29, + "xlogp": 1.61, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CNC(=O)N(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8N2O6", + "mw": 204.14, + "polararea": 124.01, + "xlogp": -1.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCOCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 100.9, + "xlogp": 1.33, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "O=C(O)CC1CCCCCCNCCCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO4", + "mw": 299.41, + "polararea": 86.63, + "xlogp": 2.89, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(C)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O4", + "mw": 297.36, + "polararea": 115.31, + "xlogp": 2.04, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO4", + "mw": 263.29, + "polararea": 100.62, + "xlogp": 2.17, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H13NO5S", + "mw": 247.27, + "polararea": 103.7, + "xlogp": -0.96, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)N(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9NO5S", + "mw": 219.22, + "polararea": 94.91, + "xlogp": -0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO5", + "mw": 211.26, + "polararea": 120.85, + "xlogp": -0.0, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010936_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010936_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..3b2ed3b9a21c6925d2ea22ddf94f1d1e1519b29e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_010936_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC,363.41,0.51,131.39,3,15 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,O=CNCCCCC(CC(=O)O)C(=O)O,217.22,0.08,103.7,3,9 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,1,CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O,366.41,0.47,135.58,4,18 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1,356.46,2.1,106.94,3,11 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,1,CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O,245.27,0.51,103.7,3,9 +13,0,C.C.CC.CC.O=CO.O=CO,184.28,2.73,74.6,2,0 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,COC(=CC(=O)O)OCCNCCC=O.NC(=O)O,278.26,-0.62,148.18,4,9 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CCCNC(=O)CNCC(CCC(=O)O)C(=O)O,260.29,-0.33,115.73,4,10 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCNC(=O)O.O=CO.c1ccccc1,243.26,1.29,95.86,3,3 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,CCCCC(=O)O.O.O=CO,166.17,0.14,106.1,2,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCOC(=O)O)C(=O)O,234.25,0.79,113.09,3,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1,259.31,1.57,105.31,2,3 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,O=C(O)C(CN1CCCC1)C(=O)O,187.19,-0.13,77.84,2,4 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,1,O=C(O)CC(Cc1c[nH]nn1)C(=O)O,199.17,-0.48,116.17,3,5 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(OC(=O)O)C(CC=O)C(=O)O,190.15,0.36,100.9,2,5 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1,360.41,0.76,117.56,3,11 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,1,O=C(O)CCCCOCCOCCC(=O)O,234.25,0.75,93.06,2,11 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1,359.38,-0.35,143.0,4,16 +44,1,CN(C)C(CCC(=O)O)CC(=O)O,189.21,0.26,77.84,2,6 +45,1,CC1(C(C(=O)O)C(=O)O)CC1,158.15,0.57,74.6,2,3 +46,1,CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O,291.34,0.45,130.08,4,12 +47,1,CCC(CCCCCCNCC(=O)O)CC(=O)O,259.35,2.11,86.63,3,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CCOCC(=O)O.O=CO,166.17,0.44,83.83,2,3 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,1,CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O,334.41,2.32,102.29,2,16 +57,1,C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O,362.38,0.7,120.75,2,17 +58,0,CC(=O)O.CCCC(=O)O.CCOCCN,237.3,0.94,109.85,3,5 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,1,CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O,318.37,2.57,110.13,2,14 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)CCC(=O)O,273.33,1.6,109.85,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1,271.36,2.1,100.62,3,6 +67,0,C.C.CC.O.O=CO.O=CO,172.22,0.88,106.1,2,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +72,1,CC(CC(=O)O)C(CCCNC=O)CCC(=O)O,259.3,1.1,103.7,3,11 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,0,CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N,341.36,-0.21,155.75,3,16 +75,1,O=C(O)CCCCCCCCC(=O)NCC(=O)O,259.3,1.39,103.7,3,11 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO,312.4,1.61,124.29,4,8 +81,1,CNC(=O)N(CC(=O)O)C(=O)C(=O)O,204.14,-1.68,124.01,3,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCOCC(=O)O)CC(=O)O,260.29,1.33,100.9,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,0,O=C(O)CC1CCCCCCNCCCCCC1C(=O)O,299.41,2.89,86.63,3,3 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(C)CC(CCC(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +91,0,CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1,297.36,2.04,115.31,4,10 +92,1,CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N,263.29,2.17,100.62,3,5 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21,247.27,-0.96,103.7,4,4 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)N(CS)C(=O)C(=O)O,219.22,-0.22,94.91,3,3 +98,0,C.CN.O=C(O)CCC(=O)O,165.19,0.15,100.62,3,3 +99,0,C.CC(O)C(C)CN.O=CO.O=CO,211.26,-0.0,120.85,4,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011127_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011127_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d2305c8b5abb67f5aee81e34a17d25429d45a45a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011127_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 131.39, + "xlogp": 0.51, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=CNCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O8", + "mw": 366.41, + "polararea": 135.58, + "xlogp": 0.47, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 106.94, + "xlogp": 2.1, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.51, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O4", + "mw": 184.28, + "polararea": 74.6, + "xlogp": 2.73, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "COC(=CC(=O)O)OCCNCCC=O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O7", + "mw": 278.26, + "polararea": 148.18, + "xlogp": -0.62, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCCNC(=O)CNCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCNC(=O)O.O=CO.c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO5", + "mw": 243.26, + "polararea": 95.86, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 106.1, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 113.09, + "xlogp": 0.79, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3O4", + "mw": 259.31, + "polararea": 105.31, + "xlogp": 1.57, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)C(CN1CCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "O=C(O)CC(Cc1c[nH]nn1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9N3O4", + "mw": 199.17, + "polararea": 116.17, + "xlogp": -0.48, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(OC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O7", + "mw": 360.41, + "polararea": 117.56, + "xlogp": 0.76, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 93.06, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25N3O7", + "mw": 359.38, + "polararea": 143.0, + "xlogp": -0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(C)C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC1(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 130.08, + "xlogp": 0.45, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCNCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CCOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O7", + "mw": 334.41, + "polararea": 102.29, + "xlogp": 2.32, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26O9", + "mw": 362.38, + "polararea": 120.75, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCOCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO5", + "mw": 237.3, + "polararea": 109.85, + "xlogp": 0.94, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O7", + "mw": 318.37, + "polararea": 110.13, + "xlogp": 2.57, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 109.85, + "xlogp": 1.6, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 100.62, + "xlogp": 2.1, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 106.1, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CCCNC=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO9", + "mw": 341.36, + "polararea": 155.75, + "xlogp": -0.21, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 16 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H32O7", + "mw": 312.4, + "polararea": 124.29, + "xlogp": 1.61, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CNC(=O)N(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8N2O6", + "mw": 204.14, + "polararea": 124.01, + "xlogp": -1.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCOCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 100.9, + "xlogp": 1.33, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "O=C(O)CC1CCCCCCNCCCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO4", + "mw": 299.41, + "polararea": 86.63, + "xlogp": 2.89, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(C)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O4", + "mw": 297.36, + "polararea": 115.31, + "xlogp": 2.04, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO4", + "mw": 263.29, + "polararea": 100.62, + "xlogp": 2.17, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H13NO5S", + "mw": 247.27, + "polararea": 103.7, + "xlogp": -0.96, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)N(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9NO5S", + "mw": 219.22, + "polararea": 94.91, + "xlogp": -0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO5", + "mw": 211.26, + "polararea": 120.85, + "xlogp": -0.0, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011127_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011127_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..3b2ed3b9a21c6925d2ea22ddf94f1d1e1519b29e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011127_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC,363.41,0.51,131.39,3,15 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,O=CNCCCCC(CC(=O)O)C(=O)O,217.22,0.08,103.7,3,9 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,1,CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O,366.41,0.47,135.58,4,18 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1,356.46,2.1,106.94,3,11 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,1,CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O,245.27,0.51,103.7,3,9 +13,0,C.C.CC.CC.O=CO.O=CO,184.28,2.73,74.6,2,0 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,COC(=CC(=O)O)OCCNCCC=O.NC(=O)O,278.26,-0.62,148.18,4,9 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CCCNC(=O)CNCC(CCC(=O)O)C(=O)O,260.29,-0.33,115.73,4,10 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCNC(=O)O.O=CO.c1ccccc1,243.26,1.29,95.86,3,3 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,CCCCC(=O)O.O.O=CO,166.17,0.14,106.1,2,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCOC(=O)O)C(=O)O,234.25,0.79,113.09,3,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1,259.31,1.57,105.31,2,3 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,O=C(O)C(CN1CCCC1)C(=O)O,187.19,-0.13,77.84,2,4 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,1,O=C(O)CC(Cc1c[nH]nn1)C(=O)O,199.17,-0.48,116.17,3,5 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(OC(=O)O)C(CC=O)C(=O)O,190.15,0.36,100.9,2,5 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1,360.41,0.76,117.56,3,11 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,1,O=C(O)CCCCOCCOCCC(=O)O,234.25,0.75,93.06,2,11 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1,359.38,-0.35,143.0,4,16 +44,1,CN(C)C(CCC(=O)O)CC(=O)O,189.21,0.26,77.84,2,6 +45,1,CC1(C(C(=O)O)C(=O)O)CC1,158.15,0.57,74.6,2,3 +46,1,CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O,291.34,0.45,130.08,4,12 +47,1,CCC(CCCCCCNCC(=O)O)CC(=O)O,259.35,2.11,86.63,3,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CCOCC(=O)O.O=CO,166.17,0.44,83.83,2,3 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,1,CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O,334.41,2.32,102.29,2,16 +57,1,C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O,362.38,0.7,120.75,2,17 +58,0,CC(=O)O.CCCC(=O)O.CCOCCN,237.3,0.94,109.85,3,5 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,1,CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O,318.37,2.57,110.13,2,14 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)CCC(=O)O,273.33,1.6,109.85,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1,271.36,2.1,100.62,3,6 +67,0,C.C.CC.O.O=CO.O=CO,172.22,0.88,106.1,2,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +72,1,CC(CC(=O)O)C(CCCNC=O)CCC(=O)O,259.3,1.1,103.7,3,11 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,0,CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N,341.36,-0.21,155.75,3,16 +75,1,O=C(O)CCCCCCCCC(=O)NCC(=O)O,259.3,1.39,103.7,3,11 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO,312.4,1.61,124.29,4,8 +81,1,CNC(=O)N(CC(=O)O)C(=O)C(=O)O,204.14,-1.68,124.01,3,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCOCC(=O)O)CC(=O)O,260.29,1.33,100.9,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,0,O=C(O)CC1CCCCCCNCCCCCC1C(=O)O,299.41,2.89,86.63,3,3 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(C)CC(CCC(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +91,0,CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1,297.36,2.04,115.31,4,10 +92,1,CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N,263.29,2.17,100.62,3,5 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21,247.27,-0.96,103.7,4,4 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)N(CS)C(=O)C(=O)O,219.22,-0.22,94.91,3,3 +98,0,C.CN.O=C(O)CCC(=O)O,165.19,0.15,100.62,3,3 +99,0,C.CC(O)C(C)CN.O=CO.O=CO,211.26,-0.0,120.85,4,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011312_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011312_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d2305c8b5abb67f5aee81e34a17d25429d45a45a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011312_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 131.39, + "xlogp": 0.51, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=CNCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O8", + "mw": 366.41, + "polararea": 135.58, + "xlogp": 0.47, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 106.94, + "xlogp": 2.1, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.51, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O4", + "mw": 184.28, + "polararea": 74.6, + "xlogp": 2.73, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "COC(=CC(=O)O)OCCNCCC=O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O7", + "mw": 278.26, + "polararea": 148.18, + "xlogp": -0.62, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCCNC(=O)CNCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCNC(=O)O.O=CO.c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO5", + "mw": 243.26, + "polararea": 95.86, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 106.1, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 113.09, + "xlogp": 0.79, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3O4", + "mw": 259.31, + "polararea": 105.31, + "xlogp": 1.57, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)C(CN1CCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "O=C(O)CC(Cc1c[nH]nn1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9N3O4", + "mw": 199.17, + "polararea": 116.17, + "xlogp": -0.48, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(OC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O7", + "mw": 360.41, + "polararea": 117.56, + "xlogp": 0.76, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 93.06, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25N3O7", + "mw": 359.38, + "polararea": 143.0, + "xlogp": -0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(C)C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC1(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 130.08, + "xlogp": 0.45, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCNCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CCOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O7", + "mw": 334.41, + "polararea": 102.29, + "xlogp": 2.32, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26O9", + "mw": 362.38, + "polararea": 120.75, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCOCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO5", + "mw": 237.3, + "polararea": 109.85, + "xlogp": 0.94, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O7", + "mw": 318.37, + "polararea": 110.13, + "xlogp": 2.57, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 109.85, + "xlogp": 1.6, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 100.62, + "xlogp": 2.1, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 106.1, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CCCNC=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO9", + "mw": 341.36, + "polararea": 155.75, + "xlogp": -0.21, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 16 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H32O7", + "mw": 312.4, + "polararea": 124.29, + "xlogp": 1.61, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CNC(=O)N(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8N2O6", + "mw": 204.14, + "polararea": 124.01, + "xlogp": -1.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCOCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 100.9, + "xlogp": 1.33, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "O=C(O)CC1CCCCCCNCCCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO4", + "mw": 299.41, + "polararea": 86.63, + "xlogp": 2.89, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(C)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O4", + "mw": 297.36, + "polararea": 115.31, + "xlogp": 2.04, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO4", + "mw": 263.29, + "polararea": 100.62, + "xlogp": 2.17, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H13NO5S", + "mw": 247.27, + "polararea": 103.7, + "xlogp": -0.96, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)N(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9NO5S", + "mw": 219.22, + "polararea": 94.91, + "xlogp": -0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO5", + "mw": 211.26, + "polararea": 120.85, + "xlogp": -0.0, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011312_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011312_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..3b2ed3b9a21c6925d2ea22ddf94f1d1e1519b29e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011312_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC,363.41,0.51,131.39,3,15 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,O=CNCCCCC(CC(=O)O)C(=O)O,217.22,0.08,103.7,3,9 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,1,CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O,366.41,0.47,135.58,4,18 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1,356.46,2.1,106.94,3,11 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,1,CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O,245.27,0.51,103.7,3,9 +13,0,C.C.CC.CC.O=CO.O=CO,184.28,2.73,74.6,2,0 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,COC(=CC(=O)O)OCCNCCC=O.NC(=O)O,278.26,-0.62,148.18,4,9 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CCCNC(=O)CNCC(CCC(=O)O)C(=O)O,260.29,-0.33,115.73,4,10 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCNC(=O)O.O=CO.c1ccccc1,243.26,1.29,95.86,3,3 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,CCCCC(=O)O.O.O=CO,166.17,0.14,106.1,2,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCOC(=O)O)C(=O)O,234.25,0.79,113.09,3,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1,259.31,1.57,105.31,2,3 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,O=C(O)C(CN1CCCC1)C(=O)O,187.19,-0.13,77.84,2,4 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,1,O=C(O)CC(Cc1c[nH]nn1)C(=O)O,199.17,-0.48,116.17,3,5 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(OC(=O)O)C(CC=O)C(=O)O,190.15,0.36,100.9,2,5 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1,360.41,0.76,117.56,3,11 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,1,O=C(O)CCCCOCCOCCC(=O)O,234.25,0.75,93.06,2,11 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1,359.38,-0.35,143.0,4,16 +44,1,CN(C)C(CCC(=O)O)CC(=O)O,189.21,0.26,77.84,2,6 +45,1,CC1(C(C(=O)O)C(=O)O)CC1,158.15,0.57,74.6,2,3 +46,1,CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O,291.34,0.45,130.08,4,12 +47,1,CCC(CCCCCCNCC(=O)O)CC(=O)O,259.35,2.11,86.63,3,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CCOCC(=O)O.O=CO,166.17,0.44,83.83,2,3 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,1,CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O,334.41,2.32,102.29,2,16 +57,1,C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O,362.38,0.7,120.75,2,17 +58,0,CC(=O)O.CCCC(=O)O.CCOCCN,237.3,0.94,109.85,3,5 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,1,CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O,318.37,2.57,110.13,2,14 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)CCC(=O)O,273.33,1.6,109.85,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1,271.36,2.1,100.62,3,6 +67,0,C.C.CC.O.O=CO.O=CO,172.22,0.88,106.1,2,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +72,1,CC(CC(=O)O)C(CCCNC=O)CCC(=O)O,259.3,1.1,103.7,3,11 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,0,CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N,341.36,-0.21,155.75,3,16 +75,1,O=C(O)CCCCCCCCC(=O)NCC(=O)O,259.3,1.39,103.7,3,11 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO,312.4,1.61,124.29,4,8 +81,1,CNC(=O)N(CC(=O)O)C(=O)C(=O)O,204.14,-1.68,124.01,3,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCOCC(=O)O)CC(=O)O,260.29,1.33,100.9,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,0,O=C(O)CC1CCCCCCNCCCCCC1C(=O)O,299.41,2.89,86.63,3,3 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(C)CC(CCC(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +91,0,CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1,297.36,2.04,115.31,4,10 +92,1,CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N,263.29,2.17,100.62,3,5 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21,247.27,-0.96,103.7,4,4 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)N(CS)C(=O)C(=O)O,219.22,-0.22,94.91,3,3 +98,0,C.CN.O=C(O)CCC(=O)O,165.19,0.15,100.62,3,3 +99,0,C.CC(O)C(C)CN.O=CO.O=CO,211.26,-0.0,120.85,4,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011522_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011522_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d2305c8b5abb67f5aee81e34a17d25429d45a45a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011522_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 131.39, + "xlogp": 0.51, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=CNCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O8", + "mw": 366.41, + "polararea": 135.58, + "xlogp": 0.47, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 106.94, + "xlogp": 2.1, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.51, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O4", + "mw": 184.28, + "polararea": 74.6, + "xlogp": 2.73, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "COC(=CC(=O)O)OCCNCCC=O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O7", + "mw": 278.26, + "polararea": 148.18, + "xlogp": -0.62, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCCNC(=O)CNCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCNC(=O)O.O=CO.c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO5", + "mw": 243.26, + "polararea": 95.86, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 106.1, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 113.09, + "xlogp": 0.79, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3O4", + "mw": 259.31, + "polararea": 105.31, + "xlogp": 1.57, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)C(CN1CCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "O=C(O)CC(Cc1c[nH]nn1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9N3O4", + "mw": 199.17, + "polararea": 116.17, + "xlogp": -0.48, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(OC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O7", + "mw": 360.41, + "polararea": 117.56, + "xlogp": 0.76, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 93.06, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25N3O7", + "mw": 359.38, + "polararea": 143.0, + "xlogp": -0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(C)C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC1(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 130.08, + "xlogp": 0.45, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCNCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CCOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O7", + "mw": 334.41, + "polararea": 102.29, + "xlogp": 2.32, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26O9", + "mw": 362.38, + "polararea": 120.75, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCOCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO5", + "mw": 237.3, + "polararea": 109.85, + "xlogp": 0.94, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O7", + "mw": 318.37, + "polararea": 110.13, + "xlogp": 2.57, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 109.85, + "xlogp": 1.6, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 100.62, + "xlogp": 2.1, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 106.1, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CCCNC=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO9", + "mw": 341.36, + "polararea": 155.75, + "xlogp": -0.21, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 16 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H32O7", + "mw": 312.4, + "polararea": 124.29, + "xlogp": 1.61, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CNC(=O)N(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8N2O6", + "mw": 204.14, + "polararea": 124.01, + "xlogp": -1.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCOCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 100.9, + "xlogp": 1.33, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "O=C(O)CC1CCCCCCNCCCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO4", + "mw": 299.41, + "polararea": 86.63, + "xlogp": 2.89, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(C)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O4", + "mw": 297.36, + "polararea": 115.31, + "xlogp": 2.04, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO4", + "mw": 263.29, + "polararea": 100.62, + "xlogp": 2.17, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H13NO5S", + "mw": 247.27, + "polararea": 103.7, + "xlogp": -0.96, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)N(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9NO5S", + "mw": 219.22, + "polararea": 94.91, + "xlogp": -0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO5", + "mw": 211.26, + "polararea": 120.85, + "xlogp": -0.0, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011522_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011522_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..3b2ed3b9a21c6925d2ea22ddf94f1d1e1519b29e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011522_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC,363.41,0.51,131.39,3,15 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,O=CNCCCCC(CC(=O)O)C(=O)O,217.22,0.08,103.7,3,9 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,1,CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O,366.41,0.47,135.58,4,18 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1,356.46,2.1,106.94,3,11 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,1,CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O,245.27,0.51,103.7,3,9 +13,0,C.C.CC.CC.O=CO.O=CO,184.28,2.73,74.6,2,0 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,COC(=CC(=O)O)OCCNCCC=O.NC(=O)O,278.26,-0.62,148.18,4,9 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CCCNC(=O)CNCC(CCC(=O)O)C(=O)O,260.29,-0.33,115.73,4,10 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCNC(=O)O.O=CO.c1ccccc1,243.26,1.29,95.86,3,3 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,CCCCC(=O)O.O.O=CO,166.17,0.14,106.1,2,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCOC(=O)O)C(=O)O,234.25,0.79,113.09,3,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1,259.31,1.57,105.31,2,3 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,O=C(O)C(CN1CCCC1)C(=O)O,187.19,-0.13,77.84,2,4 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,1,O=C(O)CC(Cc1c[nH]nn1)C(=O)O,199.17,-0.48,116.17,3,5 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(OC(=O)O)C(CC=O)C(=O)O,190.15,0.36,100.9,2,5 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1,360.41,0.76,117.56,3,11 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,1,O=C(O)CCCCOCCOCCC(=O)O,234.25,0.75,93.06,2,11 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1,359.38,-0.35,143.0,4,16 +44,1,CN(C)C(CCC(=O)O)CC(=O)O,189.21,0.26,77.84,2,6 +45,1,CC1(C(C(=O)O)C(=O)O)CC1,158.15,0.57,74.6,2,3 +46,1,CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O,291.34,0.45,130.08,4,12 +47,1,CCC(CCCCCCNCC(=O)O)CC(=O)O,259.35,2.11,86.63,3,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CCOCC(=O)O.O=CO,166.17,0.44,83.83,2,3 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,1,CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O,334.41,2.32,102.29,2,16 +57,1,C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O,362.38,0.7,120.75,2,17 +58,0,CC(=O)O.CCCC(=O)O.CCOCCN,237.3,0.94,109.85,3,5 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,1,CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O,318.37,2.57,110.13,2,14 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)CCC(=O)O,273.33,1.6,109.85,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1,271.36,2.1,100.62,3,6 +67,0,C.C.CC.O.O=CO.O=CO,172.22,0.88,106.1,2,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +72,1,CC(CC(=O)O)C(CCCNC=O)CCC(=O)O,259.3,1.1,103.7,3,11 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,0,CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N,341.36,-0.21,155.75,3,16 +75,1,O=C(O)CCCCCCCCC(=O)NCC(=O)O,259.3,1.39,103.7,3,11 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO,312.4,1.61,124.29,4,8 +81,1,CNC(=O)N(CC(=O)O)C(=O)C(=O)O,204.14,-1.68,124.01,3,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCOCC(=O)O)CC(=O)O,260.29,1.33,100.9,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,0,O=C(O)CC1CCCCCCNCCCCCC1C(=O)O,299.41,2.89,86.63,3,3 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(C)CC(CCC(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +91,0,CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1,297.36,2.04,115.31,4,10 +92,1,CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N,263.29,2.17,100.62,3,5 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21,247.27,-0.96,103.7,4,4 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)N(CS)C(=O)C(=O)O,219.22,-0.22,94.91,3,3 +98,0,C.CN.O=C(O)CCC(=O)O,165.19,0.15,100.62,3,3 +99,0,C.CC(O)C(C)CN.O=CO.O=CO,211.26,-0.0,120.85,4,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011757_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011757_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7e6c1bc746a025b24e12cef6bc4ff68d743eee80 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011757_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 131.39, + "xlogp": 0.51, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=CNCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O8", + "mw": 366.41, + "polararea": 135.58, + "xlogp": 0.47, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 106.94, + "xlogp": 2.1, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.51, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O4", + "mw": 184.28, + "polararea": 74.6, + "xlogp": 2.73, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "COC(=CC(=O)O)OCCNCCC=O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O7", + "mw": 278.26, + "polararea": 148.18, + "xlogp": -0.62, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCCNC(=O)CNCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCNC(=O)O.O=CO.c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO5", + "mw": 243.26, + "polararea": 95.86, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 106.1, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 113.09, + "xlogp": 0.79, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3O4", + "mw": 259.31, + "polararea": 105.31, + "xlogp": 1.57, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)C(CN1CCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "O=C(O)CC(Cc1c[nH]nn1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9N3O4", + "mw": 199.17, + "polararea": 116.17, + "xlogp": -0.48, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(OC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O7", + "mw": 360.41, + "polararea": 117.56, + "xlogp": 0.76, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 93.06, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25N3O7", + "mw": 359.38, + "polararea": 143.0, + "xlogp": -0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(C)C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC1(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 130.08, + "xlogp": 0.45, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCNCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CCOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O7", + "mw": 334.41, + "polararea": 102.29, + "xlogp": 2.32, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26O9", + "mw": 362.38, + "polararea": 120.75, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCOCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO5", + "mw": 237.3, + "polararea": 109.85, + "xlogp": 0.94, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O7", + "mw": 318.37, + "polararea": 110.13, + "xlogp": 2.57, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCCC(N)CCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.63, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 100.62, + "xlogp": 2.1, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 106.1, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CCCNC=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO9", + "mw": 341.36, + "polararea": 155.75, + "xlogp": -0.21, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 16 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H32O7", + "mw": 312.4, + "polararea": 124.29, + "xlogp": 1.61, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CNC(=O)N(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8N2O6", + "mw": 204.14, + "polararea": 124.01, + "xlogp": -1.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCOCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 100.9, + "xlogp": 1.33, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "O=C(O)CC1CCCCCCNCCCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO4", + "mw": 299.41, + "polararea": 86.63, + "xlogp": 2.89, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(C)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O4", + "mw": 297.36, + "polararea": 115.31, + "xlogp": 2.04, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO4", + "mw": 263.29, + "polararea": 100.62, + "xlogp": 2.17, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H13NO5S", + "mw": 247.27, + "polararea": 103.7, + "xlogp": -0.96, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)N(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9NO5S", + "mw": 219.22, + "polararea": 94.91, + "xlogp": -0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO5", + "mw": 211.26, + "polararea": 120.85, + "xlogp": -0.0, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011757_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011757_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..b839d03c817235df0b303be1acb93fd74c99ef1c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011757_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC,363.41,0.51,131.39,3,15 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,O=CNCCCCC(CC(=O)O)C(=O)O,217.22,0.08,103.7,3,9 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,1,CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O,366.41,0.47,135.58,4,18 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1,356.46,2.1,106.94,3,11 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,1,CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O,245.27,0.51,103.7,3,9 +13,0,C.C.CC.CC.O=CO.O=CO,184.28,2.73,74.6,2,0 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,COC(=CC(=O)O)OCCNCCC=O.NC(=O)O,278.26,-0.62,148.18,4,9 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CCCNC(=O)CNCC(CCC(=O)O)C(=O)O,260.29,-0.33,115.73,4,10 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCNC(=O)O.O=CO.c1ccccc1,243.26,1.29,95.86,3,3 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,CCCCC(=O)O.O.O=CO,166.17,0.14,106.1,2,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCOC(=O)O)C(=O)O,234.25,0.79,113.09,3,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1,259.31,1.57,105.31,2,3 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,O=C(O)C(CN1CCCC1)C(=O)O,187.19,-0.13,77.84,2,4 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,1,O=C(O)CC(Cc1c[nH]nn1)C(=O)O,199.17,-0.48,116.17,3,5 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(OC(=O)O)C(CC=O)C(=O)O,190.15,0.36,100.9,2,5 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1,360.41,0.76,117.56,3,11 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,1,O=C(O)CCCCOCCOCCC(=O)O,234.25,0.75,93.06,2,11 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1,359.38,-0.35,143.0,4,16 +44,1,CN(C)C(CCC(=O)O)CC(=O)O,189.21,0.26,77.84,2,6 +45,1,CC1(C(C(=O)O)C(=O)O)CC1,158.15,0.57,74.6,2,3 +46,1,CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O,291.34,0.45,130.08,4,12 +47,1,CCC(CCCCCCNCC(=O)O)CC(=O)O,259.35,2.11,86.63,3,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CCOCC(=O)O.O=CO,166.17,0.44,83.83,2,3 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,1,CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O,334.41,2.32,102.29,2,16 +57,1,C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O,362.38,0.7,120.75,2,17 +58,0,CC(=O)O.CCCC(=O)O.CCOCCN,237.3,0.94,109.85,3,5 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,1,CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O,318.37,2.57,110.13,2,14 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,CCCC(N)CCCC(CCC(=O)O)CCC(=O)O,273.37,2.63,100.62,3,12 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1,271.36,2.1,100.62,3,6 +67,0,C.C.CC.O.O=CO.O=CO,172.22,0.88,106.1,2,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +72,1,CC(CC(=O)O)C(CCCNC=O)CCC(=O)O,259.3,1.1,103.7,3,11 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,0,CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N,341.36,-0.21,155.75,3,16 +75,1,O=C(O)CCCCCCCCC(=O)NCC(=O)O,259.3,1.39,103.7,3,11 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO,312.4,1.61,124.29,4,8 +81,1,CNC(=O)N(CC(=O)O)C(=O)C(=O)O,204.14,-1.68,124.01,3,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCOCC(=O)O)CC(=O)O,260.29,1.33,100.9,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,0,O=C(O)CC1CCCCCCNCCCCCC1C(=O)O,299.41,2.89,86.63,3,3 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(C)CC(CCC(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +91,0,CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1,297.36,2.04,115.31,4,10 +92,1,CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N,263.29,2.17,100.62,3,5 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21,247.27,-0.96,103.7,4,4 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)N(CS)C(=O)C(=O)O,219.22,-0.22,94.91,3,3 +98,0,C.CN.O=C(O)CCC(=O)O,165.19,0.15,100.62,3,3 +99,0,C.CC(O)C(C)CN.O=CO.O=CO,211.26,-0.0,120.85,4,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011943_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011943_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d2305c8b5abb67f5aee81e34a17d25429d45a45a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011943_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 131.39, + "xlogp": 0.51, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=CNCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O8", + "mw": 366.41, + "polararea": 135.58, + "xlogp": 0.47, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 106.94, + "xlogp": 2.1, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.51, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O4", + "mw": 184.28, + "polararea": 74.6, + "xlogp": 2.73, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "COC(=CC(=O)O)OCCNCCC=O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O7", + "mw": 278.26, + "polararea": 148.18, + "xlogp": -0.62, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCCNC(=O)CNCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCNC(=O)O.O=CO.c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO5", + "mw": 243.26, + "polararea": 95.86, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 106.1, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 113.09, + "xlogp": 0.79, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3O4", + "mw": 259.31, + "polararea": 105.31, + "xlogp": 1.57, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)C(CN1CCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "O=C(O)CC(Cc1c[nH]nn1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9N3O4", + "mw": 199.17, + "polararea": 116.17, + "xlogp": -0.48, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(OC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O7", + "mw": 360.41, + "polararea": 117.56, + "xlogp": 0.76, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 93.06, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25N3O7", + "mw": 359.38, + "polararea": 143.0, + "xlogp": -0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(C)C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC1(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 130.08, + "xlogp": 0.45, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCNCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CCOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O7", + "mw": 334.41, + "polararea": 102.29, + "xlogp": 2.32, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26O9", + "mw": 362.38, + "polararea": 120.75, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCOCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO5", + "mw": 237.3, + "polararea": 109.85, + "xlogp": 0.94, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O7", + "mw": 318.37, + "polararea": 110.13, + "xlogp": 2.57, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 109.85, + "xlogp": 1.6, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 100.62, + "xlogp": 2.1, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 106.1, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CCCNC=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO9", + "mw": 341.36, + "polararea": 155.75, + "xlogp": -0.21, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 16 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H32O7", + "mw": 312.4, + "polararea": 124.29, + "xlogp": 1.61, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CNC(=O)N(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8N2O6", + "mw": 204.14, + "polararea": 124.01, + "xlogp": -1.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCOCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 100.9, + "xlogp": 1.33, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "O=C(O)CC1CCCCCCNCCCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO4", + "mw": 299.41, + "polararea": 86.63, + "xlogp": 2.89, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(C)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O4", + "mw": 297.36, + "polararea": 115.31, + "xlogp": 2.04, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO4", + "mw": 263.29, + "polararea": 100.62, + "xlogp": 2.17, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H13NO5S", + "mw": 247.27, + "polararea": 103.7, + "xlogp": -0.96, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)N(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9NO5S", + "mw": 219.22, + "polararea": 94.91, + "xlogp": -0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO5", + "mw": 211.26, + "polararea": 120.85, + "xlogp": -0.0, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011943_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011943_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..3b2ed3b9a21c6925d2ea22ddf94f1d1e1519b29e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_011943_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC,363.41,0.51,131.39,3,15 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,O=CNCCCCC(CC(=O)O)C(=O)O,217.22,0.08,103.7,3,9 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,1,CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O,366.41,0.47,135.58,4,18 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1,356.46,2.1,106.94,3,11 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,1,CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O,245.27,0.51,103.7,3,9 +13,0,C.C.CC.CC.O=CO.O=CO,184.28,2.73,74.6,2,0 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,COC(=CC(=O)O)OCCNCCC=O.NC(=O)O,278.26,-0.62,148.18,4,9 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CCCNC(=O)CNCC(CCC(=O)O)C(=O)O,260.29,-0.33,115.73,4,10 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCNC(=O)O.O=CO.c1ccccc1,243.26,1.29,95.86,3,3 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,CCCCC(=O)O.O.O=CO,166.17,0.14,106.1,2,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCOC(=O)O)C(=O)O,234.25,0.79,113.09,3,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1,259.31,1.57,105.31,2,3 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,O=C(O)C(CN1CCCC1)C(=O)O,187.19,-0.13,77.84,2,4 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,1,O=C(O)CC(Cc1c[nH]nn1)C(=O)O,199.17,-0.48,116.17,3,5 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(OC(=O)O)C(CC=O)C(=O)O,190.15,0.36,100.9,2,5 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1,360.41,0.76,117.56,3,11 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,1,O=C(O)CCCCOCCOCCC(=O)O,234.25,0.75,93.06,2,11 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1,359.38,-0.35,143.0,4,16 +44,1,CN(C)C(CCC(=O)O)CC(=O)O,189.21,0.26,77.84,2,6 +45,1,CC1(C(C(=O)O)C(=O)O)CC1,158.15,0.57,74.6,2,3 +46,1,CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O,291.34,0.45,130.08,4,12 +47,1,CCC(CCCCCCNCC(=O)O)CC(=O)O,259.35,2.11,86.63,3,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CCOCC(=O)O.O=CO,166.17,0.44,83.83,2,3 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,1,CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O,334.41,2.32,102.29,2,16 +57,1,C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O,362.38,0.7,120.75,2,17 +58,0,CC(=O)O.CCCC(=O)O.CCOCCN,237.3,0.94,109.85,3,5 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,1,CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O,318.37,2.57,110.13,2,14 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)CCC(=O)O,273.33,1.6,109.85,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1,271.36,2.1,100.62,3,6 +67,0,C.C.CC.O.O=CO.O=CO,172.22,0.88,106.1,2,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +72,1,CC(CC(=O)O)C(CCCNC=O)CCC(=O)O,259.3,1.1,103.7,3,11 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,0,CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N,341.36,-0.21,155.75,3,16 +75,1,O=C(O)CCCCCCCCC(=O)NCC(=O)O,259.3,1.39,103.7,3,11 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO,312.4,1.61,124.29,4,8 +81,1,CNC(=O)N(CC(=O)O)C(=O)C(=O)O,204.14,-1.68,124.01,3,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCOCC(=O)O)CC(=O)O,260.29,1.33,100.9,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,0,O=C(O)CC1CCCCCCNCCCCCC1C(=O)O,299.41,2.89,86.63,3,3 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(C)CC(CCC(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +91,0,CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1,297.36,2.04,115.31,4,10 +92,1,CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N,263.29,2.17,100.62,3,5 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21,247.27,-0.96,103.7,4,4 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)N(CS)C(=O)C(=O)O,219.22,-0.22,94.91,3,3 +98,0,C.CN.O=C(O)CCC(=O)O,165.19,0.15,100.62,3,3 +99,0,C.CC(O)C(C)CN.O=CO.O=CO,211.26,-0.0,120.85,4,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_013314_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_013314_final.json new file mode 100644 index 0000000000000000000000000000000000000000..5a1ed1757d5b4e9e17ed94e0b335840cf7642376 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_013314_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 131.39, + "xlogp": 0.51, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=CNCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CCC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 86.63, + "xlogp": 1.0, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O8", + "mw": 366.41, + "polararea": 135.58, + "xlogp": 0.47, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 106.94, + "xlogp": 2.1, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.51, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O4", + "mw": 184.28, + "polararea": 74.6, + "xlogp": 2.73, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CCC(=CC(=O)O)OCCNCCC=O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O6", + "mw": 276.29, + "polararea": 138.95, + "xlogp": 0.18, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCCNC(=O)CNCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCNC(=O)O.O=CO.c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO5", + "mw": 243.26, + "polararea": 95.86, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 106.1, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 113.09, + "xlogp": 0.79, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CC1OCCOCCC1NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 105.09, + "xlogp": -0.3, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3O4", + "mw": 259.31, + "polararea": 105.31, + "xlogp": 1.57, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)C(CN1CCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "O=C(O)CC(Cc1c[nH]nn1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9N3O4", + "mw": 199.17, + "polararea": 116.17, + "xlogp": -0.48, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(OC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(=O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O6", + "mw": 216.19, + "polararea": 111.9, + "xlogp": 0.73, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCOCCOCCCNCCOCCCN(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O7", + "mw": 364.44, + "polararea": 117.56, + "xlogp": 0.88, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC1CCCCCCCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O4", + "mw": 298.42, + "polararea": 74.6, + "xlogp": 4.47, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 93.06, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25N3O7", + "mw": 359.38, + "polararea": 143.0, + "xlogp": -0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(C)C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC1(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 130.08, + "xlogp": 0.45, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCNCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CC.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCOC(COCCC)OC(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.52, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26O9", + "mw": 362.38, + "polararea": 120.75, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCC(N)=C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 109.85, + "xlogp": 0.58, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O7", + "mw": 318.37, + "polararea": 110.13, + "xlogp": 2.57, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 109.85, + "xlogp": 1.6, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 100.62, + "xlogp": 2.1, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 106.1, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CCCNC=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "COCC(OCCOCCN)=C(OCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO9", + "mw": 337.33, + "polararea": 146.77, + "xlogp": -0.96, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H32O7", + "mw": 312.4, + "polararea": 124.29, + "xlogp": 1.61, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CNC(=O)N(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8N2O6", + "mw": 204.14, + "polararea": 124.01, + "xlogp": -1.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCOCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 100.9, + "xlogp": 1.33, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "O=C(O)CC1CCCCCCNCCCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO4", + "mw": 299.41, + "polararea": 86.63, + "xlogp": 2.89, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "COC(C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 83.83, + "xlogp": 0.08, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(C)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O4", + "mw": 297.36, + "polararea": 115.31, + "xlogp": 2.04, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO4", + "mw": 263.29, + "polararea": 100.62, + "xlogp": 2.17, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H13NO5S", + "mw": 247.27, + "polararea": 103.7, + "xlogp": -0.96, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)N(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9NO5S", + "mw": 219.22, + "polararea": 94.91, + "xlogp": -0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO5", + "mw": 211.26, + "polararea": 120.85, + "xlogp": -0.0, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_013314_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_013314_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..c040aaa4c426e5d81cc7ac0386ec661903c6e535 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_013314_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC,363.41,0.51,131.39,3,15 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,O=CNCCCCC(CC(=O)O)C(=O)O,217.22,0.08,103.7,3,9 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,CCC.CNC(=O)O.O=CO,165.19,1.0,86.63,3,0 +8,1,CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O,366.41,0.47,135.58,4,18 +9,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +10,1,O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1,356.46,2.1,106.94,3,11 +11,1,O=C(O)C(C(=O)O)C1CCC1,158.15,0.57,74.6,2,3 +12,1,CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O,245.27,0.51,103.7,3,9 +13,0,C.C.CC.CC.O=CO.O=CO,184.28,2.73,74.6,2,0 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,CCC(=CC(=O)O)OCCNCCC=O.NC(=O)O,276.29,0.18,138.95,4,9 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CCCNC(=O)CNCC(CCC(=O)O)C(=O)O,260.29,-0.33,115.73,4,10 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCNC(=O)O.O=CO.c1ccccc1,243.26,1.29,95.86,3,3 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,CCCCC(=O)O.O.O=CO,166.17,0.14,106.1,2,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCOC(=O)O)C(=O)O,234.25,0.79,113.09,3,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,CC1OCCOCCC1NC(CC(=O)O)C(=O)O,261.27,-0.3,105.09,3,5 +27,0,CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1,259.31,1.57,105.31,2,3 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,O=C(O)C(CN1CCCC1)C(=O)O,187.19,-0.13,77.84,2,4 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,1,O=C(O)CC(Cc1c[nH]nn1)C(=O)O,199.17,-0.48,116.17,3,5 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(OC(=O)O)C(CC=O)C(=O)O,190.15,0.36,100.9,2,5 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(=O)O)=C(CC(=O)O)C(=O)O,216.19,0.73,111.9,3,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,CCOCCOCCCNCCOCCCN(C(=O)O)C(C)C(=O)O,364.44,0.88,117.56,3,17 +40,1,O=C(O)CCC(CCC1CCCCCCCCC1)C(=O)O,298.42,4.47,74.6,2,7 +41,1,O=C(O)CCCCOCCOCCC(=O)O,234.25,0.75,93.06,2,11 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1,359.38,-0.35,143.0,4,16 +44,1,CN(C)C(CCC(=O)O)CC(=O)O,189.21,0.26,77.84,2,6 +45,1,CC1(C(C(=O)O)C(=O)O)CC1,158.15,0.57,74.6,2,3 +46,1,CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O,291.34,0.45,130.08,4,12 +47,1,CCC(CCCCCCNCC(=O)O)CC(=O)O,259.35,2.11,86.63,3,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.CC.O=C(O)CCCC(=O)O,178.23,1.99,74.6,2,4 +54,0,C.CC.O=C(O)CO.O=CO,168.19,0.43,94.83,3,1 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,1,CCCCOC(COCCC)OC(CCOCC(=O)O)C(=O)O,336.38,1.52,111.52,2,16 +57,1,C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O,362.38,0.7,120.75,2,17 +58,1,CCOCC(N)=C(CCCC(=O)O)C(=O)O,231.25,0.58,109.85,3,8 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,1,CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O,318.37,2.57,110.13,2,14 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)CCC(=O)O,273.33,1.6,109.85,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1,271.36,2.1,100.62,3,6 +67,0,C.C.CC.O.O=CO.O=CO,172.22,0.88,106.1,2,0 +68,1,CCC(C(=O)O)C(C)C(=O)O,160.17,0.82,74.6,2,4 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +72,1,CC(CC(=O)O)C(CCCNC=O)CCC(=O)O,259.3,1.1,103.7,3,11 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,1,COCC(OCCOCCN)=C(OCCOCC(=O)O)C(=O)O,337.33,-0.96,146.77,3,15 +75,1,O=C(O)CCCCCCCCC(=O)NCC(=O)O,259.3,1.39,103.7,3,11 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO,312.4,1.61,124.29,4,8 +81,1,CNC(=O)N(CC(=O)O)C(=O)C(=O)O,204.14,-1.68,124.01,3,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCOCC(=O)O)CC(=O)O,260.29,1.33,100.9,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,0,O=C(O)CC1CCCCCCNCCCCCC1C(=O)O,299.41,2.89,86.63,3,3 +89,1,COC(C)=C(C(=O)O)C(=O)O,160.12,0.08,83.83,2,3 +90,1,CC(C)CC(CCC(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +91,0,CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1,297.36,2.04,115.31,4,10 +92,1,CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N,263.29,2.17,100.62,3,5 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21,247.27,-0.96,103.7,4,4 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)N(CS)C(=O)C(=O)O,219.22,-0.22,94.91,3,3 +98,0,C.CN.O=C(O)CCC(=O)O,165.19,0.15,100.62,3,3 +99,0,C.CC(O)C(C)CN.O=CO.O=CO,211.26,-0.0,120.85,4,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_014657_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_014657_final.json new file mode 100644 index 0000000000000000000000000000000000000000..973c2511fa87b97b8087de897bcf93a351bd424a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_014657_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "O=C1COCCOCCOCCCCCCC(C(C(=O)O)C(=O)O)N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.27, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCC(C)(C)CCCC(C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O4", + "mw": 242.31, + "polararea": 74.6, + "xlogp": 3.08, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=CCC(CNCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": -1.28, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "O=C(O)C1CCCOCCOCC(C(=O)O)OCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O7", + "mw": 290.31, + "polararea": 102.29, + "xlogp": 0.76, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C1COCCO1.CCOCCN.O=C(O)NCNOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H31N3O9", + "mw": 373.4, + "polararea": 181.83, + "xlogp": -1.56, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 9, + "rotbonds": 8 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CC(CC(CN)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NCCOCCNCC(CCC(=O)O)OCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O8", + "mw": 366.41, + "polararea": 149.57, + "xlogp": -1.08, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 19 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCNC(=O)COCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO7", + "mw": 249.22, + "polararea": 122.16, + "xlogp": -1.31, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.CCCC(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O5", + "mw": 180.2, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CCC(CCNC(=O)O)c1ccc(O)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H17NO5", + "mw": 267.28, + "polararea": 106.86, + "xlogp": 2.24, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "C=C(CNCCC(=O)O)C(C)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 106.86, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "O=CCCCCCC(C=NC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 104.03, + "xlogp": 1.59, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "NCCCCCNCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O4", + "mw": 260.33, + "polararea": 112.65, + "xlogp": 0.66, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(C(=O)O)(C(=O)O)c1c(N)cccc1C=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H11NO5", + "mw": 237.21, + "polararea": 117.69, + "xlogp": 0.51, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18O4", + "mw": 166.22, + "polararea": 74.6, + "xlogp": 1.84, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCCCC(O)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 120.85, + "xlogp": 0.58, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(CC(=O)O)C(C(=O)O)C1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C1(C(=O)O)CC(C)CCN1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO4", + "mw": 257.33, + "polararea": 86.63, + "xlogp": 1.72, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC1CNCCN(CCC(=O)O)CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 89.87, + "xlogp": 0.09, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCC(O)C1OCC(C(=O)O)OC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O8", + "mw": 292.28, + "polararea": 122.52, + "xlogp": -0.51, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(C=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 94.91, + "xlogp": -0.75, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "O=CCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCN(C)N=NC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17N3O4", + "mw": 207.23, + "polararea": 102.56, + "xlogp": 0.73, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(OC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCC(CN)(CCCC(=O)O)OCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 109.85, + "xlogp": 2.01, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCOC(C(=O)O)C(CCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 93.06, + "xlogp": 0.21, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C(O)CCCCCCCCCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O6", + "mw": 290.36, + "polararea": 115.06, + "xlogp": 1.78, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCCCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCOC(C)CC(COCc1cncc(C(=O)O)c1)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H25NO7", + "mw": 355.39, + "polararea": 115.18, + "xlogp": 1.97, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "C#CCC1CC(C=CC#CCNC(=O)O)CN(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H18N2O4", + "mw": 290.32, + "polararea": 89.87, + "xlogp": 1.45, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "COC(CCC(=O)O)C(C)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 93.06, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "O=C(O)C1=C(C(=O)O)CCOCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O5", + "mw": 186.16, + "polararea": 83.83, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "Nc1ccc2cc1CCC2CCCC(CCNCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H28N2O4", + "mw": 348.44, + "polararea": 112.65, + "xlogp": 2.62, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "O=C(O)CCCCCCOCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 105.09, + "xlogp": 0.73, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CC1CC(C(CC(C)C(=O)O)C(=O)O)OCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 93.06, + "xlogp": 0.99, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "NCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 109.85, + "xlogp": -1.54, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCCC(C=C(N)COCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO6", + "mw": 289.33, + "polararea": 119.08, + "xlogp": 0.84, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC.CC=O.O=C(O)CCNCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO5", + "mw": 235.28, + "polararea": 103.7, + "xlogp": 0.76, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C(=O)O)N(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": -0.52, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 91.67, + "xlogp": 0.63, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "CCN.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H14N2O4", + "mw": 154.17, + "polararea": 135.62, + "xlogp": -0.47, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCOC(O)(C(=O)O)C(NC(=O)c1ccccc1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H19NO7", + "mw": 325.32, + "polararea": 133.16, + "xlogp": 0.46, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "COC(C)C(COc1ccc(C(=O)O)c(C(C)OCCO)c1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H24O8", + "mw": 356.37, + "polararea": 122.52, + "xlogp": 1.57, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(C)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "O=C(O)CCOCC(OCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O7", + "mw": 222.19, + "polararea": 113.29, + "xlogp": -1.06, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "NC(CCOC(=O)O)CN1CC(CCC=O)OC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22N2O7", + "mw": 318.33, + "polararea": 139.39, + "xlogp": -0.47, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(CNCCCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": -0.27, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.O=CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(CCC(=O)O)N1CCN(CCCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O4", + "mw": 272.34, + "polararea": 81.08, + "xlogp": 0.72, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(C(=O)O)C(O)Cc1c(C)ccn1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H19NO5", + "mw": 269.3, + "polararea": 99.76, + "xlogp": 0.9, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CC.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "C.CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "COC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCCC(CC(C(=O)O)C(=O)O)NCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 132.88, + "xlogp": -1.54, + "heavycnt": 16, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(NC(CC(CC=O)CCN)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 129.72, + "xlogp": -0.55, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CC(NCC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO5", + "mw": 165.14, + "polararea": 118.13, + "xlogp": -1.69, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCOCCOCCOC(N)COC(CC(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO9", + "mw": 339.34, + "polararea": 157.77, + "xlogp": -1.35, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=CCC(CCCNC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.04, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)C=CC(CCC1CCCCNC1=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H19NO5", + "mw": 269.3, + "polararea": 103.7, + "xlogp": 1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CC(CC(=O)O)C(=O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5", + "mw": 202.21, + "polararea": 91.67, + "xlogp": 0.92, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C#CC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.19, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=C(O)CCC12CCN(CCO)CC1N(CC(=O)O)CC2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 101.31, + "xlogp": -0.31, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "COC(C)C(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 100.9, + "xlogp": -0.23, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "O=C(O)CNCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9NO5", + "mw": 175.14, + "polararea": 103.7, + "xlogp": -1.3, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "COCC(C)N(CCCCC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 104.14, + "xlogp": 0.19, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CC(CCC(=O)O)OCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O7", + "mw": 264.27, + "polararea": 102.29, + "xlogp": 0.37, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.65, + "xlogp": -1.93, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "NCCCC(O)=C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 120.85, + "xlogp": 0.88, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CC(CCC(=O)O)(C(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O4", + "mw": 200.23, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CNCOCCOCCOCCNC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O7", + "mw": 308.33, + "polararea": 126.35, + "xlogp": -1.27, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC1OCC(C(=O)O)N1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 87.07, + "xlogp": -0.8, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCCNCCOCC.NCCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H31N3O5", + "mw": 309.41, + "polararea": 133.91, + "xlogp": 0.72, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCNC(CCCN1CCC1=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22N2O4", + "mw": 270.33, + "polararea": 89.87, + "xlogp": 0.89, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "O=C(O)C#COC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H4O6", + "mw": 160.08, + "polararea": 104.06, + "xlogp": -1.55, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCC(CCCNC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 2.17, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)OC(CC(=O)O)(Cn1[nH][nH]1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N4O5", + "mw": 248.24, + "polararea": 132.37, + "xlogp": -0.98, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "O=C(O)CCCC(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5S", + "mw": 220.25, + "polararea": 91.67, + "xlogp": 0.44, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CC.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "COCCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": -0.18, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_014657_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_014657_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..51e27a3df2e291820aa3b8af2f77e416037dc165 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_014657_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,O=C1COCCOCCOCCCCCCC(C(C(=O)O)C(=O)O)N1,361.39,0.27,131.39,3,3 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CCC(C)(C)CCCC(C)=C(C(=O)O)C(=O)O,242.31,3.08,74.6,2,7 +4,1,O=CCC(CNCC(=O)O)OCC(=O)O,219.19,-1.28,112.93,3,9 +5,0,,0.0,0.0,0.0,0,0 +6,0,O=C(O)C1CCCOCCOCC(C(=O)O)OCCC1,290.31,0.76,102.29,2,2 +7,1,COC(C)(CC(=O)O)C(=O)O,162.14,-0.05,83.83,2,4 +8,0,C1COCCO1.CCOCCN.O=C(O)NCNOCCO.O=CO,373.4,-1.56,181.83,6,8 +9,1,CC(CC(CN)CC(=O)O)C(=O)O,189.21,0.15,100.62,3,6 +10,1,NCCOCCNCC(CCC(=O)O)OCCOCCOCC(=O)O,366.41,-1.08,149.57,4,19 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,1,CCNC(=O)COCC(OCC(=O)O)C(=O)O,249.22,-1.31,122.16,3,9 +13,0,C.CCCC(=O)O.O=C(O)CO,180.2,0.57,94.83,3,3 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,CCC(CCNC(=O)O)c1ccc(O)c(C(=O)O)c1,267.28,2.24,106.86,4,6 +16,1,C=C(CNCCC(=O)O)C(C)=C(O)C(=O)O,229.23,0.52,106.86,4,7 +17,1,O=CCCCCCC(C=NC(=O)O)C(=O)O,229.23,1.59,104.03,2,8 +18,1,NCCCCCNCCC(CC(=O)O)CC(=O)O,260.33,0.66,112.65,4,12 +19,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +20,0,,0.0,0.0,0.0,0,0 +21,1,CC(C(=O)O)(C(=O)O)c1c(N)cccc1C=O,237.21,0.51,117.69,3,4 +22,0,CC.CCC.O=CO.O=CO,166.22,1.84,74.6,2,0 +23,1,NCCCCCC(O)(CCCC(=O)O)C(=O)O,247.29,0.58,120.85,4,10 +24,1,CC(CC(=O)O)C(C(=O)O)C1CCCCC1,228.29,2.38,74.6,2,5 +25,0,,0.0,0.0,0.0,0,0 +26,1,CCCCC(C(=O)O)C1(C(=O)O)CC(C)CCN1,257.33,1.72,86.63,3,6 +27,1,CC1CNCCN(CCC(=O)O)CCC1C(=O)O,258.32,0.09,89.87,3,4 +28,1,CCCOCCC(O)C1OCC(C(=O)O)OC1C(=O)O,292.28,-0.51,122.52,3,8 +29,1,CCN(C=O)CC(C(=O)O)C(=O)O,189.17,-0.75,94.91,2,6 +30,1,O=CCC(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,6 +31,0,CCCN(C)N=NC.O=CO.O=CO,207.23,0.73,102.56,2,3 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(OC(=O)O)C(CC=O)C(=O)O,190.15,0.36,100.9,2,5 +34,1,CCC(CN)(CCCC(=O)O)OCCCCCC(=O)O,289.37,2.01,109.85,3,13 +35,1,CCOC(C(=O)O)C(CCOC)C(=O)O,220.22,0.21,93.06,2,8 +36,1,O=C(O)C(O)CCCCCCCCCCC(O)C(=O)O,290.36,1.78,115.06,4,13 +37,1,CCCCCC(C)C(CC(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,1,CCOC(C)CC(COCc1cncc(C(=O)O)c1)OCCC(=O)O,355.39,1.97,115.18,2,13 +40,0,C#CCC1CC(C=CC#CCNC(=O)O)CN(C(=O)O)C1,290.32,1.45,89.87,3,3 +41,1,COC(CCC(=O)O)C(C)OCCC(=O)O,234.25,0.75,93.06,2,9 +42,1,O=C(O)C1=C(C(=O)O)CCOCC1,186.16,0.26,83.83,2,2 +43,1,Nc1ccc2cc1CCC2CCCC(CCNCCC(=O)O)C(=O)O,348.44,2.62,112.65,4,11 +44,1,CCC(C(=O)O)C(C)CCC(=O)O,188.22,1.6,74.6,2,6 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,O=C(O)CCCCCCOCCOCCNCC(=O)O,291.34,0.73,105.09,3,15 +47,1,CC1CC(C(CC(C)C(=O)O)C(=O)O)OCCO1,260.29,0.99,93.06,2,5 +48,1,NCOC(C(=O)O)C(=O)O,149.1,-1.54,109.85,3,4 +49,1,CCCC(C=C(N)COCCOCCC(=O)O)C(=O)O,289.33,0.84,119.08,3,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,CC.CC=O.O=C(O)CCNCCC(=O)O,235.28,0.76,103.7,3,6 +52,1,CC(C(=O)O)N(C)CC(=O)O,161.16,-0.52,77.84,2,4 +53,0,C.C.CCC(=O)O.CCC(=O)O,180.24,2.23,74.6,2,2 +54,0,C.CC.O=CC(=O)O.O=CO,166.17,0.63,91.67,2,1 +55,0,CCN.N.O=CO.O=CO,154.17,-0.47,135.62,4,0 +56,1,CCCCOC(O)(C(=O)O)C(NC(=O)c1ccccc1)C(=O)O,325.32,0.46,133.16,4,9 +57,1,COC(C)C(COc1ccc(C(=O)O)c(C(C)OCCO)c1)C(=O)O,356.37,1.57,122.52,3,11 +58,1,CCC(C)C(C(=O)O)C(C)C(CC)C(=O)O,230.3,2.48,74.6,2,7 +59,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +60,1,O=C(O)CCOCC(OCCO)C(=O)O,222.19,-1.06,113.29,3,9 +61,1,NC(CCOC(=O)O)CN1CC(CCC=O)OC(C(=O)O)C1,318.33,-0.47,139.39,3,9 +62,1,CC(CNCCCC(=O)C(=O)O)C(=O)O,217.22,-0.27,103.7,3,8 +63,0,C.O=CC(CCC(=O)O)C(=O)O,176.17,0.39,91.67,2,5 +64,1,CC(CCC(=O)O)N1CCN(CCCC(=O)O)CC1,272.34,0.72,81.08,2,8 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(C(=O)O)C(O)Cc1c(C)ccn1CC(=O)O,269.3,0.9,99.76,3,7 +67,0,CC.CC(=O)O.CCC(=O)O,164.2,1.6,74.6,2,1 +68,0,C.CC(=O)O.CCCC(=O)O,164.2,1.6,74.6,2,2 +69,1,COC(CC(=O)O)C(=O)O,148.11,-0.44,83.83,2,4 +70,1,NCCC(CC(C(=O)O)C(=O)O)NCCO,234.25,-1.54,132.88,5,9 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CC(NC(CC(CC=O)CCN)C(=O)O)C(=O)O,260.29,-0.55,129.72,4,10 +73,0,CC(NCC(=O)O)C(=O)O.O,165.14,-1.69,118.13,3,4 +74,1,CCOCCOCCOC(N)COC(CC(O)C(=O)O)C(=O)O,339.34,-1.35,157.77,4,15 +75,1,O=CCC(CCCNC(=O)CCC(=O)O)C(=O)O,259.26,0.04,120.77,3,10 +76,1,O=C(O)C=CC(CCC1CCCCNC1=O)C(=O)O,269.3,1.02,103.7,3,6 +77,1,CC(=O)C(C(=O)O)C(=O)O,146.1,-0.64,91.67,2,3 +78,1,CC(CC(=O)O)C(=O)CCCC(=O)O,202.21,0.92,91.67,2,7 +79,0,C#CC.O=C(O)CC(=O)O,144.13,0.19,74.6,2,2 +80,1,O=C(O)CCC12CCN(CCO)CC1N(CC(=O)O)CC2,300.36,-0.31,101.31,3,7 +81,1,COC(C)C(CC(=O)O)C(=O)C(=O)O,204.18,-0.23,100.9,2,6 +82,1,O=C(O)CNCC(=O)CC(=O)O,175.14,-1.3,103.7,3,6 +83,1,COCC(C)N(CCCCC(=O)O)C(=O)C(=O)O,261.27,0.19,104.14,2,8 +84,1,CC(CCC(=O)O)OCCOCCOCC(=O)O,264.27,0.37,102.29,2,12 +85,1,NCC(NCC(=O)O)C(=O)O,162.14,-1.93,112.65,4,5 +86,1,NCCCC(O)=C(CCC(=O)O)CC(=O)O,231.25,0.88,120.85,4,8 +87,1,CC(CCC(=O)O)(C(=O)O)C1CCC1,200.23,1.74,74.6,2,5 +88,1,CNCOCCOCCOCCNC(CC(=O)O)C(=O)O,308.33,-1.27,126.35,4,15 +89,1,CCCOC(C(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +90,1,CC1OCC(C(=O)O)N1CC(=O)O,189.17,-0.8,87.07,2,3 +91,0,CCCCNCCOCC.NCCCNC(=O)O.O=CO,309.41,0.72,133.91,5,10 +92,1,CCNC(CCCN1CCC1=CC(=O)O)CC(=O)O,270.33,0.89,89.87,3,9 +93,1,O=C(O)C#COC(O)C(=O)O,160.08,-1.55,104.06,3,2 +94,0,CCC(CCCNC(=O)O)C(C)CC(=O)O,231.29,2.17,86.63,3,8 +95,1,CNC(C)OC(CC(=O)O)(Cn1[nH][nH]1)C(=O)O,248.24,-0.98,132.37,5,8 +96,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +97,1,O=C(O)CCCC(CS)C(=O)C(=O)O,220.25,0.44,91.67,3,7 +98,0,CC.CC(CC(=O)O)C(=O)O,162.18,1.21,74.6,2,3 +99,1,COCCOCCC(C(=O)O)C(=O)O,206.19,-0.18,93.06,2,8 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_022141_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_022141_final.json new file mode 100644 index 0000000000000000000000000000000000000000..8c2f246801bb6f5864a499222f5a8c7445770cf4 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_022141_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCC(CCCCC(C(=O)O)C(=O)O)CCOCCNC(C)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33NO6", + "mw": 359.46, + "polararea": 112.93, + "xlogp": 2.68, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCC(=CCOC(C)C)C=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O5", + "mw": 242.27, + "polararea": 83.83, + "xlogp": 1.84, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "NC(=O)CCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.21, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCC(=O)O.CCOCCOCCC(=O)O.O=CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O8", + "mw": 296.32, + "polararea": 130.36, + "xlogp": 0.17, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CN(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": 0.46, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCN(C(C)=O)C(COCCC(=O)O)OCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO9", + "mw": 365.38, + "polararea": 131.83, + "xlogp": -0.19, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(=O)CCCC(C)CCCN(C)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 98.15, + "xlogp": 2.3, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 15 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "NCCC(=O)N(CCNC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17N3O5", + "mw": 247.25, + "polararea": 132.96, + "xlogp": -1.09, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCF", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15FO4", + "mw": 182.19, + "polararea": 74.6, + "xlogp": 1.55, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.C=O.COC(CCCCNC(=O)O)=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 133.16, + "xlogp": 1.38, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCCCC.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H26O5", + "mw": 238.32, + "polararea": 106.1, + "xlogp": 2.33, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(=O)NCCCC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "O=C(O)NC(CONc1ccccc1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H12N2O5", + "mw": 240.22, + "polararea": 107.89, + "xlogp": 0.75, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(C(=O)O)C(O)=C(C)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 94.83, + "xlogp": 2.57, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 106.1, + "xlogp": 0.63, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCCCC(CCC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 112.65, + "xlogp": 0.41, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N3O4", + "mw": 233.27, + "polararea": 115.89, + "xlogp": 0.36, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "C1CCC1.CCN.CCO.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO5", + "mw": 265.35, + "polararea": 120.85, + "xlogp": 1.46, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "Cc1cn(CCC(C)C(CC(=O)O)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 105.31, + "xlogp": 0.79, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOC(CO)=C(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O8", + "mw": 292.28, + "polararea": 122.52, + "xlogp": 0.21, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCC(=O)NCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.7, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)N(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9NO5", + "mw": 175.14, + "polararea": 94.91, + "xlogp": -1.0, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 105.31, + "xlogp": 0.09, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)=C(C(=O)O)C1CCN(C)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO4", + "mw": 283.37, + "polararea": 77.84, + "xlogp": 2.37, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(N)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 100.62, + "xlogp": 1.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O6", + "mw": 290.36, + "polararea": 115.06, + "xlogp": 1.64, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)NCC(C)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO5", + "mw": 215.2, + "polararea": 103.7, + "xlogp": -0.0, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "COCCC(CNC(=O)O)C1=C2COc3cc(cc(C(=O)O)c3)CN21", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H20N2O6", + "mw": 348.36, + "polararea": 108.1, + "xlogp": 1.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CCCCCCC1(CCC(CCC(=O)O)C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O4", + "mw": 298.42, + "polararea": 74.6, + "xlogp": 4.47, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CO.COCCO.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O7", + "mw": 240.25, + "polararea": 124.29, + "xlogp": -0.44, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCC(=O)O.CCOCCOCCNC=C(N)CC.N.O=C(O)CS", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H35N3O6S", + "mw": 385.53, + "polararea": 166.11, + "xlogp": 1.48, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 8, + "rotbonds": 11 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(C)C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "O=C(O)CCCC(CCCCCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 94.83, + "xlogp": 3.06, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC1(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O4", + "mw": 256.34, + "polararea": 74.6, + "xlogp": 3.45, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCCC(N)=C(CCCC(=O)O)N(CCC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O4", + "mw": 286.37, + "polararea": 103.86, + "xlogp": 2.01, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "O=C(O)COC=CC=CC=COCCOCCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22O8", + "mw": 330.33, + "polararea": 122.52, + "xlogp": 0.93, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOCCOCCCCCCOCCCCC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32O7", + "mw": 360.45, + "polararea": 102.29, + "xlogp": 2.88, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 18 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "COCCOC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 93.06, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(CCN)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "O=CCCCCCC(CCCCCCCC(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 100.9, + "xlogp": 4.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 15 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CN(CCCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC(=O)O.O=CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "NC1CCCCCN(CC(CCC(=O)O)C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O4", + "mw": 272.34, + "polararea": 103.86, + "xlogp": 0.76, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "O=C(O)NCCCCCCC1CNCCN1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O4", + "mw": 273.33, + "polararea": 101.9, + "xlogp": 1.16, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O4", + "mw": 168.23, + "polararea": 74.6, + "xlogp": 2.09, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CC(=O)NC(CCN)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -0.98, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CCCNC=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CCC(=O)O.O=C(O)CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 94.83, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCOCC(=O)O.COCCOCCOCCN.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H29NO9", + "mw": 343.37, + "polararea": 157.77, + "xlogp": -1.2, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 12 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CC(=O)NCCCCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 94.83, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CC(CC(=O)O)C(O)(CO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 115.06, + "xlogp": -0.7, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCCCCCOCCN.NCC(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30N2O6", + "mw": 310.39, + "polararea": 156.1, + "xlogp": 0.03, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C=O.CN.O=C(O)CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 146.79, + "xlogp": -2.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CC(C)(CCCNC(=O)C(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCCC(=O)CCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.48, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)OCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCN(CC(=O)O)C(CCCCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 87.07, + "xlogp": 2.22, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCOCCCc1cn(CC(NC(=O)O)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N4O5", + "mw": 300.31, + "polararea": 126.57, + "xlogp": 0.36, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "NCc1nc2cc(C(=O)O)c(C(=O)O)cc3cn1c2-3", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H9N3O4", + "mw": 259.22, + "polararea": 117.92, + "xlogp": 0.73, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "CC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O4", + "mw": 156.14, + "polararea": 74.6, + "xlogp": 0.19, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C.CCSCNC(=O)CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO5S", + "mw": 255.34, + "polararea": 103.7, + "xlogp": 1.26, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CC(CNN1CNC2(C(=O)O)CC12)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N4O4", + "mw": 244.25, + "polararea": 113.93, + "xlogp": -1.39, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(CC(=O)O)N(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5S", + "mw": 221.23, + "polararea": 94.91, + "xlogp": -0.35, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.N.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 144.6, + "xlogp": 0.9, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CCCO.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO5", + "mw": 213.27, + "polararea": 120.85, + "xlogp": 0.39, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_022141_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_022141_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..84d711b1a81ff745ad1cf58402b926e275a1237c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_022141_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCCCC(CCCCC(C(=O)O)C(=O)O)CCOCCNC(C)=O,359.46,2.68,112.93,3,16 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CCC(=CCOC(C)C)C=C(C(=O)O)C(=O)O,242.27,1.84,83.83,2,7 +4,1,NC(=O)CCC(CCC(=O)O)CC(=O)O,217.22,0.21,117.69,3,8 +5,0,,0.0,0.0,0.0,0,0 +6,0,CCC(=O)O.CCOCCOCCC(=O)O.O=CCO,296.32,0.17,130.36,3,9 +7,0,CN(CCCC(=O)O)C(=O)O,161.16,0.46,77.84,2,4 +8,1,CCN(C(C)=O)C(COCCC(=O)O)OCCOCCOCC(=O)O,365.38,-0.19,131.83,2,16 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CCN(CC(=O)O)C(=O)CCCC(C)CCCN(C)CCCC(=O)O,358.48,2.3,98.15,2,15 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,0,NCCC(=O)N(CCNC(=O)O)CCC(=O)O,247.25,-1.09,132.96,4,8 +13,0,CC(=O)O.CCC(=O)O.CCF,182.19,1.55,74.6,2,1 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,C.C=O.COC(CCCCNC(=O)O)=C(O)C(=O)O,279.29,1.38,133.16,4,7 +16,0,CC(=O)O.CCC(=O)O.CCCCCC.O,238.32,2.33,106.1,2,4 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CC(=O)NCCCC(C)C(CCC(=O)O)C(=O)O,259.3,1.1,103.7,3,9 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,O=C(O)NC(CONc1ccccc1)C(=O)O,240.22,0.75,107.89,4,6 +21,1,CCC(C(=O)O)C(O)=C(C)CCCCC(=O)O,244.29,2.57,94.83,3,8 +22,0,CC.CC.O.O=CO.O=CO,170.2,0.63,106.1,2,0 +23,1,NCCCCCC(CCC(=O)O)NCC(=O)O,246.31,0.41,112.65,4,11 +24,0,CC(CCN)N(CCCNC(=O)O)C(=O)O,233.27,0.36,115.89,4,7 +25,0,,0.0,0.0,0.0,0,0 +26,0,C1CCC1.CCN.CCO.O=C(O)CCC(=O)O,265.35,1.46,120.85,4,3 +27,1,Cc1cn(CCC(C)C(CC(=O)O)C(=O)O)nn1,255.27,0.79,105.31,2,7 +28,1,CCCOCCOC(CO)=C(OCCC(=O)O)C(=O)O,292.28,0.21,122.52,3,12 +29,1,CCC(=O)NCC(C(=O)O)C(=O)O,189.17,-0.7,103.7,3,5 +30,1,CC(=O)N(CC(=O)O)CC(=O)O,175.14,-1.0,94.91,2,4 +31,0,CCCn1ccnn1.O=CO.O=CO,203.2,0.09,105.31,2,2 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,CCCCCC(C(=O)O)=C(C(=O)O)C1CCN(C)CC1,283.37,2.37,77.84,2,7 +35,1,CCCCC(C(=O)O)C(N)CCC(=O)O,217.26,1.07,100.62,3,8 +36,1,O=C(O)CCCCCCCC(CCO)C(O)CC(=O)O,290.36,1.64,115.06,4,13 +37,1,CC(=O)NCC(C)=C(CC(=O)O)C(=O)O,215.2,-0.0,103.7,3,5 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,COCCC(CNC(=O)O)C1=C2COc3cc(cc(C(=O)O)c3)CN21,348.36,1.72,108.1,3,7 +40,1,CCCCCCC1(CCC(CCC(=O)O)C(=O)O)CCC1,298.42,4.47,74.6,2,12 +41,0,CO.COCCO.O=C(O)CCCC(=O)O,240.25,-0.44,124.29,4,6 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,0,CCC(=O)O.CCOCCOCCNC=C(N)CC.N.O=C(O)CS,385.53,1.48,166.11,6,11 +44,1,CN(C)C(CCC(=O)O)CC(=O)O,189.21,0.26,77.84,2,6 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,O=C(O)CCCC(CCCCCCCCCO)C(=O)O,288.38,3.06,94.83,3,14 +47,1,O=C(O)CCCCCCCCC1(CC(=O)O)CC1,256.34,3.45,74.6,2,11 +48,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +49,1,CCCC(N)=C(CCCC(=O)O)N(CCC)CC(=O)O,286.37,2.01,103.86,3,11 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.CCC(=O)O.CCCC(=O)O,178.23,1.99,74.6,2,3 +54,0,C.CC.CNC(=O)O.O=CO,167.21,1.25,86.63,3,0 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,1,O=C(O)COC=CC=CC=COCCOCCCC(O)C(=O)O,330.33,0.93,122.52,3,14 +57,1,CCOCCOCCCCCCOCCCCC(=CC(=O)O)C(=O)O,360.45,2.88,102.29,2,18 +58,1,COCCOC(CCCCC(=O)O)C(=O)O,234.25,0.75,93.06,2,10 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(CCN)CC(CCC(=O)O)C(=O)O,217.26,0.93,100.62,3,8 +61,1,O=CCCCCCC(CCCCCCCC(=O)O)OC(=O)O,316.39,4.01,100.9,2,15 +62,1,CN(CCCCCC(=O)O)CCC(=O)O,217.26,1.04,77.84,2,9 +63,0,CC(=O)O.O=CCCCC(=O)O,176.17,0.53,91.67,2,4 +64,1,NC1CCCCCN(CC(CCC(=O)O)C(=O)O)C1,272.34,0.76,103.86,3,6 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,0,O=C(O)NCCCCCCC1CNCCN1C(=O)O,273.33,1.16,101.9,4,7 +67,0,C.C.CCC.O=CO.O=CO,168.23,2.09,74.6,2,0 +68,1,CC(CCCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,CC(=O)NC(CCN)CC(C(=O)O)C(=O)O,232.24,-0.98,129.72,4,7 +71,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +72,1,CC(CC(=O)O)C(CCCNC=O)CCC(=O)O,259.3,1.1,103.7,3,11 +73,0,CCC(=O)O.O=C(O)CCO,164.16,-0.07,94.83,3,3 +74,0,CCOCC(=O)O.COCCOCCOCCN.O=C(O)CO,343.37,-1.2,157.77,4,12 +75,1,CC(=O)NCCCCC(CCC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)=C(C(=O)O)C(=O)O,146.1,-0.01,94.83,3,2 +78,1,CC(CC(=O)O)C(O)(CO)CC(=O)O,206.19,-0.7,115.06,4,6 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,CCCCCCCOCCN.NCC(=O)O.O=C(O)CO,310.39,0.03,156.1,5,10 +81,0,C=O.CN.O=C(O)CNC(=O)C(=O)O,208.17,-2.34,146.79,4,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CC(C)(CCCNC(=O)C(=O)O)CCCC(=O)O,259.3,1.25,103.7,3,8 +84,1,CCCCC(=O)CCCC(CC(=O)O)CC(=O)O,258.31,2.48,91.67,2,11 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C)C(CC(=O)O)OCCCC(=O)O,232.28,1.76,83.83,2,9 +87,1,CCCCCC(CCC(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +88,1,CCCCCN(CC(=O)O)C(CCCCCOC)C(=O)O,303.4,2.22,87.07,2,14 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CCCCC(CC(=O)O)CC(=O)O,188.22,1.74,74.6,2,7 +91,0,CCCOCCCc1cn(CC(NC(=O)O)C(=O)O)nn1,300.31,0.36,126.57,3,10 +92,1,NCc1nc2cc(C(=O)O)c(C(=O)O)cc3cn1c2-3,259.22,0.73,117.92,3,3 +93,1,CC(CC#CC(=O)O)C(=O)O,156.14,0.19,74.6,2,2 +94,0,C.CCSCNC(=O)CC.O=CO.O=CO,255.34,1.26,103.7,3,4 +95,0,CC(CNN1CNC2(C(=O)O)CC12)NC(=O)O,244.25,-1.39,113.93,5,5 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(CC(=O)O)N(CS)C(=O)C(=O)O,221.23,-0.35,94.91,3,4 +98,0,C.N.N.O=C(O)CCC(=O)O,168.19,0.9,144.6,4,3 +99,0,C.CCCO.CCN.O=CO.O=CO,213.27,0.39,120.85,4,1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_024312_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_024312_final.json new file mode 100644 index 0000000000000000000000000000000000000000..20851a68ae7bd2ee48477e855f4de2b29b43a30a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_024312_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC(C)OCCC(=O)NCCCCCOCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 122.16, + "xlogp": 1.67, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "C=C(C=C(C(=O)O)C(=O)O)CC(C)CCCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20O4", + "mw": 240.3, + "polararea": 74.6, + "xlogp": 2.85, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "NC(=O)CCN(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 120.93, + "xlogp": -1.28, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CC1C(CC(N)=O)C1[SH](OCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6S", + "mw": 307.37, + "polararea": 126.92, + "xlogp": 1.36, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CO.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO5", + "mw": 167.16, + "polararea": 106.86, + "xlogp": -0.42, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOCCC(O)(CC1CCCCCN1C(=O)O)C(NO)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O8", + "mw": 364.4, + "polararea": 148.79, + "xlogp": 1.46, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "C=C(C1CC(C(=O)O)C1)N(C(=O)CCCCC)C(CC(C)C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H31NO5", + "mw": 353.46, + "polararea": 94.91, + "xlogp": 3.52, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC#CC(CCCC)CCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO4", + "mw": 241.29, + "polararea": 77.84, + "xlogp": 2.86, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.CC.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CN(CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 89.87, + "xlogp": -0.18, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CCOC(CCn1ccc(C(=O)O)n1)CNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O5", + "mw": 271.27, + "polararea": 113.68, + "xlogp": 0.64, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O5", + "mw": 236.31, + "polararea": 94.83, + "xlogp": 2.13, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CC(C)CCCCC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC1CCC(C(N)=C(CCC(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO4", + "mw": 255.31, + "polararea": 100.62, + "xlogp": 1.97, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "COCC(CC(=O)O)(C(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H14O5", + "mw": 238.24, + "polararea": 83.83, + "xlogp": 1.13, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCOC(C)=C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NC(=O)CCCCN(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 120.93, + "xlogp": -0.5, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CCC(CC)C(CCNC(=O)O)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O4", + "mw": 232.28, + "polararea": 98.66, + "xlogp": 1.72, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCN(CC(=O)O)CC(=O)NC(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 106.94, + "xlogp": -0.24, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CC(=O)O)=C(C)c1cn(CCC(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O4", + "mw": 253.26, + "polararea": 105.31, + "xlogp": 1.02, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOCC(OCCOC)=C(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O8", + "mw": 292.28, + "polararea": 111.52, + "xlogp": 0.13, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CC(=O)O.O=CCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O6", + "mw": 178.14, + "polararea": 100.9, + "xlogp": -0.62, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.CCc1c[nH]nn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15N3O4", + "mw": 205.21, + "polararea": 116.17, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCC(O)(C(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)=C(CCCN1CCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO4", + "mw": 283.37, + "polararea": 77.84, + "xlogp": 2.52, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(=O)OCC(C(=O)O)C(C)(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O7", + "mw": 220.18, + "polararea": 121.13, + "xlogp": -0.91, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCOCCC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O5", + "mw": 286.37, + "polararea": 83.83, + "xlogp": 2.93, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=C(CC(=O)O)C(=O)O)C1CC(O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O5", + "mw": 214.22, + "polararea": 94.83, + "xlogp": 0.63, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCOCCOCc1[nH]c2ccc(C(=O)O)cc2cnoc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H18N2O7", + "mw": 350.33, + "polararea": 134.88, + "xlogp": 2.23, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CCCCC(CC)(CC(=O)O)NCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 86.63, + "xlogp": 3.42, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC.CC(=O)O.O=C(O)CCCOCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O6", + "mw": 238.28, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "O=C(O)CCCN1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCCCCCCC(=O)NCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H35NO5", + "mw": 357.49, + "polararea": 103.7, + "xlogp": 4.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 18 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CCC(C)N(C)C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO4", + "mw": 193.24, + "polararea": 77.84, + "xlogp": 0.75, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "N=C(CCCCCNC(=O)CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22N2O5", + "mw": 286.33, + "polararea": 127.55, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCCCCCN(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 2.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.CCCCCCCCCCOC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H32O5", + "mw": 292.42, + "polararea": 83.83, + "xlogp": 3.96, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO7", + "mw": 237.21, + "polararea": 114.32, + "xlogp": -0.02, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=C(O)NO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO5", + "mw": 169.18, + "polararea": 106.86, + "xlogp": 1.01, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "NC(=O)O.NCNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H9N3O4", + "mw": 151.12, + "polararea": 138.67, + "xlogp": -1.21, + "heavycnt": 10, + "hbonddonor": 5, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCC(C)(C)C(CCCC(=O)O)CCCC(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O6", + "mw": 330.42, + "polararea": 100.9, + "xlogp": 3.48, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "COCCOCCOCCOCC(=CCC(=O)O)OCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O9", + "mw": 364.39, + "polararea": 120.75, + "xlogp": 0.92, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCCCCN(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CCCN1CC(C(=O)O)CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "NC(COCCOCCOCCOCCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO9", + "mw": 325.31, + "polararea": 146.77, + "xlogp": -0.84, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CCCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C=O.CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O5", + "mw": 178.18, + "polararea": 91.67, + "xlogp": 0.78, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "NCCCN(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O4", + "mw": 274.36, + "polararea": 103.86, + "xlogp": 1.15, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCNCC(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 86.63, + "xlogp": 2.5, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O4", + "mw": 168.23, + "polararea": 74.6, + "xlogp": 2.09, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCN(CCN)C(CCO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 124.09, + "xlogp": -1.44, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCCCCNC(=O)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "O.O=C(O)CCNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO5", + "mw": 165.14, + "polararea": 118.13, + "xlogp": -1.69, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CC(=O)NCCOCCCCC(=O)O.CC(N)=O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O8", + "mw": 338.36, + "polararea": 176.25, + "xlogp": -1.05, + "heavycnt": 23, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "NC(CCCCCC(=O)NCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 129.72, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCCCCCN(CC(=O)O)C(C)C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 94.91, + "xlogp": 1.39, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=NN(CCCCCNC(=O)CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21N3O6", + "mw": 303.32, + "polararea": 136.37, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C1CNC1.CC(=O)C(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 103.7, + "xlogp": -0.27, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.5, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "CCCCCCCCC.O=C(O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O6", + "mw": 264.32, + "polararea": 111.9, + "xlogp": 3.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCCCCCC(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "O=C(O)CCCN(CCO)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 98.07, + "xlogp": 0.01, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCNC1CC(CCCC2(C(=O)O)CCC2)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO4", + "mw": 297.4, + "polararea": 86.63, + "xlogp": 2.64, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)=C(O)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O6", + "mw": 162.1, + "polararea": 115.06, + "xlogp": -1.04, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "O=C(O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CN1N=NNCC1C(CCCCCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N5O4", + "mw": 301.35, + "polararea": 126.62, + "xlogp": 1.09, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCc1nc(C)c(C(=O)C=C(CC(=O)O)C(=O)O)[nH]1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H14N2O5", + "mw": 266.25, + "polararea": 120.35, + "xlogp": 0.95, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCC(CC(=O)O)CN1CCC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO4", + "mw": 243.3, + "polararea": 77.84, + "xlogp": 1.28, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "CC(=O)C(=O)O.CC(=O)O.CCCS", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O5S", + "mw": 224.28, + "polararea": 91.67, + "xlogp": 1.08, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.N.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 144.6, + "xlogp": 0.9, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CCC.CCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25NO4", + "mw": 211.3, + "polararea": 100.62, + "xlogp": 1.81, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_024312_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_024312_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..2d11dffac8128dcefe572572bcabe6db0cf6915a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_024312_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CC(C)OCCC(=O)NCCCCCOCCCC(C(=O)O)C(=O)O,361.44,1.67,122.16,3,16 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,C=C(C=C(C(=O)O)C(=O)O)CC(C)CCCC,240.3,2.85,74.6,2,8 +4,1,NC(=O)CCN(CCC(=O)O)CC(=O)O,218.21,-1.28,120.93,3,8 +5,0,,0.0,0.0,0.0,0,0 +6,1,CC1C(CC(N)=O)C1[SH](OCCCCC(=O)O)C(=O)O,307.37,1.36,126.92,4,9 +7,0,C.CO.O=C(O)CNC(=O)O,167.16,-0.42,106.86,4,2 +8,0,CCOCCC(O)(CC1CCCCCN1C(=O)O)C(NO)OC(=O)O,364.4,1.46,148.79,5,9 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,C=C(C1CC(C(=O)O)C1)N(C(=O)CCCCC)C(CC(C)C)C(=O)O,353.46,3.52,94.91,2,11 +11,1,O=C(O)C(C(=O)O)C1CCC1,158.15,0.57,74.6,2,3 +12,0,CC#CC(CCCC)CCN(C(=O)O)C(=O)O,241.29,2.86,77.84,2,6 +13,0,C.CC.CCC.O=CO.O=CO,182.26,2.48,74.6,2,0 +14,0,CN(CNC(=O)O)C(=O)O,148.12,-0.18,89.87,3,2 +15,0,CCOC(CCn1ccc(C(=O)O)n1)CNC(=O)O,271.27,0.64,113.68,3,8 +16,0,CCC(=O)O.CCCCCC.O=C(O)CO,236.31,2.13,94.83,3,5 +17,1,CC(C)CCCCC(C(=O)O)C(=O)C(=O)O,230.26,1.56,91.67,2,8 +18,1,CC1CCC(C(N)=C(CCC(=O)O)C(=O)O)CC1,255.31,1.97,100.62,3,5 +19,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +20,1,COCC(CC(=O)O)(C(=O)O)c1ccccc1,238.24,1.13,83.83,2,6 +21,1,CCOC(C)=C(CCCCC(=O)O)CC(=O)O,244.29,2.42,83.83,2,9 +22,0,CC(=O)O.CCCCC(=O)O,162.18,1.35,74.6,2,3 +23,1,NC(=O)CCCCN(CCC(=O)O)CC(=O)O,246.26,-0.5,120.93,3,10 +24,0,CCC(CC)C(CCNC(=O)O)NC(=O)O,232.28,1.72,98.66,4,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,CCCN(CC(=O)O)CC(=O)NC(CC)C(=O)O,260.29,-0.24,106.94,3,9 +27,1,CC(CC(=O)O)=C(C)c1cn(CCC(=O)O)nn1,253.26,1.02,105.31,2,6 +28,1,CCOCC(OCCOC)=C(COCC(=O)O)C(=O)O,292.28,0.13,111.52,2,12 +29,1,CCCCCCC(C(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +30,0,CC(=O)O.O=CCOCC(=O)O,178.14,-0.62,100.9,2,4 +31,0,C.CCc1c[nH]nn1.O=CO.O=CO,205.21,0.4,116.17,3,1 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CCC(O)(C(=O)O)C(C)CC(=O)O,190.19,0.32,94.83,3,5 +34,1,CCCCCC(C(=O)O)=C(CCCN1CCC1)C(=O)O,283.37,2.52,77.84,2,10 +35,1,CC(=O)OCC(C(=O)O)C(C)(O)C(=O)O,220.18,-0.91,121.13,3,5 +36,1,O=C(O)CCCCCOCCC1CCC(C(=O)O)CC1,286.37,2.93,83.83,2,10 +37,1,CC(=C(CC(=O)O)C(=O)O)C1CC(O)C1,214.22,0.63,94.83,3,4 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,1,CCOCCOCc1[nH]c2ccc(C(=O)O)cc2cnoc1C(=O)O,350.33,2.23,134.88,3,8 +40,1,CCCCC(CC)(CC(=O)O)NCCCCCCC(=O)O,301.43,3.42,86.63,3,14 +41,0,CC.CC(=O)O.O=C(O)CCCOCCO,238.28,0.98,104.06,3,6 +42,1,O=C(O)CCCN1CC(C(=O)O)C1,187.19,-0.13,77.84,2,5 +43,1,O=C(O)CCCCCCCCCCCCCCC(=O)NCCC(=O)O,357.49,4.12,103.7,3,18 +44,0,CCC(C)N(C)C.O=CO.O=CO,193.24,0.75,77.84,2,2 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,N=C(CCCCCNC(=O)CCC(=O)O)CCC(=O)O,286.33,1.41,127.55,4,12 +47,1,CCCCCCN(CCCCC(=O)O)CC(=O)O,259.35,2.21,77.84,2,12 +48,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +49,0,CC(=O)O.CC(=O)O.CCCCCCCCCCOC,292.42,3.96,83.83,2,9 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCOC(=O)O,237.21,-0.02,114.32,3,9 +52,1,CCCC(CC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +53,0,C.CCC(=O)O.CCCC(=O)O,178.23,1.99,74.6,2,3 +54,0,C.CC.O=C(O)NO.O=CO,169.18,1.01,106.86,4,0 +55,0,NC(=O)O.NCNC(=O)O,151.12,-1.21,138.67,5,1 +56,1,CCC(C)(C)C(CCCC(=O)O)CCCC(=O)OC(C)C(=O)O,330.42,3.48,100.9,2,12 +57,1,COCCOCCOCCOCC(=CCC(=O)O)OCCCC(=O)O,364.39,0.92,120.75,2,18 +58,1,CCCCCN(CCCC(=O)O)CC(=O)O,231.29,1.43,77.84,2,10 +59,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +60,1,CCCN1CC(C(=O)O)CC(C(=O)O)C1,215.25,0.5,77.84,2,4 +61,1,NC(COCCOCCOCCOCCOC(=O)O)C(=O)O,325.31,-0.84,146.77,3,15 +62,1,CCCCC(CCC(=O)O)CCC(=O)O,216.28,2.52,74.6,2,9 +63,0,C=O.CC(=O)O.CCCC(=O)O,178.18,0.78,91.67,2,2 +64,1,NCCCN(CCCCCCCC(=O)O)CC(=O)O,274.36,1.15,103.86,3,13 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCNCC(CCCCCCCC(=O)O)CC(=O)O,273.37,2.5,86.63,3,13 +67,0,C.C.CCC.O=CO.O=CO,168.23,2.09,74.6,2,0 +68,1,CC(CCCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +69,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +70,1,CCN(CCN)C(CCO)(C(=O)O)C(=O)O,234.25,-1.44,124.09,4,8 +71,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +72,1,CCCCCCNC(=O)CC(CC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +73,0,O.O=C(O)CCNCC(=O)O,165.14,-1.69,118.13,3,5 +74,0,CC(=O)NCCOCCCCC(=O)O.CC(N)=O.O=C(O)CO,338.36,-1.05,176.25,5,9 +75,1,NC(CCCCCC(=O)NCC(=O)O)CC(=O)O,260.29,-0.06,129.72,4,10 +76,1,CCCCCCN(CC(=O)O)C(C)C(=O)CC(=O)O,273.33,1.39,94.91,2,11 +77,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +78,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,1,O=NN(CCCCCNC(=O)CCC(=O)O)CCC(=O)O,303.32,0.6,136.37,3,13 +81,0,C1CNC1.CC(=O)C(=O)O.CC(=O)O,205.21,-0.27,103.7,3,1 +82,1,O=C(O)CCCCCCC(=O)O,174.2,1.5,74.6,2,7 +83,0,CCCCCCCCC.O=C(O)O.O=CC(=O)O,264.32,3.25,111.9,3,7 +84,1,CCCCCCCC(CCCC(=O)O)CC(=O)O,258.36,3.69,74.6,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,O=C(O)CCCN(CCO)CCCC(=O)O,233.26,0.01,98.07,3,10 +87,1,CCCCCC(CCC(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +88,1,O=C(O)CCCNC1CC(CCCC2(C(=O)O)CCC2)C1,297.4,2.64,86.63,3,10 +89,1,O=C(O)C(C(=O)O)=C(O)CO,162.1,-1.04,115.06,4,3 +90,1,O=C(O)CC1CCC(C(=O)O)CC1,186.21,1.35,74.6,2,3 +91,0,CN1N=NNCC1C(CCCCCCNC(=O)O)C(=O)O,301.35,1.09,126.62,4,9 +92,1,CCc1nc(C)c(C(=O)C=C(CC(=O)O)C(=O)O)[nH]1,266.25,0.95,120.35,3,6 +93,1,NC(CCCC(=O)O)C(=O)O,161.16,-0.35,100.62,3,5 +94,1,CN(CC(=O)O)CC1CCC(C(=O)O)CC1,229.28,0.89,77.84,2,5 +95,1,CCCC(CC(=O)O)CN1CCC(C(=O)O)C1,243.3,1.28,77.84,2,7 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,0,CC(=O)C(=O)O.CC(=O)O.CCCS,224.28,1.08,91.67,3,2 +98,0,C.N.N.O=C(O)CCC(=O)O,168.19,0.9,144.6,4,3 +99,0,C.CCC.CCCN.O=CO.O=CO,211.3,1.81,100.62,3,1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_030057_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_030057_final.json new file mode 100644 index 0000000000000000000000000000000000000000..6e8d83c2c027022aa4b5bf6e63f048c52dd7b782 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_030057_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=CNCCCNC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 115.73, + "xlogp": -1.36, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O9", + "mw": 368.38, + "polararea": 136.02, + "xlogp": 0.94, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C1CCCCCC1)C(CCCCCN(C=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H33NO5", + "mw": 355.48, + "polararea": 94.91, + "xlogp": 3.4, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 98.15, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "O=C(O)CCCCCC(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 1.04, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCCN(CC)CC(N)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O4", + "mw": 260.33, + "polararea": 103.86, + "xlogp": 0.61, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCc1cc(NC(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO5", + "mw": 239.23, + "polararea": 95.86, + "xlogp": 1.66, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "O=C(O)CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 111.9, + "xlogp": -0.36, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCCCC(CNCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 112.65, + "xlogp": 0.27, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N3O4", + "mw": 233.27, + "polararea": 115.89, + "xlogp": 0.36, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCOC1CCCCC1NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 95.86, + "xlogp": 0.85, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19N3O4", + "mw": 257.29, + "polararea": 105.31, + "xlogp": 1.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 105.31, + "xlogp": 0.09, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CC.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "O=C(O)CC(C(=O)O)N1CCC(N2CCCCC2)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O4", + "mw": 284.36, + "polararea": 81.08, + "xlogp": 0.86, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CCCC(C=CCCCCCC(=O)O)C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O5", + "mw": 284.35, + "polararea": 91.67, + "xlogp": 3.04, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "O=C(O)CC(C(=O)O)=C1CCC(O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O5", + "mw": 214.22, + "polararea": 94.83, + "xlogp": 0.78, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 137.79, + "xlogp": 0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CCCCCCC1(CCC(CCC(=O)O)C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O4", + "mw": 298.42, + "polararea": 74.6, + "xlogp": 4.47, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.COCCC(=O)O.COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O7", + "mw": 240.25, + "polararea": 113.29, + "xlogp": -0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 151.34, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC1(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCNC(=O)CCCCNC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O5", + "mw": 288.34, + "polararea": 115.73, + "xlogp": 0.59, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 112.65, + "xlogp": -1.09, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.51, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOCCCC(OCCOCCOCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 19 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCNC(CCCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 95.86, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O7", + "mw": 322.4, + "polararea": 110.13, + "xlogp": 3.35, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "O=C(O)CCN1CNCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O4", + "mw": 216.24, + "polararea": 89.87, + "xlogp": -0.44, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCCC(N)=CCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 100.62, + "xlogp": 2.76, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.34, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 94.83, + "xlogp": 0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CNC(=O)CC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO9", + "mw": 339.34, + "polararea": 146.77, + "xlogp": -1.43, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCCCCC(=O)NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CC(C(=O)CC(=O)O)C1CN(C)CCN1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O5", + "mw": 272.3, + "polararea": 98.15, + "xlogp": -0.63, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCC(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCCOCCOCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.4, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C=O.CN.O=C(O)CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 146.79, + "xlogp": -2.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)CC(=O)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.38, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.48, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "O=C(O)CCCCNC(=O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.61, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)C(CCCCC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O4", + "mw": 300.44, + "polararea": 74.6, + "xlogp": 4.72, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(N)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O4", + "mw": 295.34, + "polararea": 104.45, + "xlogp": 1.51, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCCCC(=O)C(C(=O)O)C(=CCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20O6", + "mw": 272.3, + "polararea": 111.9, + "xlogp": 1.23, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCSC1CNC(=O)C1C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5S", + "mw": 251.3, + "polararea": 103.7, + "xlogp": 0.28, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC1(C(=O)O)CCNC(C(C)CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O4", + "mw": 244.29, + "polararea": 98.66, + "xlogp": -0.11, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "O=C(O)CC(CCS)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5S", + "mw": 221.23, + "polararea": 103.7, + "xlogp": -0.65, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO5", + "mw": 209.24, + "polararea": 106.86, + "xlogp": 0.61, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_030057_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_030057_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..fab03f25d6442db0432e3d40f4cfa4f702305fdc --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_030057_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1,361.39,0.12,131.39,3,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,O=CNCCCNC(CC(=O)O)C(=O)O,218.21,-1.36,115.73,4,9 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,0,CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O,368.38,0.94,136.02,3,15 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CC(C1CCCCCC1)C(CCCCCN(C=O)CC(=O)O)C(=O)O,355.48,3.4,94.91,2,12 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1,244.25,0.61,98.15,2,3 +13,0,C.C.CCCC.O=CO.O=CO,182.26,2.48,74.6,2,1 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,,0.0,0.0,0.0,0,0 +16,1,O=C(O)CCCCCC(=O)OCCC(=O)O,232.23,1.04,100.9,2,9 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CCCN(CC)CC(N)C(CCC(=O)O)C(=O)O,260.33,0.61,103.86,3,10 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCc1cc(NC(=O)O)ccc1C(=O)O,239.23,1.66,95.86,3,5 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,O=C(O)CCC(=O)O.O=CO,164.11,-0.36,111.9,3,3 +23,1,NCCCCCC(CNCC(=O)O)CC(=O)O,246.31,0.27,112.65,4,11 +24,0,CC(CCN)N(CCCNC(=O)O)C(=O)O,233.27,0.36,115.89,4,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,CCOC1CCCCC1NC(CC(=O)O)C(=O)O,259.3,0.85,95.86,3,7 +27,0,C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1,257.29,1.21,105.31,2,6 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,CCCCCCC(C(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,0,CCCn1ccnn1.O=CO.O=CO,203.2,0.09,105.31,2,2 +32,0,CC.O=C(O)CCC(=O)O,148.16,0.96,74.6,2,3 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,O=C(O)CC(C(=O)O)N1CCC(N2CCCCC2)CC1,284.36,0.86,81.08,2,5 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,CCCC(C=CCCCCCC(=O)O)C(=O)CC(=O)O,284.35,3.04,91.67,2,12 +37,1,O=C(O)CC(C(=O)O)=C1CCC(O)CC1,214.22,0.78,94.83,3,3 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1,360.36,0.35,137.79,4,2 +40,1,CCCCCCC1(CCC(CCC(=O)O)C(=O)O)CCC1,298.42,4.47,74.6,2,12 +41,0,CC(=O)O.COCCC(=O)O.COCCO,240.25,-0.18,113.29,3,5 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O,356.38,0.7,151.34,5,12 +44,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +45,1,CC1(C(C(=O)O)C(=O)O)CC1,158.15,0.57,74.6,2,3 +46,1,CCNC(=O)CCCCNC(CCCC(=O)O)C(=O)O,288.34,0.59,115.73,4,12 +47,1,CCC(CCCCCCCCC(=O)O)CC(=O)O,258.36,3.69,74.6,2,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CCCC(CC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CC.O=C(O)CO.O=CO,168.19,0.43,94.83,3,1 +55,0,NCCNC(=O)O.O=CO,150.13,-1.09,112.65,4,2 +56,1,CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O,336.38,1.51,111.52,2,14 +57,1,CCOCCCC(OCCOCCOCCOCCC(=O)O)C(=O)O,366.41,0.8,120.75,2,19 +58,1,CCNC(CCCCOCC(=O)O)C(=O)O,233.26,0.32,95.86,3,10 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,0,CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O,322.4,3.35,110.13,2,10 +62,1,O=C(O)CCN1CNCCCC1C(=O)O,216.24,-0.44,89.87,3,4 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,CCCC(N)=CCCC(CCC(=O)O)CCC(=O)O,271.36,2.76,100.62,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O,273.37,2.34,100.62,3,10 +67,0,C.C.CCO.O=CO.O=CO,170.2,0.67,94.83,3,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CNC(=O)CC(CCCC(=O)O)CCCC(=O)O,259.3,1.25,103.7,3,10 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,1,NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O,339.34,-1.43,146.77,3,17 +75,1,CCCCCCC(=O)NCC(CC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +76,1,CC(C(=O)CC(=O)O)C1CN(C)CCN1CC(=O)O,272.3,-0.63,98.15,2,6 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,CCC(CCCCC(=O)O)CC(=O)O,202.25,2.13,74.6,2,8 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,1,CCC(CCCOCCOCCC(=O)O)COCC(=O)O,306.36,1.4,102.29,2,15 +81,0,C=O.CN.O=C(O)CNC(=O)C(=O)O,208.17,-2.34,146.79,4,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)CC(=O)NC(=O)C(=O)O,259.26,0.38,120.77,3,7 +84,1,O=CCC(CCCCCCCC(=O)O)CC(=O)O,258.31,2.48,91.67,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,O=C(O)CCCCNC(=O)CCCC(=O)O,231.25,0.61,103.7,3,9 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,1,CCCCCCCC(C(=O)O)C(CCCCC)CC(=O)O,300.44,4.72,74.6,2,14 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(N)CC(CCC(=O)O)C(=O)O,189.21,0.29,100.62,3,6 +91,0,O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O,295.34,1.51,104.45,3,8 +92,1,CCCCCC(=O)C(C(=O)O)C(=CCCO)C(=O)O,272.3,1.23,111.9,3,10 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,CCSC1CNC(=O)C1C.O=CO.O=CO,251.3,0.28,103.7,3,2 +95,1,CNC1(C(=O)O)CCNC(C(C)CC(=O)O)C1,244.29,-0.11,98.66,4,5 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,O=C(O)CC(CCS)NC(=O)C(=O)O,221.23,-0.65,103.7,4,5 +98,0,C.C.N.O=C(O)CCC(=O)O,167.21,1.37,109.6,3,3 +99,0,C.CC(O)C(C)CNC(=O)O.O=CO,209.24,0.61,106.86,4,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_033610_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_033610_final.json new file mode 100644 index 0000000000000000000000000000000000000000..8849535f9c8f9e170fb5aa1ace37c0a17331f047 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_033610_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C1COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.13, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNC(=O)C=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO6", + "mw": 245.23, + "polararea": 112.93, + "xlogp": -0.38, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(NC(CC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 129.72, + "xlogp": -1.23, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCC(=O)C(COCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O8", + "mw": 292.28, + "polararea": 119.36, + "xlogp": -0.2, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "O=C(O)CCCCOCCOC(COCCC(=O)O)=C1CNC(=O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H25NO8", + "mw": 359.38, + "polararea": 131.39, + "xlogp": 0.54, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCN1CCN(C(=O)CCCCCCCNCC(=O)O)C(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31N3O5", + "mw": 357.45, + "polararea": 110.18, + "xlogp": 0.62, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCNC(=O)C(CCNC(=O)O)CNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17N3O5", + "mw": 247.25, + "polararea": 127.76, + "xlogp": -0.34, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.CC.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CC(C)C(=O)OC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)NCCOC(C)C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCC(NC(=O)O)c1cccc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO5", + "mw": 239.23, + "polararea": 95.86, + "xlogp": 1.34, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(C(=O)O)C(O)=C(C)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 94.83, + "xlogp": 2.57, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O5", + "mw": 248.28, + "polararea": 132.88, + "xlogp": -1.15, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 113.09, + "xlogp": 0.79, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CC(O)C1(C)CNCCN1C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 110.1, + "xlogp": -1.04, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "Cc1cn(CC(C(=O)O)C(C)C(C)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 105.31, + "xlogp": 0.64, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)C(CN1CCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCc1c[nH]nn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.17, + "xlogp": 0.16, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(OC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CNCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O5", + "mw": 290.36, + "polararea": 99.1, + "xlogp": 0.25, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCc1[nH]n(CCC(=O)O)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14N2O4", + "mw": 214.22, + "polararea": 95.32, + "xlogp": 0.94, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CCOCCCCC(O)C(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O6", + "mw": 290.36, + "polararea": 104.06, + "xlogp": 1.9, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)NCC(C)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO5", + "mw": 215.2, + "polararea": 103.7, + "xlogp": -0.0, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "O=C(O)NCC(COc1cccc(C(=O)O)c1)=C1CCOCCCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H22N2O6", + "mw": 350.37, + "polararea": 117.12, + "xlogp": 1.69, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC1(C=CCOCO)CCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O6", + "mw": 300.35, + "polararea": 104.06, + "xlogp": 2.03, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "COCCOC(CC(=O)O)C(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O7", + "mw": 236.22, + "polararea": 113.29, + "xlogp": -0.81, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCC(=O)O.CCC(N)=CN(C)CCOCCOC.N.O=C(O)CS", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H35N3O6S", + "mw": 385.53, + "polararea": 157.32, + "xlogp": 1.44, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 8, + "rotbonds": 10 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CNCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.16, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "O=C(O)CCCC(NCCCCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 106.86, + "xlogp": 1.62, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "COC(CCCOCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.53, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CC(=CC=COCC(=O)O)CC(O)COCCOC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O8", + "mw": 332.35, + "polararea": 122.52, + "xlogp": 0.8, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOCCOCC(C(=O)O)=C(CCC1CCOCC1)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O8", + "mw": 360.4, + "polararea": 111.52, + "xlogp": 1.69, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CC(=O)O.CCCCC(=O)O.CCCOC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O5", + "mw": 236.31, + "polararea": 83.83, + "xlogp": 2.39, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(CC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.06, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(COCC=O)C(CCCCOC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O7", + "mw": 318.37, + "polararea": 110.13, + "xlogp": 2.57, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=NCCC(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O6", + "mw": 276.29, + "polararea": 131.44, + "xlogp": -0.29, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCCNCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 86.63, + "xlogp": 2.65, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 106.1, + "xlogp": 0.63, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCCCCNC(=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -0.98, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "CCC=O.CCCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26O5", + "mw": 262.35, + "polararea": 91.67, + "xlogp": 3.12, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(C(=O)O)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCOCC(=O)O.CCOCCOCCOC.N.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H31NO9", + "mw": 345.39, + "polararea": 166.75, + "xlogp": 0.02, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 11 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)NCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 94.83, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "N.O=C(O)CCCCNC(=O)CCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O6", + "mw": 306.36, + "polararea": 147.93, + "xlogp": 1.18, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C=O.CN.O=C(O)CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 146.79, + "xlogp": -2.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NN=CCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8N2O5", + "mw": 176.13, + "polararea": 108.22, + "xlogp": 0.32, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)CC(=O)NC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CC(=O)O.CCCCCCCC(=O)OCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 100.9, + "xlogp": 2.07, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 112.93, + "xlogp": -0.54, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCOCC(C(=O)O)C(CCOCC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 93.06, + "xlogp": 2.41, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "NC(O)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 120.85, + "xlogp": -0.78, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "O=C(O)NC1CCCCCCCc2cn(nn2)C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20N4O4", + "mw": 296.33, + "polararea": 117.34, + "xlogp": 1.44, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "Cc1ccc(CCCCC(CC(=O)O)C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H20O4", + "mw": 264.32, + "polararea": 74.6, + "xlogp": 2.88, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CNC(=O)CCSC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5S", + "mw": 249.29, + "polararea": 103.7, + "xlogp": 0.17, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CNC(C)(CN1CC(NC(=O)O)CN1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N4O4", + "mw": 246.27, + "polararea": 113.93, + "xlogp": -1.49, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "C=C(C(=O)O)C(CS)C(C)=CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O4S", + "mw": 216.26, + "polararea": 74.6, + "xlogp": 1.2, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.N.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 144.6, + "xlogp": 0.9, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CCCO.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO5", + "mw": 213.27, + "polararea": 120.85, + "xlogp": 0.39, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_033610_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_033610_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..a1bee802c03ab4f73f94177d2d3b05b6d4812977 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_033610_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C1COC1,361.39,0.13,131.39,3,14 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNC(=O)C=C(C(=O)O)C(=O)O,245.23,-0.38,112.93,3,7 +4,1,CCC(NC(CC(=O)O)C(=O)O)C(N)=O,218.21,-1.23,129.72,4,7 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCC(=O)C(COCCOC(C)C(=O)O)C(=O)O,292.28,-0.2,119.36,2,12 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,1,O=C(O)CCCCOCCOC(COCCC(=O)O)=C1CNC(=O)C1,359.38,0.54,131.39,3,14 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CCN1CCN(C(=O)CCCCCCCNCC(=O)O)C(C(=O)O)C1,357.45,0.62,110.18,3,12 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CCNC(=O)C(CCNC(=O)O)CNC(=O)O,247.25,-0.34,127.76,5,7 +13,0,C.CC.CCC.O=CO.O=CO,182.26,2.48,74.6,2,0 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,,0.0,0.0,0.0,0,0 +16,1,CC(C)C(=O)OC(CCC(=O)O)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CC(C)NCCOC(C)C(OCC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCC(NC(=O)O)c1cccc(C(=O)O)c1,239.23,1.34,95.86,3,5 +21,1,CCC(C(=O)O)C(O)=C(C)CCCCC(=O)O,244.29,2.57,94.83,3,8 +22,0,CC.CCO.O=CO.O=CO,168.19,0.43,94.83,3,0 +23,1,NCCCC(O)C(CCNCC(=O)O)C(=O)O,248.28,-1.15,132.88,5,10 +24,0,CC(CCN)N(CCCOC(=O)O)C(=O)O,234.25,0.79,113.09,3,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,CC(O)C1(C)CNCCN1C(CC(=O)O)C(=O)O,260.29,-1.04,110.1,4,5 +27,1,Cc1cn(CC(C(=O)O)C(C)C(C)C(=O)O)nn1,255.27,0.64,105.31,2,6 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,O=C(O)C(CN1CCCC1)C(=O)O,187.19,-0.13,77.84,2,4 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,0,CCCc1c[nH]nn1.O=CO.O=CO,203.2,0.16,116.17,3,2 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(OC(=O)O)C(CC=O)C(=O)O,190.15,0.36,100.9,2,5 +34,1,CNCCCCCN(CCOCC(=O)O)CCC(=O)O,290.36,0.25,99.1,3,14 +35,1,CCCc1[nH]n(CCC(=O)O)c1C(=O)O,214.22,0.94,95.32,3,6 +36,1,CCOCCCCC(O)C(CCCC(=O)O)CC(=O)O,290.36,1.9,104.06,3,13 +37,1,CC(=O)NCC(C)=C(CC(=O)O)C(=O)O,215.2,-0.0,103.7,3,5 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,O=C(O)NCC(COc1cccc(C(=O)O)c1)=C1CCOCCCN1,350.37,1.69,117.12,4,6 +40,1,O=C(O)CCC(CCC1(C=CCOCO)CCC1)C(=O)O,300.35,2.03,104.06,3,11 +41,1,COCCOC(CC(=O)O)C(CO)C(=O)O,236.22,-0.81,113.29,3,9 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,0,CCC(=O)O.CCC(N)=CN(C)CCOCCOC.N.O=C(O)CS,385.53,1.44,157.32,5,10 +44,1,CNCC(CCC(=O)O)CC(=O)O,189.21,0.16,86.63,3,7 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,O=C(O)CCCC(NCCCCCCCCO)C(=O)O,289.37,1.62,106.86,4,14 +47,1,COC(CCCOCCCCC(=O)O)CC(=O)O,262.3,1.53,93.06,2,12 +48,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,1,CC(CCC(=O)O)CC(=O)O,160.17,0.96,74.6,2,5 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,1,CC(=CC=COCC(=O)O)CC(O)COCCOC(C)C(=O)O,332.35,0.8,122.52,3,13 +57,1,CCOCCOCC(C(=O)O)=C(CCC1CCOCC1)OCC(=O)O,360.4,1.69,111.52,2,13 +58,0,CC(=O)O.CCCCC(=O)O.CCCOC,236.31,2.39,83.83,2,5 +59,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +60,1,CC(CC(CCC(=O)O)C(=O)O)C(N)=O,217.22,0.06,117.69,3,7 +61,1,CCC(COCC=O)C(CCCCOC(=O)O)CCC(=O)O,318.37,2.57,110.13,2,14 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=NCCC(CCC(=O)O)OCC(=O)O,276.29,-0.29,131.44,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,O=C(O)CCCCCCCCCCNCCC(=O)O,273.37,2.65,86.63,3,14 +67,0,C.CCC.O.O=CO.O=CO,170.2,0.63,106.1,2,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCCCCNC(=O)CC(C(=O)O)C(=O)O,232.24,-0.98,129.72,4,8 +71,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +72,0,CCC=O.CCCC(=O)O.CCCCCC(=O)O,262.35,3.12,91.67,2,7 +73,1,CC(C(=O)O)C(O)CC(=O)O,162.14,-0.46,94.83,3,4 +74,0,CCOCC(=O)O.CCOCCOCCOC.N.O=C(O)CO,345.39,0.02,166.75,4,11 +75,1,CCC(CC(=O)O)C(=O)NCCCCCC(=O)O,259.3,1.25,103.7,3,10 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)=C(C(=O)O)C(=O)O,146.1,-0.01,94.83,3,2 +78,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,N.O=C(O)CCCCNC(=O)CCCCCOCC(=O)O,306.36,1.18,147.93,4,13 +81,0,C=O.CN.O=C(O)CNC(=O)C(=O)O,208.17,-2.34,146.79,4,2 +82,0,O=C(O)NN=CCCOC(=O)O,176.13,0.32,108.22,3,4 +83,1,CCC(CCCC(=O)O)CC(=O)NC(C)C(=O)O,259.3,1.25,103.7,3,9 +84,0,CC(=O)O.CCCCCCCC(=O)OCC(=O)O,262.3,2.07,100.9,2,8 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,O=C(O)CCCC(=O)NCCOCC(=O)O,233.22,-0.54,112.93,3,9 +87,1,CCCCCC(CCC(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +88,1,CCCCCOCC(C(=O)O)C(CCOCC)CC(=O)O,304.38,2.41,93.06,2,14 +89,1,CCCOC(C(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +90,1,NC(O)CC(CCC(=O)O)C(=O)O,191.18,-0.78,120.85,4,6 +91,0,O=C(O)NC1CCCCCCCc2cn(nn2)C1C(=O)O,296.33,1.44,117.34,3,2 +92,1,Cc1ccc(CCCCC(CC(=O)O)C(=O)O)cc1,264.32,2.88,74.6,2,8 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,1,CNC(=O)CCSC(CC(=O)O)CC(=O)O,249.29,0.17,103.7,3,8 +95,0,CNC(C)(CN1CC(NC(=O)O)CN1)C(=O)O,246.27,-1.49,113.93,5,5 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,C=C(C(=O)O)C(CS)C(C)=CC(=O)O,216.26,1.2,74.6,3,5 +98,0,C.N.N.O=C(O)CCC(=O)O,168.19,0.9,144.6,4,3 +99,0,C.CCCO.CCN.O=CO.O=CO,213.27,0.39,120.85,4,1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_035725_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_035725_final.json new file mode 100644 index 0000000000000000000000000000000000000000..9b313fcbd39fd272fde91f2a1512b47b30df9fa2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_035725_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC1COCC(C(CO)CCCCC(C(=O)O)C(=O)O)OC1CC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O8", + "mw": 360.4, + "polararea": 130.36, + "xlogp": 0.95, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(NC(CC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 129.72, + "xlogp": -1.23, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCC(O)C(COC(C)C(=O)O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 122.52, + "xlogp": -0.27, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CC.CC(=O)O.CCONN1CCOCCOCCOCC1.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H34N2O8", + "mw": 370.44, + "polararea": 126.79, + "xlogp": 0.63, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 3 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCCCC(CN)C(=O)N(CCC1CCC(C(=O)O)CC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 120.93, + "xlogp": 1.95, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CC(C)CCN(C(=O)O)N(C=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 98.15, + "xlogp": 0.86, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O4", + "mw": 184.28, + "polararea": 74.6, + "xlogp": 2.73, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)NCCOC(C)C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "NOCCNC(=O)O.O=CO.c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 121.88, + "xlogp": 0.53, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "O=C(O)NCCCC1=C(OCCNC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 107.89, + "xlogp": 0.98, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 106.1, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O5", + "mw": 248.28, + "polararea": 132.88, + "xlogp": -1.15, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 113.09, + "xlogp": 0.79, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3O4", + "mw": 259.31, + "polararea": 105.31, + "xlogp": 1.57, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)C(CN1CCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "O=CCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "O=C(O)CC(Cn1ccnn1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9N3O4", + "mw": 199.17, + "polararea": 105.31, + "xlogp": -0.55, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(OC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCN(CCN(CO)CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O5", + "mw": 290.36, + "polararea": 101.31, + "xlogp": 0.29, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "COC(C)NN(COC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 108.33, + "xlogp": -0.48, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(OCCCO)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 104.06, + "xlogp": 0.22, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCOCC(OCC(C)=C1CCCCN1CCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O6", + "mw": 358.44, + "polararea": 108.33, + "xlogp": 1.91, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCOCCC1CO2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O6", + "mw": 300.35, + "polararea": 93.06, + "xlogp": 1.92, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.COCCC(=O)O.COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O7", + "mw": 240.25, + "polararea": 113.29, + "xlogp": -0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(=CNC(COCCOCCCN)=C(O)C(=O)O)NCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27N3O7", + "mw": 361.4, + "polararea": 163.37, + "xlogp": -0.26, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(C)C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC1(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCCCCCCC(O)C(COC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 130.08, + "xlogp": 0.79, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "COC(COCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.53, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCc1ccc(OCC(=O)O)c(OCC(=O)OCC(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H18O8", + "mw": 326.3, + "polararea": 119.36, + "xlogp": 1.11, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOC1=C(COCCOCCOCC(=O)O)OCC(C(=O)O)=C1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O9", + "mw": 360.36, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOC(COCC(=O)O)=C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.87, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "O=C(O)CC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.7, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCCCCC=O.CCCCCCCCC(=O)O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32O6", + "mw": 320.43, + "polararea": 111.9, + "xlogp": 4.81, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "O=C(O)CCN1CNCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O4", + "mw": 216.24, + "polararea": 89.87, + "xlogp": -0.44, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=NCCC(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O6", + "mw": 276.29, + "polararea": 131.44, + "xlogp": -0.29, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCCOC(CCOCCC(=O)O)C(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO6", + "mw": 277.32, + "polararea": 119.08, + "xlogp": 0.47, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.C.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H22O5", + "mw": 174.24, + "polararea": 106.1, + "xlogp": 1.12, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 132.88, + "xlogp": -1.54, + "heavycnt": 16, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)CCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.7, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "CCCC(=O)O.CCCCCC(=O)O.CNC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25NO5", + "mw": 263.33, + "polararea": 103.7, + "xlogp": 1.88, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(C(=O)O)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO9", + "mw": 341.36, + "polararea": 155.75, + "xlogp": -0.21, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 16 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "NC(=O)CC(CCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 117.69, + "xlogp": 1.38, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)COCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO6", + "mw": 273.29, + "polararea": 104.14, + "xlogp": -0.16, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC.O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 106.1, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.CCCCCOCCNCCC(=O)O.COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31NO6", + "mw": 309.4, + "polararea": 105.09, + "xlogp": 1.61, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CNC(=O)N(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8N2O6", + "mw": 204.14, + "polararea": 124.01, + "xlogp": -1.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NN=CCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8N2O5", + "mw": 176.13, + "polararea": 108.22, + "xlogp": 0.32, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 123.93, + "xlogp": -0.03, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CNC(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O7", + "mw": 234.2, + "polararea": 110.13, + "xlogp": -0.11, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CNCCCOCC(C(=O)O)C(CC(=O)O)OC1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.36, + "polararea": 105.09, + "xlogp": 0.73, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "O=C(O)C(OCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 104.06, + "xlogp": -1.47, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "O=C(O)CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 111.9, + "xlogp": 0.03, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCCCCC=O.NNCCCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H29N3O5", + "mw": 307.39, + "polararea": 141.75, + "xlogp": 1.35, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "Cc1ccc(OCCC=C(CC(=O)O)C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H16O5", + "mw": 264.28, + "polararea": 83.83, + "xlogp": 2.25, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "O=C(O)C#CCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H6O5", + "mw": 158.11, + "polararea": 94.83, + "xlogp": -1.09, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)CCC1CC2C(=O)NC(C(=O)O)C12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13NO5", + "mw": 227.22, + "polararea": 103.7, + "xlogp": -0.31, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O5", + "mw": 248.28, + "polararea": 118.89, + "xlogp": -1.14, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)C(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O5S", + "mw": 218.23, + "polararea": 91.67, + "xlogp": 0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(CN)C1CO1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO5", + "mw": 209.24, + "polararea": 113.15, + "xlogp": 0.02, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_035725_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_035725_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..57a2064266d84697b52ed8d46b3b15d05e8a5a2b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_035725_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CC1COCC(C(CO)CCCCC(C(=O)O)C(=O)O)OC1CC=O,360.4,0.95,130.36,3,11 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,CCC(NC(CC(=O)O)C(=O)O)C(N)=O,218.21,-1.23,129.72,4,7 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCC(O)C(COC(C)C(=O)O)OC(C)C(=O)O,294.3,-0.27,122.52,3,11 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,0,CC.CC(=O)O.CCONN1CCOCCOCCOCC1.O=CO,370.44,0.63,126.79,3,3 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CCCCC(CN)C(=O)N(CCC1CCC(C(=O)O)CC1)CC(=O)O,356.46,1.95,120.93,3,11 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,1,CC(C)CCN(C(=O)O)N(C=O)CCC(=O)O,246.26,0.86,98.15,2,8 +13,0,C.C.CC.CC.O=CO.O=CO,184.28,2.73,74.6,2,0 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CC(C)NCCOC(C)C(OCC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,NOCCNC(=O)O.O=CO.c1ccccc1,244.25,0.53,121.88,4,3 +21,0,O=C(O)NCCCC1=C(OCCNC(=O)O)C1,244.25,0.98,107.89,4,8 +22,0,CCC(=O)O.CCC(=O)O.O,166.17,0.14,106.1,2,2 +23,1,NCCCC(O)C(CCNCC(=O)O)C(=O)O,248.28,-1.15,132.88,5,10 +24,0,CC(CCN)N(CCCOC(=O)O)C(=O)O,234.25,0.79,113.09,3,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1,259.31,1.57,105.31,2,3 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,O=C(O)C(CN1CCCC1)C(=O)O,187.19,-0.13,77.84,2,4 +30,1,O=CCC(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,6 +31,1,O=C(O)CC(Cn1ccnn1)C(=O)O,199.17,-0.55,105.31,2,5 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(OC(=O)O)C(CC=O)C(=O)O,190.15,0.36,100.9,2,5 +34,1,CCCCCCN(CCN(CO)CC(=O)O)CC(=O)O,290.36,0.29,101.31,3,13 +35,1,COC(C)NN(COC(=O)O)CC(=O)O,222.2,-0.48,108.33,3,7 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(OCCCO)=C(CC(=O)O)C(=O)O,218.2,0.22,104.06,3,7 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,CCOCC(OCC(C)=C1CCCCN1CCCNC(=O)O)C(=O)O,358.44,1.91,108.33,3,11 +40,1,O=C(O)CCC(CCC12CCCOCCC1CO2)C(=O)O,300.35,1.92,93.06,2,7 +41,0,CC(=O)O.COCCC(=O)O.COCCO,240.25,-0.18,113.29,3,5 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,CC(=CNC(COCCOCCCN)=C(O)C(=O)O)NCCC(=O)O,361.4,-0.26,163.37,6,15 +44,1,CN(C)C(CCC(=O)O)CC(=O)O,189.21,0.26,77.84,2,6 +45,1,CC1(C(C(=O)O)C(=O)O)CC1,158.15,0.57,74.6,2,3 +46,1,CCCCCCCC(O)C(COC(N)C(=O)O)C(=O)O,291.34,0.79,130.08,4,12 +47,1,COC(COCCCCCCC(=O)O)CC(=O)O,262.3,1.53,93.06,2,12 +48,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CC.O=C(O)CO.O=CO,168.19,0.43,94.83,3,1 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,1,CCCc1ccc(OCC(=O)O)c(OCC(=O)OCC(=O)O)c1,326.3,1.11,119.36,2,10 +57,1,CCOC1=C(COCCOCCOCC(=O)O)OCC(C(=O)O)=C1C,360.36,0.8,120.75,2,13 +58,1,CCOC(COCC(=O)O)=C(C)CC(=O)O,232.23,0.87,93.06,2,8 +59,1,O=C(O)CC(O)CC(=O)O,148.11,-0.7,94.83,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,0,CCCCCC=O.CCCCCCCCC(=O)O.O=C(O)O,320.43,4.81,111.9,3,11 +62,1,O=C(O)CCN1CNCCCC1C(=O)O,216.24,-0.44,89.87,3,4 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=NCCC(CCC(=O)O)OCC(=O)O,276.29,-0.29,131.44,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCCOC(CCOCCC(=O)O)C(N)CC(=O)O,277.32,0.47,119.08,3,12 +67,0,C.C.C.C.O.O=CO.O=CO,174.24,1.12,106.1,2,0 +68,1,CCC(C(=O)O)C(C)C(=O)O,160.17,0.82,74.6,2,4 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(O)CCNCCC(C(=O)O)C(=O)O,234.25,-1.54,132.88,5,9 +71,1,O=C(O)CCC(O)C(=O)O,148.11,-0.7,94.83,3,4 +72,0,CCCC(=O)O.CCCCCC(=O)O.CNC=O,263.33,1.88,103.7,3,7 +73,1,CC(C(=O)O)C(O)CC(=O)O,162.14,-0.46,94.83,3,4 +74,0,CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N,341.36,-0.21,155.75,3,16 +75,1,NC(=O)CC(CCCCCCC(=O)O)CC(=O)O,259.3,1.38,117.69,3,11 +76,1,O=C(O)COCCN1CCC(C(=O)CC(=O)O)CC1,273.29,-0.16,104.14,2,8 +77,0,CC.O.O=C(O)CC(=O)O,152.15,-0.25,106.1,2,2 +78,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,C.CCCCCOCCNCCC(=O)O.COCC(=O)O,309.4,1.61,105.09,3,12 +81,1,CNC(=O)N(CC(=O)O)C(=O)C(=O)O,204.14,-1.68,124.01,3,2 +82,0,O=C(O)NN=CCCOC(=O)O,176.13,0.32,108.22,3,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(O)C(=O)O,261.27,-0.03,123.93,4,9 +84,1,O=CNC(CCCCCCCC(=O)O)CC(=O)O,259.3,1.39,103.7,3,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,O=C(O)CCCC(=O)OCCOCC(=O)O,234.2,-0.11,110.13,2,9 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,1,CNCCCOCC(C(=O)O)C(CC(=O)O)OC1CCC1,303.36,0.73,105.09,3,12 +89,1,O=C(O)C(OCCO)C(=O)O,164.11,-1.47,104.06,3,5 +90,1,O=C(O)CCC(CC(=O)O)C(=O)O,190.15,0.03,111.9,3,6 +91,0,CCCCCCC=O.NNCCCCNC(=O)O.O=CO,307.39,1.35,141.75,5,10 +92,1,Cc1ccc(OCCC=C(CC(=O)O)C(=O)O)cc1,264.28,2.25,83.83,2,7 +93,1,O=C(O)C#CCC(O)C(=O)O,158.11,-1.09,94.83,3,2 +94,1,O=C(O)CCC1CC2C(=O)NC(C(=O)O)C12,227.22,-0.31,103.7,3,4 +95,1,CNC(C)(CCNCC(O)CC(=O)O)C(=O)O,248.28,-1.14,118.89,5,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)C(CS)C(=O)C(=O)O,218.23,0.22,91.67,3,5 +98,0,C.CN.O=C(O)CCC(=O)O,165.19,0.15,100.62,3,3 +99,0,C.CC(CN)C1CO1.O=CO.O=CO,209.24,0.02,113.15,3,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_040904_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_040904_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d5ee6d64d39ee4bcd813a46be5c3eceb94e11cd2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_040904_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCCOCCOCCN1CCNCC1C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32N2O6", + "mw": 360.45, + "polararea": 108.33, + "xlogp": 0.66, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCCCCOCC(OC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 1.26, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "NC(=O)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.21, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CC(C)(CCOCCOCC(=O)O)C(=O)O.CN.CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO7", + "mw": 297.35, + "polararea": 139.31, + "xlogp": -0.21, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CCNC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO5", + "mw": 167.16, + "polararea": 106.86, + "xlogp": -0.42, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOCCOCCCC(=O)O.CCOCCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32O9", + "mw": 368.42, + "polararea": 120.75, + "xlogp": 1.05, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.NCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO4", + "mw": 193.24, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "CCCCCC.N=Nc1ccc(OC2COC2C(=O)O)cc1.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H26N2O6", + "mw": 354.4, + "polararea": 129.27, + "xlogp": 3.87, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "C1CC2CC12.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "C.NCCCC(=O)O.O=C(O)C1COCCO1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO6", + "mw": 251.28, + "polararea": 119.08, + "xlogp": -0.07, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.CC(=O)O.CCCC.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.CCCC.COc1ccccc1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O5", + "mw": 274.36, + "polararea": 83.83, + "xlogp": 3.54, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)N(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.42, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CC(=O)O.CCOCCCC(=O)O.NC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO6", + "mw": 237.25, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "O=C(O)CCC(C(=O)O)C(CCCO)CCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 115.06, + "xlogp": 0.71, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CNC=C(COCCN)N=N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18N4O5", + "mw": 250.25, + "polararea": 158.09, + "xlogp": -0.54, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.CC.O=C(O)C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 94.83, + "xlogp": 0.18, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "O=C(O)CCCCCC(=O)NCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 1.0, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C.CC.O=C(O)CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O6", + "mw": 238.28, + "polararea": 111.9, + "xlogp": 2.08, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CCCNC(C)=O.CCO.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO6", + "mw": 265.31, + "polararea": 123.93, + "xlogp": 0.47, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "CCC(CC)C(=O)O.CCCCOCC.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O6", + "mw": 294.39, + "polararea": 104.06, + "xlogp": 2.39, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)OCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O6", + "mw": 178.14, + "polararea": 100.9, + "xlogp": -0.27, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.Cc1cn(C)nn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15N3O4", + "mw": 205.21, + "polararea": 105.31, + "xlogp": 0.16, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCNC(O)C(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO6", + "mw": 193.16, + "polararea": 127.09, + "xlogp": -2.19, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "COCCOC(C(=O)O)=C(C(=O)O)N1CCCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O6", + "mw": 288.3, + "polararea": 108.33, + "xlogp": -0.67, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCC(=O)O.CCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 94.83, + "xlogp": 1.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CC(CCCCCCC(CCO)C(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O6", + "mw": 290.36, + "polararea": 115.06, + "xlogp": 1.49, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCN(C(C)=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 94.91, + "xlogp": 0.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CCCCNC(=CCCCCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO4", + "mw": 299.41, + "polararea": 86.63, + "xlogp": 3.55, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC=O.CCC.CCOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O6", + "mw": 238.28, + "polararea": 100.9, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCCCO.CCN.CCOCCSCC(=O)O.NCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H38N2O6S", + "mw": 386.56, + "polararea": 156.1, + "xlogp": 1.39, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CCCNC(=O)O.CCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.21, + "polararea": 106.86, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CC(=O)NCCCCN.CCC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23N3O6", + "mw": 293.32, + "polararea": 172.81, + "xlogp": -1.1, + "heavycnt": 20, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCCCCCC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26O5", + "mw": 262.35, + "polararea": 91.67, + "xlogp": 3.12, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCCOC(CCCC(=O)O)C1CCCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 93.06, + "xlogp": 2.06, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(O)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 94.83, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "O=C(O)CCCCC(C(=O)O)C1CCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.C=CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 91.67, + "xlogp": 0.16, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "C.O=C(O)C1COCCOCCO1.O=C(O)CCOCCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O9", + "mw": 340.37, + "polararea": 131.75, + "xlogp": -0.0, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "O=C(O)NCCOCCn1nnc2c1C#CCOCCOC2.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H20N4O7", + "mw": 356.34, + "polararea": 145.03, + "xlogp": -0.84, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "C=C(CC(C)CCC(=O)O)NCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 86.63, + "xlogp": 1.46, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "N.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 126.67, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "NC(=O)CC(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.21, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "CCC(=O)O.CCCNCCC(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22N2O4", + "mw": 222.28, + "polararea": 121.63, + "xlogp": 1.1, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CC(=O)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCCCCC1CC1.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O5", + "mw": 278.39, + "polararea": 106.1, + "xlogp": 3.11, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "CC.CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CC(=O)O.CCCCC(=O)NCC.NCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H26N2O5", + "mw": 278.35, + "polararea": 129.72, + "xlogp": 0.82, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 94.83, + "xlogp": 0.92, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCN(CCO)CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 98.07, + "xlogp": -0.13, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCNC(CO)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 116.09, + "xlogp": -0.46, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "C.CC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO5", + "mw": 169.18, + "polararea": 132.12, + "xlogp": -1.07, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.C1COCCOCCO1.O=C(O)NCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H29NO9", + "mw": 343.37, + "polararea": 143.78, + "xlogp": -0.35, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "Nc1cc(CCCCC(=O)O)ccc1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H17NO4", + "mw": 251.28, + "polararea": 100.62, + "xlogp": 1.69, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=CCNC(=O)CCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO6", + "mw": 273.28, + "polararea": 120.77, + "xlogp": 0.43, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCC(CO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CC(=O)NCCCCCNCCCC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 115.73, + "xlogp": 0.76, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CC(=O)O.CN.NC(=O)C=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 160.78, + "xlogp": -1.96, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.NCC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO5", + "mw": 179.17, + "polararea": 117.69, + "xlogp": -0.67, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "CCCCCCCCCO.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O6", + "mw": 264.32, + "polararea": 111.9, + "xlogp": 1.7, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CC(=O)O.CC(C)OC(=O)CCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O7", + "mw": 264.27, + "polararea": 110.13, + "xlogp": 0.91, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCCCC(CCC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 1.47, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "CC.O=C(O)NCCCCCCNCC1CCC1.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H32N2O4", + "mw": 304.43, + "polararea": 98.66, + "xlogp": 2.93, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.CCC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO4", + "mw": 193.24, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCNCC.NC(=O)CCCCCC(=O)O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H29N3O5", + "mw": 307.39, + "polararea": 155.74, + "xlogp": 1.14, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCC(CCCN(C)CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 77.84, + "xlogp": 2.45, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.CC#CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "C=NC=CC=CSCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13NO4S", + "mw": 243.28, + "polararea": 86.96, + "xlogp": 1.62, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CC(CNCCC(=O)O)CN1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O4", + "mw": 244.29, + "polararea": 89.87, + "xlogp": -0.3, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "C=C(C=CC(=CC(=O)O)OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H10O5", + "mw": 198.17, + "polararea": 83.83, + "xlogp": 0.8, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CC.CNOCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18N2O5", + "mw": 210.23, + "polararea": 107.89, + "xlogp": 0.13, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_040904_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_040904_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..05c6bfacf9b49c12e8940be716c1f4c7185795a7 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_040904_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCCCCCOCCOCCN1CCNCC1C(C(=O)O)C(=O)O,360.45,0.66,108.33,3,14 +2,0,CCC(=O)O.CCC(=O)O,148.16,0.96,74.6,2,2 +3,1,CCCCCOCC(OC)=C(C(=O)O)C(=O)O,246.26,1.26,93.06,2,9 +4,1,NC(=O)C(CCCCC(=O)O)CC(=O)O,217.22,0.21,117.69,3,8 +5,0,,0.0,0.0,0.0,0,0 +6,0,CC(C)(CCOCCOCC(=O)O)C(=O)O.CN.CO,297.35,-0.21,139.31,4,9 +7,0,CCNC(=O)O.CO.O=CO,167.16,-0.42,106.86,4,1 +8,0,CCOCCOCCCC(=O)O.CCOCCOCCOCC(=O)O,368.42,1.05,120.75,2,17 +9,0,C.CC(=O)O.NCCCCC(=O)O,193.24,0.93,100.62,3,4 +10,0,CCCCCC.N=Nc1ccc(OC2COC2C(=O)O)cc1.O=CO,354.4,3.87,129.27,3,7 +11,0,C1CC2CC12.O=CO.O=CO,160.17,0.82,74.6,2,0 +12,0,C.NCCCC(=O)O.O=C(O)C1COCCO1,251.28,-0.07,119.08,3,4 +13,0,C.CC(=O)O.CCCC.O=CO,180.24,2.23,74.6,2,1 +14,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +15,0,C.CCCC.COc1ccccc1.O=CO.O=CO,274.36,3.54,83.83,2,2 +16,1,CC(CCC(=O)O)C(=O)N(C)CCC(=O)O,231.25,0.42,94.91,2,7 +17,0,CC(=O)O.CCOCCCC(=O)O.NC=O,237.25,0.08,126.92,3,5 +18,1,O=C(O)CCC(C(=O)O)C(CCCO)CCCO,262.3,0.71,115.06,4,11 +19,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +20,0,CNC=C(COCCN)N=N.O=CO.O=CO,250.25,-0.54,158.09,5,6 +21,0,,0.0,0.0,0.0,0,0 +22,0,C.CC.O=C(O)C(O)C(=O)O,166.17,0.18,94.83,3,2 +23,1,O=C(O)CCCCCC(=O)NCCCC(=O)O,245.27,1.0,103.7,3,10 +24,0,C.CC.O=C(O)CCCCC(=O)O.O=CO,238.28,2.08,111.9,3,5 +25,0,,0.0,0.0,0.0,0,0 +26,0,CCCNC(C)=O.CCO.O=C(O)CCC(=O)O,265.31,0.47,123.93,4,5 +27,0,,0.0,0.0,0.0,0,0 +28,0,CCC(CC)C(=O)O.CCCCOCC.O=C(O)CO,294.39,2.39,104.06,3,8 +29,1,O=CCCCCC(C(=O)O)C(=O)O,188.18,0.53,91.67,2,7 +30,0,CC(=O)O.CC(=O)OCC(=O)O,178.14,-0.27,100.9,2,2 +31,0,C.Cc1cn(C)nn1.O=CO.O=CO,205.21,0.16,105.31,2,0 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CCNC(O)C(O)(C(=O)O)C(=O)O,193.16,-2.19,127.09,5,5 +34,1,COCCOC(C(=O)O)=C(C(=O)O)N1CCCNCC1,288.3,-0.67,108.33,3,7 +35,0,CC(C)C(=O)O.CCC(=O)O.CCCO,222.28,1.6,94.83,3,3 +36,1,CC(CCCCCCC(CCO)C(=O)O)C(O)C(=O)O,290.36,1.49,115.06,4,12 +37,1,CCCN(C(C)=O)C(CC(=O)O)C(=O)O,217.22,0.17,94.91,2,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,,0.0,0.0,0.0,0,0 +40,1,CCCCNC(=CCCCCCC(=O)O)CCCC(=O)O,299.41,3.55,86.63,3,14 +41,0,CC=O.CCC.CCOCC(=O)O.O=CO,238.28,1.43,100.9,2,3 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,0,CCCCO.CCN.CCOCCSCC(=O)O.NCCCC(=O)O,386.56,1.39,156.1,5,11 +44,0,CCCNC(=O)O.CCO.O=CO,195.21,0.36,106.86,4,2 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CC(=O)NCCCCN.CCC(=O)O.NC(=O)C(=O)O,293.32,-1.1,172.81,5,5 +47,0,CC(=O)O.CCC(=O)O.CCCCCCCC=O,262.35,3.12,91.67,2,7 +48,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +49,1,O=C(O)CCCOC(CCCC(=O)O)C1CCCCO1,288.34,2.06,93.06,2,10 +50,1,CC(O)=C(C(=O)O)C(=O)O,146.1,-0.01,94.83,3,2 +51,1,O=C(O)CCCCC(C(=O)O)C1CCCC1,228.29,2.52,74.6,2,7 +52,0,CC(=O)O.CCCCC(=O)O,162.18,1.35,74.6,2,3 +53,0,C.CC(=O)O.CCCCC(=O)O,178.23,1.99,74.6,2,3 +54,0,C.C=CC(=O)O.O=CC(=O)O,162.14,0.16,91.67,2,2 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,0,C.O=C(O)C1COCCOCCO1.O=C(O)CCOCCCO,340.37,-0.0,131.75,3,7 +57,0,O=C(O)NCCOCCn1nnc2c1C#CCOCCOC2.O=CO,356.34,-0.84,145.03,3,6 +58,1,C=C(CC(C)CCC(=O)O)NCCC(=O)O,229.28,1.46,86.63,3,9 +59,0,N.O=CCC(=O)O.O=CO,151.12,-0.48,126.67,3,2 +60,1,NC(=O)CC(CCCC(=O)O)CC(=O)O,217.22,0.21,117.69,3,8 +61,0,,0.0,0.0,0.0,0,0 +62,0,CCC(=O)O.CCCNCCC(=O)O.N,222.28,1.1,121.63,4,6 +63,1,CC(=O)C(CCC(=O)O)C(=O)O,174.15,0.14,91.67,2,5 +64,0,CC(=O)O.CCC(=O)O.CCCCCCC1CC1.O,278.39,3.11,106.1,2,6 +65,0,CC.CC(=O)O.CC(=O)O,150.17,1.21,74.6,2,0 +66,0,CC(=O)O.CCCCC(=O)NCC.NCCC(=O)O,278.35,0.82,129.72,4,6 +67,0,C.C.C.CO.O=CO.O=CO,172.22,0.92,94.83,3,0 +68,0,CC.CC(=O)O.CCC(=O)O,164.2,1.6,74.6,2,1 +69,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +70,1,CCN(CCO)CCCC(C(=O)O)C(=O)O,233.26,-0.13,98.07,3,9 +71,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +72,1,CCOCCNC(CO)CC(CC(=O)O)C(=O)O,263.29,-0.46,116.09,4,11 +73,0,C.CC(=O)O.NCC(=O)O.O,169.18,-1.07,132.12,3,1 +74,0,C.C1COCCOCCO1.O=C(O)NCCOCCO.O=CO,343.37,-0.35,143.78,4,5 +75,1,Nc1cc(CCCCC(=O)O)ccc1CC(=O)O,251.28,1.69,100.62,3,7 +76,1,O=CCNC(=O)CCCCC(CCC(=O)O)C(=O)O,273.28,0.43,120.77,3,11 +77,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +78,1,O=C(O)CCCCC(CO)CC(=O)O,204.22,0.71,94.83,3,8 +79,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +80,1,CC(=O)NCCCCCNCCCC(=CC(=O)O)C(=O)O,300.36,0.76,115.73,4,12 +81,0,CC(=O)O.CN.NC(=O)C=O.O=CO,210.19,-1.96,160.78,4,1 +82,0,CC(=O)O.CC(=O)O.NCC=O,179.17,-0.67,117.69,3,1 +83,0,CCCCCCCCCO.O=CC(=O)O.O=CO,264.32,1.7,111.9,3,8 +84,0,CC(=O)O.CC(C)OC(=O)CCOCCC(=O)O,264.27,0.91,110.13,2,7 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCCCCC(CCC(=O)O)NCC(=O)O,231.29,1.47,86.63,3,10 +87,1,CCCC(CCCCC(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +88,0,CC.O=C(O)NCCCCCCNCC1CCC1.O=CO,304.43,2.93,98.66,4,9 +89,0,C.CCC.O=C(O)CC(=O)O,164.2,1.6,74.6,2,2 +90,0,CC(=O)O.CCC(=O)O.CCCN,193.24,0.93,100.62,3,2 +91,0,CCCNCC.NC(=O)CCCCCC(=O)O.NC(=O)O,307.39,1.14,155.74,5,9 +92,1,CCCC(CCCN(C)CCCCC(=O)O)C(=O)O,273.37,2.45,77.84,2,12 +93,0,C.CC#CC(=O)O.CC(=O)O,160.17,0.82,74.6,2,0 +94,1,C=NC=CC=CSCCC(C(=O)O)C(=O)O,243.28,1.62,86.96,2,8 +95,1,CC(CNCCC(=O)O)CN1CC(C(=O)O)C1,244.29,-0.3,89.87,3,8 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,C=C(C=CC(=CC(=O)O)OC)C(=O)O,198.17,0.8,83.83,2,5 +98,0,C.CN.O=C(O)CCC(=O)O,165.19,0.15,100.62,3,3 +99,0,CC.CNOCCNC(=O)O.O=CO,210.23,0.13,107.89,4,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_044508_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_044508_final.json new file mode 100644 index 0000000000000000000000000000000000000000..42163e8a94c6ec441e81e9f228b466e1cf7f074b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_044508_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CN1CCOCCOCCOCCCCC(=O)C(C(=O)O)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 122.6, + "xlogp": -0.12, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "C=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCC(C)C(COCC(C(=O)O)C(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O6", + "mw": 248.27, + "polararea": 93.06, + "xlogp": 0.85, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCOCOC(N)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -0.54, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOC(CC)(COC1CNCC(C(=O)O)C1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO6", + "mw": 289.33, + "polararea": 105.09, + "xlogp": 0.34, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCC1CCCCC(OCCOCCOC(=O)O)C(NC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 114.32, + "xlogp": 3.1, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(=CC(=O)O)CCc1ccc(OCCCC(CCO)C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H26O6", + "mw": 350.41, + "polararea": 104.06, + "xlogp": 2.89, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC1C(C(=O)O)CC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC(CCN(C(=O)O)C(=O)O)C1COCCO1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 96.3, + "xlogp": 1.09, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O4", + "mw": 176.21, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CCC(C=C(N)C(=O)O)=C(O)C(C)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 120.85, + "xlogp": 1.88, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CC(C(=O)O)C(C)C(=O)NCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(OCCOCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 105.09, + "xlogp": -0.49, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "O=C(O)CCC(C(=O)O)C1CCOCCOCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "NCCCCc1cc(C(=O)O)cnc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H14N2O4", + "mw": 238.24, + "polararea": 113.51, + "xlogp": 0.76, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CCCCCc1cc(C(=O)O)nnn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13N3O4", + "mw": 239.23, + "polararea": 113.27, + "xlogp": 0.76, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(C)C(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCN(C)CC(COCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 96.3, + "xlogp": -0.49, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CCC(CC(=O)O)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 111.9, + "xlogp": 1.05, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCCOCCC(CCC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O5", + "mw": 260.33, + "polararea": 83.83, + "xlogp": 2.54, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.CC(=O)OCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17N3O6", + "mw": 263.25, + "polararea": 131.61, + "xlogp": -0.12, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCC(OCC(OCCOCCCO)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 122.52, + "xlogp": -0.27, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCC(=O)NCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.7, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "O=CCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.CCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15N3O4", + "mw": 205.21, + "polararea": 105.31, + "xlogp": 0.34, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCC(C(=O)O)C(N)(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 120.85, + "xlogp": -0.78, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O6", + "mw": 288.3, + "polararea": 99.54, + "xlogp": -0.72, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C)(O)CC(C(=O)O)C(C=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 111.9, + "xlogp": -0.25, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C(CCNCCCCCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 106.86, + "xlogp": 1.47, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCC(C(N)=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.06, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CC(=O)NC(C(=O)O)C(OCCOCCN)=C(CCCC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 165.25, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CCCC(CCCCCCNCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 86.63, + "xlogp": 3.28, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 15 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CC(C)C(CC=O)(CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "COC(C)C(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 83.83, + "xlogp": 0.51, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCCN(C(=O)COCCOCC)C(CNCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 125.4, + "xlogp": 0.19, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CC(Cc1conn1)N(C(C)C(=O)O)C(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O6", + "mw": 287.27, + "polararea": 136.99, + "xlogp": -0.78, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCC(=O)O)OC(CCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 1.26, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCCC(CNC(O)CCC(=O)O)OCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 116.09, + "xlogp": 0.81, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCCC(CC(=O)O)OCCC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CC(C(=O)O)C(C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CC(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "NCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "COCCOCCC(OC(C(C)CCO)C(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O9", + "mw": 338.35, + "polararea": 142.75, + "xlogp": -0.66, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC#Cc1cnc(COCC(NC(=O)COC)C(=O)O)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H18N2O7", + "mw": 350.33, + "polararea": 135.05, + "xlogp": -0.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCCn1nnc(CC(=O)O)c1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13N3O4", + "mw": 227.22, + "polararea": 105.31, + "xlogp": -0.06, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "NCCOCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 109.85, + "xlogp": -0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)(CCCC(=NN)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O4", + "mw": 216.24, + "polararea": 112.98, + "xlogp": 0.67, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CC(=O)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "O=C(O)CC(O)CN1CCCCN(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O5", + "mw": 274.32, + "polararea": 101.31, + "xlogp": -0.7, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CCN(C(=O)O)C1CC(C(N)NC(=O)O)CCCO1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3O5", + "mw": 275.3, + "polararea": 125.12, + "xlogp": 0.68, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CC.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC(C)C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.74, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCOCCOC(CCO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O7", + "mw": 236.22, + "polararea": 113.29, + "xlogp": -0.67, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCC(=O)NCCC(C(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CNC(CC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO5", + "mw": 165.14, + "polararea": 118.13, + "xlogp": -1.69, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCOCCC(CN)OCCOC(C(=O)O)=C(CCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO8", + "mw": 335.35, + "polararea": 148.54, + "xlogp": -0.42, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "NCCc1ccc(C(=O)O)cc1CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H17NO4", + "mw": 251.28, + "polararea": 100.62, + "xlogp": 1.29, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CC(CCCC(=O)O)CCC(=O)NCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 103.7, + "xlogp": 1.64, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCC(CO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CC(NC(CCC=O)CCCCCC(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.36, + "polararea": 123.93, + "xlogp": 0.79, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CNC(=O)C(=O)NC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8N2O6", + "mw": 204.14, + "polararea": 132.8, + "xlogp": -2.61, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NNCC(=O)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7N3O5", + "mw": 177.12, + "polararea": 127.76, + "xlogp": -1.45, + "heavycnt": 12, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(C(=O)C(=O)O)C(C)NC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO7", + "mw": 261.23, + "polararea": 130.0, + "xlogp": -0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CC(CC(=O)O)OCCCCC(O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 1.26, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCN(C(=CCCC(=O)O)C(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "O=C(O)NCCCCCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O4", + "mw": 204.23, + "polararea": 98.66, + "xlogp": 1.08, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)COC1NCCCCCCCCCC1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO5", + "mw": 301.38, + "polararea": 95.86, + "xlogp": 2.23, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "O=C(O)CCC1CCN1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": 0.01, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "NC(C(=O)O)C(CCC(=O)O)CCN1CCCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O4", + "mw": 300.4, + "polararea": 103.86, + "xlogp": 1.54, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(=CCCCCCNCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO4", + "mw": 269.34, + "polararea": 86.63, + "xlogp": 2.2, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(=CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H5NO4", + "mw": 155.11, + "polararea": 100.62, + "xlogp": -1.0, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)n1cnc(C2CSC2)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H10N2O4S", + "mw": 242.26, + "polararea": 92.42, + "xlogp": 0.42, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCC(=O)CCCC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O5", + "mw": 242.27, + "polararea": 91.67, + "xlogp": 2.01, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "COC=C(C=CC=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H10O5", + "mw": 198.17, + "polararea": 83.83, + "xlogp": 0.8, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CCOC(CN(C)C(=O)O)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O5", + "mw": 206.2, + "polararea": 99.1, + "xlogp": 0.23, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_044508_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_044508_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..fec052986f4149fa00f6c37ad8147e85fdd24485 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_044508_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,CN1CCOCCOCCOCCCCC(=O)C(C(=O)O)(C(=O)O)C1,361.39,-0.12,122.6,2,2 +2,1,C=C(CCC(=O)O)C(=O)O,144.13,0.49,74.6,2,4 +3,1,CCC(C)C(COCC(C(=O)O)C(=O)O)OC,248.27,0.85,93.06,2,9 +4,1,CCOCOC(N)C(CC(=O)O)C(=O)O,221.21,-0.54,119.08,3,8 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOC(CC)(COC1CNCC(C(=O)O)C1)C(=O)O,289.33,0.34,105.09,3,8 +7,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +8,0,CCCC1CCCCC(OCCOCCOC(=O)O)C(NC(=O)O)C1,361.44,3.1,114.32,3,10 +9,1,CC(CCCCCC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +10,1,CC(=CC(=O)O)CCc1ccc(OCCCC(CCO)C(=O)O)cc1,350.41,2.89,104.06,3,12 +11,1,CC1C(C(=O)O)CC1C(=O)O,158.15,0.43,74.6,2,2 +12,0,CC(CCN(C(=O)O)C(=O)O)C1COCCO1,247.25,1.09,96.3,2,4 +13,0,CC(=O)O.CCCCCC(=O)O,176.21,1.74,74.6,2,4 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,1,CCC(C=C(N)C(=O)O)=C(O)C(C)C(CC)C(=O)O,271.31,1.88,120.85,4,7 +16,1,CC(C(=O)O)C(C)C(=O)NCCCC(=O)O,231.25,0.32,103.7,3,7 +17,1,CNC(OCCOCCCC(=O)O)C(=O)O,235.24,-0.49,105.09,3,10 +18,1,O=C(O)CCC(C(=O)O)C1CCOCCOCC1,260.29,1.0,93.06,2,5 +19,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +20,1,NCCCCc1cc(C(=O)O)cnc1C(=O)O,238.24,0.76,113.51,3,6 +21,1,O=C(O)CCCCCc1cc(C(=O)O)nnn1,239.23,0.76,113.27,2,7 +22,1,CC(C)C(O)(C(=O)O)C(=O)O,162.14,-0.46,94.83,3,3 +23,1,CCN(C)CC(COCC(=O)O)OCC(=O)O,249.26,-0.49,96.3,2,10 +24,1,CCC(CC(=O)O)CC(CC(=O)O)C(=O)O,232.23,1.05,111.9,3,8 +25,0,,0.0,0.0,0.0,0,0 +26,1,CCCCOCCC(CCC)(CC(=O)O)C(=O)O,260.33,2.54,83.83,2,11 +27,0,C.CC(=O)OCCn1ccnn1.O=CO.O=CO,263.25,-0.12,131.61,2,3 +28,1,CCC(OCC(OCCOCCCO)C(=O)O)C(=O)O,294.3,-0.27,122.52,3,13 +29,1,CCC(=O)NCC(C(=O)O)C(=O)O,189.17,-0.7,103.7,3,5 +30,1,O=CCC(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,6 +31,0,C.CCn1ccnn1.O=CO.O=CO,205.21,0.34,105.31,2,1 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CCC(C(=O)O)C(N)(O)CC(=O)O,191.18,-0.78,120.85,4,5 +34,1,COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1,288.3,-0.72,99.54,2,7 +35,1,CC(C)(O)CC(C(=O)O)C(C=O)C(=O)O,218.2,-0.25,111.9,3,6 +36,1,O=C(O)C(CCNCCCCCCCCCO)C(=O)O,289.37,1.47,106.86,4,14 +37,1,CCCC(C(N)=O)C(CC(=O)O)C(=O)O,217.22,0.06,117.69,3,7 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,1,CC(=O)NC(C(=O)O)C(OCCOCCN)=C(CCCC=O)C(=O)O,360.36,-0.72,165.25,4,14 +40,1,CCCC(CCCCCCNCCC(=O)O)CCC(=O)O,301.43,3.28,86.63,3,15 +41,1,CC(C)C(CC=O)(CC(=O)O)OCC(=O)O,232.23,0.55,100.9,2,8 +42,1,COC(C)C(C(=O)O)=C(C)C(=O)O,188.18,0.51,83.83,2,4 +43,1,CCCCN(C(=O)COCCOCC)C(CNCCC(=O)O)C(=O)O,362.42,0.19,125.4,3,16 +44,1,CCC(CC(=O)O)C(C)(O)C(=O)O,190.19,0.32,94.83,3,5 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CC(Cc1conn1)N(C(C)C(=O)O)C(CO)C(=O)O,287.27,-0.78,136.99,3,8 +47,1,CCC(CCC(=O)O)OC(CCCO)CC(=O)O,262.3,1.26,104.06,3,11 +48,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +49,1,CCCC(CNC(O)CCC(=O)O)OCCCC(=O)O,291.34,0.81,116.09,4,13 +50,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +51,1,CCCC(CC(=O)O)OCCC(C)C(=O)O,232.28,1.76,83.83,2,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,1,CC(C(=O)O)C(C)C(C)C(=O)O,174.2,1.06,74.6,2,4 +54,1,CC(CC(=O)O)C(=O)C(=O)O,160.12,-0.25,91.67,2,4 +55,1,NCCC(C(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +56,1,COCCOCCC(OC(C(C)CCO)C(O)C(=O)O)C(=O)O,338.35,-0.66,142.75,4,14 +57,1,CC#Cc1cnc(COCC(NC(=O)COC)C(=O)O)c(C(=O)O)c1,350.33,-0.12,135.05,3,9 +58,1,CCCn1nnc(CC(=O)O)c1CC(=O)O,227.22,-0.06,105.31,2,6 +59,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +60,1,NCCOCCC(CCC(=O)O)C(=O)O,219.24,-0.08,109.85,3,9 +61,0,,0.0,0.0,0.0,0,0 +62,1,CC(C)(CCCC(=NN)C(=O)O)C(=O)O,216.24,0.67,112.98,3,6 +63,1,CC(=O)C(CCC(=O)O)C(=O)O,174.15,0.14,91.67,2,5 +64,1,O=C(O)CC(O)CN1CCCCN(CC(=O)O)CC1,274.32,-0.7,101.31,3,6 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,0,CCN(C(=O)O)C1CC(C(N)NC(=O)O)CCCO1,275.3,0.68,125.12,4,4 +67,0,CC.CCO.O=CO.O=CO,168.19,0.43,94.83,3,0 +68,1,CC(C)C(=CC(=O)O)C(=O)O,158.15,0.74,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,CCOCCOC(CCO)(C(=O)O)C(=O)O,236.22,-0.67,113.29,3,9 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CCCC(=O)NCCC(C(=O)O)C(CC)C(=O)O,259.3,1.1,103.7,3,9 +73,0,CNC(CC(=O)O)C(=O)O.O,165.14,-1.69,118.13,3,4 +74,1,CCOCCC(CN)OCCOC(C(=O)O)=C(CCO)C(=O)O,335.35,-0.42,148.54,4,14 +75,1,NCCc1ccc(C(=O)O)cc1CCCC(=O)O,251.28,1.29,100.62,3,7 +76,1,CC(CCCC(=O)O)CCC(=O)NCCCC(=O)O,273.33,1.64,103.7,3,11 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,O=C(O)CCCCC(CO)CC(=O)O,204.22,0.71,94.83,3,8 +79,0,CC(=O)O.CCCC(=O)O,148.16,0.96,74.6,2,2 +80,1,CC(NC(CCC=O)CCCCCC(O)C(=O)O)C(=O)O,303.36,0.79,123.93,4,13 +81,1,CNC(=O)C(=O)NC(C(=O)O)C(=O)O,204.14,-2.61,132.8,4,3 +82,0,O=C(O)NNCC(=O)NC(=O)O,177.12,-1.45,127.76,5,3 +83,1,CCOC(C(=O)C(=O)O)C(C)NC(=O)CC(=O)O,261.23,-0.98,130.0,3,8 +84,1,CC(CC(=O)O)OCCCCC(O)CCC(=O)O,262.3,1.26,104.06,3,11 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCN(C(=CCCC(=O)O)C(=O)O)C(C)C,229.28,1.55,77.84,2,7 +87,0,O=C(O)NCCCCCCNC(=O)O,204.23,1.08,98.66,4,7 +88,1,O=C(O)COC1NCCCCCCCCCC1CC(=O)O,301.38,2.23,95.86,3,5 +89,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +90,1,O=C(O)CCC1CCN1CC(=O)O,187.19,0.01,77.84,2,5 +91,1,NC(C(=O)O)C(CCC(=O)O)CCN1CCCCCCC1,300.4,1.54,103.86,3,8 +92,1,CC=C(C(=O)O)C(=CCCCCCNCC)C(=O)O,269.34,2.2,86.63,3,10 +93,1,NC(=CC#CC(=O)O)C(=O)O,155.11,-1.0,100.62,3,1 +94,1,O=C(O)C(C(=O)O)n1cnc(C2CSC2)c1,242.26,0.42,92.42,2,4 +95,1,CCCCC(=O)CCCC(=CC(=O)O)C(=O)O,242.27,2.01,91.67,2,9 +96,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +97,1,COC=C(C=CC=CC(=O)O)C(=O)O,198.17,0.8,83.83,2,5 +98,1,CC(CO)(CC(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +99,0,CCOC(CN(C)C(=O)O)NC(=O)O,206.2,0.23,99.1,3,5 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_051134_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_051134_final.json new file mode 100644 index 0000000000000000000000000000000000000000..e2e28038eb37eaef14924fce3954d7121dac66f9 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_051134_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCOC(COCCOC)C(C)OC(CCC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O8", + "mw": 364.44, + "polararea": 111.52, + "xlogp": 1.95, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "O=C(O)CCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.5, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "COC(CC(C)C(C)OC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 1.12, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CC(C)CN(CC(=O)O)C(C)(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 98.07, + "xlogp": -0.18, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCNC(CN)(CCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O6", + "mw": 292.33, + "polararea": 131.11, + "xlogp": -0.72, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOC(CCCCCCOC(C)CC(=O)O)(OCC(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O7", + "mw": 362.46, + "polararea": 102.29, + "xlogp": 3.31, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CC(CCC(C)C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "CC1(C(=O)O)OCC1O[SH]1(C(=O)O)=NC(=O)c2cccc1c2CC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H15NO8S", + "mw": 369.35, + "polararea": 139.56, + "xlogp": 0.86, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC1C(C(=O)O)CC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CC(O)(CC(C(=O)O)C(=O)O)C1COCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O7", + "mw": 248.23, + "polararea": 113.29, + "xlogp": -0.67, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CC(C)C(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "Cn1cc(OCCOC(COC(=O)O)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13N3O7", + "mw": 275.22, + "polararea": 133.0, + "xlogp": -0.64, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CC(C(=O)O)N(C)C(=O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(OCCOCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 105.09, + "xlogp": -0.49, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOC(C)OCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.73, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "CCN(NC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 89.87, + "xlogp": 0.17, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "O=C(O)CCCCCC(C=C1CCN1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO4", + "mw": 241.29, + "polararea": 86.63, + "xlogp": 1.6, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC1=C(C=NN(C(=O)O)C(=O)O)CCCCO1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14N2O5", + "mw": 242.23, + "polararea": 99.43, + "xlogp": 2.1, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCCOCCCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "O=C(O)CCCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 111.9, + "xlogp": 1.2, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCNC(CCOC(C)CO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 116.09, + "xlogp": -0.32, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)CC(OCCCCn1ccnn1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15N3O5", + "mw": 257.25, + "polararea": 114.54, + "xlogp": 0.0, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(COC(C(=O)O)C(C)OCC(C)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 122.52, + "xlogp": -0.27, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCC(=O)NCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.7, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "O=CCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.CCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15N3O4", + "mw": 205.21, + "polararea": 105.31, + "xlogp": 0.34, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CC(NCCNC(=O)O)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13N3O4", + "mw": 191.19, + "polararea": 110.69, + "xlogp": -0.54, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "COCCOC(C(=O)O)C(C(=O)O)N1CCN(C)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O6", + "mw": 290.32, + "polararea": 99.54, + "xlogp": -1.2, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C)(O)CC(C(=O)O)C(C=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 111.9, + "xlogp": -0.25, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CCCCN(CCOCC)C(=N)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O5", + "mw": 288.34, + "polararea": 110.92, + "xlogp": 1.28, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCCC(=O)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.22, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "NCCOC(COCCc1cc(CN)ccc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 154.33, + "xlogp": -0.4, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCOCCNCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 95.86, + "xlogp": 2.27, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CC(C)C(C)(CC=O)OC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.54, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCNCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 86.63, + "xlogp": 0.08, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "NCCCCOC1CCC(C(=O)O)CC(CCC(CN)C(=O)O)C1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O6", + "mw": 358.44, + "polararea": 152.94, + "xlogp": 0.62, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "COCC(N)(NC(C)(CCCCCO)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O6", + "mw": 292.33, + "polararea": 142.11, + "xlogp": -0.64, + "heavycnt": 20, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CC(C(=O)O)C(N)(COCCO)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 130.08, + "xlogp": -0.48, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COCCOCCN(C=CC=CC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO6", + "mw": 287.31, + "polararea": 96.3, + "xlogp": 0.58, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "O=C(O)CCCCNC1CC(CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 86.63, + "xlogp": 1.08, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C=NC.O=C(O)C(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO5", + "mw": 161.11, + "polararea": 104.03, + "xlogp": -0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "CCN(NC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 89.87, + "xlogp": 0.17, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCOC(COC(CCOCCOCCOC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O9", + "mw": 338.35, + "polararea": 120.75, + "xlogp": 0.02, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "O=C(O)CCCCNCCOCC#CCC(=O)NCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28N2O6", + "mw": 356.42, + "polararea": 124.96, + "xlogp": 0.61, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "COCC(C(=O)O)c1cc(CC(=O)O)n[nH]1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O5", + "mw": 228.2, + "polararea": 112.51, + "xlogp": -0.15, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CCNCCC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 86.63, + "xlogp": 0.94, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CCc1c(C(=O)O)n[nH]c1C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O4", + "mw": 212.2, + "polararea": 103.28, + "xlogp": 0.86, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "C=C(C)C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 83.83, + "xlogp": 0.12, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCCC(CC(CNC)C(C)C(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.34, + "polararea": 95.86, + "xlogp": 1.2, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(CCCCCCCC(N)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.63, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 106.1, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC(C)C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.74, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCC(C)NCCNCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O4", + "mw": 232.28, + "polararea": 98.66, + "xlogp": -0.25, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOC(=O)COCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O7", + "mw": 262.26, + "polararea": 110.13, + "xlogp": 0.52, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(C=O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(O)CCCCCCNC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO6", + "mw": 331.41, + "polararea": 123.93, + "xlogp": 1.78, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CN)=C(CCC(=O)O)COCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 109.85, + "xlogp": 1.01, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCCCCC[SH](=O)(CC(=O)O)OCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O6S", + "mw": 296.38, + "polararea": 100.9, + "xlogp": 1.46, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CC(CC(=O)O)C1(CC(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O4", + "mw": 200.23, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "NC(N)(CCCCCCCC(=O)O)C1(CC(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O5", + "mw": 302.37, + "polararea": 135.87, + "xlogp": 0.91, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "NCN(C(=O)C=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8N2O6", + "mw": 204.14, + "polararea": 138.0, + "xlogp": -2.53, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "O=C(O)COCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O6", + "mw": 176.12, + "polararea": 100.9, + "xlogp": -0.87, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(CC)(CC)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCCCCCC(CO)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O5", + "mw": 260.33, + "polararea": 94.83, + "xlogp": 2.13, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(C)n1nc(C(=O)C(=O)O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H10N2O5", + "mw": 226.19, + "polararea": 109.49, + "xlogp": 0.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCOCCC(CCNCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 95.86, + "xlogp": 2.13, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 15 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(CCC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.3, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC(NN1CCN=N1)OC(CCNCC(=O)O)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N6O5", + "mw": 304.31, + "polararea": 147.88, + "xlogp": -0.81, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 8, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCCNC(=CC(=O)O)CCN=C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22N2O4", + "mw": 270.33, + "polararea": 98.99, + "xlogp": 1.67, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(=CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H5NO4", + "mw": 155.11, + "polararea": 100.62, + "xlogp": -1.0, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CC(N)C(CCCCO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 120.85, + "xlogp": -0.1, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CC(=O)n1[nH]n1C(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15N3O5", + "mw": 245.23, + "polararea": 117.32, + "xlogp": 0.55, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "COC=C(C=CC=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H10O5", + "mw": 198.17, + "polararea": 83.83, + "xlogp": 0.8, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCNCC(C)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_051134_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_051134_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..395971c7a4773a0c1e46a002869614ffeca401a3 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/defog_local_edit_20260728_051134_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCCCOC(COCCOC)C(C)OC(CCC)(C(=O)O)C(=O)O,364.44,1.95,111.52,2,16 +2,1,O=C(O)CCC(=O)C(=O)O,146.1,-0.5,91.67,2,4 +3,1,COC(CC(C)C(C)OC)=C(C(=O)O)C(=O)O,246.26,1.12,93.06,2,7 +4,1,CC(C)CN(CC(=O)O)C(C)(O)C(=O)O,219.24,-0.18,98.07,3,6 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCNC(CN)(CCOCCC(=O)O)C(=O)O,292.33,-0.72,131.11,4,13 +7,1,CCC(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +8,1,CCOC(CCCCCCOC(C)CC(=O)O)(OCC(=O)O)C(C)C,362.46,3.31,102.29,2,16 +9,1,CC(CCC(C)C(=O)O)CC(=O)O,188.22,1.6,74.6,2,6 +10,0,CC1(C(=O)O)OCC1O[SH]1(C(=O)O)=NC(=O)c2cccc1c2CC=O,369.35,0.86,139.56,3,5 +11,1,CC1C(C(=O)O)CC1C(=O)O,158.15,0.43,74.6,2,2 +12,1,CC(O)(CC(C(=O)O)C(=O)O)C1COCCO1,248.23,-0.67,113.29,3,5 +13,1,CC(C)C(C)C(C(=O)O)C(=O)O,174.2,1.06,74.6,2,4 +14,1,CC(OCC(=O)O)C(=O)O,148.11,-0.44,83.83,2,4 +15,1,Cn1cc(OCCOC(COC(=O)O)C(=O)O)nn1,275.22,-0.64,133.0,2,8 +16,1,CC(C(=O)O)N(C)C(=O)CCCCC(=O)O,231.25,0.56,94.91,2,7 +17,1,CNC(OCCOCCCC(=O)O)C(=O)O,235.24,-0.49,105.09,3,10 +18,1,CCOC(C)OCCCC(CCC(=O)O)C(=O)O,262.3,1.73,93.06,2,11 +19,0,CCN(NC(=O)O)C(=O)O,148.12,0.17,89.87,3,1 +20,1,O=C(O)CCCCCC(C=C1CCN1)C(=O)O,241.29,1.6,86.63,3,8 +21,0,CC1=C(C=NN(C(=O)O)C(=O)O)CCCCO1,242.23,2.1,99.43,2,2 +22,1,CC(CC(=O)O)OCC(=O)O,162.14,-0.05,83.83,2,5 +23,1,CCCOCCCC(CCC(=O)O)CC(=O)O,246.3,2.15,83.83,2,11 +24,1,O=C(O)CCCC(CCC(=O)O)CC(=O)O,232.23,1.2,111.9,3,9 +25,0,,0.0,0.0,0.0,0,0 +26,1,CCNC(CCOC(C)CO)(CC(=O)O)C(=O)O,263.29,-0.32,116.09,4,10 +27,1,O=C(O)CC(OCCCCn1ccnn1)C(=O)O,257.25,0.0,114.54,2,9 +28,1,CCOC(COC(C(=O)O)C(C)OCC(C)O)C(=O)O,294.3,-0.27,122.52,3,11 +29,1,CCC(=O)NCC(C(=O)O)C(=O)O,189.17,-0.7,103.7,3,5 +30,1,O=CCC(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,6 +31,0,C.CCn1ccnn1.O=CO.O=CO,205.21,0.34,105.31,2,1 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,0,CC(NCCNC(=O)O)NC(=O)O,191.19,-0.54,110.69,5,5 +34,1,COCCOC(C(=O)O)C(C(=O)O)N1CCN(C)CC1,290.32,-1.2,99.54,2,8 +35,1,CC(C)(O)CC(C(=O)O)C(C=O)C(=O)O,218.2,-0.25,111.9,3,6 +36,1,CCCCN(CCOCC)C(=N)CC(C(=O)O)C(=O)O,288.34,1.28,110.92,3,11 +37,1,CCCCC(=O)NC(CC(=O)O)C(=O)O,217.22,0.22,103.7,3,7 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,1,NCCOC(COCCc1cc(CN)ccc1OCC(=O)O)C(=O)O,356.38,-0.4,154.33,4,13 +40,1,O=C(O)CCCCCCCCCOCCNCCC(=O)O,303.4,2.27,95.86,3,16 +41,1,CC(C)C(C)(CC=O)OC(C(=O)O)C(=O)O,232.23,0.54,100.9,2,7 +42,1,CCNCC(C(=O)O)=C(C)C(=O)O,187.19,0.08,86.63,3,5 +43,1,NCCCCOC1CCC(C(=O)O)CC(CCC(CN)C(=O)O)C1=O,358.44,0.62,152.94,4,11 +44,1,CCCC(C(=O)O)C(C)CC(=O)O,188.22,1.6,74.6,2,6 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,COCC(N)(NC(C)(CCCCCO)C(=O)O)C(=O)O,292.33,-0.64,142.11,5,11 +47,1,CC(C(=O)O)C(N)(COCCO)C(C)(C)C(=O)O,263.29,-0.48,130.08,4,8 +48,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +49,1,COCCOCCN(C=CC=CC(=O)O)CCC(=O)O,287.31,0.58,96.3,2,12 +50,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +51,1,O=C(O)CCCCNC1CC(CC(=O)O)C1,229.28,1.08,86.63,3,8 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,1,CCCC(C(=O)O)C(C)C(=O)O,174.2,1.21,74.6,2,5 +54,0,C=NC.O=C(O)C(=O)C(=O)O,161.11,-0.96,104.03,2,2 +55,0,CCN(NC(=O)O)C(=O)O,148.12,0.17,89.87,3,1 +56,1,CCOC(COC(CCOCCOCCOC)C(=O)O)C(=O)O,338.35,0.02,120.75,2,16 +57,1,O=C(O)CCCCNCCOCC#CCC(=O)NCCCCC(=O)O,356.42,0.61,124.96,4,15 +58,1,COCC(C(=O)O)c1cc(CC(=O)O)n[nH]1,228.2,-0.15,112.51,3,6 +59,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +60,1,CCNCCC(CCCC(=O)O)C(=O)O,217.26,0.94,86.63,3,9 +61,0,,0.0,0.0,0.0,0,0 +62,1,CCc1c(C(=O)O)n[nH]c1C(C)C(=O)O,212.2,0.86,103.28,3,4 +63,1,C=C(C)C(OCC(=O)O)C(=O)O,174.15,0.12,83.83,2,5 +64,1,CCCC(CC(CNC)C(C)C(=O)O)OCC(=O)O,275.34,1.2,95.86,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(CCCCCCCC(N)CC(=O)O)C(=O)O,273.37,2.63,100.62,3,12 +67,0,C.C.CC.O.O=CO.O=CO,172.22,0.88,106.1,2,0 +68,1,CC(C)C(=CC(=O)O)C(=O)O,158.15,0.74,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,CCC(C)NCCNCC(C(=O)O)C(=O)O,232.28,-0.25,98.66,4,9 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CCOC(=O)COCCCC(CC(=O)O)C(=O)O,262.26,0.52,110.13,2,10 +73,1,CC(C=O)(CC(=O)O)C(=O)O,160.12,-0.25,91.67,2,4 +74,1,CCCCC(C(=O)O)C(O)CCCCCCNC(=O)CC(=O)O,331.41,1.78,123.93,4,14 +75,1,CCC(CN)=C(CCC(=O)O)COCCC(=O)O,259.3,1.01,109.85,3,10 +76,1,CCCCCC[SH](=O)(CC(=O)O)OCCCC(=O)O,296.38,1.46,100.9,3,12 +77,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +78,1,CC(CC(=O)O)C1(CC(=O)O)CCC1,200.23,1.74,74.6,2,5 +79,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +80,1,NC(N)(CCCCCCCC(=O)O)C1(CC(=O)O)COC1,302.37,0.91,135.87,4,11 +81,1,NCN(C(=O)C=O)C(C(=O)O)C(=O)O,204.14,-2.53,138.0,3,5 +82,1,O=C(O)COCC(=O)CC(=O)O,176.12,-0.87,100.9,2,6 +83,1,CCCCC(C(=O)O)C(CC)(CC)C(=O)C(=O)O,258.31,2.34,91.67,2,9 +84,1,CCCCCCCC(CO)C(CC(=O)O)C(=O)O,260.33,2.13,94.83,3,11 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CC(C)n1nc(C(=O)C(=O)O)cc1C(=O)O,226.19,0.43,109.49,2,4 +87,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +88,1,CCOCCC(CCNCCCCCCC(=O)O)C(=O)O,303.4,2.13,95.86,3,15 +89,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +90,1,CCC(CCC(=O)O)NCC(=O)O,189.21,0.3,86.63,3,7 +91,0,CC(NN1CCN=N1)OC(CCNCC(=O)O)NC(=O)O,304.31,-0.81,147.88,5,10 +92,1,CCCCNC(=CC(=O)O)CCN=C(C)CC(=O)O,270.33,1.67,98.99,3,10 +93,1,NC(=CC#CC(=O)O)C(=O)O,155.11,-1.0,100.62,3,1 +94,1,CC(N)C(CCCCO)C(C(=O)O)C(=O)O,233.26,-0.1,120.85,4,8 +95,1,CC(=O)n1[nH]n1C(CCCC(=O)O)CC(=O)O,245.23,0.55,117.32,3,7 +96,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +97,1,COC=C(C=CC=CC(=O)O)C(=O)O,198.17,0.8,83.83,2,5 +98,1,CC(C(=O)O)C(C)(C)C(=O)O,160.17,0.82,74.6,2,3 +99,1,CCNCC(C)CC(C(=O)O)C(=O)O,203.24,0.41,86.63,3,7 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..7f4af5832e1c381ff91a13b7fca185c95f953d86 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED CC(=O)O.CCOCC(=O)O +AssemblyReady CCC(CC)=C(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCCC(=O)NC(C(=O)O)C1CCCC(C(=O)O)CCC1 +AssemblyReady O=C(O)C(=O)C1CCC(C(=O)O)CC1 +AssemblyReady CC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCCCNC(CC(=O)O)C(=O)O +AssemblyReady NC(=O)CCC(CCCC(=O)O)CCCC(=O)O +AssemblyReady CN(CCCCCNC(=O)O)CCOCCCCNC(=O)O +AssemblyReady CCCC(CCC(=O)O)C(N)C(=O)O +AssemblyReady CC(C)N(C)CCC(C(=O)O)C(=O)O +AssemblyReady CCc1c(C(C)(CC(=O)O)C(=O)O)c(C)c(C)n(C)c1=O +AssemblyReady CNCC(C(=O)O)N(CCCCC(=O)O)CCOCCOC +INVALID +AssemblyReady CCC(C)(C(=O)O)C(CC(=O)O)OC +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCc1cc(OC(=O)O)cc(C(=O)O)c1 +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(=N)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCNC(=O)CCC(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCOC(=O)CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC#CCCCCNC(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady Cc1cc(C(=O)O)cc2n[nH]c(C(=O)O)c12 +AssemblyReady C#CCCCCC(C)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(O)(C(=O)O)C(C)C +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady O=C(O)CCCCNC(CCC(=O)O)=NCCCOCCCO +AssemblyReady CCOCC(OCC(NCC(=O)O)C(=O)O)C1(CO)CCCCC1 +AssemblyReady O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12 +AssemblyReady O=C(O)CCN1CCC(C(=O)O)CC1 +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +AssemblyReady CCCCCCNCCN(CC(=O)O)CC(=O)O +AssemblyReady CC(CC(=O)O)C(CCN)CCC(=O)O +AssemblyReady CNCC(C)(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +DISCONNECTED C#N.O=C(O)CCC(=O)O +AssemblyReady CCNC(CCCCCC(=O)O)CCC(=O)O +AssemblyReady COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O +INVALID +DISCONNECTED C=C.O=C(O)CCCCCC(=O)O.O=S +AssemblyReady CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O +DISCONNECTED C.CC.O=C(O)OC(=O)O +INVALID +INVALID +AssemblyReady CCCCN(CCC(=O)O)C(CC)CCC(=O)O +AssemblyReady CC=C(CC(=O)O)C(=O)O +INVALID +AssemblyReady NCCCNCCN(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCCCC(=O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(=O)O +AssemblyReady C=C(O)C(OCCCCCC(=O)O)C(=O)O +AssemblyReady CNC(C)(CCC(C)C(=O)O)C(=O)O +AssemblyReady O=C(O)C=CCCCCC(=O)O +AssemblyReady NCCCCCCCCCCNC(C(=O)O)=C(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(NCCC(=O)O)=C1CCCCNC1 +AssemblyReady CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O +AssemblyReady CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O +AssemblyReady CCCNN(C(=O)O)C(=O)CC(C)C(=O)O +DISCONNECTED C.CC.N.O=CO.O=CO +AssemblyReady O=C(O)CCN1CCCCCC1C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CS12=C3C=1C32CCN(CCCC(=O)O)CC(=O)O +DISCONNECTED CC(COC(=O)O)C(=O)O.O +AssemblyReady CCC(CN)CC(C(=O)O)C(=O)O +AssemblyReady CCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCCCCCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(=CC1=C=NN1CCC(=O)O)NOC(=O)O +AssemblyReady CN(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1 +AssemblyReady O=C(O)CCOCCOCCOCCOCCOCCC(=O)C(=O)O +AssemblyReady O=C(O)CCCC(CCO)C(=O)C(=O)O +AssemblyReady O=C(O)CCNCCC(OCCOCCCN1CCCCC1)C(=O)O +AssemblyReady C=C(CCc1ccnc(CCC(=O)O)c1)C(=O)O +DISCONNECTED CCCCNC(=O)O.O=CO +AssemblyReady O=C(O)CN(CO)C(=O)O +AssemblyReady CCC(COC)C(C)(C(=N)OCC(=O)O)C(=O)O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady COc1cc(C(=O)O)cc(O)c1CCNC(=O)CCC(=O)O +AssemblyReady COCCOC(C(=O)O)C(C)(O)COCCOC(C)C(=O)O +AssemblyReady CCOCCCCC(CC)(C(=O)O)C(=O)O +DISCONNECTED CCNC.O=CO.O=CO +AssemblyReady CCN(CC(=O)O)c1ccc(C)c(C(=O)O)c1 +AssemblyReady CC(C)OCC(CC(=O)O)C(=O)O +AssemblyReady CCCC(NC(CCCCCN)C(C)CC(=O)O)C(=O)O +AssemblyReady CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC +DISCONNECTED CCC.O.O=CO.O=CO +AssemblyReady CC(C)CC(=O)N(C)C1CC(C(CC(=O)O)CC(=O)O)C1 +AssemblyReady CCCC(C)C(NC(=O)O)NC(=O)O +DISCONNECTED C.O=C(O)CCOC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..b0caef937939664a9ff469619cb966740841611f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s123_clean.smi @@ -0,0 +1,100 @@ +CC(=O)O.CCOCC(=O)O +CCC(CC)=C(CC(=O)O)C(=O)O +CC(CCC(=O)O)C(=O)O +CCCC(=O)NC(C(=O)O)C1CCCC(C(=O)O)CCC1 +O=C(O)C(=O)C1CCC(C(=O)O)CC1 +CC(C(=O)O)C(C)(C)C(=O)O +CCCCNC(CC(=O)O)C(=O)O +NC(=O)CCC(CCCC(=O)O)CCCC(=O)O +CN(CCCCCNC(=O)O)CCOCCCCNC(=O)O +CCCC(CCC(=O)O)C(N)C(=O)O +CC(C)N(C)CCC(C(=O)O)C(=O)O +CCc1c(C(C)(CC(=O)O)C(=O)O)c(C)c(C)n(C)c1=O +CNCC(C(=O)O)N(CCCCC(=O)O)CCOCCOC +INVALID +CCC(C)(C(=O)O)C(CC(=O)O)OC +INVALID +CCCC(C(=O)O)C(=O)O +C.CCC(=NC(=O)O)C(=O)O +CC(C)(CCC(=O)O)C(=O)O +INVALID +CCc1cc(OC(=O)O)cc(C(=O)O)c1 +CC(=O)O.NC(=O)C(=O)O +CC(C(=O)O)=C(C)C(=O)O +CC(CCC(=O)O)C(=O)O +N.NC(CC(=O)O)C(=O)O +CC(CCC(=O)O)C(=O)O +CCCCCC(=N)C(C(=O)O)C(=O)O +O=C(O)CCCCNC(=O)CCC(=O)O +CC(C(=O)O)=C(C)C(=O)O +CCOC(=O)CCC(CC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +O=C(O)NCC#CCCCCNC(=O)O +CC(C(=O)O)=C(C)C(=O)O +Cc1cc(C(=O)O)cc2n[nH]c(C(=O)O)c12 +C#CCCCCC(C)=C(CC(=O)O)C(=O)O +CCC(C(=O)O)C(O)(C(=O)O)C(C)C +O=C(O)C1CC(C(=O)O)C1 +INVALID +O=C(O)CCCCNC(CCC(=O)O)=NCCCOCCCO +CCOCC(OCC(NCC(=O)O)C(=O)O)C1(CO)CCCCC1 +O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12 +O=C(O)CCN1CCC(C(=O)O)CC1 +CCCN(CC)C(C(=O)O)C(=O)O +CCCCCCNCCN(CC(=O)O)CC(=O)O +CC(CC(=O)O)C(CCN)CCC(=O)O +CNCC(C)(C(=O)O)C(=O)O +CC(C(=O)O)C(=O)C(=O)O +C#N.O=C(O)CCC(=O)O +CCNC(CCCCCC(=O)O)CCC(=O)O +COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O +INVALID +C=C.O=C(O)CCCCCC(=O)O.O=S +CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O +C.CC.O=C(O)OC(=O)O +INVALID +INVALID +CCCCN(CCC(=O)O)C(CC)CCC(=O)O +CC=C(CC(=O)O)C(=O)O +INVALID +NCCCNCCN(CCC(=O)O)CC(=O)O +O=C(O)CCCCCCC(=O)C(=O)O +CCCCC(C(=O)O)C(=O)O +C=C(O)C(OCCCCCC(=O)O)C(=O)O +CNC(C)(CCC(C)C(=O)O)C(=O)O +O=C(O)C=CCCCCC(=O)O +NCCCCCCCCCCNC(C(=O)O)=C(CCC(=O)O)C(=O)O +O=C(O)CCCCC(NCCC(=O)O)=C1CCCCNC1 +CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O +CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O +CCCNN(C(=O)O)C(=O)CC(C)C(=O)O +C.CC.N.O=CO.O=CO +O=C(O)CCN1CCCCCC1C(=O)O +CC=C(CCC(=O)O)C(=O)O +CS12=C3C=1C32CCN(CCCC(=O)O)CC(=O)O +CC(COC(=O)O)C(=O)O.O +CCC(CN)CC(C(=O)O)C(=O)O +CCCC(C(=O)O)=C(C)C(=O)O +CCCCCCCCC(CC(=O)O)C(=O)O +CC(=CC1=C=NN1CCC(=O)O)NOC(=O)O +CN(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1 +O=C(O)CCOCCOCCOCCOCCOCCC(=O)C(=O)O +O=C(O)CCCC(CCO)C(=O)C(=O)O +O=C(O)CCNCCC(OCCOCCCN1CCCCC1)C(=O)O +C=C(CCc1ccnc(CCC(=O)O)c1)C(=O)O +CCCCNC(=O)O.O=CO +O=C(O)CN(CO)C(=O)O +CCC(COC)C(C)(C(=N)OCC(=O)O)C(=O)O +NCC(CC(=O)O)C(=O)O +COc1cc(C(=O)O)cc(O)c1CCNC(=O)CCC(=O)O +COCCOC(C(=O)O)C(C)(O)COCCOC(C)C(=O)O +CCOCCCCC(CC)(C(=O)O)C(=O)O +CCNC.O=CO.O=CO +CCN(CC(=O)O)c1ccc(C)c(C(=O)O)c1 +CC(C)OCC(CC(=O)O)C(=O)O +CCCC(NC(CCCCCN)C(C)CC(=O)O)C(=O)O +CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC +CCC.O.O=CO.O=CO +CC(C)CC(=O)N(C)C1CC(C(CC(=O)O)CC(=O)O)C1 +CCCC(C)C(NC(=O)O)NC(=O)O +C.O=C(O)CCOC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..f0413792837cfb692b2c4aa07384cac27391f46c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady C=C(CCCCCOC)NC(=C(O)CC)C(C(=O)O)C(=O)O +AssemblyReady CC(C)CC(CO)C(CC(=O)O)CC(=O)O +DISCONNECTED C.C=CNC(=O)O.O=CO +INVALID +AssemblyReady CCC(=O)OCC(CC(O)(CO)C(=O)O)OCC(=O)O +AssemblyReady CCCCCCCC1(CCNC(=O)C(=O)O)CC(C(=O)O)C1 +AssemblyReady O=C(O)C(=O)CCCC(=O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCNC(=O)O.O=CO +AssemblyReady CCCCCCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CC1CC(C(=O)O)C1 +AssemblyReady CCCCC(CO)N(C(=O)O)C(=O)O +AssemblyReady CCCC1=C(C(OCCOCC(OCCOC)C(=O)O)C(=O)O)O1 +AssemblyReady CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)C(CO)CC1CCCC1C(=O)O +DISCONNECTED CC(CC(=O)O)C(=O)O.O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CN(CCC(CCO)N1CCC(C(=O)O)CC1)CCN(C)CC(=O)O +AssemblyReady CCCCC(C=O)=C(OCC(=O)O)C(=O)O +DISCONNECTED CCNCC(=O)O.O=CO +AssemblyReady O=C(O)CCCCCCC(=O)O +AssemblyReady CC(C)OCCCC(C(=O)O)C(=O)O +AssemblyReady CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO +AssemblyReady O=C(O)CCOCCCCCCCOCCOC(CO)CCC(=O)O +INVALID +AssemblyReady CCNC(CC(=O)O)=C1CCCC(CO)(CC(=O)O)CCC1 +AssemblyReady O=C(O)CCCCCOCCC(=O)CC(=O)O +AssemblyReady CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O +AssemblyReady CCCCC(NC(=O)CCC(=O)NCCC=O)C(CC(=O)O)C(=O)O +AssemblyReady CCC(C=CC(=O)O)=C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCOCCCCCCOCC=C(OCCC(=O)O)C(=O)O +AssemblyReady CCOCC(CCOC(=O)O)C(=O)O +AssemblyReady Cc1c(OCCOC(C)C(=O)O)cc2ccccc2c1OCC(=O)O +AssemblyReady CC(C)N(C)C(C(=O)O)C(=O)O +DISCONNECTED COCCNC(=O)COOCC(=O)O.O=CO +AssemblyReady CCC(C)(C)NCCCC(C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(O)(O)C(=O)O +AssemblyReady CC(C=O)=C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCNC(COCCOCC(N)C(=O)O)CC(=O)O +DISCONNECTED CC(=O)C(=O)O.CC(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CCN(CC)C(C(=O)O)=C(C(=O)O)c1cccc(CNC)c1 +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CC(=NCCC(=O)O)NC(C)CC(=O)O +AssemblyReady CCCCCC(O)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(CCOCCCN1CC1)CC(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O +AssemblyReady CCCOC(CC)=C(C)C(CCC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady COC(C(=O)O)=C(CC(=O)O)C(C)C +AssemblyReady CC(C)(CC(=O)O)CC(=O)O +AssemblyReady CCCCCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(O)=C(CC(=O)O)C(=O)O +AssemblyReady COCCCCCCNCCC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCOC(COCC(=O)O)(C(=O)O)C(C)OCCOCCN +AssemblyReady CCCN(C(=O)O)N(C(=O)O)C1CCCC1 +AssemblyReady O=C(O)NCCCCC(O)C(=O)O +AssemblyReady CC(CCNC(=O)O)C(=O)O +AssemblyReady CC(C)(O)C(CN1CCC(C(=O)O)CC1)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CC.O=CO.O=CO +AssemblyReady COCC(O)CN(CCCCCC(=O)O)C(C)OCCC(=O)O +AssemblyReady CCCCC(CCCC(=O)O)CC(=O)O +AssemblyReady CC(=O)CCOC(=O)C(CC(=O)O)C(=O)O +AssemblyReady CCC(OC(=O)CC(N)C(=O)O)C(=O)O +INVALID +AssemblyReady CNC(C(=O)O)C(C)C(C)C(=O)O +AssemblyReady CC(=O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1 +AssemblyReady CC1=C(C(=O)C(=O)O)CCCCCN1CCCCCCOCC(=O)O +AssemblyReady CCCCCC(C(=O)O)C(=O)O +AssemblyReady CCOCCOCCN(C)C1(C(=O)O)CCN(CCCC(=O)O)CC1 +AssemblyReady CCN(CCC(=O)O)C(=C(OC)OCC(=O)O)C(C)(C)CC +AssemblyReady CCCCC(C(=O)O)(C(=O)O)C(O)C=O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(C)(C(=O)O)C(=O)O.O +AssemblyReady CCCN(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED CCCNCCOC(=O)O.O=CC(=O)O +AssemblyReady CCN(C)CCC(C)(CC(=O)O)CC(=O)O +DISCONNECTED CCNN(C)CCOC(=O)O.O=CO +AssemblyReady O=C(O)C(CCCCCCOCCO)C(=O)O +AssemblyReady CCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +DISCONNECTED C.NC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O +AssemblyReady COC(C)=C(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(C(=O)O)C1CCC1 +AssemblyReady CC(=C(CC(=O)O)C(=N)C(=O)O)N1CCCCC1 +AssemblyReady CCCCC(NC(=O)C(=O)O)C(=O)O +AssemblyReady CCOCCOC(OC(=O)O)C(CCC(=O)O)OC +INVALID +AssemblyReady CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(CCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCN(CC(=O)O)CC(=O)NCCCCCCCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..5200c0a424f1e5ca7ff55911a03d972d57db2eb7 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s42_clean.smi @@ -0,0 +1,100 @@ +C=C(CCCCCOC)NC(=C(O)CC)C(C(=O)O)C(=O)O +CC(C)CC(CO)C(CC(=O)O)CC(=O)O +C.C=CNC(=O)O.O=CO +INVALID +CCC(=O)OCC(CC(O)(CO)C(=O)O)OCC(=O)O +CCCCCCCC1(CCNC(=O)C(=O)O)CC(C(=O)O)C1 +O=C(O)C(=O)CCCC(=O)C(=O)O +CCCC(C(=O)O)C(=O)O +C.CCNC(=O)O.O=CO +CCCCCCCC(C(=O)O)C(=O)O +O=C(O)CC1CC(C(=O)O)C1 +CCCCC(CO)N(C(=O)O)C(=O)O +CCCC1=C(C(OCCOCC(OCCOC)C(=O)O)C(=O)O)O1 +CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O +O=C(O)C(CO)CC1CCCC1C(=O)O +CC(CC(=O)O)C(=O)O.O +NC(=O)C(C(=O)O)C(=O)O +CCC(C)(C(=O)O)C(=O)O +CN(CCC(CCO)N1CCC(C(=O)O)CC1)CCN(C)CC(=O)O +CCCCC(C=O)=C(OCC(=O)O)C(=O)O +CCNCC(=O)O.O=CO +O=C(O)CCCCCCC(=O)O +CC(C)OCCCC(C(=O)O)C(=O)O +CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO +O=C(O)CCOCCCCCCCOCCOC(CO)CCC(=O)O +INVALID +CCNC(CC(=O)O)=C1CCCC(CO)(CC(=O)O)CCC1 +O=C(O)CCCCCOCCC(=O)CC(=O)O +CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O +CCCCC(NC(=O)CCC(=O)NCCC=O)C(CC(=O)O)C(=O)O +CCC(C=CC(=O)O)=C(C)C(=O)O +O=C(O)NCCO.O=CO +CCOCCCCCCOCC=C(OCCC(=O)O)C(=O)O +CCOCC(CCOC(=O)O)C(=O)O +Cc1c(OCCOC(C)C(=O)O)cc2ccccc2c1OCC(=O)O +CC(C)N(C)C(C(=O)O)C(=O)O +COCCNC(=O)COOCC(=O)O.O=CO +CCC(C)(C)NCCCC(C(=O)O)C(=O)O +CCC(CC(=O)O)C(O)(O)C(=O)O +CC(C=O)=C(CC(=O)O)C(=O)O +O=C(O)CCC(CO)NC(=O)C(=O)O +CCNC(COCCOCC(N)C(=O)O)CC(=O)O +CC(=O)C(=O)O.CC(=O)O +CCCCC(=O)O.O=CO +CCN(CC)C(C(=O)O)=C(C(=O)O)c1cccc(CNC)c1 +C.CC(CC(=O)O)C(=O)O +CC(=NCCC(=O)O)NC(C)CC(=O)O +CCCCCC(O)(CC(=O)O)C(=O)O +O=C(O)CC(CCOCCCN1CC1)CC(=O)O +CC(=O)O.CCCC(=O)O +CCCOC(CC)=C(C)C(CCC(=O)O)C(=O)O +CC(C)C(C(=O)O)C(=O)O +COC(C(=O)O)=C(CC(=O)O)C(C)C +CC(C)(CC(=O)O)CC(=O)O +CCCCCCCC(CC(=O)O)C(=O)O +CC(O)=C(CC(=O)O)C(=O)O +COCCCCCCNCCC(C)(C(=O)O)C(=O)O +CCOCCOC(COCC(=O)O)(C(=O)O)C(C)OCCOCCN +CCCN(C(=O)O)N(C(=O)O)C1CCCC1 +O=C(O)NCCCCC(O)C(=O)O +CC(CCNC(=O)O)C(=O)O +CC(C)(O)C(CN1CCC(C(=O)O)CC1)C(=O)O +CC(C)C(CC(=O)O)C(=O)O +CC.CC.O=CO.O=CO +COCC(O)CN(CCCCCC(=O)O)C(C)OCCC(=O)O +CCCCC(CCCC(=O)O)CC(=O)O +CC(=O)CCOC(=O)C(CC(=O)O)C(=O)O +CCC(OC(=O)CC(N)C(=O)O)C(=O)O +INVALID +CNC(C(=O)O)C(C)C(C)C(=O)O +CC(=O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1 +CC1=C(C(=O)C(=O)O)CCCCCN1CCCCCCOCC(=O)O +CCCCCC(C(=O)O)C(=O)O +CCOCCOCCN(C)C1(C(=O)O)CCN(CCCC(=O)O)CC1 +CCN(CCC(=O)O)C(=C(OC)OCC(=O)O)C(C)(C)CC +CCCCC(C(=O)O)(C(=O)O)C(O)C=O +CCC(C)(C(=O)O)C(=O)O +CC(C)(C(=O)O)C(=O)O.O +CCCN(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C +CC(C)C(C(=O)O)C(=O)O +CCCNCCOC(=O)O.O=CC(=O)O +CCN(C)CCC(C)(CC(=O)O)CC(=O)O +CCNN(C)CCOC(=O)O.O=CO +O=C(O)C(CCCCCCOCCO)C(=O)O +CCCCCCC(C(=O)O)C(=O)O +CC(CC(=O)O)CC(=O)O +C.NC(CC(=O)O)C(=O)O +CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O +COC(C)=C(CCC(=O)O)C(=O)O +O=C(O)C(C(=O)O)C1CCC1 +CC(=C(CC(=O)O)C(=N)C(=O)O)N1CCCCC1 +CCCCC(NC(=O)C(=O)O)C(=O)O +CCOCCOC(OC(=O)O)C(CCC(=O)O)OC +INVALID +CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O +INVALID +CCC(CCC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +CCCCCC(C(=O)O)C(C)(C)C(=O)O +CCN(CC(=O)O)CC(=O)NCCCCCCCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..a9592c5443de231ebc83a74be62e76f0962496df --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCOCCOCCCCOCCOCCOC(C)(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +AssemblyReady CCN(CC)C(C)OC(C)=C(C(=O)O)C(=O)O +AssemblyReady CC(C)CN(CC(=O)O)C(C)(C)C(=O)O +INVALID +AssemblyReady CCCCCCC(CC(CO)OCCC(=O)O)C(=O)O +AssemblyReady CCC(CCC(=O)O)C(=O)O +AssemblyReady CCOCCOOCC(OCC)(C(C)OCC(=O)O)C(C)OC(=O)O +AssemblyReady CCCCN(CC(=O)O)CC(=O)O +AssemblyReady C#CCCN(CCCN(C)c1cccc(CC(=O)O)c1)CCC(=O)O +AssemblyReady CC(C(=O)O)N(C)CC(=O)O +INVALID +AssemblyReady CC(N)CCC(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCCCC(NC)=C(C(=O)O)C1CC(C)(C(=O)O)C1 +AssemblyReady CC(CO)C(CCC(O)C(=O)O)CC(=O)O +AssemblyReady CCOC(C)(C(C)=CN)C(C(=O)O)C(=O)O +AssemblyReady CC(OCCN1CCC1)=C(OCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CCC(=O)O)C(C)OCC(=O)O +AssemblyReady CCOC(C)N(C)C(C(=O)O)C(C=N)C(=O)O +AssemblyReady O=C(O)CCCCNC(=O)O +AssemblyReady CCOC(COC)=C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +INVALID +AssemblyReady CC(C)(CO)N(CCCCC(=O)O)CCC(=O)O +AssemblyReady COC(COC(C)CC(C)(C)CC(=O)O)C(=O)O +AssemblyReady COC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO +AssemblyReady CCCCCCC(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)COCCO +AssemblyReady CC(=CC(=O)O)N(C=N)C(C)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O +AssemblyReady CCC(C(=O)O)C(C)(N)CC(=O)O +AssemblyReady COCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +AssemblyReady CC(OCC(C)(C)CCC(=O)O)C(=O)O +AssemblyReady COCC(=O)C1=C(NCCC(C(=O)O)C(=O)O)COC1 +AssemblyReady CCCCC(=O)NC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady Cc1ccc(C(NC(=O)COCC=O)C(=O)O)n1CCCCC(=O)O +AssemblyReady COCCN(CCC(C)NCCOCC(=O)O)CC(=O)O +AssemblyReady CC(CC(=O)O)N(CC(=O)O)C(=O)CCO +AssemblyReady C=C1NCCC(C(=O)O)=C1C(=O)O +AssemblyReady CCCc1[nH]c(C)cc1OC(COCCOC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)N(C)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CNC(CC1CCC(NC(CO)C(=O)O)CC1)C(=O)O +AssemblyReady O=C(O)CCCCCCCCCCCCC(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady COCCOCCCCCCCC(CC(=O)O)C(=O)O +DISCONNECTED C.O=C(O)CCCC(=O)O +AssemblyReady O=C(O)CCCN1CCCCC(C(=O)O)C1 +AssemblyReady CC(CCCC(=O)O)C(=O)O +DISCONNECTED C.CCC.O=C(O)CCC(=O)O +DISCONNECTED CCC(=O)O.CCCC(=O)O +AssemblyReady CCN(NC(=O)O)C(=O)O +AssemblyReady COCCC(OC(=C(N)COCCO)C(C)(C)C(=O)O)C(=O)O +AssemblyReady C#CCC(=CCCNCCOCCC(=O)O)N1CCC(C(=O)O)CC1 +AssemblyReady CNCCC(CCCC(=O)O)CCC(=O)O +DISCONNECTED N.O=C(O)C(CO)C(=O)O +AssemblyReady CCCCCC(NC(C)C(=O)O)C(=O)O +AssemblyReady COC(C)OCCC(OC(=O)O)C1(C)CCC(C(=O)O)CO1 +AssemblyReady NC(CCCC1(C(=O)O)CCC1)C(=O)O +AssemblyReady CN1N=NCC1(C(=O)O)C(=O)O +AssemblyReady CC(C)(C)OCCN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CCCC(C)=NN(CC)CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(=O)CC(=O)O +AssemblyReady CC(C)C(=CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCNC(C)=C(C)CC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(=O)C(=O)O +AssemblyReady CCC(CCNC(C)=O)(CCC(=O)O)OC(=O)O +AssemblyReady O=C(O)CC(C(=O)O)C(=O)O +AssemblyReady NCCOC(=O)CCN(CCCCCCC(=O)O)CCC(=O)O +AssemblyReady O=C(O)CCC(=CCOc1ccccc1)C(=O)O +AssemblyReady O=C(O)CCCCCC(=O)NCC1CC(C(=O)O)C1 +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady CN(CCCCCC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCCC(=O)O +AssemblyReady CC(OCCCCC(O)CCCCCCC(=O)O)C(=O)O +AssemblyReady CCN(C(=O)NC)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady CCCCN(CCCC(=O)O)CCC(=O)C(=O)O +AssemblyReady CCCN(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(C)NC(CCCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady O=C(O)OCCOCCOC1CC(C(=O)O)OCCON1 +AssemblyReady CC(C)(C)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CC1CCC(C(=O)O)CC1 +AssemblyReady O=C(O)NCCCCCNCCCCCCNNC(=O)O +AssemblyReady Cc1nc(C)n(C)c1C(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)C(CCC1(CCCO)CC1)C(=O)O +AssemblyReady CC(=O)NC(CCCC(=O)O)CCCC(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady C=C(C(=O)O)c1occc1CC(=O)O +DISCONNECTED C.N=O.O=C(O)CCC(=O)O +AssemblyReady CCNCC(C)CC(C(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..d0c501b8f9990f01f65a3f6a96b8e4befe851b8d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_guid_s456_clean.smi @@ -0,0 +1,100 @@ +INVALID +CCOCCOCCCCOCCOCCOC(C)(C(=O)O)C(=O)O +O=C(O)C1CC(C(=O)O)C1 +CCN(CC)C(C)OC(C)=C(C(=O)O)C(=O)O +CC(C)CN(CC(=O)O)C(C)(C)C(=O)O +INVALID +CCCCCCC(CC(CO)OCCC(=O)O)C(=O)O +CCC(CCC(=O)O)C(=O)O +CCOCCOOCC(OCC)(C(C)OCC(=O)O)C(C)OC(=O)O +CCCCN(CC(=O)O)CC(=O)O +C#CCCN(CCCN(C)c1cccc(CC(=O)O)c1)CCC(=O)O +CC(C(=O)O)N(C)CC(=O)O +INVALID +CC(N)CCC(C(=O)O)C(=O)O +CC(C(=O)O)=C(C)C(=O)O +CCCCC(NC)=C(C(=O)O)C1CC(C)(C(=O)O)C1 +CC(CO)C(CCC(O)C(=O)O)CC(=O)O +CCOC(C)(C(C)=CN)C(C(=O)O)C(=O)O +CC(OCCN1CCC1)=C(OCC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +CCC(CC)(CCC(=O)O)C(C)OCC(=O)O +CCOC(C)N(C)C(C(=O)O)C(C=N)C(=O)O +O=C(O)CCCCNC(=O)O +CCOC(COC)=C(CCCC(=O)O)C(=O)O +CCCCCC(CC(=O)O)CC(=O)C(=O)O +INVALID +CC(C)(CO)N(CCCCC(=O)O)CCC(=O)O +COC(COC(C)CC(C)(C)CC(=O)O)C(=O)O +COC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO +CCCCCCC(C(=O)O)C(=O)O +CC(=O)O.O=C(O)COCCO +CC(=CC(=O)O)N(C=N)C(C)C(=O)O +CC(=O)O.CCCC(=O)O +CCC(C(=O)O)C(C)(N)CC(=O)O +COCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +CC(OCC(C)(C)CCC(=O)O)C(=O)O +COCC(=O)C1=C(NCCC(C(=O)O)C(=O)O)COC1 +CCCCC(=O)NC(CC(=O)O)C(=O)O +CCC(CC)(CC(=O)O)C(=O)O +Cc1ccc(C(NC(=O)COCC=O)C(=O)O)n1CCCCC(=O)O +COCCN(CCC(C)NCCOCC(=O)O)CC(=O)O +CC(CC(=O)O)N(CC(=O)O)C(=O)CCO +C=C1NCCC(C(=O)O)=C1C(=O)O +CCCc1[nH]c(C)cc1OC(COCCOC(C)CC(=O)O)C(=O)O +CC(C)C(C(=O)O)N(C)CC(=O)O +CCC(C)C(C(=O)O)C(=O)O +CNC(CC1CCC(NC(CO)C(=O)O)CC1)C(=O)O +O=C(O)CCCCCCCCCCCCC(=O)O +NC(=O)C(C(=O)O)C(=O)O +COCCOCCCCCCCC(CC(=O)O)C(=O)O +C.O=C(O)CCCC(=O)O +O=C(O)CCCN1CCCCC(C(=O)O)C1 +CC(CCCC(=O)O)C(=O)O +C.CCC.O=C(O)CCC(=O)O +CCC(=O)O.CCCC(=O)O +CCN(NC(=O)O)C(=O)O +COCCC(OC(=C(N)COCCO)C(C)(C)C(=O)O)C(=O)O +C#CCC(=CCCNCCOCCC(=O)O)N1CCC(C(=O)O)CC1 +CNCCC(CCCC(=O)O)CCC(=O)O +N.O=C(O)C(CO)C(=O)O +CCCCCC(NC(C)C(=O)O)C(=O)O +COC(C)OCCC(OC(=O)O)C1(C)CCC(C(=O)O)CO1 +NC(CCCC1(C(=O)O)CCC1)C(=O)O +CN1N=NCC1(C(=O)O)C(=O)O +CC(C)(C)OCCN(CCCC(=O)O)CCC(=O)O +CCC(CC(=O)O)C(=O)O +CCC(CCCC(C)=NN(CC)CC(=O)O)C(=O)O +O=C(O)CCC(=O)CC(=O)O +CC(C)C(=CC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +CCCNC(C)=C(C)CC(C(=O)O)C(=O)O +O=C(O)CCC(=O)C(=O)O +CCC(CCNC(C)=O)(CCC(=O)O)OC(=O)O +O=C(O)CC(C(=O)O)C(=O)O +NCCOC(=O)CCN(CCCCCCC(=O)O)CCC(=O)O +O=C(O)CCC(=CCOc1ccccc1)C(=O)O +O=C(O)CCCCCC(=O)NCC1CC(C(=O)O)C1 +CCCC(C(=O)O)C(=O)O +CN(CCCCCC(=O)O)CC(=O)O +C.O=C(O)CCCC(=O)O +CC(OCCCCC(O)CCCCCCC(=O)O)C(=O)O +CCN(C(=O)NC)C(C(=O)O)C(=O)O +O=C(O)CCCC(=O)CC(=O)O +CCCCN(CCCC(=O)O)CCC(=O)C(=O)O +CCCN(CCCCCCCC(=O)O)CC(=O)O +NCCC(CC(=O)O)C(=O)O +CC(C)(C)NC(CCCCC(=O)O)C(=O)O +O=C(O)CCCCCCCCC(=O)O +O=C(O)OCCOCCOC1CC(C(=O)O)OCCON1 +CC(C)(C)C(C(=O)O)C(=O)O +O=C(O)CC1CCC(C(=O)O)CC1 +O=C(O)NCCCCCNCCCCCCNNC(=O)O +Cc1nc(C)n(C)c1C(=O)C=C(CC(=O)O)C(=O)O +NC(CCC(=O)O)CC(=O)O +O=C(O)C(CCC1(CCCO)CC1)C(=O)O +CC(=O)NC(CCCC(=O)O)CCCC(=O)O +CCC(C)(C(=O)O)C(=O)O +C=C(C(=O)O)c1occc1CC(=O)O +C.N=O.O=C(O)CCC(=O)O +CCNCC(C)CC(C(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..eb20e0491223933b9805adf81a2c6974bc0b6dad --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s123.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +Valid CCC(CC)CCCC(C)O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CC(N)C(C)C(C)CO +DISCONNECTED CCNCC(O)=COO.CO +INVALID +DISCONNECTED C.C=O.COCCCCNC(C)=O.NCCC1CCN1 +DISCONNECTED C.C.C.C.CCCNC.CCCNCO +DISCONNECTED C.C.C=C=O.C=CCOO +DISCONNECTED C.CCCC.CCCN.O +DISCONNECTED C.CCCOC(C)=COC +DISCONNECTED C.C=CC.CCCCC.O +DISCONNECTED C.C.C.C.C.C.C=C(C)C +DISCONNECTED C.C.C#CCOC.C=C1C=COCC1 +DISCONNECTED CC1CCC1C.CCNN=NN(C)CC +INVALID +INVALID +DISCONNECTED C.C.C.C=C.CC.COC +INVALID +INVALID +INVALID +DISCONNECTED C.C#CN.C=CNC.OCCC=NOCO +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCCC.CCOCCOCCOCCOC +INVALID +INVALID +DISCONNECTED C.C.C.CCCO.O.O=O +DISCONNECTED C.C.C.CC.CC.CNC +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CCC.CCC(C)CO.N +INVALID +INVALID +INVALID +DISCONNECTED C.C.C1CCC2(C1)CO2.N +INVALID +DISCONNECTED C.C#C.CC(C)O.CNCC(C)n1ccnn1 +DISCONNECTED C=C(C=C(OC)C(=C)OO)NC.CC +INVALID +INVALID +DISCONNECTED C.CC.CCCC.NCOCCCO +DISCONNECTED CCC(N)=O.CCCO.CO.O +INVALID +INVALID +DISCONNECTED CCC=O.CCCCCC1CC1(C)CC(=O)NCC +DISCONNECTED C.CCCCOCCOC.COCCO +DISCONNECTED C.CCC.CCC1OCCOC(C)OC1C +DISCONNECTED C.C.C.CC1(C)CC1O.O +INVALID +DISCONNECTED C.CC=CCCCOC.CO +INVALID +DISCONNECTED C.C.C=NC.CCCCO.O +INVALID +DISCONNECTED CCN.CNCCC(C)OC.N +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C=NCC(OC)C(C)CCNC.CC +INVALID +DISCONNECTED C.CC1CN(C=O)CCN1C.CCOCC.CO +DISCONNECTED C.CC.CCCON(C)C.N +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CC.CCC1(C)CN2CN3CC21CC3=O +DISCONNECTED C.CCCNCC.CCN +INVALID +DISCONNECTED C.CCCCC(CC=O)NN=O.O +Valid CCCC1CC1CN1CC2=C(CCCCNC(O)C1)CC2 +INVALID +DISCONNECTED C.CCCC.CCCOC +INVALID +DISCONNECTED CCC(=O)N(C)C(C)C(O)CO.CN +DISCONNECTED C.C.C.CC.CCC=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..708cc601b3413585c36629de6a69a42f272a5e4a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s123_clean.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +CCC(CC)CCCC(C)O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.CC(N)C(C)C(C)CO +CCNCC(O)=COO.CO +INVALID +C.C=O.COCCCCNC(C)=O.NCCC1CCN1 +C.C.C.C.CCCNC.CCCNCO +C.C.C=C=O.C=CCOO +C.CCCC.CCCN.O +C.CCCOC(C)=COC +C.C=CC.CCCCC.O +C.C.C.C.C.C.C=C(C)C +C.C.C#CCOC.C=C1C=COCC1 +CC1CCC1C.CCNN=NN(C)CC +INVALID +INVALID +C.C.C.C=C.CC.COC +INVALID +INVALID +INVALID +C.C#CN.C=CNC.OCCC=NOCO +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.CCCC.CCOCCOCCOCCOC +INVALID +INVALID +C.C.C.CCCO.O.O=O +C.C.C.CC.CC.CNC +INVALID +INVALID +INVALID +INVALID +INVALID +CCC.CCC(C)CO.N +INVALID +INVALID +INVALID +C.C.C1CCC2(C1)CO2.N +INVALID +C.C#C.CC(C)O.CNCC(C)n1ccnn1 +C=C(C=C(OC)C(=C)OO)NC.CC +INVALID +INVALID +C.CC.CCCC.NCOCCCO +CCC(N)=O.CCCO.CO.O +INVALID +INVALID +CCC=O.CCCCCC1CC1(C)CC(=O)NCC +C.CCCCOCCOC.COCCO +C.CCC.CCC1OCCOC(C)OC1C +C.C.C.CC1(C)CC1O.O +INVALID +C.CC=CCCCOC.CO +INVALID +C.C.C=NC.CCCCO.O +INVALID +CCN.CNCCC(C)OC.N +INVALID +INVALID +INVALID +INVALID +C.C=NCC(OC)C(C)CCNC.CC +INVALID +C.CC1CN(C=O)CCN1C.CCOCC.CO +C.CC.CCCON(C)C.N +INVALID +INVALID +INVALID +INVALID +INVALID +C.CC.CCC1(C)CN2CN3CC21CC3=O +C.CCCNCC.CCN +INVALID +C.CCCCC(CC=O)NN=O.O +CCCC1CC1CN1CC2=C(CCCCNC(O)C1)CC2 +INVALID +C.CCCC.CCCOC +INVALID +CCC(=O)N(C)C(C)C(O)CO.CN +C.C.C.CC.CCC=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..cf52560000461eec387a4252f3120fdd1b87a37e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s42.smi @@ -0,0 +1,100 @@ +INVALID +DISCONNECTED C.CCCCCCCCCC(CO)OC.O +DISCONNECTED C.C.CC.CN.O=CCO +DISCONNECTED C.C.C=CC=CC=CCO.CC1=NC1 +Valid COCCON1COc2cc(ccc2OC)C(CN)O1 +INVALID +INVALID +DISCONNECTED C.C=CCC1CNC(=C)C1 +DISCONNECTED C.C.C.CC=CCNCC +INVALID +DISCONNECTED C.C=CNCCCCN.N=N +INVALID +INVALID +INVALID +Valid C#CCNC(=O)CCC1(CCCC)CC1 +INVALID +DISCONNECTED C.C.C=O.CC.O=CCO +DISCONNECTED C.CC1CN1C.CCC.O +INVALID +INVALID +DISCONNECTED C.C.C.CCC(N)=O.CO +DISCONNECTED C.C.C.CC(C)C.CCCN.O +DISCONNECTED CCCNOCC.CCNCO.N=O +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C=COCCCCCCN.CCCCC=O.N +INVALID +INVALID +DISCONNECTED C.C1CCCC2CCCCC2CC1 +Valid CC1CCNC2(N)CCC12 +Valid CCOCCCCCCOC(=O)C(CCO)OCCOCC +INVALID +INVALID +DISCONNECTED CC.CC=O.CCCCC.CN +DISCONNECTED C.C=C1C2CCCOCCOCC2N1C.CC +DISCONNECTED C.C.CC12CC1CN2C=O.CC=O.CCO +DISCONNECTED C.C.CCC.CCCN(C)CC.O +DISCONNECTED C.C.CCC.CCCC(C)=O.N +DISCONNECTED COC.O=CNCCCCCCCO +DISCONNECTED CCCC1=C(O)C(C)C(C)CC1.CCCCC.CN +DISCONNECTED CCCCN.CO.O=CO +DISCONNECTED CC.CCCCC(C)OO +DISCONNECTED C.CCCCCCCc1c[nH][nH]1.CNOCCCOCCO +INVALID +INVALID +DISCONNECTED C.CCCCCCCNC(O)CCC +INVALID +DISCONNECTED C.CC.CCCO.CNC +DISCONNECTED CC(C)CCC=C(CO)C(C)C.CNCCNC +DISCONNECTED C.CC.CCCCC.N.N +DISCONNECTED C.C=NNCCCOC1(O)CC12CO2 +DISCONNECTED CCC(=O)CC=C(N)CC.O +INVALID +INVALID +Valid CCCCCOC1C2COCCC(CCCCC)C21 +INVALID +DISCONNECTED C#CC(O)=C(O)CCCCOCCN.CO +DISCONNECTED CC.CC.CCCCCCNN.O +DISCONNECTED C.C.C.CCC.CNC.O.O +INVALID +DISCONNECTED C.CCC.CCCNC.N.O +DISCONNECTED CC.CCC.CCC.N.O +DISCONNECTED C.CCC(O)CCOCCOCCOCCN.CCC1CC1=O +DISCONNECTED C.C.C=CC(=CC(=C)CCNC)CCC +INVALID +DISCONNECTED C=C.C=CC(=C)N(N)C(=O)CCOCN +INVALID +DISCONNECTED C.C.COOCCCNCC(C)C +INVALID +INVALID +DISCONNECTED C.CCCCC(=O)N1CC1CC +INVALID +INVALID +INVALID +DISCONNECTED C.C.C.CCC.CCOC +DISCONNECTED C.C.CCNNNC.N.O +INVALID +INVALID +Valid CCCCCC1CCCCC(=O)N1OC +INVALID +DISCONNECTED CC.CCC=CC1(C(=O)OC)CN1.N +INVALID +INVALID +DISCONNECTED C.C.C.CC.CCC(C)C +DISCONNECTED C.CCC.N.NC(N)O.O +DISCONNECTED CCCCCCCCCC=O.NOCCOCCO +INVALID +DISCONNECTED C.C=NCCC.CC.CCC +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C.C=C(C)N=NN.CCC +INVALID +INVALID +Valid CN1CCN(C)C2(Cc3nnn4c3C(=O)C(C)(CC4)C2)C1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..7cd18a0efe3a32f15cf2e636bec42a170de76372 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s42_clean.smi @@ -0,0 +1,100 @@ +INVALID +C.CCCCCCCCCC(CO)OC.O +C.C.CC.CN.O=CCO +C.C.C=CC=CC=CCO.CC1=NC1 +COCCON1COc2cc(ccc2OC)C(CN)O1 +INVALID +INVALID +C.C=CCC1CNC(=C)C1 +C.C.C.CC=CCNCC +INVALID +C.C=CNCCCCN.N=N +INVALID +INVALID +INVALID +C#CCNC(=O)CCC1(CCCC)CC1 +INVALID +C.C.C=O.CC.O=CCO +C.CC1CN1C.CCC.O +INVALID +INVALID +C.C.C.CCC(N)=O.CO +C.C.C.CC(C)C.CCCN.O +CCCNOCC.CCNCO.N=O +INVALID +INVALID +INVALID +INVALID +C=COCCCCCCN.CCCCC=O.N +INVALID +INVALID +C.C1CCCC2CCCCC2CC1 +CC1CCNC2(N)CCC12 +CCOCCCCCCOC(=O)C(CCO)OCCOCC +INVALID +INVALID +CC.CC=O.CCCCC.CN +C.C=C1C2CCCOCCOCC2N1C.CC +C.C.CC12CC1CN2C=O.CC=O.CCO +C.C.CCC.CCCN(C)CC.O +C.C.CCC.CCCC(C)=O.N +COC.O=CNCCCCCCCO +CCCC1=C(O)C(C)C(C)CC1.CCCCC.CN +CCCCN.CO.O=CO +CC.CCCCC(C)OO +C.CCCCCCCc1c[nH][nH]1.CNOCCCOCCO +INVALID +INVALID +C.CCCCCCCNC(O)CCC +INVALID +C.CC.CCCO.CNC +CC(C)CCC=C(CO)C(C)C.CNCCNC +C.CC.CCCCC.N.N +C.C=NNCCCOC1(O)CC12CO2 +CCC(=O)CC=C(N)CC.O +INVALID +INVALID +CCCCCOC1C2COCCC(CCCCC)C21 +INVALID +C#CC(O)=C(O)CCCCOCCN.CO +CC.CC.CCCCCCNN.O +C.C.C.CCC.CNC.O.O +INVALID +C.CCC.CCCNC.N.O +CC.CCC.CCC.N.O +C.CCC(O)CCOCCOCCOCCN.CCC1CC1=O +C.C.C=CC(=CC(=C)CCNC)CCC +INVALID +C=C.C=CC(=C)N(N)C(=O)CCOCN +INVALID +C.C.COOCCCNCC(C)C +INVALID +INVALID +C.CCCCC(=O)N1CC1CC +INVALID +INVALID +INVALID +C.C.C.CCC.CCOC +C.C.CCNNNC.N.O +INVALID +INVALID +CCCCCC1CCCCC(=O)N1OC +INVALID +CC.CCC=CC1(C(=O)OC)CN1.N +INVALID +INVALID +C.C.C.CC.CCC(C)C +C.CCC.N.NC(N)O.O +CCCCCCCCCC=O.NOCCOCCO +INVALID +C.C=NCCC.CC.CCC +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.C.C=C(C)N=NN.CCC +INVALID +INVALID +CN1CCN(C)C2(Cc3nnn4c3C(=O)C(C)(CC4)C2)C1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..8cae786bbb2e4c0c7fcc84ea3e1264ea0746e342 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s456.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +DISCONNECTED C.CC.CCCC.COO +Valid COCCOCCOCCOCCNC(C)O +INVALID +INVALID +INVALID +DISCONNECTED C.CCCCC.CCO.CN +DISCONNECTED CCCCCCCOCCOCCOC.COCCOCCOC.O +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C=C.CC1CC1C=O.CO.N +Valid CNC1C(C)C1CCOC +INVALID +INVALID +DISCONNECTED C.CCCCCCCCC(=O)C(=O)NCC +INVALID +DISCONNECTED C.CC12CC13CCC(=O)N23 +DISCONNECTED C.C=CC.CCCCN1CCCCO1.CNC +INVALID +DISCONNECTED C.C.CCCCOC.CN.N +INVALID +INVALID +DISCONNECTED C.COCCO.COCCOC(CCCOCCOCCO)COC +Valid O=C1COC2OOCCOC2CCCOCCN1 +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C=CC=C(N=C)NCC.CCCNC +DISCONNECTED C.C.CC(C)C(N)CCN +DISCONNECTED CC.CCOC12CCC(C1)C(C)C2 +INVALID +DISCONNECTED C=C.CNO.O=CC1CCCC(=O)NC1 +INVALID +INVALID +DISCONNECTED C.CCCCCOO.CCN.O +INVALID +DISCONNECTED C#CC.CCNCC(=O)NCCN1CC2C(CC)C2(C)C1 +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CCCCC1(C)CC1CN.O +INVALID +Valid CCCCOCCCCCC(O)(CC)C(C)CC +DISCONNECTED C.NNCCCCNN=S +DISCONNECTED CC=CC=C(C)C(=O)C1CCCCOC1.CCCCN +DISCONNECTED C.C.C.C.C.CN=CNN +DISCONNECTED C.C.C.CC.CCC(=O)NCCCN.CO +DISCONNECTED C.C.C.CCC.CCO.N.O +DISCONNECTED C.CCC.CCO.CCO.O.O +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C=NC.C=O.CNCCN1CCNCC1 +DISCONNECTED C.C.C.C.C.C=C1CN1C +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCCCCCC1CCCC(CC)=C1NC.O.O +INVALID +INVALID +DISCONNECTED C.C.C.C.C.CC=C(C)CC +INVALID +DISCONNECTED C.C.CCC.CCC(C)C +INVALID +DISCONNECTED C.C.CCC.COCCO +INVALID +DISCONNECTED CC(C)N.COC1C=C1C.O +INVALID +DISCONNECTED C.C.CC(=O)C=O.CCc1cccc(C)c1.CN +INVALID +INVALID +DISCONNECTED C.C.C.CCCC(=O)NC.CCN.O +INVALID +INVALID +DISCONNECTED C.C.NCCNC(=O)CCCC=O.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C.CC(N)=C(N)O.CCO +INVALID +INVALID +INVALID +DISCONNECTED C.C.CC=O.CCNOC.O +INVALID +INVALID +DISCONNECTED C.C=CN(C)CCC(C)C +INVALID +DISCONNECTED C.C.CC(O)CC(O)C(N)=O +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..c0b2767225f556ec1284b3d7a28fde030fa5e887 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ft_noguid_s456_clean.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +C.CC.CCCC.COO +COCCOCCOCCOCCNC(C)O +INVALID +INVALID +INVALID +C.CCCCC.CCO.CN +CCCCCCCOCCOCCOC.COCCOCCOC.O +INVALID +INVALID +INVALID +INVALID +C.C=C.CC1CC1C=O.CO.N +CNC1C(C)C1CCOC +INVALID +INVALID +C.CCCCCCCCC(=O)C(=O)NCC +INVALID +C.CC12CC13CCC(=O)N23 +C.C=CC.CCCCN1CCCCO1.CNC +INVALID +C.C.CCCCOC.CN.N +INVALID +INVALID +C.COCCO.COCCOC(CCCOCCOCCO)COC +O=C1COC2OOCCOC2CCCOCCN1 +INVALID +INVALID +INVALID +INVALID +C=CC=C(N=C)NCC.CCCNC +C.C.CC(C)C(N)CCN +CC.CCOC12CCC(C1)C(C)C2 +INVALID +C=C.CNO.O=CC1CCCC(=O)NC1 +INVALID +INVALID +C.CCCCCOO.CCN.O +INVALID +C#CC.CCNCC(=O)NCCN1CC2C(CC)C2(C)C1 +INVALID +INVALID +INVALID +INVALID +CCCCC1(C)CC1CN.O +INVALID +CCCCOCCCCCC(O)(CC)C(C)CC +C.NNCCCCNN=S +CC=CC=C(C)C(=O)C1CCCCOC1.CCCCN +C.C.C.C.C.CN=CNN +C.C.C.CC.CCC(=O)NCCCN.CO +C.C.C.CCC.CCO.N.O +C.CCC.CCO.CCO.O.O +INVALID +INVALID +INVALID +INVALID +C.C=NC.C=O.CNCCN1CCNCC1 +C.C.C.C.C.C=C1CN1C +INVALID +INVALID +INVALID +INVALID +C.CCCCCCC1CCCC(CC)=C1NC.O.O +INVALID +INVALID +C.C.C.C.C.CC=C(C)CC +INVALID +C.C.CCC.CCC(C)C +INVALID +C.C.CCC.COCCO +INVALID +CC(C)N.COC1C=C1C.O +INVALID +C.C.CC(=O)C=O.CCc1cccc(C)c1.CN +INVALID +INVALID +C.C.C.CCCC(=O)NC.CCN.O +INVALID +INVALID +C.C.NCCNC(=O)CCCC=O.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.C.CC(N)=C(N)O.CCO +INVALID +INVALID +INVALID +C.C.CC=O.CCNOC.O +INVALID +INVALID +C.C=CN(C)CCC(C)C +INVALID +C.C.CC(O)CC(O)C(N)=O +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ftguid_pool.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ftguid_pool.smi new file mode 100644 index 0000000000000000000000000000000000000000..2100289b1ac8b27f0cbcdd407f0eae49f3e1672a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ftguid_pool.smi @@ -0,0 +1,300 @@ +C=C(CCCCCOC)NC(=C(O)CC)C(C(=O)O)C(=O)O +CC(C)CC(CO)C(CC(=O)O)CC(=O)O +C.C=CNC(=O)O.O=CO +INVALID +CCC(=O)OCC(CC(O)(CO)C(=O)O)OCC(=O)O +CCCCCCCC1(CCNC(=O)C(=O)O)CC(C(=O)O)C1 +O=C(O)C(=O)CCCC(=O)C(=O)O +CCCC(C(=O)O)C(=O)O +C.CCNC(=O)O.O=CO +CCCCCCCC(C(=O)O)C(=O)O +O=C(O)CC1CC(C(=O)O)C1 +CCCCC(CO)N(C(=O)O)C(=O)O +CCCC1=C(C(OCCOCC(OCCOC)C(=O)O)C(=O)O)O1 +CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O +O=C(O)C(CO)CC1CCCC1C(=O)O +CC(CC(=O)O)C(=O)O.O +NC(=O)C(C(=O)O)C(=O)O +CCC(C)(C(=O)O)C(=O)O +CN(CCC(CCO)N1CCC(C(=O)O)CC1)CCN(C)CC(=O)O +CCCCC(C=O)=C(OCC(=O)O)C(=O)O +CCNCC(=O)O.O=CO +O=C(O)CCCCCCC(=O)O +CC(C)OCCCC(C(=O)O)C(=O)O +CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO +O=C(O)CCOCCCCCCCOCCOC(CO)CCC(=O)O +INVALID +CCNC(CC(=O)O)=C1CCCC(CO)(CC(=O)O)CCC1 +O=C(O)CCCCCOCCC(=O)CC(=O)O +CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O +CCCCC(NC(=O)CCC(=O)NCCC=O)C(CC(=O)O)C(=O)O +CCC(C=CC(=O)O)=C(C)C(=O)O +O=C(O)NCCO.O=CO +CCOCCCCCCOCC=C(OCCC(=O)O)C(=O)O +CCOCC(CCOC(=O)O)C(=O)O +Cc1c(OCCOC(C)C(=O)O)cc2ccccc2c1OCC(=O)O +CC(C)N(C)C(C(=O)O)C(=O)O +COCCNC(=O)COOCC(=O)O.O=CO +CCC(C)(C)NCCCC(C(=O)O)C(=O)O +CCC(CC(=O)O)C(O)(O)C(=O)O +CC(C=O)=C(CC(=O)O)C(=O)O +O=C(O)CCC(CO)NC(=O)C(=O)O +CCNC(COCCOCC(N)C(=O)O)CC(=O)O +CC(=O)C(=O)O.CC(=O)O +CCCCC(=O)O.O=CO +CCN(CC)C(C(=O)O)=C(C(=O)O)c1cccc(CNC)c1 +C.CC(CC(=O)O)C(=O)O +CC(=NCCC(=O)O)NC(C)CC(=O)O +CCCCCC(O)(CC(=O)O)C(=O)O +O=C(O)CC(CCOCCCN1CC1)CC(=O)O +CC(=O)O.CCCC(=O)O +CCCOC(CC)=C(C)C(CCC(=O)O)C(=O)O +CC(C)C(C(=O)O)C(=O)O +COC(C(=O)O)=C(CC(=O)O)C(C)C +CC(C)(CC(=O)O)CC(=O)O +CCCCCCCC(CC(=O)O)C(=O)O +CC(O)=C(CC(=O)O)C(=O)O +COCCCCCCNCCC(C)(C(=O)O)C(=O)O +CCOCCOC(COCC(=O)O)(C(=O)O)C(C)OCCOCCN +CCCN(C(=O)O)N(C(=O)O)C1CCCC1 +O=C(O)NCCCCC(O)C(=O)O +CC(CCNC(=O)O)C(=O)O +CC(C)(O)C(CN1CCC(C(=O)O)CC1)C(=O)O +CC(C)C(CC(=O)O)C(=O)O +CC.CC.O=CO.O=CO +COCC(O)CN(CCCCCC(=O)O)C(C)OCCC(=O)O +CCCCC(CCCC(=O)O)CC(=O)O +CC(=O)CCOC(=O)C(CC(=O)O)C(=O)O +CCC(OC(=O)CC(N)C(=O)O)C(=O)O +INVALID +CNC(C(=O)O)C(C)C(C)C(=O)O +CC(=O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1 +CC1=C(C(=O)C(=O)O)CCCCCN1CCCCCCOCC(=O)O +CCCCCC(C(=O)O)C(=O)O +CCOCCOCCN(C)C1(C(=O)O)CCN(CCCC(=O)O)CC1 +CCN(CCC(=O)O)C(=C(OC)OCC(=O)O)C(C)(C)CC +CCCCC(C(=O)O)(C(=O)O)C(O)C=O +CCC(C)(C(=O)O)C(=O)O +CC(C)(C(=O)O)C(=O)O.O +CCCN(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C +CC(C)C(C(=O)O)C(=O)O +CCCNCCOC(=O)O.O=CC(=O)O +CCN(C)CCC(C)(CC(=O)O)CC(=O)O +CCNN(C)CCOC(=O)O.O=CO +O=C(O)C(CCCCCCOCCO)C(=O)O +CCCCCCC(C(=O)O)C(=O)O +CC(CC(=O)O)CC(=O)O +C.NC(CC(=O)O)C(=O)O +CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O +COC(C)=C(CCC(=O)O)C(=O)O +O=C(O)C(C(=O)O)C1CCC1 +CC(=C(CC(=O)O)C(=N)C(=O)O)N1CCCCC1 +CCCCC(NC(=O)C(=O)O)C(=O)O +CCOCCOC(OC(=O)O)C(CCC(=O)O)OC +INVALID +CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O +INVALID +CCC(CCC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +CCCCCC(C(=O)O)C(C)(C)C(=O)O +CCN(CC(=O)O)CC(=O)NCCCCCCCC(=O)O +CC(=O)O.CCOCC(=O)O +CCC(CC)=C(CC(=O)O)C(=O)O +CC(CCC(=O)O)C(=O)O +CCCC(=O)NC(C(=O)O)C1CCCC(C(=O)O)CCC1 +O=C(O)C(=O)C1CCC(C(=O)O)CC1 +CC(C(=O)O)C(C)(C)C(=O)O +CCCCNC(CC(=O)O)C(=O)O +NC(=O)CCC(CCCC(=O)O)CCCC(=O)O +CN(CCCCCNC(=O)O)CCOCCCCNC(=O)O +CCCC(CCC(=O)O)C(N)C(=O)O +CC(C)N(C)CCC(C(=O)O)C(=O)O +CCc1c(C(C)(CC(=O)O)C(=O)O)c(C)c(C)n(C)c1=O +CNCC(C(=O)O)N(CCCCC(=O)O)CCOCCOC +INVALID +CCC(C)(C(=O)O)C(CC(=O)O)OC +INVALID +CCCC(C(=O)O)C(=O)O +C.CCC(=NC(=O)O)C(=O)O +CC(C)(CCC(=O)O)C(=O)O +INVALID +CCc1cc(OC(=O)O)cc(C(=O)O)c1 +CC(=O)O.NC(=O)C(=O)O +CC(C(=O)O)=C(C)C(=O)O +CC(CCC(=O)O)C(=O)O +N.NC(CC(=O)O)C(=O)O +CC(CCC(=O)O)C(=O)O +CCCCCC(=N)C(C(=O)O)C(=O)O +O=C(O)CCCCNC(=O)CCC(=O)O +CC(C(=O)O)=C(C)C(=O)O +CCOC(=O)CCC(CC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +O=C(O)NCC#CCCCCNC(=O)O +CC(C(=O)O)=C(C)C(=O)O +Cc1cc(C(=O)O)cc2n[nH]c(C(=O)O)c12 +C#CCCCCC(C)=C(CC(=O)O)C(=O)O +CCC(C(=O)O)C(O)(C(=O)O)C(C)C +O=C(O)C1CC(C(=O)O)C1 +INVALID +O=C(O)CCCCNC(CCC(=O)O)=NCCCOCCCO +CCOCC(OCC(NCC(=O)O)C(=O)O)C1(CO)CCCCC1 +O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12 +O=C(O)CCN1CCC(C(=O)O)CC1 +CCCN(CC)C(C(=O)O)C(=O)O +CCCCCCNCCN(CC(=O)O)CC(=O)O +CC(CC(=O)O)C(CCN)CCC(=O)O +CNCC(C)(C(=O)O)C(=O)O +CC(C(=O)O)C(=O)C(=O)O +C#N.O=C(O)CCC(=O)O +CCNC(CCCCCC(=O)O)CCC(=O)O +COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O +INVALID +C=C.O=C(O)CCCCCC(=O)O.O=S +CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O +C.CC.O=C(O)OC(=O)O +INVALID +INVALID +CCCCN(CCC(=O)O)C(CC)CCC(=O)O +CC=C(CC(=O)O)C(=O)O +INVALID +NCCCNCCN(CCC(=O)O)CC(=O)O +O=C(O)CCCCCCC(=O)C(=O)O +CCCCC(C(=O)O)C(=O)O +C=C(O)C(OCCCCCC(=O)O)C(=O)O +CNC(C)(CCC(C)C(=O)O)C(=O)O +O=C(O)C=CCCCCC(=O)O +NCCCCCCCCCCNC(C(=O)O)=C(CCC(=O)O)C(=O)O +O=C(O)CCCCC(NCCC(=O)O)=C1CCCCNC1 +CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O +CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O +CCCNN(C(=O)O)C(=O)CC(C)C(=O)O +C.CC.N.O=CO.O=CO +O=C(O)CCN1CCCCCC1C(=O)O +CC=C(CCC(=O)O)C(=O)O +CS12=C3C=1C32CCN(CCCC(=O)O)CC(=O)O +CC(COC(=O)O)C(=O)O.O +CCC(CN)CC(C(=O)O)C(=O)O +CCCC(C(=O)O)=C(C)C(=O)O +CCCCCCCCC(CC(=O)O)C(=O)O +CC(=CC1=C=NN1CCC(=O)O)NOC(=O)O +CN(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1 +O=C(O)CCOCCOCCOCCOCCOCCC(=O)C(=O)O +O=C(O)CCCC(CCO)C(=O)C(=O)O +O=C(O)CCNCCC(OCCOCCCN1CCCCC1)C(=O)O +C=C(CCc1ccnc(CCC(=O)O)c1)C(=O)O +CCCCNC(=O)O.O=CO +O=C(O)CN(CO)C(=O)O +CCC(COC)C(C)(C(=N)OCC(=O)O)C(=O)O +NCC(CC(=O)O)C(=O)O +COc1cc(C(=O)O)cc(O)c1CCNC(=O)CCC(=O)O +COCCOC(C(=O)O)C(C)(O)COCCOC(C)C(=O)O +CCOCCCCC(CC)(C(=O)O)C(=O)O +CCNC.O=CO.O=CO +CCN(CC(=O)O)c1ccc(C)c(C(=O)O)c1 +CC(C)OCC(CC(=O)O)C(=O)O +CCCC(NC(CCCCCN)C(C)CC(=O)O)C(=O)O +CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC +CCC.O.O=CO.O=CO +CC(C)CC(=O)N(C)C1CC(C(CC(=O)O)CC(=O)O)C1 +CCCC(C)C(NC(=O)O)NC(=O)O +C.O=C(O)CCOC(=O)O +INVALID +CCOCCOCCCCOCCOCCOC(C)(C(=O)O)C(=O)O +O=C(O)C1CC(C(=O)O)C1 +CCN(CC)C(C)OC(C)=C(C(=O)O)C(=O)O +CC(C)CN(CC(=O)O)C(C)(C)C(=O)O +INVALID +CCCCCCC(CC(CO)OCCC(=O)O)C(=O)O +CCC(CCC(=O)O)C(=O)O +CCOCCOOCC(OCC)(C(C)OCC(=O)O)C(C)OC(=O)O +CCCCN(CC(=O)O)CC(=O)O +C#CCCN(CCCN(C)c1cccc(CC(=O)O)c1)CCC(=O)O +CC(C(=O)O)N(C)CC(=O)O +INVALID +CC(N)CCC(C(=O)O)C(=O)O +CC(C(=O)O)=C(C)C(=O)O +CCCCC(NC)=C(C(=O)O)C1CC(C)(C(=O)O)C1 +CC(CO)C(CCC(O)C(=O)O)CC(=O)O +CCOC(C)(C(C)=CN)C(C(=O)O)C(=O)O +CC(OCCN1CCC1)=C(OCC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +CCC(CC)(CCC(=O)O)C(C)OCC(=O)O +CCOC(C)N(C)C(C(=O)O)C(C=N)C(=O)O +O=C(O)CCCCNC(=O)O +CCOC(COC)=C(CCCC(=O)O)C(=O)O +CCCCCC(CC(=O)O)CC(=O)C(=O)O +INVALID +CC(C)(CO)N(CCCCC(=O)O)CCC(=O)O +COC(COC(C)CC(C)(C)CC(=O)O)C(=O)O +COC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO +CCCCCCC(C(=O)O)C(=O)O +CC(=O)O.O=C(O)COCCO +CC(=CC(=O)O)N(C=N)C(C)C(=O)O +CC(=O)O.CCCC(=O)O +CCC(C(=O)O)C(C)(N)CC(=O)O +COCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +CC(OCC(C)(C)CCC(=O)O)C(=O)O +COCC(=O)C1=C(NCCC(C(=O)O)C(=O)O)COC1 +CCCCC(=O)NC(CC(=O)O)C(=O)O +CCC(CC)(CC(=O)O)C(=O)O +Cc1ccc(C(NC(=O)COCC=O)C(=O)O)n1CCCCC(=O)O +COCCN(CCC(C)NCCOCC(=O)O)CC(=O)O +CC(CC(=O)O)N(CC(=O)O)C(=O)CCO +C=C1NCCC(C(=O)O)=C1C(=O)O +CCCc1[nH]c(C)cc1OC(COCCOC(C)CC(=O)O)C(=O)O +CC(C)C(C(=O)O)N(C)CC(=O)O +CCC(C)C(C(=O)O)C(=O)O +CNC(CC1CCC(NC(CO)C(=O)O)CC1)C(=O)O +O=C(O)CCCCCCCCCCCCC(=O)O +NC(=O)C(C(=O)O)C(=O)O +COCCOCCCCCCCC(CC(=O)O)C(=O)O +C.O=C(O)CCCC(=O)O +O=C(O)CCCN1CCCCC(C(=O)O)C1 +CC(CCCC(=O)O)C(=O)O +C.CCC.O=C(O)CCC(=O)O +CCC(=O)O.CCCC(=O)O +CCN(NC(=O)O)C(=O)O +COCCC(OC(=C(N)COCCO)C(C)(C)C(=O)O)C(=O)O +C#CCC(=CCCNCCOCCC(=O)O)N1CCC(C(=O)O)CC1 +CNCCC(CCCC(=O)O)CCC(=O)O +N.O=C(O)C(CO)C(=O)O +CCCCCC(NC(C)C(=O)O)C(=O)O +COC(C)OCCC(OC(=O)O)C1(C)CCC(C(=O)O)CO1 +NC(CCCC1(C(=O)O)CCC1)C(=O)O +CN1N=NCC1(C(=O)O)C(=O)O +CC(C)(C)OCCN(CCCC(=O)O)CCC(=O)O +CCC(CC(=O)O)C(=O)O +CCC(CCCC(C)=NN(CC)CC(=O)O)C(=O)O +O=C(O)CCC(=O)CC(=O)O +CC(C)C(=CC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +CCCNC(C)=C(C)CC(C(=O)O)C(=O)O +O=C(O)CCC(=O)C(=O)O +CCC(CCNC(C)=O)(CCC(=O)O)OC(=O)O +O=C(O)CC(C(=O)O)C(=O)O +NCCOC(=O)CCN(CCCCCCC(=O)O)CCC(=O)O +O=C(O)CCC(=CCOc1ccccc1)C(=O)O +O=C(O)CCCCCC(=O)NCC1CC(C(=O)O)C1 +CCCC(C(=O)O)C(=O)O +CN(CCCCCC(=O)O)CC(=O)O +C.O=C(O)CCCC(=O)O +CC(OCCCCC(O)CCCCCCC(=O)O)C(=O)O +CCN(C(=O)NC)C(C(=O)O)C(=O)O +O=C(O)CCCC(=O)CC(=O)O +CCCCN(CCCC(=O)O)CCC(=O)C(=O)O +CCCN(CCCCCCCC(=O)O)CC(=O)O +NCCC(CC(=O)O)C(=O)O +CC(C)(C)NC(CCCCC(=O)O)C(=O)O +O=C(O)CCCCCCCCC(=O)O +O=C(O)OCCOCCOC1CC(C(=O)O)OCCON1 +CC(C)(C)C(C(=O)O)C(=O)O +O=C(O)CC1CCC(C(=O)O)CC1 +O=C(O)NCCCCCNCCCCCCNNC(=O)O +Cc1nc(C)n(C)c1C(=O)C=C(CC(=O)O)C(=O)O +NC(CCC(=O)O)CC(=O)O +O=C(O)C(CCC1(CCCO)CC1)C(=O)O +CC(=O)NC(CCCC(=O)O)CCCC(=O)O +CCC(C)(C(=O)O)C(=O)O +C=C(C(=O)O)c1occc1CC(=O)O +C.N=O.O=C(O)CCC(=O)O +CCNCC(C)CC(C(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ftguid_scored.csv b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ftguid_scored.csv new file mode 100644 index 0000000000000000000000000000000000000000..1a49126a0d01dc7d337e40b5ef78d85b8ebfd1fa --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/ftguid_scored.csv @@ -0,0 +1,284 @@ +smiles,linker_mw,linker_logp,linker_tpsa,linker_hbd,linker_hba,linker_rotbonds,linker_rings,linker_hac,linker_sa,linker_qed,linker_valid,check_connected,check_attachment_sites,check_ring_closure,check_long_chain,check_linker_atom_count,check_protac_mw,check_representational,check_sa_score,assembly_ok,protac_smiles,protac_mw,protac_logp,protac_tpsa,protac_hbd,protac_hba,protac_rotbonds,protac_hac,ro5_violations,protac_valid,degrad_prob,degrad_notes +C=C(CCCCCOC)NC(=C(O)CC)C(C(=O)O)C(=O)O,315.4,2.26,116.1,4,5,12,0,22,3.27,0.248,True,True,True,True,True,True,True,True,True,True,C=C(CCCCCOC)NC(=C(O)CC)C(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1104.4,6.61,230.0,5.0,15.0,23.0,79.0,3.0,True,0.0065,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)CC(CO)C(CC(=O)O)CC(=O)O,232.3,1.21,94.8,3,3,8,0,16,3.15,0.584,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(CO)CC(C)C)CC1,1021.3,5.55,208.8,4.0,13.0,19.0,73.0,3.0,True,0.5985,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C.C=CNC(=O)O.O=CO,149.1,0.73,86.6,3,2,1,0,10,3.61,0.48,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCC(=O)OCC(CC(O)(CO)C(=O)O)OCC(=O)O,294.3,-1.39,150.6,4,7,10,0,20,3.69,0.357,True,True,True,True,True,True,True,True,True,True,CCC(=O)OCC(CC(O)(CO)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)OCC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1083.3,2.95,264.5,5.0,17.0,21.0,77.0,2.0,True,0.1123,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCCCC1(CCNC(=O)C(=O)O)CC(C(=O)O)C1,313.4,2.42,103.7,3,3,10,1,22,2.68,0.424,True,True,True,True,True,True,True,True,True,True,CCCCCCCC1(CCNC(=O)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC(C(=O)N2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnccc45)cc3OC)CC2)C1,1102.4,6.77,217.6,4.0,13.0,21.0,79.0,3.0,True,0.2186,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)C(=O)CCCC(=O)C(=O)O,188.1,-0.54,108.7,2,4,6,0,13,2.41,0.542,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(=O)CCCC(=O)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,977.2,3.81,222.7,3.0,14.0,17.0,70.0,2.0,True,0.0955,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCC(C(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.14,0.568,True,True,True,True,True,True,True,True,True,True,CCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,935.2,4.92,188.5,3.0,12.0,15.0,67.0,2.0,True,0.7935,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C.CCNC(=O)O.O=CO,151.2,0.61,86.6,3,2,1,0,10,2.77,0.479,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)NCCN[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,894.1,4.16,183.5,4.0,12.0,14.0,64.0,2.0,True,0.1142,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCCCC(C(=O)O)C(=O)O,202.2,2.13,74.6,2,2,8,0,14,2.0,0.467,True,True,True,True,True,True,True,True,True,True,CCCCCCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,991.3,6.48,188.5,3.0,12.0,19.0,71.0,3.0,True,0.5919,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CC1CC(C(=O)O)C1,158.2,0.57,74.6,2,2,3,1,11,2.23,0.629,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2CC(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2)CC1,947.2,4.92,188.5,3.0,12.0,14.0,68.0,2.0,True,0.1269,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCC(CO)N(C(=O)O)C(=O)O,205.2,1.2,98.1,3,3,5,0,14,3.27,0.626,True,True,True,True,True,True,True,True,True,True,CCCCC(CO)N(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,994.2,5.54,212.0,4.0,13.0,16.0,71.0,3.0,True,0.44,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCC1=C(C(OCCOCC(OCCOC)C(=O)O)C(=O)O)O1,348.3,0.63,124.0,2,7,15,1,24,3.91,0.41,False,True,True,False,True,True,True,True,True,True,CCCC1=C(C(OCCOCC(OCCOC)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(=O)N2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnccc45)cc3OC)CC2)O1,1137.4,4.98,238.0,3.0,17.0,26.0,81.0,2.0,True,0.1086,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O,274.3,0.15,106.9,3,4,10,0,19,2.51,0.387,True,True,True,True,True,True,True,True,True,True,CNC(=O)CCCCCCN(C)C(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1063.3,4.5,220.9,4.0,14.0,21.0,76.0,2.0,True,0.2905,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)C(CO)CC1CCCC1C(=O)O,216.2,0.57,94.8,3,3,5,1,15,3.48,0.624,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2CCCC2CC(CO)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1005.3,4.92,208.8,4.0,13.0,16.0,72.0,2.0,True,0.0565,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(CC(=O)O)C(=O)O.O,150.1,-0.64,106.1,2,2,3,0,10,2.63,0.557,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,921.1,4.53,188.5,3.0,12.0,14.0,66.0,2.0,True,0.6146,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +NC(=O)C(C(=O)O)C(=O)O,147.1,-1.74,117.7,3,3,3,0,10,2.61,0.409,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C(N)=O)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,936.1,2.6,231.6,4.0,13.0,14.0,67.0,2.0,True,0.1546,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(C)(C(=O)O)C(=O)O,146.1,0.57,74.6,2,2,3,0,10,2.67,0.571,True,True,True,True,True,True,True,True,True,True,CCC(C)(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,935.2,4.92,188.5,3.0,12.0,14.0,67.0,2.0,True,0.7935,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CN(CCC(CCO)N1CCC(C(=O)O)CC1)CCN(C)CC(=O)O,359.5,-0.13,104.5,3,6,12,1,25,3.14,0.443,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CN(C)CCN(C)CCC(CCO)N2CCC(C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1,1148.5,4.22,218.5,4.0,16.0,23.0,82.0,2.0,True,0.273,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCC(C=O)=C(OCC(=O)O)C(=O)O,230.2,0.82,100.9,2,4,8,0,16,3.07,0.363,True,True,True,True,True,True,True,True,True,True,CCCCC(C=O)=C(OCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1019.2,5.16,214.8,3.0,14.0,19.0,73.0,3.0,True,0.1716,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCNCC(=O)O.O=CO,149.1,-0.62,86.6,3,3,3,0,10,2.39,0.465,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CNCCN[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,908.1,3.57,183.5,4.0,13.0,16.0,65.0,2.0,True,0.2192,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCCCCCC(=O)O,174.2,1.5,74.6,2,2,7,0,12,1.62,0.573,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,963.2,5.84,188.5,3.0,12.0,18.0,69.0,3.0,True,0.1557,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)OCCCC(C(=O)O)C(=O)O,204.2,0.98,83.8,2,3,7,0,14,2.33,0.477,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CCCOC(C)C)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,993.2,5.32,197.8,3.0,13.0,18.0,71.0,3.0,True,0.0914,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO,277.3,-0.62,139.3,4,6,10,0,19,3.21,0.235,True,True,True,True,True,True,True,True,True,True,CCOCCOC(CC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)=C(N)CO,1066.3,3.72,253.2,5.0,16.0,21.0,76.0,2.0,True,0.0023,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCOCCCCCCCOCCOC(CO)CCC(=O)O,364.4,1.69,122.5,3,6,19,0,25,2.93,0.296,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCC(CO)OCCOCCCCCCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1153.5,6.03,236.4,4.0,16.0,30.0,82.0,3.0,True,0.0324,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCNC(CC(=O)O)=C1CCCC(CO)(CC(=O)O)CCC1,313.4,2.13,106.9,4,4,7,1,22,3.18,0.573,True,True,True,True,True,True,True,True,True,True,CCNC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)=C1CCCC(CO)(CC(=O)N2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnccc45)cc3OC)CC2)CCC1,1102.4,6.48,220.8,5.0,14.0,18.0,79.0,3.0,True,0.0006,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCCCCOCCC(=O)CC(=O)O,246.3,1.08,100.9,2,4,11,0,17,2.21,0.418,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC(=O)CCOCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1035.3,5.43,214.8,3.0,14.0,22.0,74.0,3.0,True,0.1559,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O,304.4,2.29,104.1,3,4,13,0,21,3.44,0.451,True,True,True,True,True,True,True,True,True,True,CCCCCCC(C)C(CC(O)CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)OCC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1093.4,6.64,218.0,4.0,14.0,24.0,78.0,3.0,True,0.1253,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCC(NC(=O)CCC(=O)NCCC=O)C(CC(=O)O)C(=O)O,358.4,0.32,149.9,4,5,14,0,25,3.33,0.258,True,True,True,True,True,True,True,True,True,True,CCCCC(NC(=O)CCC(=O)NCCC=O)C(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1147.4,4.67,263.8,5.0,15.0,25.0,82.0,2.0,True,0.4943,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(C=CC(=O)O)=C(C)C(=O)O,184.2,1.44,74.6,2,2,4,0,13,2.94,0.512,True,True,True,True,True,True,True,True,True,True,CCC(C=CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)=C(C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,973.2,5.79,188.5,3.0,12.0,15.0,70.0,3.0,True,0.0446,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)NCCO.O=CO,151.1,-1.05,106.9,4,3,2,0,10,2.42,0.376,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCOCCCCCCOCC=C(OCCC(=O)O)C(=O)O,318.4,2.06,102.3,2,5,15,0,22,2.72,0.271,True,True,True,True,True,True,True,True,True,True,CCOCCCCCCOCC=C(OCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1107.4,6.41,216.2,3.0,15.0,26.0,79.0,3.0,True,0.0112,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCOCC(CCOC(=O)O)C(=O)O,206.2,0.81,93.1,2,4,7,0,14,3.02,0.598,True,True,True,True,True,True,True,True,True,True,CCOCC(CCOC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,995.2,5.16,207.0,3.0,14.0,18.0,71.0,3.0,True,0.1196,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +Cc1c(OCCOC(C)C(=O)O)cc2ccccc2c1OCC(=O)O,348.4,2.48,102.3,2,5,9,2,25,2.76,0.671,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)COc2c(C)c(OCCOC(C)C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc3ccccc23)CC1,1137.4,6.83,216.2,3.0,15.0,20.0,82.0,3.0,True,0.0223,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)N(C)C(C(=O)O)C(=O)O,175.2,-0.14,77.8,2,3,4,0,12,2.77,0.582,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)N(C)C(C)C)CC1,964.2,4.21,191.8,3.0,13.0,15.0,69.0,2.0,True,0.1605,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COCCNC(=O)COOCC(=O)O.O=CO,253.2,-1.52,131.4,3,6,8,0,17,2.67,0.206,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)COOCC(=O)NCCOCN[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1012.2,3.01,228.2,4.0,16.0,21.0,72.0,2.0,True,0.2831,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(C)(C)NCCCC(C(=O)O)C(=O)O,231.3,1.33,86.6,3,3,8,0,16,2.52,0.433,True,True,True,True,True,True,True,True,True,True,CCC(C)(C)NCCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1020.3,5.68,200.6,4.0,13.0,19.0,73.0,3.0,True,0.5666,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CC(=O)O)C(O)(O)C(=O)O,192.2,-0.75,115.1,4,4,5,0,13,3.36,0.426,True,True,True,True,True,True,True,True,True,True,CCC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(O)(O)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,981.2,3.6,229.0,5.0,14.0,16.0,70.0,2.0,True,0.2446,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C=O)=C(CC(=O)O)C(=O)O,172.1,0.06,91.7,2,3,4,0,12,3.05,0.462,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)=C(C)C=O)CC1,961.2,4.41,205.6,3.0,13.0,15.0,69.0,2.0,True,0.0275,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCC(CO)NC(=O)C(=O)O,205.2,-1.59,123.9,4,4,5,0,14,2.75,0.401,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(=O)NC(CO)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,994.2,2.76,237.9,5.0,14.0,16.0,71.0,2.0,True,0.1275,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCNC(COCCOCC(N)C(=O)O)CC(=O)O,278.3,-1.12,131.1,4,6,12,0,19,3.28,0.33,True,True,True,True,True,True,True,True,True,True,CCNC(COCCOCC(N)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)CC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1067.3,3.23,245.0,5.0,16.0,23.0,76.0,2.0,True,0.331,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(=O)C(=O)O.CC(=O)O,148.1,-0.25,91.7,2,3,1,0,10,1.82,0.5,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CC(C)(C)[C@H](NCC(=O)C(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)CC1,909.1,3.08,208.8,4.0,14.0,17.0,65.0,2.0,False,0.3562,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCC(=O)O.O=CO,148.2,0.96,74.6,2,2,3,0,10,1.96,0.584,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCCCN[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,907.2,5.15,171.5,3.0,12.0,16.0,65.0,3.0,True,0.1941,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCN(CC)C(C(=O)O)=C(C(=O)O)c1cccc(CNC)c1,306.4,1.63,89.9,3,4,8,1,22,2.68,0.633,True,True,True,True,True,True,True,True,True,True,CCN(CC)C(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)=C(C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)c1cccc(CNC)c1,1095.4,5.98,203.8,4.0,14.0,19.0,79.0,3.0,True,0.0086,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C.CC(CC(=O)O)C(=O)O,148.2,0.82,74.6,2,2,3,0,10,2.7,0.621,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,921.1,4.53,188.5,3.0,12.0,14.0,66.0,2.0,True,0.6146,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(=NCCC(=O)O)NC(C)CC(=O)O,216.2,0.33,99.0,3,3,6,0,15,3.21,0.439,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC(C)NC(C)=NCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1005.3,4.68,212.9,4.0,13.0,17.0,72.0,2.0,True,0.1386,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCC(O)(CC(=O)O)C(=O)O,204.2,0.86,94.8,3,3,7,0,14,2.82,0.534,True,True,True,True,True,True,True,True,True,True,CCCCCC(O)(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,993.2,5.2,208.8,4.0,13.0,18.0,71.0,3.0,True,0.163,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CC(CCOCCCN1CC1)CC(=O)O,259.3,0.66,86.8,2,4,11,1,18,2.32,0.419,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC(CCOCCCN2CC2)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1048.3,5.01,200.8,3.0,14.0,22.0,75.0,3.0,True,0.1478,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(=O)O.CCCC(=O)O,148.2,0.96,74.6,2,2,2,0,10,1.76,0.611,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CC(C)(C)[C@H](NCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)CC1,881.1,3.51,191.7,4.0,13.0,16.0,63.0,2.0,False,0.7805,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCOC(CC)=C(C)C(CCC(=O)O)C(=O)O,258.3,2.66,83.8,2,3,9,0,18,3.37,0.621,True,True,True,True,True,True,True,True,True,True,CCCOC(CC)=C(C)C(CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1047.3,7.01,197.8,3.0,13.0,20.0,75.0,3.0,True,0.239,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)C(C(=O)O)C(=O)O,146.1,0.43,74.6,2,2,3,0,10,2.31,0.566,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)C)CC1,935.2,4.78,188.5,3.0,12.0,14.0,67.0,2.0,True,0.1856,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COC(C(=O)O)=C(CC(=O)O)C(C)C,202.2,1.1,83.8,2,3,5,0,14,3.1,0.515,True,True,True,True,True,True,True,True,True,True,COC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)=C(CC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)C(C)C,991.2,5.45,197.8,3.0,13.0,16.0,71.0,3.0,True,0.0092,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)(CC(=O)O)CC(=O)O,160.2,0.96,74.6,2,2,4,0,11,2.22,0.642,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC(C)(C)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,949.2,5.31,188.5,3.0,12.0,15.0,68.0,3.0,True,0.5871,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCCCC(CC(=O)O)C(=O)O,216.3,2.52,74.6,2,2,9,0,15,2.38,0.581,True,True,True,True,True,True,True,True,True,True,CCCCCCCC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1005.3,6.87,188.5,3.0,12.0,20.0,72.0,3.0,True,0.5768,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(O)=C(CC(=O)O)C(=O)O,160.1,0.38,94.8,3,3,3,0,11,2.78,0.409,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)=C(C)O)CC1,949.1,4.73,208.8,4.0,13.0,14.0,68.0,2.0,True,0.029,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COCCCCCCNCCC(C)(C(=O)O)C(=O)O,275.3,1.35,95.9,3,4,12,0,19,2.52,0.367,True,True,True,True,True,True,True,True,True,True,COCCCCCCNCCC(C)(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1064.4,5.7,209.8,4.0,14.0,23.0,76.0,3.0,True,0.3496,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCOCCOC(COCC(=O)O)(C(=O)O)C(C)OCCOCCN,367.4,-0.66,146.8,3,8,17,0,25,3.86,0.283,True,True,True,True,True,True,True,True,True,True,CCOCCOC(COCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)(C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)C(C)OCCOCCN,1156.4,3.69,260.7,4.0,18.0,28.0,82.0,2.0,True,0.1097,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCN(C(=O)O)N(C(=O)O)C1CCCC1,230.3,2.21,81.1,2,2,3,1,16,2.98,0.728,True,True,True,True,True,True,True,True,True,True,CCCN(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)N(C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)C1CCCC1,1019.3,6.56,195.0,3.0,12.0,14.0,73.0,3.0,True,0.6165,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)NCCCCC(O)C(=O)O,191.2,-0.13,106.9,4,3,6,0,13,2.64,0.437,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(O)CCCCNC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,980.2,4.22,220.8,5.0,13.0,17.0,70.0,2.0,True,0.0503,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(CCNC(=O)O)C(=O)O,161.2,0.36,86.6,3,2,4,0,11,2.67,0.555,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)CCNC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,950.2,4.71,200.6,4.0,12.0,15.0,68.0,2.0,True,0.2903,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)(O)C(CN1CCC(C(=O)O)CC1)C(=O)O,259.3,0.25,98.1,3,4,5,1,18,2.94,0.655,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CN2CCC(C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)C(C)(C)O)CC1,1048.3,4.6,212.0,4.0,14.0,16.0,75.0,2.0,True,0.0473,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)C(CC(=O)O)C(=O)O,160.2,0.82,74.6,2,2,4,0,11,2.6,0.638,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)C)CC1,949.2,5.17,188.5,3.0,12.0,15.0,68.0,3.0,True,0.0893,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC.CC.O=CO.O=CO,152.2,1.45,74.6,2,2,0,0,10,2.94,0.515,False,False,True,True,True,True,True,True,True,True,CCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)CN1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,851.1,4.45,154.4,3.0,12.0,15.0,61.0,2.0,True,0.8068,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COCC(O)CN(CCCCCC(=O)O)C(C)OCCC(=O)O,335.4,0.78,116.5,3,6,15,0,23,3.42,0.297,True,True,True,True,True,True,True,True,True,True,COCC(O)CN(CCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)OCCC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1124.4,5.13,230.5,4.0,16.0,26.0,80.0,3.0,True,0.1487,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCC(CCCC(=O)O)CC(=O)O,216.3,2.52,74.6,2,2,9,0,15,2.53,0.621,True,True,True,True,True,True,True,True,True,True,CCCCC(CCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)CC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1005.3,6.87,188.5,3.0,12.0,20.0,72.0,3.0,True,0.5768,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(=O)CCOC(=O)C(CC(=O)O)C(=O)O,232.2,-0.32,118.0,2,5,7,0,16,2.9,0.456,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(=O)OCCC(C)=O)CC1,1021.2,4.03,231.9,3.0,15.0,18.0,73.0,2.0,True,0.6135,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(OC(=O)CC(N)C(=O)O)C(=O)O,219.2,-0.81,126.9,3,5,6,0,15,3.11,0.498,True,True,True,True,True,True,True,True,True,True,CCC(OC(=O)CC(N)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1008.2,3.54,240.8,4.0,15.0,17.0,72.0,2.0,True,0.4995,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CNC(C(=O)O)C(C)C(C)C(=O)O,189.2,0.02,86.6,3,3,5,0,13,3.5,0.567,True,True,True,True,True,True,True,True,True,True,CNC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)C(C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,978.2,4.36,200.6,4.0,13.0,16.0,70.0,2.0,True,0.1599,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(=O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1,299.4,1.63,94.9,2,4,6,1,21,3.37,0.774,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC2CCCCN(C(C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C(C)C(C)=O)CC2)CC1,1088.4,5.98,208.8,3.0,14.0,17.0,78.0,3.0,True,0.0809,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC1=C(C(=O)C(=O)O)CCCCCN1CCCCCCOCC(=O)O,355.4,2.45,104.1,2,5,11,1,25,2.71,0.433,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)COCCCCCCN2CCCCCC(C(=O)C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)=C2C)CC1,1144.4,6.8,218.1,3.0,15.0,22.0,82.0,3.0,True,0.0002,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,2,6,0,12,2.03,0.471,True,True,True,True,True,True,True,True,True,True,CCCCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,963.2,5.7,188.5,3.0,12.0,17.0,69.0,3.0,True,0.6216,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCOCCOCCN(C)C1(C(=O)O)CCN(CCCC(=O)O)CC1,360.5,0.76,99.5,2,6,13,1,25,2.74,0.464,True,True,True,True,True,True,True,True,True,True,CCOCCOCCN(C)C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CCN(CCCC(=O)N2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnccc45)cc3OC)CC2)CC1,1149.5,5.1,213.5,3.0,16.0,24.0,82.0,3.0,True,0.4493,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCN(CCC(=O)O)C(=C(OC)OCC(=O)O)C(C)(C)CC,317.4,2.14,96.3,2,5,11,0,22,3.1,0.563,True,True,True,True,True,True,True,True,True,True,CCN(CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=C(OC)OCC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)C(C)(C)CC,1106.4,6.48,210.2,3.0,15.0,22.0,79.0,3.0,True,0.0073,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCC(C(=O)O)(C(=O)O)C(O)C=O,218.2,-0.11,111.9,3,4,7,0,15,3.52,0.406,True,True,True,True,True,True,True,True,True,True,CCCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)(C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)C(O)C=O,1007.2,4.24,225.8,4.0,14.0,18.0,72.0,2.0,True,0.1679,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(C)(C(=O)O)C(=O)O,146.1,0.57,74.6,2,2,3,0,10,2.67,0.571,True,True,True,True,True,True,True,True,True,True,CCC(C)(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,935.2,4.92,188.5,3.0,12.0,14.0,67.0,2.0,True,0.7935,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)(C(=O)O)C(=O)O.O,150.1,-0.64,106.1,2,2,2,0,10,2.66,0.51,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)(C)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,921.1,4.53,188.5,3.0,12.0,13.0,66.0,2.0,True,0.1984,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCN(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C,306.4,-0.39,121.5,4,6,11,0,21,3.69,0.381,True,True,True,True,True,True,True,True,True,True,CCCN(CN(CCO)C(O)(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)C(C)C,1095.4,3.95,235.5,5.0,16.0,22.0,78.0,2.0,True,0.0854,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)C(C(=O)O)C(=O)O,146.1,0.43,74.6,2,2,3,0,10,2.31,0.566,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)C)CC1,935.2,4.78,188.5,3.0,12.0,14.0,67.0,2.0,True,0.1856,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCNCCOC(=O)O.O=CC(=O)O,221.2,-0.05,112.9,3,5,6,0,15,2.41,0.249,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)OCCNCCCN[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,952.2,4.57,192.7,4.0,14.0,18.0,68.0,2.0,True,0.042,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCN(C)CCC(C)(CC(=O)O)CC(=O)O,231.3,1.28,77.8,2,3,8,0,16,2.75,0.658,True,True,True,True,True,True,True,True,True,True,CCN(C)CCC(C)(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)CC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1020.3,5.63,191.8,3.0,13.0,19.0,73.0,3.0,True,0.5666,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCNN(C)CCOC(=O)O.O=CO,208.2,-0.16,99.1,3,5,5,0,14,3.29,0.328,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CC(C)(C)[C@H](NCCNN(C)CCOC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)CC1,983.2,3.56,216.2,5.0,16.0,21.0,70.0,2.0,False,0.4095,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)C(CCCCCCOCCO)C(=O)O,248.3,0.73,104.1,3,4,11,0,17,2.26,0.368,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CCCCCCOCCO)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1037.3,5.08,218.0,4.0,14.0,22.0,74.0,3.0,True,0.0697,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCCC(C(=O)O)C(=O)O,188.2,1.74,74.6,2,2,7,0,13,2.01,0.471,True,True,True,True,True,True,True,True,True,True,CCCCCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,977.2,6.09,188.5,3.0,12.0,18.0,70.0,3.0,True,0.6069,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(CC(=O)O)CC(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.01,0.608,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC(C)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,935.2,4.92,188.5,3.0,12.0,15.0,67.0,2.0,True,0.6033,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C.NC(CC(=O)O)C(=O)O,149.1,-0.49,100.6,3,3,3,0,10,2.67,0.502,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(N)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,922.1,3.22,214.6,4.0,13.0,14.0,66.0,2.0,True,0.1495,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O,276.3,1.92,93.1,2,4,11,0,19,3.46,0.56,True,True,True,True,True,True,True,True,True,True,CCCCCC(C)(OC(CCOC)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1065.3,6.26,207.0,3.0,14.0,22.0,76.0,3.0,True,0.4084,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COC(C)=C(CCC(=O)O)C(=O)O,188.2,0.86,83.8,2,3,5,0,13,2.8,0.493,True,True,True,True,True,True,True,True,True,True,COC(C)=C(CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,977.2,5.2,197.8,3.0,13.0,16.0,70.0,3.0,True,0.0212,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)C(C(=O)O)C1CCC1,158.2,0.57,74.6,2,2,3,1,11,2.35,0.589,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C2CCC2)CC1,947.2,4.92,188.5,3.0,12.0,14.0,68.0,2.0,True,0.1269,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(=C(CC(=O)O)C(=N)C(=O)O)N1CCCCC1,254.3,1.33,101.7,3,4,5,1,18,3.05,0.642,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(=N)C(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)=C(C)N2CCCCC2)CC1,1043.3,5.67,215.6,4.0,14.0,16.0,75.0,3.0,True,0.0005,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCC(NC(=O)C(=O)O)C(=O)O,203.2,-0.17,103.7,3,3,5,0,14,2.43,0.538,True,True,True,True,True,True,True,True,True,True,CCCCC(NC(=O)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,992.2,4.18,217.6,4.0,13.0,16.0,71.0,2.0,True,0.4514,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCOCCOC(OC(=O)O)C(CCC(=O)O)OC,280.3,0.94,111.5,2,6,11,0,19,3.59,0.327,True,True,True,True,True,True,True,True,True,True,CCOCCOC(OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(CCC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)OC,1069.3,5.29,225.4,3.0,16.0,22.0,76.0,3.0,True,0.0367,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O,247.2,-0.42,123.9,4,4,8,0,17,2.52,0.341,True,True,True,True,True,True,True,True,True,True,CCCCCC(=O)NCC(O)(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1036.3,3.93,237.9,5.0,14.0,19.0,74.0,2.0,True,0.1588,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CCC(=O)O)C(=O)O,160.2,0.96,74.6,2,2,5,0,11,2.45,0.628,True,True,True,True,True,True,True,True,True,True,CCC(CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,949.2,5.31,188.5,3.0,12.0,16.0,68.0,3.0,True,0.202,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.54,0.608,True,True,True,True,True,True,True,True,True,True,CCC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,935.2,4.92,188.5,3.0,12.0,15.0,67.0,2.0,True,0.2197,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.3,2.38,74.6,2,2,7,0,15,2.93,0.641,True,True,True,True,True,True,True,True,True,True,CCCCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)(C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1005.3,6.73,188.5,3.0,12.0,18.0,72.0,3.0,True,0.5768,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCN(CC(=O)O)CC(=O)NCCCCCCCC(=O)O,302.4,0.93,106.9,3,4,13,0,21,2.05,0.437,True,True,True,True,True,True,True,True,True,True,CCN(CC(=O)NCCCCCCCC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C,1091.4,5.28,220.9,4.0,14.0,24.0,78.0,3.0,True,0.0977,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(=O)O.CCOCC(=O)O,164.2,0.2,83.8,2,3,3,0,11,1.88,0.622,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CC(C)(C)[C@H](NCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)CC1,881.1,3.51,191.7,4.0,13.0,16.0,63.0,2.0,False,0.7805,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CC)=C(CC(=O)O)C(=O)O,186.2,1.66,74.6,2,2,5,0,13,2.89,0.64,True,True,True,True,True,True,True,True,True,True,CCC(CC)=C(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,975.2,6.01,188.5,3.0,12.0,16.0,70.0,3.0,True,0.0408,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(CCC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.38,0.608,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,935.2,4.92,188.5,3.0,12.0,15.0,67.0,2.0,True,0.4241,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCC(=O)NC(C(=O)O)C1CCCC(C(=O)O)CCC1,299.4,2.03,103.7,3,3,6,1,21,2.68,0.696,True,True,True,True,True,True,True,True,True,True,CCCC(=O)NC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C1CCCC(C(=O)N2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnccc45)cc3OC)CC2)CCC1,1088.4,6.37,217.6,4.0,13.0,17.0,78.0,3.0,True,0.7466,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)C(=O)C1CCC(C(=O)O)CC1,200.2,0.53,91.7,2,3,3,1,14,2.25,0.648,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2CCC(C(=O)C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1,989.2,4.88,205.6,3.0,13.0,14.0,71.0,2.0,True,0.0786,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C(=O)O)C(C)(C)C(=O)O,160.2,0.82,74.6,2,2,3,0,11,3.04,0.64,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)(C)C(C)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,949.2,5.17,188.5,3.0,12.0,14.0,68.0,3.0,True,0.1708,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCNC(CC(=O)O)C(=O)O,189.2,0.3,86.6,3,3,7,0,13,2.36,0.501,True,True,True,True,True,True,True,True,True,True,CCCCNC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,978.2,4.65,200.6,4.0,13.0,18.0,70.0,2.0,True,0.3136,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +NC(=O)CCC(CCCC(=O)O)CCCC(=O)O,259.3,1.38,117.7,3,3,11,0,18,2.23,0.518,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCCC(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CCC(N)=O)CC1,1048.3,5.73,231.6,4.0,13.0,22.0,75.0,3.0,True,0.2095,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CN(CCCCCNC(=O)O)CCOCCCCNC(=O)O,319.4,1.42,111.1,4,4,14,0,22,2.36,0.36,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)NCCCCOCCN(C)CCCCCNC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1108.4,5.77,225.1,5.0,14.0,25.0,79.0,3.0,True,0.19,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCC(CCC(=O)O)C(N)C(=O)O,203.2,0.68,100.6,3,3,7,0,14,3.09,0.564,True,True,True,True,True,True,True,True,True,True,CCCC(CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(N)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,992.3,5.03,214.5,4.0,13.0,18.0,71.0,3.0,True,0.8784,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)N(C)CCC(C(=O)O)C(=O)O,203.2,0.5,77.8,2,3,6,0,14,2.47,0.615,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CCN(C)C(C)C)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,992.3,4.85,191.8,3.0,13.0,17.0,71.0,2.0,True,0.3513,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCc1c(C(C)(CC(=O)O)C(=O)O)c(C)c(C)n(C)c1=O,295.3,1.38,96.6,2,3,5,1,21,3.41,0.855,True,True,True,True,True,True,True,True,True,True,CCc1c(C(C)(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(=O)N2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnccc45)cc3OC)CC2)c(C)c(C)n(C)c1=O,1084.4,5.73,210.5,3.0,13.0,16.0,78.0,3.0,True,0.7335,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CNCC(C(=O)O)N(CCCCC(=O)O)CCOCCOC,320.4,-0.12,108.3,3,6,15,0,22,3.04,0.358,True,True,True,True,True,True,True,True,True,True,CNCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)N(CCCCC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)CCOCCOC,1109.4,4.23,222.3,4.0,16.0,26.0,79.0,2.0,True,0.0423,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(C)(C(=O)O)C(CC(=O)O)OC,204.2,0.98,83.8,2,3,6,0,14,3.56,0.673,True,True,True,True,True,True,True,True,True,True,CCC(C)(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(CC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)OC,993.2,5.32,197.8,3.0,13.0,17.0,71.0,3.0,True,0.6019,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCC(C(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.14,0.568,True,True,True,True,True,True,True,True,True,True,CCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,935.2,4.92,188.5,3.0,12.0,15.0,67.0,2.0,True,0.7935,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C.CCC(=NC(=O)O)C(=O)O,161.2,1.24,87.0,2,2,2,0,11,3.31,0.596,False,False,True,True,True,True,True,True,True,True,CCC(=NC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,934.1,4.95,200.9,3.0,12.0,13.0,67.0,2.0,True,0.1305,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)(CCC(=O)O)C(=O)O,160.2,0.96,74.6,2,2,4,0,11,2.16,0.642,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)(C)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,949.2,5.31,188.5,3.0,12.0,15.0,68.0,3.0,True,0.4037,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCc1cc(OC(=O)O)cc(C(=O)O)c1,210.2,2.0,83.8,2,3,3,1,15,2.02,0.588,True,True,True,True,True,True,True,True,True,True,CCc1cc(OC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(C(=O)N2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnccc45)cc3OC)CC2)c1,999.2,6.35,197.8,3.0,13.0,14.0,72.0,3.0,True,0.1918,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.7,3,3,0,0,10,1.95,0.368,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CN[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,865.1,3.98,171.5,3.0,12.0,13.0,62.0,2.0,True,0.2357,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C(=O)O)=C(C)C(=O)O,144.1,0.49,74.6,2,2,2,0,10,2.42,0.553,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)=C(C)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,933.1,4.84,188.5,3.0,12.0,13.0,67.0,2.0,True,0.0576,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(CCC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.38,0.608,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,935.2,4.92,188.5,3.0,12.0,15.0,67.0,2.0,True,0.4241,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +N.NC(CC(=O)O)C(=O)O,150.1,-0.97,135.6,4,4,3,0,10,2.64,0.408,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(N)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,922.1,3.22,214.6,4.0,13.0,14.0,66.0,2.0,True,0.1495,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(CCC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.38,0.608,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,935.2,4.92,188.5,3.0,12.0,15.0,67.0,2.0,True,0.4241,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCC(=N)C(C(=O)O)C(=O)O,201.2,1.37,98.5,3,3,7,0,14,2.74,0.329,True,True,True,True,True,True,True,True,True,True,CCCCCC(=N)C(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,990.2,5.72,212.4,4.0,13.0,18.0,71.0,3.0,True,0.0957,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCCCNC(=O)CCC(=O)O,217.2,0.22,103.7,3,3,8,0,15,1.75,0.504,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCC(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1006.2,4.57,217.6,4.0,13.0,19.0,72.0,2.0,True,0.1372,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C(=O)O)=C(C)C(=O)O,144.1,0.49,74.6,2,2,2,0,10,2.42,0.553,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)=C(C)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,933.1,4.84,188.5,3.0,12.0,13.0,67.0,2.0,True,0.0576,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCOC(=O)CCC(CC(=O)O)C(=O)O,218.2,0.51,100.9,2,4,7,0,15,2.51,0.603,True,True,True,True,True,True,True,True,True,True,CCOC(=O)CCC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1007.2,4.85,214.8,3.0,14.0,18.0,72.0,2.0,True,0.5471,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.54,0.608,True,True,True,True,True,True,True,True,True,True,CCC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,935.2,4.92,188.5,3.0,12.0,15.0,67.0,2.0,True,0.2197,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)NCC#CCCCCNC(=O)O,214.2,0.7,98.7,4,2,5,0,15,2.73,0.4,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)NCCCCC#CCNC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1003.2,5.04,212.6,5.0,12.0,16.0,72.0,3.0,True,0.0677,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C(=O)O)=C(C)C(=O)O,144.1,0.49,74.6,2,2,2,0,10,2.42,0.553,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)=C(C)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,933.1,4.84,188.5,3.0,12.0,13.0,67.0,2.0,True,0.0576,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +Cc1cc(C(=O)O)cc2n[nH]c(C(=O)O)c12,220.2,1.27,103.3,3,3,2,2,16,2.49,0.707,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)c2[nH]nc3cc(C(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc(C)c23)CC1,1009.2,5.62,217.2,4.0,13.0,13.0,73.0,3.0,True,0.2889,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C#CCCCCC(C)=C(CC(=O)O)C(=O)O,224.3,2.06,74.6,2,2,7,0,16,3.06,0.394,True,True,True,True,True,True,True,True,True,True,C#CCCCCC(C)=C(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1013.3,6.4,188.5,3.0,12.0,18.0,73.0,3.0,True,0.0492,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(C(=O)O)C(O)(C(=O)O)C(C)C,204.2,0.57,94.8,3,3,5,0,14,3.59,0.608,True,True,True,True,True,True,True,True,True,True,CCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(O)(C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)C(C)C,993.2,4.92,208.8,4.0,13.0,16.0,71.0,2.0,True,0.0527,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)C1CC(C(=O)O)C1,144.1,0.18,74.6,2,2,2,1,10,2.11,0.579,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2CC(C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2)CC1,933.1,4.53,188.5,3.0,12.0,13.0,67.0,2.0,True,0.1408,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCCCNC(CCC(=O)O)=NCCCOCCCO,332.4,0.88,128.5,4,5,15,0,23,2.68,0.199,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCC(=NCCCOCCCO)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1121.4,5.23,242.4,5.0,15.0,26.0,80.0,3.0,True,0.0316,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCOCC(OCC(NCC(=O)O)C(=O)O)C1(CO)CCCCC1,347.4,0.48,125.3,4,6,12,1,24,3.86,0.402,True,True,True,True,True,True,True,True,True,True,CCOCC(OCC(NCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)C1(CO)CCCCC1,1136.4,4.83,239.2,5.0,16.0,23.0,81.0,2.0,True,0.0543,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12,301.3,0.88,121.7,4,4,3,2,21,4.97,0.453,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2CCCCCC3C(CNC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC[N+]3([O-])N2)CC1,1090.4,5.23,235.7,5.0,14.0,14.0,78.0,3.0,True,0.9435,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCN1CCC(C(=O)O)CC1,201.2,0.26,77.8,2,3,4,1,14,1.81,0.682,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2CCN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1,990.2,4.61,191.8,3.0,13.0,15.0,71.0,2.0,True,0.1416,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCN(CC)C(C(=O)O)C(=O)O,189.2,0.26,77.8,2,3,6,0,13,2.64,0.586,True,True,True,True,True,True,True,True,True,True,CCCN(CC)C(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,978.2,4.6,191.8,3.0,13.0,17.0,70.0,2.0,True,0.6118,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCCNCCN(CC(=O)O)CC(=O)O,260.3,0.63,89.9,3,4,12,0,18,2.15,0.446,True,True,True,True,True,True,True,True,True,True,CCCCCCNCCN(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)CC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1049.4,4.97,203.8,4.0,14.0,23.0,75.0,2.0,True,0.541,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(CC(=O)O)C(CCN)CCC(=O)O,217.3,0.93,100.6,3,3,8,0,15,3.24,0.561,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCC(CCN)C(C)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1006.3,5.27,214.6,4.0,13.0,19.0,72.0,3.0,True,0.5294,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CNCC(C)(C(=O)O)C(=O)O,161.2,-0.62,86.6,3,3,4,0,11,2.89,0.478,True,True,True,True,True,True,True,True,True,True,CNCC(C)(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,950.2,3.73,200.6,4.0,13.0,15.0,68.0,2.0,True,0.308,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.7,2,3,3,0,10,2.86,0.408,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(=O)C(C)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,935.1,3.71,205.6,3.0,13.0,14.0,67.0,2.0,True,0.1128,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C#N.O=C(O)CCC(=O)O,145.1,0.08,98.4,2,3,3,0,10,1.98,0.585,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,907.1,4.28,188.5,3.0,12.0,14.0,65.0,2.0,True,0.2118,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCNC(CCCCCC(=O)O)CCC(=O)O,245.3,1.86,86.6,3,3,11,0,17,2.57,0.484,True,True,True,True,True,True,True,True,True,True,CCNC(CCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)CCC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1034.3,6.21,200.6,4.0,13.0,22.0,74.0,3.0,True,0.2428,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O,232.2,0.17,121.1,3,4,6,0,16,3.07,0.339,True,True,True,True,True,True,True,True,True,True,COC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)=C(C)CC(C(=O)O)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1021.2,4.51,235.1,4.0,14.0,17.0,73.0,2.0,False,0.2081,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C=C.O=C(O)CCCCCC(=O)O.O=S,236.3,1.57,91.7,2,4,6,0,15,2.16,0.537,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,949.2,5.45,188.5,3.0,12.0,17.0,68.0,3.0,True,0.1708,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O,273.4,2.21,86.6,3,3,11,0,19,3.27,0.537,True,True,True,True,True,True,True,True,True,True,CNCCC(CCC(CCC(C)C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1062.4,6.56,200.6,4.0,13.0,22.0,76.0,3.0,True,0.2626,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C.CC.O=C(O)OC(=O)O,152.1,2.02,83.8,2,3,0,0,10,3.06,0.409,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)OC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,895.1,4.71,197.8,3.0,13.0,11.0,64.0,2.0,True,0.1468,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCN(CCC(=O)O)C(CC)CCC(=O)O,259.3,2.21,77.8,2,3,11,0,18,2.8,0.595,True,True,True,True,True,True,True,True,True,True,CCCCN(CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(CC)CCC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1048.4,6.55,191.8,3.0,13.0,22.0,75.0,3.0,True,0.5358,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC=C(CC(=O)O)C(=O)O,144.1,0.49,74.6,2,2,3,0,10,2.71,0.565,True,True,True,True,True,True,True,True,True,True,CC=C(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,933.1,4.84,188.5,3.0,12.0,14.0,67.0,2.0,True,0.0305,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +NCCCNCCN(CCC(=O)O)CC(=O)O,247.3,-1.21,115.9,4,5,11,0,17,2.33,0.338,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CN(CCNCCCN)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1036.3,3.13,229.8,5.0,15.0,22.0,74.0,2.0,True,0.0675,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCCCCCC(=O)C(=O)O,202.2,1.07,91.7,2,3,8,0,14,1.99,0.453,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,991.2,5.41,205.6,3.0,13.0,19.0,71.0,3.0,True,0.0726,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCC(C(=O)O)C(=O)O,160.2,0.96,74.6,2,2,5,0,11,2.08,0.587,True,True,True,True,True,True,True,True,True,True,CCCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,949.2,5.31,188.5,3.0,12.0,16.0,68.0,3.0,True,0.6361,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C=C(O)C(OCCCCCC(=O)O)C(=O)O,232.2,1.17,104.1,3,4,9,0,16,3.13,0.407,True,True,True,True,True,True,True,True,True,True,C=C(O)C(OCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1021.3,5.52,218.0,4.0,14.0,20.0,73.0,3.0,True,0.0364,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CNC(C)(CCC(C)C(=O)O)C(=O)O,203.2,0.55,86.6,3,3,6,0,14,3.25,0.587,True,True,True,True,True,True,True,True,True,True,CNC(C)(CCC(C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,992.3,4.9,200.6,4.0,13.0,17.0,71.0,2.0,True,0.3513,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)C=CCCCCC(=O)O,172.2,1.27,74.6,2,2,6,0,12,2.1,0.467,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCCCC=CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,961.2,5.62,188.5,3.0,12.0,17.0,69.0,3.0,True,0.0821,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +NCCCCCCCCCCNC(C(=O)O)=C(CCC(=O)O)C(=O)O,358.4,1.94,149.9,5,5,16,0,25,2.68,0.207,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CCC(=O)O)=C(NCCCCCCCCCCN)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1147.5,6.29,263.9,6.0,15.0,27.0,82.0,4.0,False,0.0021,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCCCC(NCCC(=O)O)=C1CCCCNC1,298.4,1.72,98.7,4,4,9,1,21,2.75,0.484,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCNC(CCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)=C2CCCCNC2)CC1,1087.4,6.07,212.6,5.0,14.0,20.0,78.0,3.0,True,0.0002,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O,270.3,2.37,99.0,3,4,10,0,19,2.96,0.245,True,True,True,True,True,True,True,True,True,True,CCC=NNC(C)=C(CCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1059.3,6.71,212.9,4.0,14.0,21.0,76.0,3.0,True,0.0003,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O,218.2,-0.05,115.1,4,4,5,0,15,3.3,0.38,True,True,True,True,True,True,True,True,True,True,CCC(C)=C(CC(O)(O)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1007.2,4.3,229.0,5.0,14.0,16.0,72.0,2.0,True,0.3427,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCNN(C(=O)O)C(=O)CC(C)C(=O)O,232.2,0.52,106.9,3,4,6,0,16,3.45,0.576,True,True,True,True,True,True,True,True,True,True,CCCNN(C(=O)CC(C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C,1021.3,4.87,220.9,4.0,14.0,17.0,73.0,2.0,True,0.6812,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C.CC.N.O=CO.O=CO,155.2,1.23,109.6,3,3,0,0,10,3.61,0.455,False,False,True,True,True,True,True,True,True,True,CCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)CN1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,851.1,4.45,154.4,3.0,12.0,15.0,61.0,2.0,True,0.8068,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCN1CCCCCC1C(=O)O,215.2,0.79,77.8,2,3,4,1,15,2.42,0.725,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2CCCCCN2CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1004.3,5.14,191.8,3.0,13.0,15.0,72.0,3.0,True,0.0854,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC=C(CCC(=O)O)C(=O)O,158.2,0.88,74.6,2,2,4,0,11,2.55,0.595,True,True,True,True,True,True,True,True,True,True,CC=C(CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,947.2,5.23,188.5,3.0,12.0,15.0,68.0,3.0,True,0.0261,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CS12=C3C=1C32CCN(CCCC(=O)O)CC(=O)O,271.3,0.19,77.8,2,3,9,4,18,3.46,0.585,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CN(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CCC23C4=S2(C)=C43)CC1,1060.4,4.53,191.8,3.0,13.0,20.0,75.0,2.0,True,0.0323,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(COC(=O)O)C(=O)O.O,166.1,-0.42,115.3,2,3,3,0,11,3.02,0.552,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)COC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,937.1,4.75,197.8,3.0,13.0,14.0,67.0,2.0,True,0.5141,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CN)CC(C(=O)O)C(=O)O,189.2,0.15,100.6,3,3,6,0,13,3.05,0.516,True,True,True,True,True,True,True,True,True,True,CCC(CN)CC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,978.2,4.49,214.5,4.0,13.0,17.0,70.0,2.0,True,0.3165,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCC(C(=O)O)=C(C)C(=O)O,172.2,1.27,74.6,2,2,4,0,12,2.74,0.626,True,True,True,True,True,True,True,True,True,True,CCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)=C(C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,961.2,5.62,188.5,3.0,12.0,15.0,69.0,3.0,True,0.2655,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCCCCC(CC(=O)O)C(=O)O,230.3,2.91,74.6,2,2,10,0,16,2.38,0.566,True,True,True,True,True,True,True,True,True,True,CCCCCCCCC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1019.3,7.26,188.5,3.0,12.0,21.0,73.0,3.0,True,0.5616,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(=CC1=C=NN1CCC(=O)O)NOC(=O)O,241.2,0.35,111.5,3,6,6,1,17,4.16,0.575,False,True,True,False,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)ONC(C)=CC2=C=NN2CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1030.2,4.7,225.4,4.0,16.0,17.0,74.0,2.0,True,0.0041,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CN(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1,285.3,0.95,98.1,3,4,8,1,20,3.16,0.574,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)=C(CO)CCC2CC(N(C)C)C2)CC1,1074.4,5.3,212.0,4.0,14.0,19.0,77.0,3.0,True,0.0116,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCOCCOCCOCCOCCOCCC(=O)C(=O)O,366.4,-0.41,137.8,2,8,19,0,25,2.47,0.229,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1155.4,3.94,251.8,3.0,18.0,30.0,82.0,2.0,True,0.0408,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCCC(CCO)C(=O)C(=O)O,218.2,-0.11,111.9,3,4,8,0,15,3.0,0.49,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(=O)C(CCO)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1007.2,4.24,225.8,4.0,14.0,19.0,72.0,2.0,True,0.0938,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCNCCC(OCCOCCCN1CCCCC1)C(=O)O,360.5,0.8,108.3,3,6,15,1,25,2.89,0.368,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CCNCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)OCCOCCCN2CCCCC2)CC1,1149.5,5.15,222.3,4.0,16.0,26.0,82.0,3.0,True,0.0074,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C=C(CCc1ccnc(CCC(=O)O)c1)C(=O)O,249.3,1.67,87.5,2,3,7,1,18,2.41,0.718,True,True,True,True,True,True,True,True,True,True,C=C(CCc1ccnc(CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c1)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1038.3,6.02,201.4,3.0,13.0,18.0,75.0,3.0,True,0.046,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCNC(=O)O.O=CO,163.2,0.75,86.6,3,2,3,0,11,2.15,0.423,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)NCCCCN[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,922.2,4.94,183.5,4.0,12.0,16.0,66.0,2.0,True,0.0942,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CN(CO)C(=O)O,149.1,-1.0,98.1,3,3,3,0,10,2.6,0.447,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)N(CO)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,938.1,3.35,212.0,4.0,13.0,14.0,67.0,2.0,True,0.1307,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(COC)C(C)(C(=N)OCC(=O)O)C(=O)O,261.3,0.83,116.9,3,5,8,0,18,3.93,0.44,True,True,True,True,True,True,True,True,True,True,CCC(COC)C(C)(C(=N)OCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1050.3,5.18,230.8,4.0,15.0,19.0,75.0,3.0,True,0.1491,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +NCC(CC(=O)O)C(=O)O,147.1,-0.88,100.6,3,3,4,0,10,2.77,0.479,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CN)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,936.1,3.47,214.6,4.0,13.0,15.0,67.0,2.0,True,0.3285,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COc1cc(C(=O)O)cc(O)c1CCNC(=O)CCC(=O)O,311.3,0.62,133.2,4,5,8,1,22,2.17,0.553,True,True,True,True,True,True,True,True,True,True,COc1cc(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(O)c1CCNC(=O)CCC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1100.3,4.97,247.1,5.0,15.0,19.0,79.0,2.0,True,0.1023,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COCCOC(C(=O)O)C(C)(O)COCCOC(C)C(=O)O,324.3,-0.64,131.8,3,7,13,0,22,3.84,0.378,True,True,True,True,True,True,True,True,True,True,COCCOC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)(O)COCCOC(C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1113.3,3.71,245.7,4.0,17.0,24.0,79.0,2.0,True,0.0494,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCOCCCCC(CC)(C(=O)O)C(=O)O,232.3,1.76,83.8,2,3,9,0,16,2.53,0.467,True,True,True,True,True,True,True,True,True,True,CCOCCCCC(CC)(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1021.3,6.11,197.8,3.0,13.0,20.0,73.0,3.0,True,0.1829,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCNC.O=CO.O=CO,151.2,-0.37,86.6,3,3,1,0,10,2.87,0.445,False,False,True,True,True,True,True,True,True,True,CNCCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)CN1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,880.1,3.65,166.4,4.0,13.0,17.0,63.0,2.0,True,0.4819,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCN(CC(=O)O)c1ccc(C)c(C(=O)O)c1,237.3,1.6,77.8,2,3,5,1,17,2.05,0.813,True,True,True,True,True,True,True,True,True,True,CCN(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(C)c(C(=O)N2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnccc45)cc3OC)CC2)c1,1026.3,5.95,191.8,3.0,13.0,16.0,74.0,3.0,True,0.4905,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)OCC(CC(=O)O)C(=O)O,190.2,0.59,83.8,2,3,6,0,13,2.88,0.64,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(COC(C)C)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,979.2,4.93,197.8,3.0,13.0,17.0,70.0,2.0,True,0.1019,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCC(NC(CCCCCN)C(C)CC(=O)O)C(=O)O,302.4,1.83,112.6,4,4,13,0,21,3.43,0.386,True,True,True,True,True,True,True,True,True,True,CCCC(NC(CCCCCN)C(C)CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1091.4,6.18,226.6,5.0,14.0,24.0,78.0,3.0,True,0.7088,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC,245.3,0.86,103.7,3,3,8,0,17,3.06,0.55,True,True,True,True,True,True,True,True,True,True,CCCCC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)(C(=O)NCC)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1034.3,5.21,217.6,4.0,13.0,19.0,74.0,3.0,True,0.5717,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC.O.O=CO.O=CO,154.2,-0.01,106.1,2,2,0,0,10,2.93,0.478,False,False,True,True,True,True,True,True,True,True,CCCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)CN1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,865.1,4.84,154.4,3.0,12.0,16.0,62.0,2.0,True,0.8042,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)CC(=O)N(C)C1CC(C(CC(=O)O)CC(=O)O)C1,299.4,1.84,94.9,2,3,8,1,21,2.84,0.713,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C2CC(N(C)C(=O)CC(C)C)C2)CC1,1088.4,6.18,208.8,3.0,13.0,19.0,78.0,3.0,True,0.2564,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCC(C)C(NC(=O)O)NC(=O)O,204.2,1.28,98.7,4,2,5,0,14,3.24,0.507,True,True,True,True,True,True,True,True,True,True,CCCC(C)C(NC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)NC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,993.2,5.63,212.6,5.0,12.0,16.0,71.0,3.0,True,0.1699,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C.O=C(O)CCOC(=O)O,150.1,0.79,83.8,2,3,3,0,10,2.43,0.581,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)OCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,923.1,4.5,197.8,3.0,13.0,14.0,66.0,2.0,True,0.1617,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCOCCOCCCCOCCOCCOC(C)(C(=O)O)C(=O)O,366.4,0.8,120.8,2,7,18,0,25,2.81,0.268,True,True,True,True,True,True,True,True,True,True,CCOCCOCCCCOCCOCCOC(C)(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1155.4,5.14,234.7,3.0,17.0,29.0,82.0,3.0,True,0.0447,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)C1CC(C(=O)O)C1,144.1,0.18,74.6,2,2,2,1,10,2.11,0.579,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2CC(C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2)CC1,933.1,4.53,188.5,3.0,12.0,13.0,67.0,2.0,True,0.1408,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCN(CC)C(C)OC(C)=C(C(=O)O)C(=O)O,245.3,1.13,87.1,2,4,7,0,17,3.5,0.23,True,True,True,True,True,True,True,True,True,True,CCN(CC)C(C)OC(C)=C(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1034.3,5.48,201.0,3.0,14.0,18.0,74.0,3.0,True,0.027,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)CN(CC(=O)O)C(C)(C)C(=O)O,217.3,0.89,77.8,2,3,6,0,15,2.62,0.691,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)(C)N(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC(C)C)CC1,1006.3,5.24,191.8,3.0,13.0,17.0,72.0,3.0,True,0.3324,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCCC(CC(CO)OCCC(=O)O)C(=O)O,290.4,1.9,104.1,3,4,13,0,20,3.2,0.447,True,True,True,True,True,True,True,True,True,True,CCCCCCC(CC(CO)OCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1079.4,6.25,218.0,4.0,14.0,24.0,77.0,3.0,True,0.3911,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CCC(=O)O)C(=O)O,160.2,0.96,74.6,2,2,5,0,11,2.45,0.628,True,True,True,True,True,True,True,True,True,True,CCC(CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,949.2,5.31,188.5,3.0,12.0,16.0,68.0,3.0,True,0.202,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCOCCOOCC(OCC)(C(C)OCC(=O)O)C(C)OC(=O)O,368.4,1.32,130.0,2,8,15,0,25,4.37,0.189,True,True,True,True,True,True,True,True,True,True,CCOCCOOCC(OCC)(C(C)OCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)OC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1157.4,5.67,243.9,3.0,18.0,26.0,82.0,3.0,True,0.1147,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCN(CC(=O)O)CC(=O)O,189.2,0.26,77.8,2,3,7,0,13,2.01,0.6,True,True,True,True,True,True,True,True,True,True,CCCCN(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)CC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,978.2,4.61,191.8,3.0,13.0,18.0,70.0,2.0,True,0.6118,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C#CCCN(CCCN(C)c1cccc(CC(=O)O)c1)CCC(=O)O,346.4,1.94,81.1,2,4,12,1,25,2.59,0.563,True,True,True,True,True,True,True,True,True,True,C#CCCN(CCCN(C)c1cccc(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c1)CCC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1135.4,6.29,195.0,3.0,14.0,23.0,82.0,3.0,True,0.4626,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C(=O)O)N(C)CC(=O)O,161.2,-0.52,77.8,2,3,4,0,11,2.63,0.579,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CN(C)C(C)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,950.2,3.82,191.8,3.0,13.0,15.0,68.0,2.0,True,0.4104,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(N)CCC(C(=O)O)C(=O)O,175.2,-0.1,100.6,3,3,5,0,12,2.94,0.506,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CCC(C)N)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,964.2,4.25,214.6,4.0,13.0,16.0,69.0,2.0,True,0.5788,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C(=O)O)=C(C)C(=O)O,144.1,0.49,74.6,2,2,2,0,10,2.42,0.553,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)=C(C)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,933.1,4.84,188.5,3.0,12.0,13.0,67.0,2.0,True,0.0576,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCC(NC)=C(C(=O)O)C1CC(C)(C(=O)O)C1,269.3,2.24,86.6,3,3,7,1,19,3.25,0.617,True,True,True,True,True,True,True,True,True,True,CCCCC(NC)=C(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C1CC(C)(C(=O)N2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnccc45)cc3OC)CC2)C1,1058.4,6.58,200.6,4.0,13.0,18.0,76.0,3.0,True,0.0016,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(CO)C(CCC(O)C(=O)O)CC(=O)O,234.2,-0.07,115.1,4,4,8,0,16,3.71,0.467,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC(CCC(O)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)CO)CC1,1023.3,4.28,229.0,5.0,14.0,19.0,73.0,2.0,True,0.2578,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCOC(C)(C(C)=CN)C(C(=O)O)C(=O)O,231.2,0.43,109.9,3,4,6,0,16,3.88,0.572,True,True,True,True,True,True,True,True,True,True,CCOC(C)(C(C)=CN)C(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1020.3,4.78,223.8,4.0,14.0,17.0,73.0,2.0,True,0.005,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(OCCN1CCC1)=C(OCC(=O)O)C(=O)O,259.3,0.13,96.3,2,5,8,1,18,2.8,0.472,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(OCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)=C(C)OCCN2CCC2)CC1,1048.3,4.47,210.2,3.0,15.0,19.0,75.0,2.0,True,0.0047,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.54,0.608,True,True,True,True,True,True,True,True,True,True,CCC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,935.2,4.92,188.5,3.0,12.0,15.0,67.0,2.0,True,0.2197,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CC)(CCC(=O)O)C(C)OCC(=O)O,246.3,2.15,83.8,2,3,9,0,17,3.41,0.651,True,True,True,True,True,True,True,True,True,True,CCC(CC)(CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)OCC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1035.3,6.49,197.8,3.0,13.0,20.0,74.0,3.0,True,0.0801,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCOC(C)N(C)C(C(=O)O)C(C=N)C(=O)O,246.3,0.1,110.9,3,5,8,0,17,4.41,0.414,True,True,True,True,True,True,True,True,True,True,CCOC(C)N(C)C(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C=N)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1035.3,4.45,224.8,4.0,15.0,19.0,74.0,2.0,True,0.0493,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCCCNC(=O)O,161.2,0.51,86.6,3,2,5,0,11,1.83,0.512,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,950.2,4.86,200.6,4.0,12.0,16.0,68.0,2.0,True,0.0871,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCOC(COC)=C(CCCC(=O)O)C(=O)O,246.3,1.26,93.1,2,4,9,0,17,2.78,0.47,True,True,True,True,True,True,True,True,True,True,CCOC(COC)=C(CCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1035.3,5.61,207.0,3.0,14.0,20.0,74.0,3.0,True,0.308,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.3,1.7,91.7,2,3,9,0,16,2.81,0.464,True,True,True,True,True,True,True,True,True,True,CCCCCC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)CC(=O)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1019.3,6.05,205.6,3.0,13.0,20.0,73.0,3.0,True,0.3809,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)(CO)N(CCCCC(=O)O)CCC(=O)O,261.3,0.79,98.1,3,4,10,0,18,2.58,0.503,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCN(CCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)CO)CC1,1050.3,5.14,212.0,4.0,14.0,21.0,75.0,3.0,True,0.3672,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COC(COC(C)CC(C)(C)CC(=O)O)C(=O)O,262.3,1.38,93.1,2,4,9,0,18,3.53,0.652,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(COC(C)CC(C)(C)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)OC)CC1,1051.3,5.73,207.0,3.0,14.0,20.0,75.0,3.0,True,0.2028,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO,290.3,1.01,113.3,3,5,10,0,20,3.42,0.514,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC(OCCO)=C(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC(C)(C)OC)CC1,1079.3,5.36,227.2,4.0,15.0,21.0,77.0,3.0,True,0.045,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCCC(C(=O)O)C(=O)O,188.2,1.74,74.6,2,2,7,0,13,2.01,0.471,True,True,True,True,True,True,True,True,True,True,CCCCCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,977.2,6.09,188.5,3.0,12.0,18.0,70.0,3.0,True,0.6069,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(=O)O.O=C(O)COCCO,180.2,-0.83,104.1,3,4,4,0,12,2.03,0.488,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CN[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,865.1,3.98,171.5,3.0,12.0,13.0,62.0,2.0,True,0.2357,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(=CC(=O)O)N(C=N)C(C)C(=O)O,200.2,0.36,101.7,3,3,5,0,14,4.06,0.338,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)N(C=N)C(C)=CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,989.2,4.7,215.6,4.0,13.0,16.0,71.0,2.0,True,0.0015,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(=O)O.CCCC(=O)O,148.2,0.96,74.6,2,2,2,0,10,1.76,0.611,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CC(C)(C)[C@H](NCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)CC1,881.1,3.51,191.7,4.0,13.0,16.0,63.0,2.0,False,0.7805,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(C(=O)O)C(C)(N)CC(=O)O,189.2,0.29,100.6,3,3,5,0,13,3.56,0.577,True,True,True,True,True,True,True,True,True,True,CCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)(N)CC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,978.2,4.64,214.5,4.0,13.0,16.0,70.0,2.0,True,0.4993,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1,286.3,0.08,90.3,2,5,7,1,20,2.71,0.506,True,True,True,True,True,True,True,True,True,True,COCCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)=C(C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1)N1CCN(C)CC1,1075.3,4.43,204.2,3.0,15.0,18.0,77.0,2.0,True,0.0057,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(OCC(C)(C)CCC(=O)O)C(=O)O,218.2,1.37,83.8,2,3,7,0,15,3.01,0.674,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)OCC(C)(C)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1007.3,5.71,197.8,3.0,13.0,18.0,72.0,3.0,True,0.2405,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COCC(=O)C1=C(NCCC(C(=O)O)C(=O)O)COC1,287.3,-0.75,122.2,3,6,9,1,20,3.3,0.473,True,True,True,True,True,True,True,True,True,True,COCC(=O)C1=C(NCCC(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(=O)N2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnccc45)cc3OC)CC2)COC1,1076.3,3.6,236.1,4.0,16.0,20.0,77.0,2.0,True,0.0192,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCC(=O)NC(CC(=O)O)C(=O)O,217.2,0.22,103.7,3,3,7,0,15,2.24,0.566,True,True,True,True,True,True,True,True,True,True,CCCCC(=O)NC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1006.2,4.57,217.6,4.0,13.0,18.0,72.0,2.0,True,0.3009,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,2,5,0,12,2.5,0.659,True,True,True,True,True,True,True,True,True,True,CCC(CC)(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,963.2,5.7,188.5,3.0,12.0,16.0,69.0,3.0,True,0.1854,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +Cc1ccc(C(NC(=O)COCC=O)C(=O)O)n1CCCCC(=O)O,354.4,0.51,134.9,3,5,12,1,25,3.34,0.367,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCCCn2c(C)ccc2C(NC(=O)COCC=O)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1143.4,4.86,248.9,4.0,15.0,23.0,82.0,2.0,True,0.023,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COCCN(CCC(C)NCCOCC(=O)O)CC(=O)O,306.4,-0.51,108.3,3,6,14,0,21,2.92,0.368,True,True,True,True,True,True,True,True,True,True,COCCN(CCC(C)NCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)CC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1095.4,3.84,222.3,4.0,16.0,25.0,78.0,2.0,True,0.1696,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(CC(=O)O)N(CC(=O)O)C(=O)CCO,233.2,-0.85,115.1,3,4,7,0,16,2.88,0.527,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CN(C(=O)CCO)C(C)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1022.2,3.49,229.1,4.0,14.0,18.0,73.0,2.0,True,0.4284,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C=C1NCCC(C(=O)O)=C1C(=O)O,183.2,-0.04,86.6,3,3,2,1,13,3.31,0.559,True,True,True,True,True,True,True,True,True,True,C=C1NCCC(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)=C1C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,972.2,4.31,200.6,4.0,13.0,13.0,70.0,2.0,True,0.0055,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCc1[nH]c(C)cc1OC(COCCOC(C)CC(=O)O)C(=O)O,357.4,2.0,118.1,3,5,13,1,25,3.72,0.462,True,True,True,True,True,True,True,True,True,True,CCCc1[nH]c(C)cc1OC(COCCOC(C)CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1146.4,6.35,232.0,4.0,15.0,24.0,82.0,3.0,True,0.3571,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)C(C(=O)O)N(C)CC(=O)O,189.2,0.11,77.8,2,3,5,0,13,2.9,0.642,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CN(C)C(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)C)CC1,978.2,4.46,191.8,3.0,13.0,16.0,70.0,2.0,True,0.5598,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(C)C(C(=O)O)C(=O)O,160.2,0.82,74.6,2,2,4,0,11,2.77,0.597,True,True,True,True,True,True,True,True,True,True,CCC(C)C(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,949.2,5.17,188.5,3.0,12.0,15.0,68.0,3.0,True,0.7859,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CNC(CC1CCC(NC(CO)C(=O)O)CC1)C(=O)O,288.3,-0.36,118.9,5,5,8,1,20,3.18,0.414,True,True,True,True,True,True,True,True,True,True,CNC(CC1CCC(NC(CO)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1077.4,3.99,232.8,6.0,15.0,19.0,77.0,3.0,True,0.0251,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCCCCCCCCCCCC(=O)O,258.4,3.84,74.6,2,2,13,0,18,1.52,0.492,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1047.4,8.18,188.5,3.0,12.0,24.0,75.0,3.0,True,0.0866,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +NC(=O)C(C(=O)O)C(=O)O,147.1,-1.74,117.7,3,3,3,0,10,2.61,0.409,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C(N)=O)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,936.1,2.6,231.6,4.0,13.0,14.0,67.0,2.0,True,0.1546,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COCCOCCCCCCCC(CC(=O)O)C(=O)O,290.4,2.17,93.1,2,4,14,0,20,2.6,0.476,True,True,True,True,True,True,True,True,True,True,COCCOCCCCCCCC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1079.4,6.51,207.0,3.0,14.0,25.0,77.0,3.0,True,0.1741,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C.O=C(O)CCCC(=O)O,148.2,0.96,74.6,2,2,4,0,10,1.9,0.622,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,921.1,4.67,188.5,3.0,12.0,15.0,66.0,2.0,True,0.1984,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCCN1CCCCC(C(=O)O)C1,229.3,1.04,77.8,2,3,5,1,16,2.34,0.736,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2CCCCN(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2)CC1,1018.3,5.39,191.8,3.0,13.0,16.0,73.0,3.0,True,0.0765,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(CCCC(=O)O)C(=O)O,160.2,0.96,74.6,2,2,5,0,11,2.39,0.628,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,949.2,5.31,188.5,3.0,12.0,16.0,68.0,3.0,True,0.4038,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C.CCC.O=C(O)CCC(=O)O,178.2,1.99,74.6,2,2,3,0,12,1.97,0.693,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,907.1,4.28,188.5,3.0,12.0,14.0,65.0,2.0,True,0.2118,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(=O)O.CCCC(=O)O,162.2,1.35,74.6,2,2,3,0,11,1.82,0.656,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CC(C)(C)[C@H](NCCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)CC1,895.1,3.9,191.7,4.0,13.0,17.0,64.0,2.0,False,0.5181,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCN(NC(=O)O)C(=O)O,148.1,0.17,89.9,3,2,1,0,10,2.98,0.462,True,True,True,True,True,True,True,True,True,True,CCN(NC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,937.1,4.52,203.8,4.0,12.0,12.0,67.0,2.0,True,0.378,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COCCC(OC(=C(N)COCCO)C(C)(C)C(=O)O)C(=O)O,335.4,-0.22,148.5,4,7,12,0,23,3.68,0.28,True,True,True,True,True,True,True,True,True,True,COCCC(OC(=C(N)COCCO)C(C)(C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1124.4,4.13,262.5,5.0,17.0,23.0,80.0,2.0,True,0.0034,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C#CCC(=CCCNCCOCCC(=O)O)N1CCC(C(=O)O)CC1,352.4,1.16,99.1,3,5,12,1,25,3.07,0.358,True,True,True,True,True,True,True,True,True,True,C#CCC(=CCCNCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)N1CCC(C(=O)N2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnccc45)cc3OC)CC2)CC1,1141.4,5.51,213.0,4.0,15.0,23.0,82.0,3.0,True,0.0005,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CNCCC(CCCC(=O)O)CCC(=O)O,231.3,1.33,86.6,3,3,10,0,16,2.73,0.528,True,True,True,True,True,True,True,True,True,True,CNCCC(CCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)CCC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1020.3,5.68,200.6,4.0,13.0,21.0,73.0,3.0,True,0.3141,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +N.O=C(O)C(CO)C(=O)O,151.1,-1.07,129.8,4,4,3,0,10,2.77,0.38,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CO)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,923.1,3.11,208.8,4.0,13.0,14.0,66.0,2.0,True,0.1075,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCCC(NC(C)C(=O)O)C(=O)O,217.3,1.08,86.6,3,3,8,0,15,2.72,0.53,True,True,True,True,True,True,True,True,True,True,CCCCCC(NC(C)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1006.3,5.43,200.6,4.0,13.0,19.0,72.0,3.0,True,0.6086,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +COC(C)OCCC(OC(=O)O)C1(C)CCC(C(=O)O)CO1,320.3,1.72,111.5,2,6,8,1,22,4.44,0.513,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2CCC(C)(C(CCOC(C)OC)OC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)OC2)CC1,1109.4,6.07,225.5,3.0,16.0,19.0,79.0,3.0,True,0.11,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +NC(CCCC1(C(=O)O)CCC1)C(=O)O,215.2,0.82,100.6,3,3,6,1,15,2.84,0.609,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(N)CCCC2(C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CCC2)CC1,1004.3,5.17,214.6,4.0,13.0,17.0,72.0,3.0,True,0.1726,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CN1N=NCC1(C(=O)O)C(=O)O,173.1,-0.79,102.6,2,5,2,1,12,3.79,0.532,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2(C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CN=NN2C)CC1,962.1,3.55,216.5,3.0,15.0,13.0,69.0,2.0,True,0.1933,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)(C)OCCN(CCCC(=O)O)CCC(=O)O,275.3,1.44,87.1,2,4,10,0,19,2.36,0.627,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCN(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CCOC(C)(C)C)CC1,1064.4,5.79,201.0,3.0,14.0,21.0,76.0,3.0,True,0.0541,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.54,0.608,True,True,True,True,True,True,True,True,True,True,CCC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,935.2,4.92,188.5,3.0,12.0,15.0,67.0,2.0,True,0.2197,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CCCC(C)=NN(CC)CC(=O)O)C(=O)O,272.3,2.05,90.2,2,4,10,0,19,3.45,0.469,True,True,True,True,True,True,True,True,True,True,CCC(CCCC(C)=NN(CC)CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1061.4,6.4,204.1,3.0,14.0,21.0,76.0,3.0,True,0.2367,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCC(=O)CC(=O)O,160.1,-0.11,91.7,2,3,5,0,11,2.13,0.547,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC(=O)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,949.1,4.24,205.6,3.0,13.0,16.0,68.0,2.0,True,0.1898,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)C(=CC(=O)O)C(=O)O,158.2,0.74,74.6,2,2,3,0,11,2.79,0.594,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(=CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)C)CC1,947.2,5.09,188.5,3.0,12.0,14.0,68.0,3.0,True,0.0503,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.54,0.608,True,True,True,True,True,True,True,True,True,True,CCC(CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,935.2,4.92,188.5,3.0,12.0,15.0,67.0,2.0,True,0.2197,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCNC(C)=C(C)CC(C(=O)O)C(=O)O,229.3,1.46,86.6,3,3,7,0,16,2.93,0.575,True,True,True,True,True,True,True,True,True,True,CCCNC(C)=C(C)CC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1018.3,5.8,200.6,4.0,13.0,18.0,73.0,3.0,True,0.0137,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCC(=O)C(=O)O,146.1,-0.5,91.7,2,3,4,0,10,2.09,0.522,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(=O)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,935.1,3.85,205.6,3.0,13.0,15.0,67.0,2.0,True,0.1128,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(CCNC(C)=O)(CCC(=O)O)OC(=O)O,261.3,1.22,112.9,3,4,8,0,18,3.3,0.566,True,True,True,True,True,True,True,True,True,True,CCC(CCNC(C)=O)(CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)OC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1050.3,5.57,226.9,4.0,14.0,19.0,75.0,3.0,True,0.0639,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CC(C(=O)O)C(=O)O,162.1,-0.75,111.9,3,3,4,0,11,2.3,0.468,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(=O)O)CC1,951.1,3.59,225.8,4.0,13.0,15.0,68.0,2.0,False,0.317,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +NCCOC(=O)CCN(CCCCCCC(=O)O)CCC(=O)O,332.4,0.69,130.2,3,6,15,0,23,2.34,0.295,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCN(CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CCC(=O)OCCN)CC1,1121.4,5.04,244.1,4.0,16.0,26.0,80.0,3.0,True,0.3775,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCC(=CCOc1ccccc1)C(=O)O,250.3,1.94,83.8,2,3,7,1,18,2.15,0.722,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(=CCOc2ccccc2)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1039.3,6.29,197.8,3.0,13.0,18.0,75.0,3.0,True,0.0428,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCCCCC(=O)NCC1CC(C(=O)O)C1,271.3,1.25,103.7,3,3,9,1,19,2.12,0.547,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2CC(CNC(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2)CC1,1060.3,5.6,217.6,4.0,13.0,20.0,76.0,3.0,True,0.0634,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCC(C(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.14,0.568,True,True,True,True,True,True,True,True,True,True,CCCC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,935.2,4.92,188.5,3.0,12.0,15.0,67.0,2.0,True,0.7935,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CN(CCCCCC(=O)O)CC(=O)O,203.2,0.65,77.8,2,3,8,0,14,1.98,0.566,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CN(C)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,992.3,5.0,191.8,3.0,13.0,19.0,71.0,2.0,True,0.3513,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C.O=C(O)CCCC(=O)O,148.2,0.96,74.6,2,2,4,0,10,1.9,0.622,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,921.1,4.67,188.5,3.0,12.0,15.0,66.0,2.0,True,0.1984,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(OCCCCC(O)CCCCCCC(=O)O)C(=O)O,304.4,2.43,104.1,3,4,14,0,21,2.95,0.426,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C)OCCCCC(O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1093.4,6.78,218.0,4.0,14.0,25.0,78.0,3.0,True,0.0186,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCN(C(=O)NC)C(C(=O)O)C(=O)O,204.2,-0.81,106.9,3,3,4,0,14,2.87,0.519,True,True,True,True,True,True,True,True,True,True,CCN(C(=O)NC)C(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,993.2,3.53,220.9,4.0,13.0,15.0,71.0,2.0,True,0.1551,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCCC(=O)CC(=O)O,174.2,0.29,91.7,2,3,6,0,12,2.1,0.564,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,963.2,4.63,205.6,3.0,13.0,17.0,69.0,2.0,True,0.1761,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCCN(CCCC(=O)O)CCC(=O)C(=O)O,259.3,1.0,94.9,2,4,11,0,18,2.31,0.537,True,True,True,True,True,True,True,True,True,True,CCCCN(CCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)CCC(=O)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1048.3,5.34,208.8,3.0,14.0,22.0,75.0,3.0,True,0.3502,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCCN(CCCCCCCC(=O)O)CC(=O)O,259.3,2.21,77.8,2,3,12,0,18,2.03,0.525,True,True,True,True,True,True,True,True,True,True,CCCN(CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)CC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,1048.4,6.56,191.8,3.0,13.0,23.0,75.0,3.0,True,0.7307,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +NCCC(CC(=O)O)C(=O)O,161.2,-0.49,100.6,3,3,5,0,11,2.74,0.505,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CCN)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,950.2,3.86,214.6,4.0,13.0,16.0,68.0,2.0,True,0.3108,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)(C)NC(CCCCC(=O)O)C(=O)O,231.3,1.47,86.6,3,3,7,0,16,2.62,0.578,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)NC(C)(C)C)CC1,1020.3,5.82,200.6,4.0,13.0,18.0,73.0,3.0,True,0.1093,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CCCCCCCCC(=O)O,202.2,2.28,74.6,2,2,9,0,14,1.61,0.562,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,991.3,6.62,188.5,3.0,12.0,20.0,71.0,3.0,True,0.1287,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)OCCOCCOC1CC(C(=O)O)OCCON1,309.3,-0.56,132.8,3,8,8,1,21,4.06,0.395,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2CC(OCCOCCOC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)NOCCO2)CC1,1098.3,3.78,246.7,4.0,18.0,19.0,78.0,2.0,True,0.9826,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(C)(C)C(C(=O)O)C(=O)O,160.2,0.82,74.6,2,2,2,0,11,2.5,0.586,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)CC1,949.2,5.17,188.5,3.0,12.0,13.0,68.0,3.0,True,0.1708,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)CC1CCC(C(=O)O)CC1,186.2,1.35,74.6,2,2,3,1,13,1.97,0.697,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C2CCC(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)CC1,975.2,5.7,188.5,3.0,12.0,14.0,70.0,3.0,True,0.1509,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)NCCCCCNCCCCCCNNC(=O)O,304.4,1.35,122.7,6,4,14,0,21,2.47,0.213,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)NNCCCCCCNCCCCCNC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1093.4,5.69,236.6,7.0,14.0,25.0,78.0,4.0,True,0.2017,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +Cc1nc(C)n(C)c1C(=O)C=C(CC(=O)O)C(=O)O,266.3,0.71,109.5,2,4,5,1,19,3.07,0.599,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(=CC(=O)c2c(C)nc(C)n2C)CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1055.3,5.05,223.4,3.0,14.0,16.0,76.0,3.0,True,0.0256,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +NC(CCC(=O)O)CC(=O)O,161.2,-0.35,100.6,3,3,5,0,11,2.63,0.511,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CC(N)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,950.2,4.0,214.6,4.0,13.0,16.0,68.0,2.0,True,0.3108,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +O=C(O)C(CCC1(CCCO)CC1)C(=O)O,230.3,1.1,94.8,3,3,8,1,16,2.78,0.543,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)C(CCC2(CCCO)CC2)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,1019.3,5.45,208.8,4.0,13.0,19.0,73.0,3.0,True,0.2301,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CC(=O)NC(CCCC(=O)O)CCCC(=O)O,245.3,1.0,103.7,3,3,9,0,17,2.21,0.562,True,True,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCCC(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)NC(C)=O)CC1,1034.3,5.35,217.6,4.0,13.0,20.0,74.0,3.0,True,0.113,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCC(C)(C(=O)O)C(=O)O,146.1,0.57,74.6,2,2,3,0,10,2.67,0.571,True,True,True,True,True,True,True,True,True,True,CCC(C)(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,935.2,4.92,188.5,3.0,12.0,14.0,67.0,2.0,True,0.7935,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C=C(C(=O)O)c1occc1CC(=O)O,196.2,1.0,87.7,2,3,4,1,14,2.84,0.701,True,True,True,True,True,True,True,True,True,True,C=C(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)c1occc1CC(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,985.2,5.35,201.7,3.0,13.0,15.0,71.0,3.0,True,0.0893,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +C.N=O.O=C(O)CCC(=O)O,165.1,0.9,115.5,3,4,3,0,11,2.21,0.537,False,False,True,True,True,True,True,True,True,True,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(C(=O)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1,907.1,4.28,188.5,3.0,12.0,14.0,65.0,2.0,True,0.2118,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" +CCNCC(C)CC(C(=O)O)C(=O)O,203.2,0.41,86.6,3,3,7,0,14,3.0,0.522,True,True,True,True,True,True,True,True,True,True,CCNCC(C)CC(C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(=O)N1CCN(Cc2c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc2OC)CC1,992.3,4.75,200.6,4.0,13.0,18.0,71.0,2.0,True,0.5969,"BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; target_feature_case1[0]" diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/hard_only_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/hard_only_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..6d7b2fd75ec1e670fbd6890558e9e50783226202 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/hard_only_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED CO.CONC(=O)O.O=CO +DISCONNECTED CC.CCN.O=C(O)CCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +DISCONNECTED O=C(O)CC1C=CCCCCCCN1.O=C(O)CCCO +DISCONNECTED CCC.CCCC(=O)O.O=C(O)CO +DISCONNECTED CCC(=O)O.O=CCC(=O)O +DISCONNECTED CCC(C)C.O=C(O)CCC(=O)O +DISCONNECTED CC.O=C(O)CCCCCCCCCCC(=O)O +DISCONNECTED CC(=O)NCCNCCNC(=O)O.O=C(O)c1ccccc1 +DISCONNECTED C.C#CC(=O)O.O=C(O)CNCCO +DISCONNECTED C.CC(CCOCCC(=O)O)C(=O)O +DISCONNECTED N.N.O=CCCC1C(CCCCCCC(=O)O)C1C(=O)O +DISCONNECTED C.CCNCCCNC(=O)CCCCCC(C(=O)O)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCCC(=O)O.COCO +INVALID +DISCONNECTED C.CCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CC(C)C(=O)O +INVALID +DISCONNECTED CC.CCCC(=O)NOC(=O)O.O=CO +DISCONNECTED C.N.O=CC(=O)O.O=CO +DISCONNECTED C.COC.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCC(=O)O +DISCONNECTED CC(=O)O.N.NCC(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +DISCONNECTED CCCCCC.N.O=C(O)CC(=O)O +DISCONNECTED NCCC1CCCC1.O=C(O)CC(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +DISCONNECTED C=C(N)CCC(C(=O)O)C(C)C(=O)O.O +DISCONNECTED CCC(=O)O.CCC(=O)O +DISCONNECTED CC(=O)O.CC=O.CCCCCC(=O)O +DISCONNECTED C.CC.CC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCOC(C)=CC=C(C)C(=O)O +DISCONNECTED C#C.CCOCCO.O=C(O)CCC(=O)O +AssemblyReady CC(CCC(=O)O)=C(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CC(N)C(=O)O +INVALID +DISCONNECTED CC(OCCOCCN)C(=O)O.NCCC1C=NC(C(=O)O)=C1 +DISCONNECTED C=CC(=CC=CCCCCCCC(=O)O)CCCC.NCC(=O)O +AssemblyReady COCNOCCNCCOC(CCOC(=O)O)C(=O)O +DISCONNECTED C.CCC(=O)O.N.O=CNCC(=O)O +DISCONNECTED CC.CC.CC.O=C(O)CC(=O)O +DISCONNECTED CCCCCN1CCN1C(=O)O.CCN.O=CO +DISCONNECTED CC(=O)O.CCCCCC(CC)C(=O)O +DISCONNECTED C.C.CC(=O)O.CCC(=O)O +DISCONNECTED COCO.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady CCOC(CCCCCOCC(=O)O)C(=O)O +DISCONNECTED CC.CCC(CN)C(=O)O.CCCC(=O)O +DISCONNECTED CCC(=O)O.CCOC(COCCN)C(=O)O +DISCONNECTED CC(=O)O.NCCS.O=CCCC(=O)O +DISCONNECTED CCCC.CCCCC.O=C(O)CCCCC(=O)O +DISCONNECTED C.CN.O.O=CO.O=CO +INVALID +INVALID +DISCONNECTED CCCCCCC(=O)O.CCCCCCC(=O)O +DISCONNECTED C.C=CC.O=CO.O=CO +INVALID +DISCONNECTED CC(=O)O.CCC1(C(=O)O)CCN(CN)CC1 +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +DISCONNECTED C=C.CCC(=O)O.COCCOCC(=O)O +DISCONNECTED C.O=C(O)CCCCCCCC(=O)O +DISCONNECTED C=CC(=CC)C(=O)O.CC(=O)O +DISCONNECTED CCC(=O)O.CCCOC(COCCOCCOCC)OCC(=O)O +DISCONNECTED CC.CCOCCOCC(=O)O.O=C(O)CCOCCO +DISCONNECTED CCC(=O)O.CNCNCc1ncccc1C(=O)O +DISCONNECTED C.CCCCC.CO.O=C(O)CC(=O)O +DISCONNECTED CC(=O)NCCC(=O)O.O=C(O)C1CCN1 +DISCONNECTED C.C.CC(=O)O.NC(=O)O +DISCONNECTED CCC(C)(CCCC(=O)O)C(=O)O.CO +DISCONNECTED C.CC(=O)O.CC=CC(=O)O +AssemblyReady O=C(O)CCC(=O)NCCNC1CNC1C(=O)O +DISCONNECTED CCC(=O)O.COC(=O)O.O +DISCONNECTED C.CC.CC.N.O=C(O)CC(=O)O +DISCONNECTED CCN.O=C(O)CCCC(=O)O +DISCONNECTED CC.CC(=O)O.CCCCCC=O.O=CO +DISCONNECTED COC(=O)O.O=Cc1cn(COC(=O)O)nn1 +DISCONNECTED COCCC(=O)O.COCCNCCCC=O.O=CO +AssemblyReady O=C(O)CCCCCOCCOCCOCCOCCOCC(=O)O +DISCONNECTED CCCCCCN.O=CC(=O)O.O=CO +DISCONNECTED CCCCCCCCCC(=O)O.NCCCCCCCCCC(=O)O +DISCONNECTED N=NN(CCOCCO)C(N)=O.O=CO.O=CO +DISCONNECTED C.C=CC.N.O=CO.O=CO +DISCONNECTED CNC(=O)O.CO.O=CO +DISCONNECTED CC(=O)O.CCC(=O)NCCCCCCC(=O)O +DISCONNECTED CN.O=C(O)CCC(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.CCCCCC(C)=CCNC(C)=O +DISCONNECTED C#CCCOCCOCCOCC.O=C(O)COCC(=O)O +AssemblyReady O=C(O)C(CCC1CCCCCC1)C(=O)O +DISCONNECTED C.CC.N.O=CO.O=CO +DISCONNECTED CC(N)C(C(=O)O)=C(N)CCC(=O)O.CCO +DISCONNECTED COCCCC(=O)O.NCC(=O)O +DISCONNECTED C#CCNC(C)=O.O=C(O)CCCCCCCCC(=O)O +DISCONNECTED CCCC=O.O=C(O)CCCCCO.O=CO +DISCONNECTED CC.CC(C(=O)O)C(=O)O +DISCONNECTED C#CCC(=O)O.CCOCCCCCCOCCC(=O)O +DISCONNECTED CC.CC(=O)O.CCOCC(=O)O.N +DISCONNECTED CCCC.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/hard_only_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/hard_only_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..7cc963ae16f8d2bac6ccf29577c55ac64435b908 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/hard_only_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady O=C(O)CCNCNCCOCCOCCOCCC(=O)O +AssemblyReady O=C(O)CCCCCCCCCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED O=C(O)CCOCCOOCOCCO.O=C(O)CO +AssemblyReady CCOCCCN(CCN1CCC(C(=O)O)CC1)CC(=O)O +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CNCC(=O)O.O=CO +DISCONNECTED CCC.NCCCC(C(=O)O)C(=O)O +DISCONNECTED CN.O=C(O)CCCC(=O)O +AssemblyReady O=C(O)NCCCCCCNC(=O)O +AssemblyReady CCCCOCCCC(CCOCCCCCCC(=O)O)C(=O)O +DISCONNECTED O=C(O)CC(=O)O.O=C1CCCCCCCCCN1 +INVALID +DISCONNECTED C.C.CC(=O)O.CC(=O)O +DISCONNECTED CC=O.O=C(O)CC(=O)O +DISCONNECTED CC(C(=O)O)C(=O)O.CN +DISCONNECTED C.C.CCCCCCCCC(=O)O.CCOCCCCCCC(=O)O +DISCONNECTED CC(=O)O.CC(CC=O)C(=O)O.CCCC +DISCONNECTED NCC=O.O=CO.O=CO +DISCONNECTED C.CC(=O)O.CCC(C)C(=O)O +DISCONNECTED CCOOC.O=C(O)C(CO)C(=O)O +DISCONNECTED CCOC.NCCOCCOO.O=C(O)CC(=O)O +DISCONNECTED CCCCC1(C=O)CCN1CC.COCCOCCC(=O)O.O=CO +DISCONNECTED CCCNCNC(=O)O.O.O=CO +DISCONNECTED CC(=O)O.CC=C(CN)C(C(=O)O)=C(N)COCCOOC +DISCONNECTED C1COO1.CC(=O)O.CC=O.CCN.O=CO +DISCONNECTED CCO.O=C(O)CCCCOCCOCCOCC(=O)O +DISCONNECTED CC(=O)O.CCOCCC(=O)O.CCOCCOCCNC(=O)CO +DISCONNECTED C.CCC=O.CNC(=O)O.O=CO +DISCONNECTED O=C(O)NCCO.O=CO +DISCONNECTED CC.CCOCCOCCOCC(OCCC(=O)O)C(=O)O +DISCONNECTED CCCCC.CCOC(=O)O.O=CO +DISCONNECTED C=Cc1ccc(OCC)cc1.O=C(O)CCCOCCOCC(=O)O +DISCONNECTED CC.CCC.O=C(O)CC(=O)O +AssemblyReady O=C(O)COCCOCCOCCNC(=O)O +AssemblyReady O=CCC(=O)NCCCC(C(=O)O)C(=O)O +DISCONNECTED CC.CNC(C)=O.O=CO.O=CO +DISCONNECTED C.CCC(=O)O.CCCC(=O)O +AssemblyReady O=C(O)NCCNOCC(=O)C(=O)O +DISCONNECTED CCC(=O)O.CCOCCOCCOCCC(=O)O +DISCONNECTED O=C(O)CO.O=C(O)CO +DISCONNECTED C=C.CC.O=CO.O=CO +DISCONNECTED CCCCC.O=C(O)CCCCCN1CCC(C(=O)O)CC1 +DISCONNECTED C.CCNC(=O)O.O=CO +DISCONNECTED CCC(=O)O.CCC(=O)O.CCNCO +DISCONNECTED CC(CC(=O)O)C(=O)O.CNC(C)=O +DISCONNECTED CCC(=O)O.CCCOCNOCCNC(=O)O +DISCONNECTED CC(=O)O.CC(=O)O.CN +DISCONNECTED CC(=O)NCCCCC(=O)O.CCCCC(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +DISCONNECTED CC=O.O=C(O)CCCOCC(=O)O +DISCONNECTED CC(=O)O.CCCCC(=O)O +DISCONNECTED CCCCCC(=O)O.O=CCCC(=O)O +DISCONNECTED C.O=C(O)CCOCC(=O)O +DISCONNECTED CCOCCOCCOCCN.O=C(O)CC(=O)O +DISCONNECTED CCOCCOCCOCCOCCN.N.O=CCC(=O)O.O=CO +DISCONNECTED CCO.NCCCCCNC(=O)O.O=CO +DISCONNECTED CCNC1CC1O.O=CO.O=CO +DISCONNECTED CCCN.NC(=O)O.O=CO +DISCONNECTED CCOCCOC.O=C(O)CCCCCC(=O)O +DISCONNECTED C.NCC(CC(=O)O)C(=O)O +DISCONNECTED C.CCO.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCOCCOCCOCCOCCC(=O)O +AssemblyReady O=C(O)CCCCCCCCCC(=O)O +DISCONNECTED CC.CC(=O)O.NCN.O=C(O)CC(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O.N.N.O=CO +INVALID +AssemblyReady CNCN(CC(=O)O)C(C)C(=O)O +DISCONNECTED CCCCc1ccn(C)n1.CCOC(CC(=O)O)C(=O)O +DISCONNECTED CCCCC(=O)O.CCCCCNC(C)=O.COCCOCC(=O)O +AssemblyReady CC(C)OCC(C(=O)O)C(=O)O +DISCONNECTED CN1CCC(C(=O)O)CC1.O=C(O)CCCCCOC1CCNCC1 +DISCONNECTED CCC(=O)O.CCOCCOC.CCOCCOCC(=O)O +DISCONNECTED CCOCCOC.NC(C(=O)O)C(=O)O +DISCONNECTED C.CC(N)(C(=O)O)C(=O)O +DISCONNECTED C.CC.O.O=CO.O=CO +DISCONNECTED CCC(=O)N=CCOCC(=O)O.CCCO.O=C(O)CO +DISCONNECTED CNC.O=C(O)CC(=O)O +DISCONNECTED C.COCCOC(=O)O.O.O=CC(=O)O +DISCONNECTED CC(=O)O.CCOCCNC(=O)CC(=O)O +DISCONNECTED CNC(C)=O.COC.O=CO.O=CO +AssemblyReady COCCOCCNCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCNC(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O +DISCONNECTED C.O=C(O)CNCC(=O)O +DISCONNECTED CCC(=O)NCCCC(=O)O.O=C(O)COCCO +DISCONNECTED NC(=O)CCC(=O)O.O=C(O)CO +DISCONNECTED C.CCC.O=C(O)CC(=O)O +DISCONNECTED C.CCC.O=C(O)c1cc2c3cc1C(C(=O)O)N23 +DISCONNECTED C=CCCC(=O)O.CNC(=O)C(=O)O +DISCONNECTED CCOCCC(=O)O.O=C(O)OCCOCCOO +INVALID +DISCONNECTED C.CC.CCOCC(C)O.O=C(O)CC(=O)O +INVALID +AssemblyReady CC(OCCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CCC(=O)O +DISCONNECTED C.CC(=O)O.CCC(CC)NCC(=O)O +DISCONNECTED CC.CCC=O.O=CC(CCCCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/hard_only_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/hard_only_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..a309bd55c2e53fcf190a2f1e91c774fa71b1bb81 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/hard_only_s456.smi @@ -0,0 +1,100 @@ +INVALID +DISCONNECTED CC(C(=O)O)C(=O)O.CCCCC.CCCCOCCOCCOC +DISCONNECTED C.CC(=O)O.CCC(=O)O +DISCONNECTED C.CC.CCOCC.O=C(O)C(=CO)C(=O)O +DISCONNECTED CC(=O)O.CC=O.CCC.NCC(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCOCCCCC(C)C(=O)O +DISCONNECTED CC.CCNC(=O)O.O=CO +DISCONNECTED COCCOCCOC.O=C(O)OCCOCCOCCO.O=CO +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +INVALID +AssemblyReady CC(CC(=O)O)C(C)C(=O)O +DISCONNECTED CCCCOCC.O=C(O)CCCNC(=O)O +DISCONNECTED CCCCCC.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCC(=O)O +DISCONNECTED CCC(=O)O.CCNC(=O)COCCOCC(=O)O +DISCONNECTED CCC(=O)NCC(=O)O.CCCCC(=O)O +INVALID +DISCONNECTED CC.CC(=O)O.CCCCCC.O=C(O)CCO +DISCONNECTED CCCNC(=O)O.O=CO +DISCONNECTED CC.CCCC(=O)NCC.O.O=CO.O=CO +DISCONNECTED CCn1cc(C=O)nn1.NCC(=O)O.O=CO +DISCONNECTED CC.CC.O.O=CO.O=CO +DISCONNECTED CC(=O)O.CC(=O)O.COCCOCCCN +AssemblyReady O=C(O)CCCCCCCOCCC(=O)O +INVALID +DISCONNECTED C1CCNCC1.CCCN.O=C(O)CCC(=O)O +DISCONNECTED CCn1nnc(CO)c1C(=O)O.COCC(=O)O +AssemblyReady CCOCCOCCOCC(C(=O)O)C(CC)C(=O)O +AssemblyReady CC(=O)NCCC(C(=O)O)C(=O)O +DISCONNECTED CC=O.CCCC(=O)O.O=CO +DISCONNECTED C.Cc1cn(C)nn1.O=CO.O=CO +DISCONNECTED CC.CC(=O)O.CC(=O)O +DISCONNECTED C=CC.NC(O)C(C(=O)O)C(=O)O +DISCONNECTED C#CCCCCCCCC(=O)O.CCOCCC(=O)O +DISCONNECTED CCC(=O)O.CCCC=O.CO.O=CO +DISCONNECTED CCC1(CC)CCNCC1.O=CCCC(=O)O.O=CO +DISCONNECTED CCCC(=O)CC.O=C(O)CCC(=O)O +DISCONNECTED CC.CC(C(=O)O)C(C)C(=O)O +DISCONNECTED CCn1cc(CCC(=O)O)nn1.O=CCOCCOCCO.O=CO +DISCONNECTED CCC(=O)O.CCC1=CC(OCCOCC(=O)O)CC=C1 +DISCONNECTED CC(=O)O.CC=O.NCCCCCC(=O)O +DISCONNECTED CCC(=O)O.CCC(=O)O.CCN +DISCONNECTED CC.CCOCCNC(=O)CCC(=O)O.CCOCCOCC(=O)O +DISCONNECTED CCOCCO.N.O=CO.O=CO +DISCONNECTED CC.CCC(C(=O)O)C(=O)O +DISCONNECTED NCCN.NCO.O=CCCNCCC(=O)O.O=CO +AssemblyReady CCCCCC(C)C(CCCCC(=O)O)C(=O)O +DISCONNECTED CCN.O=C(O)CC(=O)O +DISCONNECTED CCC.CCOCCOCC.O=C(O)COCC(=O)O +DISCONNECTED CCO.O=C(O)CC(=O)O +DISCONNECTED C.CCCCC(=O)O.CCCCC(=O)O.N +DISCONNECTED CC(=O)O.CC(=O)O.CCC +DISCONNECTED C.CCC(=O)O.CCCC(=O)O +INVALID +AssemblyReady O=C(O)NCCNC(=O)O +DISCONNECTED C#CCOCC(OCC(OCCOCC)C(=O)O)C(=O)O.CC +DISCONNECTED C1COCCO1.O=C(O)NCCOCCOCCOCCNC(=O)O +AssemblyReady NCC(CCCCCOCC(=O)O)C(=O)O +DISCONNECTED N.O=CCC(=O)O.O=CO +DISCONNECTED CC(N)=O.CCC(=O)O.CCCC(=O)O +INVALID +DISCONNECTED CCC(=O)O.O=C(O)CN1CCNCC1 +DISCONNECTED CC=O.CCCC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCCCCCCC(=O)O.CCCCN +DISCONNECTED CC.CC(=O)O.CC(=O)O +DISCONNECTED CCC(CC=O)n1cc(CCC(=O)O)nn1.O=CO +DISCONNECTED C.C.C.CC.O=CO.O=CO +DISCONNECTED CC.CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CCC1C(=O)O +DISCONNECTED CCCC(=O)NCC(C(=O)O)C(=O)O.CN +DISCONNECTED C.CC(=O)O.CCC(=O)O +INVALID +DISCONNECTED C.CC(=O)O.O.O=C(O)CO +DISCONNECTED C.COCCOCCOC.O.O=C(O)N1CCN(C(=O)O)CC1 +DISCONNECTED C.C.CC(=O)O.Cc1cc(O)c(C(=O)O)cc1C +DISCONNECTED CC(=O)O.CCN(CCCC(=O)O)C(=O)CCC=O +DISCONNECTED CC.N.O=C(O)CC(=O)O +DISCONNECTED CCCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.C.CC.O=CO.O=CO +AssemblyReady NCCC(=C(CC(=O)O)C(=O)O)C1COCCOCCO1 +DISCONNECTED CC.O=CCCCCC(=O)O.O=CO +DISCONNECTED CC(=O)O.CC(=O)O.NCC=O +DISCONNECTED CCCC.O=CCCCCCCC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCOCCOCCOCCC(=O)O +DISCONNECTED CCC(CC(=O)O)C(=O)O.N +DISCONNECTED C.CC.COCC(=O)O.NC(=O)CC(=O)O +DISCONNECTED CCCN.O=C(O)NCCO.O=CO +AssemblyReady O=C(O)C#CN1CCN(CC2OCC2OCC(=O)O)CC1 +DISCONNECTED C.CCN.O=C(O)CC(=O)O +DISCONNECTED CCOCCC(=O)O.NCC(=O)O +AssemblyReady NCCOCCNC(C(=O)O)C1(CC(=O)O)CCNCC1 +DISCONNECTED O=C(O)CCC(=O)O.c1nn2cc1CCCCCC2 +DISCONNECTED C.O=C(O)C#CCCC(=O)O +DISCONNECTED C.CCNCC.CN.O=C(O)CCC(=O)O +DISCONNECTED CCCNCC(=O)O.CCN(C)N=CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCO.O=CO +DISCONNECTED C.C.CC(CC(=O)O)C(=O)O +DISCONNECTED CC.CC1CO1.NC(=O)O.O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/soft_only_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/soft_only_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..1b262db3c7296cce523e05c6d94b5489d2b2dfac --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/soft_only_s123.smi @@ -0,0 +1,100 @@ +Valid C=C1C=CC1=COCCCN +INVALID +INVALID +INVALID +INVALID +Valid CCC1CCCC(C)OCC1 +DISCONNECTED CCCC(NCC)C(O)N(C)C.O +Valid CC(C)C1(C)CCC2C(=O)CCCc3cn2c1n3 +DISCONNECTED CCCCCCCCCCCC12CC3=CC1=S(CC)C=C32.N +INVALID +Valid CCCCCC1COC1(CO)COC +DISCONNECTED C=C=O.CCNCCC(=CC(C)O)CNCCN(N)CC +INVALID +INVALID +Valid CCCC(CO)(N(C)O)N(C)C(C)C +DISCONNECTED C.N=C1NOC1CCC=O +DISCONNECTED C.COC(N)C(C)C(C)C +DISCONNECTED CCN(CCO)COO.CO +DISCONNECTED C.CCNCC(CC)OCC +DISCONNECTED C.COCCNCCCC1NNc2ccc(cc2N)O1 +INVALID +DISCONNECTED C.C.C=C=O.C=CCOO +DISCONNECTED CC(C)CC(C)(C)CN.O +Valid CCCOC(C)=COCC +DISCONNECTED C.C=CCC(C)C(C)C.O +DISCONNECTED C.C.C.C.C.CC=CCC +DISCONNECTED C.CCON=CC(C)=CCOC1CC1 +Valid CCCNN=CNC1(COC)CCC1C +INVALID +INVALID +DISCONNECTED C.C.C.C=C.CCCOC +Valid COC(C=O)OCCC1CCCCN1C +INVALID +Valid C=CC(C)C(C=C1N=C=CCCO1)=CC=O +DISCONNECTED C.C=C1COC(C#CN)(C(O)CC(C)O)O1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCCN1CCOCCCCCCN(C)CC1 +DISCONNECTED C.CC(OC(F)C(F)F)C(C)(C)CCO +Valid CCC(C)C(C)(N)C(C)OC +DISCONNECTED C.C.CCC(C)O.O.O=O +DISCONNECTED C.C.CCN(C)CC(C)C +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CCCC(C)(CC)CC.N +INVALID +INVALID +INVALID +DISCONNECTED C.C.NC1CCC2(CO2)C1 +INVALID +Valid CNC1CC1(C)C12CCN1C(C(C)O)COC2 +Valid C=C(NC)C(CC)=C(OC)C(=C)OO +Valid C=C(NCOC)C(C)CCO +DISCONNECTED C.C=C1C=NCON(CCOC)C(OC)=N1 +Valid CCOC(N)(C(O)CC)C(C)C(C)C +Valid CCC(N)=C1C(CCO)NN1C +Valid CC1CCC2C#CCN3CC(N4CCCC4)OC4(CN(CCC14)C2)C3 +INVALID +Valid CCCCC(=O)NC(C)C1CCCCC2CC21CO +Valid CC(O)C(C)C(C)CCCN(C)CCO +DISCONNECTED C.CCCCC(OCCO)OC(C)CCC +DISCONNECTED C.C.CCC1(C)C(=O)C1O +Valid NC1C=C(O)C1CCC1(O)CCCCC1 +DISCONNECTED C.COCCC1C=C(C)OC1 +INVALID +DISCONNECTED C.C=NCC(O)C(C)CC.O +INVALID +Valid CNC(N)CC(C)(CCN)NC +DISCONNECTED C.C.CCNCC1CCC1OC1OOC1=O +DISCONNECTED C.CNC(=O)C1(N(CCN)CCO)COC1C +INVALID +INVALID +DISCONNECTED C.C=NCC(C(C)CCC)C1CCNC1 +Valid CCCOCCOC1COC2CNCC[N+]([O-])(C(C)=O)C2COC1C +DISCONNECTED C.CCOCC1(O)CC(C)OCN1C(CC)=NO +DISCONNECTED CC.CCCCN(CC)CN +DISCONNECTED COCC(O)=C(C)OC.O +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCC1N(C(C)=O)CN2NCCC12CC +DISCONNECTED C.CCCN(CC)C(C)N +INVALID +DISCONNECTED C.CCCC(ON)C(CC)CO.O +Valid NCCC(O)N1CCC(CN2CCCC(=C3CNO3)C2)C1 +INVALID +Valid CCC(C)(C)C(=O)COC +INVALID +Valid CC(C)CNC(C)N(O)C(O)CCN +DISCONNECTED C.C.CC=C(O)C=COC diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/soft_only_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/soft_only_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..ab854a85197f3874cc9f27428a3d56b6eb138413 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/soft_only_s42.smi @@ -0,0 +1,100 @@ +Valid CCOCC1OCC12OCC2N1CCN(O)C(C)(CCN)C1 +DISCONNECTED C.COC(CCOCCO)C1OCC1OC +DISCONNECTED C.CCCC(=O)N(O)CC +DISCONNECTED C.CC=NC1NC(=O)C1C=CC=CO +Valid NCC1OCOCCOCONCOCCOC2=CC21 +INVALID +INVALID +DISCONNECTED C.C=C1CC(CC)CN1C +DISCONNECTED C.C.C1CCNCCNC1 +Valid CC1CC2C(C)C12CN(C)N=[N+](C)[O-] +DISCONNECTED C.C=CC(CN)CC(N)C=N +INVALID +INVALID +Valid C=C1C(CCCCCCC)c2ccc(cc2)CN1C +Valid OCC1CCCNCCC12C=CC=CC2 +INVALID +DISCONNECTED C.C.C.CC=O.O=CCO +DISCONNECTED C.CC(C)CC1C(O)N1C +INVALID +INVALID +DISCONNECTED C.C.C.C=CCC(C)CO +DISCONNECTED C.C.CCCCCCCCN.O +DISCONNECTED CCC(=N)CONC=C(C)CO.N=O +INVALID +INVALID +DISCONNECTED C.C.CN(C)C1C[N+]1([O-])C=O.CO +INVALID +DISCONNECTED CCC12CCN(C=COCCC(C)C1)CC2.N +INVALID +INVALID +DISCONNECTED C.C=CN1CC(C2CC2CC)C1C +Valid CCNC1CCC1CCN +INVALID +DISCONNECTED N.N=C(CNCC(O)ON)NCC=O +INVALID +DISCONNECTED CCCC(CCOC)OC.CN +DISCONNECTED C.CCCC1C(C)C2=C(OCNC=O)C(=O)N21 +DISCONNECTED C.C.CNCC(C)OCCCCN1CNC1 +DISCONNECTED C.C.CCC[N+]([O-])(CCO)OCC +DISCONNECTED C.CCC(CCCCN)C(C)=O +INVALID +Valid CCC(CN(C)C1CCCCC1)=S(=O)(CC)C(C)C +DISCONNECTED CCCC.COC.O=CO +Valid CCCCC(C)(CC)OC +DISCONNECTED C.CN(C)C(CCCN1CCOCC1)C1CCCCCN1C +INVALID +INVALID +DISCONNECTED C.COC(O)C(C)CCC=CC(N)=O +INVALID +DISCONNECTED C.CCCCN(C)CCC +Valid C=C(C)N(C)CC(CC)C(=CCCCCC)CO +DISCONNECTED C.CC.CC.CCN.N.N +DISCONNECTED C.C=NOCC1(OCC)CC1OCN +DISCONNECTED CC.CC(C)C=O.CC=O.O +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CCOC(CC)CCC1=C(OC)CO1.CO +Valid CCN(N)CC(COC)CC(C)=O +DISCONNECTED C.CCNC(COC)OC.O +INVALID +DISCONNECTED C.CCC(CC)C(C)C(C)C +DISCONNECTED CC(C)C.CCOC.N.O +Valid CC1CC(N)C(C(C)C2CC2)N(C)CCN(C)CCCC(=O)N1 +DISCONNECTED C.C.C=CCC1CCN(CC)CCC1C +INVALID +DISCONNECTED C=C.N=c1ccn(CCCOCCO)[nH]1 +DISCONNECTED C.COCCC(OCC1C#CCO1)c1nccn1CO +DISCONNECTED C.C.CCC(OOC)N1CC1CN +INVALID +INVALID +DISCONNECTED C.CCCC(O)CN1CC1CC +INVALID +INVALID +INVALID +DISCONNECTED C.C.C.C.CCNC(C)=O +DISCONNECTED C.C=CC(=O)NNCC.N +INVALID +INVALID +Valid CCCCCCC(C)N(COCC)OC +INVALID +Valid CCN(CC)C1C=CC(C)(OC)CC1 +INVALID +DISCONNECTED C.C=CC1CCCN(CC(C)O)C1 +DISCONNECTED C.C.C.CC.CCC(C)C +DISCONNECTED CCCC(C)(C)C(N)O.N +Valid CCCCCCCCCC(N)Nc1ccc(O)cc1 +INVALID +DISCONNECTED C.C=C(CC)NCCC.C=O +INVALID +INVALID +INVALID +Valid C=C(C)C(C)(CCC)OC +INVALID +INVALID +Valid C=C(C)CC(C)C(CC)=NN +INVALID +INVALID +Valid CCOCC1CNC(C(C)c2ccccc2)C1(CC)CC diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/soft_only_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/soft_only_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..c43db21804db4dd1b4838490f8331c977b5b0974 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/soft_only_s456.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +DISCONNECTED C.CCCCCC.COO +Valid COCCCCC(OC)C(CO)CNC(C)O +INVALID +INVALID +INVALID +DISCONNECTED C.CCC(C(C)O)C(C)NC +DISCONNECTED CCCCCOCC(CCOC)(OCCOC)C(COCC)OC.O +INVALID +INVALID +INVALID +DISCONNECTED COCCC(C)CC12CC3(C)CN1CCC32.N +DISCONNECTED C.CCC(=O)C(CC)CCO.N +Valid CNC1C2CCNC21OC +DISCONNECTED C.CC1CCC2CC23CC=CC2(CC2)N(O1)C(=O)C3 +Valid CCCOC(=O)CCC(O)C(C)(C)C(C)C +DISCONNECTED C.CCCCCCCN(C)CC.O=CC=O +INVALID +DISCONNECTED C.C=C1CCC23CC2(C)N13 +DISCONNECTED C.CC=CC1(CC)C(CC)N1CCCC(C)C +INVALID +DISCONNECTED C.C.COC(N)CCCCN +INVALID +INVALID +DISCONNECTED C.COCCC(OCCOCCO)C1COCCOCCOCCO1 +AssemblyReady NCCOCCCCC(OCC=O)OOCC=O +INVALID +INVALID +INVALID +DISCONNECTED CC(O)C(C)OCN.N.N=C=O +Valid C=CC=C(N=C)NC(C)C(CC)NC +DISCONNECTED C.C.CC(C)C(C)CCN +Valid CCOC1CC2CCCCCC2C1 +INVALID +Valid C=C(C(CO)CC(C)CCC=O)N(C)O +DISCONNECTED C.CCOCCOCCCOC(CCN)CCOCC +DISCONNECTED CCC.CCCCCOC=C=NOCC +DISCONNECTED C.CCN(C)CC(CN)OO.O +INVALID +Valid CC#CCCC1C2CN(CCNC(=O)CNCC)CC12C +INVALID +INVALID +INVALID +INVALID +Valid CCCCC1(C)C(O)C1CN +INVALID +Valid COCCOCCC(C)C1(O)CCCC(C)C1C +DISCONNECTED C.NNC(=CCCO)N=S +Valid CCCOCC(N)C(COCCCCCO)OCCC +DISCONNECTED C.C.C.CN=CNN.CO +DISCONNECTED C.C.CO.COC1NCCCCCNC1N +DISCONNECTED C.C.CCOC.COC.N.O +DISCONNECTED C.C.C.CCOC(CO)C(C)C +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C=NC(=CC=CC)C(C)C1CCNCC1 +DISCONNECTED C.C.C.C=C(CCC)NC +INVALID +INVALID +INVALID +DISCONNECTED C.C.CCC1CC(NC)C1CC +DISCONNECTED C.CCC1CCC2COCC3=C(CCCC31)CCO2 +INVALID +INVALID +DISCONNECTED C.CCC=C(C)CC(C)CC +INVALID +DISCONNECTED C.CCC(C)(C)C(C)(C)C +INVALID +DISCONNECTED C.CCCC(C)(CO)OC +INVALID +Valid CC1=CC1OCC(C)(C)CO +INVALID +DISCONNECTED C.CN(CCCCCCNC(=O)C=O)C(=O)C=O +DISCONNECTED C.C=C(OCC)C(=CC)OC(CC)C(=O)OCCO +INVALID +DISCONNECTED C.C.CCC(C)C(CCN)CCO.O +INVALID +INVALID +DISCONNECTED C.CC(=O)CCCC(=O)NCCN.O +INVALID +INVALID +INVALID +Valid CCC(OCCOC)=C(C)N +INVALID +INVALID +Valid CCCN1CCC(C)C2=C(N)C3C4CCN(C=C2)C31OC4 +DISCONNECTED C.CCC(O)N=NC(C)=CN +INVALID +INVALID +Valid CN1CCC2=NOCC3=S4(C)=C(C=CC=C24)C(C3)C1 +INVALID +INVALID +Valid COC1=c2c(=O)c3cn4n(cc2cc3-4)CCC1 +Valid C=CC(C)C(C)CC(C)C +DISCONNECTED C.C=C(C(C)OC)N(CC)C(=O)CS +DISCONNECTED C.COC(C)C(O)C(O)CN +DISCONNECTED CNC(C)=CC1C(C)C1C1(O)CN1.O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_base_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_base_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..678283c8ddd5f44de732a1473c389a236da80471 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_base_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CC(CCCCCC(=O)O)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CC1(C(=O)O)CCOCOC1 +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O +AssemblyReady CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CC(CC(=N)NCCCCCCC(=O)O)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CC(N)CCCC(C)C(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1 +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady O=C(O)C(C(=O)O)N1CCCCC1 +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1 +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1 +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCCOCCNCC(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_base_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_base_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..908a9decc2f3f0d9cfd40901276e8da5d493436b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_base_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady CCCN(CCCC(=O)O)CCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady O=C(O)C(CCCCCCO)C(=O)O +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1COCC(C(=O)O)O1 +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1 +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)CC1CCC1CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2 +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(=O)NCCC(CO)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCOCCOC(COCCOCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNCCOC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CCNCCN1CCCNCC1)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCOCC(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1 +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(=O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1 +AssemblyReady C=C(C)C(CC(=O)O)OC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_base_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_base_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..3801eb495347d0b304da3cb84bbfe10c88544b1c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_base_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady O=CNCCCCC(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1 +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O +DISCONNECTED C.C.CC.CC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED COC(=CC(=O)O)OCCNCCC=O.NC(=O)O +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CCCNC(=O)CNCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +DISCONNECTED COCCNC(=O)O.O=CO.c1ccccc1 +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED CCCCC(=O)O.O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCOC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CN1CCCC1)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CC(Cc1c[nH]nn1)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(OC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +AssemblyReady O=C(O)CCCCOCCOCCC(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1 +AssemblyReady CN(C)C(CCC(=O)O)CC(=O)O +AssemblyReady CC1(C(C(=O)O)C(=O)O)CC1 +AssemblyReady CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCNCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CCOCC(=O)O.O=CO +AssemblyReady O=C(O)NCCNC(=O)O +AssemblyReady CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O +AssemblyReady C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCOCCN +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +AssemblyReady CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1 +DISCONNECTED C.C.CC.O.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +AssemblyReady CC(CC(=O)O)C(CCCNC=O)CCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +DISCONNECTED CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N +AssemblyReady O=C(O)CCCCCCCCC(=O)NCC(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO +AssemblyReady CNC(=O)N(CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCOCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CC1CCCCCCNCCCCCC1C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(C)CC(CCC(=O)O)C(=O)O +AssemblyReady CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1 +AssemblyReady CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N +AssemblyReady NC(CC#CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21 +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)N(CS)C(=O)C(=O)O +DISCONNECTED C.CN.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CN.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem0_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem0_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..71cca368d2f7513215a12052b2b749e6d63b64c1 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem0_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.CONC(=O)O.O.O=CO +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +DISCONNECTED CCC(=O)O.O=CC(=O)O +AssemblyReady CC1CCC(CNC(=O)CCC(=O)O)NCCC1C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CC(C(=O)O)C(C=O)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady CCOC(C)CCCN(C(=O)O)C1CNCCC1=CC(=O)O +AssemblyReady CCC(O)CN(CC(=O)O)CC(=O)O +AssemblyReady CC(C)(CCCCCC(=O)O)C(=O)O +AssemblyReady NCCCC(CC=O)C(CC(=O)O)C(CCC=O)C(=O)O +AssemblyReady CCC(=O)NCC(=O)NC1CC(C(=O)O)(C(=O)O)CCN1C +INVALID +AssemblyReady CCOCC(CC)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCC(=NC(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +INVALID +DISCONNECTED C.CCCCC(=O)NOC(=O)O.O=CO +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +DISCONNECTED C.COC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCCC(N)CCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C(C(=O)O)C1CCCCCCC1 +DISCONNECTED C.CC(=O)O.CCC(=O)O +AssemblyReady O=CCNC(=O)CC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC1(CCNC(=O)O)CCN(C(=O)O)C1 +DISCONNECTED C.O=C(O)CCO.O=CO +AssemblyReady CCCCCN(C)C(CCC(=O)O)C(=O)O +AssemblyReady C#CCCCCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(=CC=C(C(=O)O)C(=O)O)C(=O)O +AssemblyReady NC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O +AssemblyReady CCOCCOCC(=CCOCCNCC(=O)O)OCCC(=O)O +AssemblyReady NCCOC(CC(=O)N1CNCCC(C(=O)O)C1)C(=O)O +AssemblyReady CCC(CCC(=O)O)C(N)CC(=O)O +AssemblyReady CCN(C)CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCCCNCCC(=O)O +DISCONNECTED C.CC(CCC(=O)O)C(=O)O +DISCONNECTED C.O=CO.O=CO.OCO +DISCONNECTED C#N.O=C(O)C=CC(=O)O +AssemblyReady CC(CC(=O)CCC(C)C(=O)O)OCC(=O)O +DISCONNECTED CC=O.CCCC(=O)O.CCCCC(=O)O +INVALID +DISCONNECTED CCC.O=C(O)CCC(=O)O.O=CCS +AssemblyReady CCCCCCCCCC(CCCC(=O)O)C(=O)O +DISCONNECTED C.CN.O=C(O)O.O=CO +INVALID +INVALID +AssemblyReady CN(CCCCCCC(=O)O)C(C)(C)CC(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +AssemblyReady CCOC(CCOCOC(=O)O)CC(=O)O +AssemblyReady CCC(C(=O)O)c1ccc(NC)c(C(=O)O)c1 +INVALID +DISCONNECTED CC(N)=O.O=C(O)CC(=O)O +AssemblyReady COCCOC(C=CCCC(=O)O)C(=O)O +AssemblyReady CCCC(C)C(CCC(=O)O)C(=O)O +AssemblyReady CN1C(CCC(=O)O)=C1C(=O)O +AssemblyReady COCCOCOCC(OCCOCCOC(C)(C)C(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)NCCOCCOCCOCCC(=O)O +AssemblyReady CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1 +AssemblyReady COCCC(C)CCC(C(=O)O)C(=O)O +AssemblyReady CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O +DISCONNECTED C.C.CNC(=O)O.O=CO +AssemblyReady CC(=O)C(CC(=O)O)CC(C)CC(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady O=CCCNCC(NCCCCC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.COC(=O)O.O +AssemblyReady CCC(C)CNC(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(OC(=O)O)C(=CC(N)=O)C(C)OC(=O)O +DISCONNECTED CCOCCOCCOC.N.O=C(O)CCCC(=O)O +AssemblyReady CCC(CCC(=O)O)C(C)(C(=O)O)N(CO)CCCCCOCCO +AssemblyReady NC(CCCCCC(=O)O)C(=O)C(=O)O +AssemblyReady CCCCCCCCN(CC)Cc1cc(C(=O)O)c(C(=O)O)c(C)n1 +AssemblyReady CC(=O)NC(C(=O)O)C(OCCNCN)C(=O)O +DISCONNECTED C.C=C(C)N.O=CO.O=CO +DISCONNECTED CNC(=O)O.CO.O=CO +DISCONNECTED CCCCNCCC(=O)O.NCCC=O.O=CO +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1 +AssemblyReady CC#CCCCNCCOC(CO)=C(OCC(=O)O)C(=O)O +AssemblyReady CC(CCC1CCNCC1)(C(=O)O)C(=O)O +DISCONNECTED C.CCNC(=O)O.O=CO +AssemblyReady CC(C)CCNC(=CC(=O)O)CCCC(=O)O +DISCONNECTED CC(=O)O.COOC.NCC(=O)O +AssemblyReady O=C(O)CCCCNCCCC1CCC(CC(=O)O)CC1 +AssemblyReady COCCC(CCCCCCC(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady C#CC(CCCCCCN1CCCCC1C(=O)O)C(=O)O +AssemblyReady NCCC(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem0_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem0_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..840ea49754452e5ac4286b5c33af68eefda82713 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem0_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCN(CCNCC1CCCCC(C(=O)O)CC1)CC(=O)O +AssemblyReady CCCCCOC(CCC(=O)O)CC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +AssemblyReady O=C(O)COCCOCCC(C(=O)O)C(O)CC(=O)O +AssemblyReady O=C(O)CCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED CCCO.O=C(O)C(=O)O.O=CO +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(CO)OCCOCCOCCOCCC(=O)O +AssemblyReady CCCCCCN1CCN(C(C(=O)O)C(=O)O)CC1 +AssemblyReady O=C(O)C1CCN(C(CO)C(=O)O)CC1 +AssemblyReady CC(C(=O)O)C(O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCCCCCCCCO)CC(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)NC(C)C(=O)O +DISCONNECTED CCNC.O=CO.O=CO +AssemblyReady CC(CCCC(=O)O)CC(=O)O +AssemblyReady O=C(O)C(OCCOCCO)C(=O)O +AssemblyReady CCOCOOCCOCCCC(C(=O)O)C(=O)O +DISCONNECTED C=O.CCC(=O)O.CCCCCNCCOCCOCCCC(=O)O +DISCONNECTED CCNCNC=O.O=CO.O=CO +AssemblyReady CCOc1c(C)c(C(=O)O)c(CNCCCC(=O)O)n1CC +DISCONNECTED CC=O.NCCOCCOCC(=O)O.O=CO +AssemblyReady CCCCCCC(COCC(=O)O)(OCC)OCC(=O)O +AssemblyReady CCCCCCCCCCNC(=O)COCCC(CC(=O)O)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCOCCOCC(O)C(OCC(OCC)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady CCOC(C(=O)O)C(COCC(=O)O)OC(C)Cc1ccnnc1C +AssemblyReady CCCCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCOCCNC(=O)COCC(=O)O +AssemblyReady CC(=O)N1CCC(C(C(=O)O)C(=O)O)CC1 +AssemblyReady CCC(C)C(CCC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CC)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCN1CC(OCCOC(CC(=O)O)CC(=O)O)C1 +DISCONNECTED O=C(O)CO.O=CC(=O)O +DISCONNECTED C.CC.CC(=O)O.O=CO +AssemblyReady CCCCN(CCNCCCCC(=O)O)CCOCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady Cc1cc(CC(=O)O)cn1C(C)C(=O)O +AssemblyReady COCCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(NC(=O)O)N(CC1CCNC1)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(=O)NCCCC(CCCCC(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(C)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CC(CCNC(=O)CCC(=O)O)C(=O)O +AssemblyReady CCOC(CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)(C(=O)O)C1CCCCCN1CCCN +AssemblyReady COC(C)NCCOCCOC(C(=O)O)C(C)OCCOCC(=O)O +AssemblyReady CCOCC(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(NC(=O)O)C(=O)CCC(=O)O +DISCONNECTED NCCNNC(=O)O.O=CO +AssemblyReady CCOCCOCCC(CCCC(=O)O)C(=O)O +AssemblyReady CCNC(CC(=O)O)C(=O)O +DISCONNECTED CC.CO.O=CO.O=CO +AssemblyReady CCOCCOCCC(N)COC(C)C(CCC(=O)O)C(=O)O +AssemblyReady CCCCC(CCCCC(=O)O)C(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)CCCC(=O)O +AssemblyReady NC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady CC(N)C(C(=O)O)N(C)CC(=O)O +AssemblyReady CC(COCCCCNCCOCCCC(=O)O)C(=O)O +AssemblyReady C=C(C)N1CCC(CC)CC1C(CCCC(=O)O)CCOCC(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCN1CCCN(CCNCCC2(C(=O)O)CCC2)CC1 +AssemblyReady CC(CCCCCC(=O)O)C(C)CCCCCC(O)C(=O)O +AssemblyReady CCC(C)OCCOC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)NCO +AssemblyReady O=C(O)COCCOCCC(=O)NCC(O)C(O)C(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED CCOC(=O)O.NCCO.O=CC(=O)O +AssemblyReady O=C(O)CNCCOCCCOCC(=O)O +DISCONNECTED C.C.COCC(N)=O.O=CO.O=CO +AssemblyReady CCCC(=O)NCCCCC(C(=O)O)C(=O)O +AssemblyReady CCC1OC1CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)CC(CC(=O)O)OCC(=O)O)c1 +AssemblyReady CC(=O)NC(CCC(=O)O)C(=O)O +AssemblyReady NCCCC(C(=O)O)C(=O)O +AssemblyReady CCn1cc(C(=O)O)c(C(CCCN)C(=O)O)n1 +AssemblyReady C=CCC(CC(=O)O)NC(=O)C(=O)O +AssemblyReady COC(C(=O)O)C1(COCCCC(=O)O)OCCO1 +INVALID +AssemblyReady CCC(C)C(O)CCCCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(CCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady O=CN(CCOCCOCCCCC(=O)O)CCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem0_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem0_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..809026dfe59d3892026180822b4a2f35a2823dbf --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem0_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady O=CNCCCNC(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CC(C1CCCCCC1)C(CCCCCN(C=O)CC(=O)O)C(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1 +DISCONNECTED C.C.CCCC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CCCCCC(=O)OCCC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CCCN(CC)CC(N)C(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady COCCc1cc(NC(=O)O)ccc1C(=O)O +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED O=C(O)CCC(=O)O.O=CO +AssemblyReady NCCCCCC(CNCC(=O)O)CC(=O)O +AssemblyReady CC(CCN)N(CCCNC(=O)O)C(=O)O +INVALID +AssemblyReady CCOC1CCCCC1NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +DISCONNECTED CCCn1ccnn1.O=CO.O=CO +DISCONNECTED CC.O=C(O)CCC(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady O=C(O)CC(C(=O)O)N1CCC(N2CCCCC2)CC1 +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady CCCC(C=CCCCCCC(=O)O)C(=O)CC(=O)O +AssemblyReady O=C(O)CC(C(=O)O)=C1CCC(O)CC1 +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1 +AssemblyReady CCCCCCC1(CCC(CCC(=O)O)C(=O)O)CCC1 +DISCONNECTED CC(=O)O.COCCC(=O)O.COCCO +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CC1(C(C(=O)O)C(=O)O)CC1 +AssemblyReady CCNC(=O)CCCCNC(CCCC(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCCCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CC.O=C(O)CO.O=CO +DISCONNECTED NCCNC(=O)O.O=CO +AssemblyReady CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O +AssemblyReady CCOCCCC(OCCOCCOCCOCCC(=O)O)C(=O)O +AssemblyReady CCNC(CCCCOCC(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +DISCONNECTED CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O +AssemblyReady O=C(O)CCN1CNCCCC1C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady CCCC(N)=CCCC(CCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O +DISCONNECTED C.C.CCO.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNC(=O)CC(CCCC(=O)O)CCCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +AssemblyReady NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(=O)NCC(CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)CC(=O)O)C1CN(C)CCN1CC(=O)O +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCCC(=O)O)CC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCOCCOCCC(=O)O)COCC(=O)O +DISCONNECTED C=O.CN.O=C(O)CNC(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)CC(=O)NC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCNC(=O)CCCC(=O)O +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)C(CCCCC)CC(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(N)CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O +AssemblyReady CCCCCC(=O)C(C(=O)O)C(=CCCO)C(=O)O +AssemblyReady NC(CC#CC(=O)O)C(=O)O +DISCONNECTED CCSC1CNC(=O)C1C.O=CO.O=CO +AssemblyReady CNC1(C(=O)O)CCNC(C(C)CC(=O)O)C1 +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(CCS)NC(=O)C(=O)O +DISCONNECTED C.C.N.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CNC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem2_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem2_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..18f5538f3013c854a160949c2d8f148de4888190 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem2_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.CCOC.O=CO.O=CO +AssemblyReady CCC(CCCC(=O)O)CC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(O)C(C(=O)O)C(C)CCNC(=O)CCC(=O)O +AssemblyReady CCCC(C(=O)O)C(C)(C)CC(=O)O +AssemblyReady CCC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCOCCN(CCOCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady CCC(NCCCCC(=O)O)C(=O)O +AssemblyReady CN(C=O)C1CCCCCC(C)(C(=O)O)C1(N)CC(=O)O +AssemblyReady CCOC(C)C(CC(=O)NCCCN)OC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(COCO)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC1CCN(CC(=O)O)CCC1C(=O)O +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC(=O)O)(COCC)C(=O)O +DISCONNECTED CC(=CC=O)C(=CC(=O)O)C(=O)O.O +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCN1CCN(C)C(OCCOCC(=O)O)C1)CC(=O)O +AssemblyReady O=C(O)CCOCCN(CCOCCC1CCOCC1)CC(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CC(NC(=N)N1CCC1CCCC(=O)O)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(O)C(=O)O)C(=O)O +DISCONNECTED C.CC.O.O=CO.O=CO +DISCONNECTED N.N.O=C(O)C=CC(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +AssemblyReady O=CCCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCCC(CC(N)(O)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CC(C(=O)O)=C(CCCC1CCOCO1)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +AssemblyReady CCCOC(C(=O)O)=C(COCC)C(=O)O +AssemblyReady CCC(CCCCN)C(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)NC(C)C(CCC(=O)O)CC(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(NCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady COC(C(=O)O)C(CCOCCO)C(C)OCCC(=O)O +AssemblyReady CCOCC(=CC(=CC(=O)O)C(=O)O)n1ccnn1 +AssemblyReady CC(CCCCOCC(=O)O)CC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.CN(CC(=O)O)C(=O)O +AssemblyReady CCCOC(C(=O)O)=C(CC=O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)NCC(C(=O)O)=C(CN)CCCC(=O)O +DISCONNECTED CC(COC(=O)O)C(=O)O.O +AssemblyReady O=C(O)C(C(=O)O)N1CCCCC1 +DISCONNECTED NCCCCNC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCCCCCCC=O.O=CO +AssemblyReady C=CC(=CC=O)C(CCCOC(=O)O)C(=O)O +AssemblyReady CCOCCCCCCCCN(CC(=O)O)CC(=O)O +AssemblyReady CCCOCCC(C(=O)O)C1CC1(CCO)C(CCOCC)C(=O)O +DISCONNECTED CCCCNCC.O=CC(=O)O.O=CO +AssemblyReady CCCOc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady CCNCCCCC(=O)NC(CC(=O)O)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED COCNC(=O)O.O=CO +DISCONNECTED CCCNC=O.NCC=O.O=C(O)CCC(=O)O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCNCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1O +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady CCN(CC(=O)O)C(O)=C(C(=O)O)C1CCC1 +AssemblyReady COC(CN)=C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(O)(C(=O)O)N1CCCCC1 +AssemblyReady O=C(O)CCCOCCOCCNCC(=O)O +DISCONNECTED CC.CC.O=CO.O=CO +AssemblyReady CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O +AssemblyReady CCC(N)(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem2_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem2_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..8d0ed645008b36446a3f707cc98285ab79e1a024 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem2_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCOC(COCC(OC)C(C)C(CC(=O)O)OC)C(=O)O +AssemblyReady O=C(O)CCCCCCCCCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady O=C(O)CCCCC(CCCCCN1CCOOC1)C(=O)O +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady O=C(O)C(CCCCCCO)C(=O)O +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1COCC(C(=O)O)O1 +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady CC(=O)C(C(=O)O)C(=O)O +AssemblyReady COC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCOCC(C)(CC(=O)O)C1COc2ccc(C(=O)O)c1c2 +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)CC1CCC1CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(=CC(C(=O)O)=C(C)OCCOCCOCCNCC=O)C(=O)O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2 +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(=O)NCCC(CO)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCOCCOC(COCCOCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCOC(CCCCC(=O)O)CCNCCN(C)CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNCCOC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CCNCCN1CCCNCC1)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCOCC(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CCN1CCNCC1CCOCCOC(CC(=O)O)CC(=O)O +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=C=C(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)COCCOCCOCCC(CCN1CCNCC1)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCC(OCCOC(C)=O)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(=O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1 +AssemblyReady C=C(C)C(CC(=O)O)OC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCOC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem2_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem2_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..93825bfbf284d46db41356b246bb26dabb471a64 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem2_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C1COC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNC(=O)C=C(C(=O)O)C(=O)O +AssemblyReady CCC(NC(CC(=O)O)C(=O)O)C(N)=O +INVALID +AssemblyReady CCOCC(=O)C(COCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady O=C(O)CCCCOCCOC(COCCC(=O)O)=C1CNC(=O)C1 +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CCN1CCN(C(=O)CCCCCCCNCC(=O)O)C(C(=O)O)C1 +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCNC(=O)C(CCNC(=O)O)CNC(=O)O +DISCONNECTED C.CC.CCC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(C)C(=O)OC(CCC(=O)O)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CC(C)NCCOC(C)C(OCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady COCC(NC(=O)O)c1cccc(C(=O)O)c1 +AssemblyReady CCC(C(=O)O)C(O)=C(C)CCCCC(=O)O +DISCONNECTED CC.CCO.O=CO.O=CO +AssemblyReady NCCCC(O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCOC(=O)O)C(=O)O +INVALID +AssemblyReady CC(O)C1(C)CNCCN1C(CC(=O)O)C(=O)O +AssemblyReady Cc1cn(CC(C(=O)O)C(C)C(C)C(=O)O)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CN1CCCC1)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +DISCONNECTED CCCc1c[nH]nn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(OC(=O)O)C(CC=O)C(=O)O +AssemblyReady CNCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CCCc1[nH]n(CCC(=O)O)c1C(=O)O +AssemblyReady CCOCCCCC(O)C(CCCC(=O)O)CC(=O)O +AssemblyReady CC(=O)NCC(C)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC(COc1cccc(C(=O)O)c1)=C1CCOCCCN1 +AssemblyReady O=C(O)CCC(CCC1(C=CCOCO)CCC1)C(=O)O +AssemblyReady COCCOC(CC(=O)O)C(CO)C(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +DISCONNECTED CCC(=O)O.CCC(N)=CN(C)CCOCCOC.N.O=C(O)CS +AssemblyReady CNCC(CCC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(NCCCCCCCCO)C(=O)O +AssemblyReady COC(CCCOCCCCC(=O)O)CC(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +AssemblyReady CC(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)NCCNC(=O)O +AssemblyReady CC(=CC=COCC(=O)O)CC(O)COCCOC(C)C(=O)O +AssemblyReady CCOCCOCC(C(=O)O)=C(CCC1CCOCC1)OCC(=O)O +DISCONNECTED CC(=O)O.CCCCC(=O)O.CCCOC +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(CC(CCC(=O)O)C(=O)O)C(N)=O +AssemblyReady CCC(COCC=O)C(CCCCOC(=O)O)CCC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=NCCC(CCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCCCNCCC(=O)O +DISCONNECTED C.CCC.O.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCCCCNC(=O)CC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +DISCONNECTED CCC=O.CCCC(=O)O.CCCCCC(=O)O +AssemblyReady CC(C(=O)O)C(O)CC(=O)O +DISCONNECTED CCOCC(=O)O.CCOCCOCCOC.N.O=C(O)CO +AssemblyReady CCC(CC(=O)O)C(=O)NCCCCCC(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED N.O=C(O)CCCCNC(=O)CCCCCOCC(=O)O +DISCONNECTED C=O.CN.O=C(O)CNC(=O)C(=O)O +AssemblyReady O=C(O)NN=CCCOC(=O)O +AssemblyReady CCC(CCCC(=O)O)CC(=O)NC(C)C(=O)O +DISCONNECTED CC(=O)O.CCCCCCCC(=O)OCC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)NCCOCC(=O)O +AssemblyReady CCCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCOCC(C(=O)O)C(CCOCC)CC(=O)O +AssemblyReady CCCOC(C(=O)O)C(=O)O +AssemblyReady NC(O)CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)NC1CCCCCCCc2cn(nn2)C1C(=O)O +AssemblyReady Cc1ccc(CCCCC(CC(=O)O)C(=O)O)cc1 +AssemblyReady NC(CC#CC(=O)O)C(=O)O +AssemblyReady CNC(=O)CCSC(CC(=O)O)CC(=O)O +AssemblyReady CNC(C)(CN1CC(NC(=O)O)CN1)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady C=C(C(=O)O)C(CS)C(C)=CC(=O)O +DISCONNECTED C.N.N.O=C(O)CCC(=O)O +DISCONNECTED C.CCCO.CCN.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem4_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem4_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..9f9415973a43170edfe62d2888a91726f8e33070 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem4_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.C.COC.O=CO.O=CO +DISCONNECTED CC(=O)O.CCC(=O)O.CCCC +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady NC1CCC(CCOC(=O)CCC(=O)O)C(C(=O)O)C1O +AssemblyReady O=C(O)CCNCCC(O)CC(=O)O +AssemblyReady CCC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(CC(=O)O)C(=O)CCCOCCO +AssemblyReady CCCCCN(CCOCC(=O)O)C(CO)CNCC(=O)O +AssemblyReady CNC(=O)C(CC(=O)O)NCC(=O)O +AssemblyReady CCC(NCOCCC(=O)O)C(=O)O +AssemblyReady CC(C=O)C(OCCOCC(=O)O)C(N)C(C)(C)C(=O)O +AssemblyReady CCOCCNCC=CC1=CC(O)C1OC(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CCCC(COCO)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCO)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +AssemblyReady CCCOCCNC(C(=O)O)C(=O)O +AssemblyReady CCCCCCC(C)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)OCC(=O)O +AssemblyReady O=C(O)C1CCC1C(=O)O +AssemblyReady CC1CCC(CC(=O)O)CCC1C(=O)O +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady COCC(CCCCC(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC(=O)O)(COCC)C(=O)O +AssemblyReady CC(C(=CC(=O)O)C(=O)O)=C(O)C=O +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCCCN1CCC2C(C(=O)O)OC(OCC(=O)O)CN2CC1 +AssemblyReady CCOCC1=C(CCCCOCCC(=O)O)OCCN1CC(=O)O +INVALID +AssemblyReady NCC(=O)OC(CCC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)C(C)OC +AssemblyReady CC(CC(=N)NCCCCCCC(=O)O)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)CCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCOCCOCC(CC(C)(O)CC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)OO.O=CO +INVALID +INVALID +AssemblyReady CCCC(COCC(=CC(=O)O)C(=O)O)OCC +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.CC(=O)O.CCOC.CCOCC(=O)O +AssemblyReady CCC(CC(N)COC)(OCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(COC)NC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(NCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC1CCCC(C(=O)O)N1CCOCCO +AssemblyReady O=C(O)CCOCOC(CCC(=O)O)n1ccnn1 +AssemblyReady CC(=CC(=O)O)CCCCOCC(=O)O +AssemblyReady O=C(O)CNC(=O)CCCC(CO)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CNC(=O)CC(C(=O)O)=C(CN)CCCC(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=CO.O=CO +DISCONNECTED CC(=O)O.CCCCCCCC(=O)C(=O)O +AssemblyReady O=CC=CC=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCOCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady CCOCCC1CC=C(C(=O)O)COCCCNC(O)CC1C(=O)O +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCOc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady COCC(=O)NC(CC(=O)O)(C(=O)O)C(C)OC +DISCONNECTED C=CC.CC(=O)O.N.O=CO +DISCONNECTED COCNC(=O)O.O=CO +AssemblyReady CC(CNC(=O)C(CC(=O)O)C(=O)O)NCC=O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCOCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(COCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC(=O)O.CCN.O=CO +AssemblyReady O=C(O)CN1CCCCCCC(C(=O)O)=C1O +AssemblyReady COOC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCOCCOC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCCOCCNCC(=O)O +DISCONNECTED C.C.CC.O=CO.O=CO +AssemblyReady CCNC(=O)CC#CCCC(C)C(CCC(=O)O)C(=O)O +AssemblyReady CCC(N)(COCCC(=O)O)C(=O)O +AssemblyReady CC(OCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem4_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem4_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..7c65cad5a5f333d94b078b6f9f2b61f65f010c24 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem4_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCOC(COCC(OC)=C(C)C(CC)CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(CCCCCCO)CC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCNC(=O)CO.CCO.O=C1CO1.O=CO.O=CO +AssemblyReady CCC(CCC(O)(O)CCNCCCCCC(=O)O)C(=O)O +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)C(C(=O)O)C1(CCCO)CC1 +AssemblyReady NC(CC(=O)O)OCC(=O)O +AssemblyReady CC=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CC=O.CCCCCC(=O)O.CCOCCOCCOC.O=CO +AssemblyReady CNCC(CCCCCCOC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)OC(CO)C(=O)O +AssemblyReady CC(C(=O)O)C(O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady COC(C)(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)OCCCOCCOCCN1CCC(C(=O)O)CC1 +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED CC.NCC(=O)O.O=CO +AssemblyReady CCC(CC(=O)O)OCC(=O)O +AssemblyReady O=C(O)C(CCCOCCO)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.CCCCC(=O)O.COCCOCCCCC=O +INVALID +DISCONNECTED CCO.COCCOC.O=C1CNCCN1.O=CO.O=CO +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady CCOCC1OCC(=O)OCCOC1CC=C(OCC(=O)O)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(CCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady CCOCCOC(C(=O)O)C(CC)c1ccc(CCCC(=O)O)nn1 +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady O=CCC(COCCOCC(=O)O)=NC(=O)O +AssemblyReady CC(=O)NCCC(CO)C(C(=O)O)C(=O)O +DISCONNECTED CC.CNCC=O.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)(OC)C(=O)O +AssemblyReady O=C(O)CCC(CC(=O)C(=O)O)OO +AssemblyReady CCCCOCC(COCCOCC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(O)C(=O)O +DISCONNECTED CCCC.O=CO.O=CO +AssemblyReady O=C(O)CCCCCOC1CCCCNCC1OCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)C=CC(=CNCCO)CC(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CCNC1)C(=O)O +AssemblyReady O=C(O)CC(O)CC(=O)O +AssemblyReady CC(=O)NCCCC(CCOCC(=O)O)C(=O)O +DISCONNECTED C.CC.O=C(O)CC(=O)O +AssemblyReady CC(C)(OCCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)CC(=O)O +AssemblyReady CCCOCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(N)C(CC(=O)O)C(=O)O +AssemblyReady CCNCC(=C(C(=O)O)C(=O)O)N1CCCCCC1 +DISCONNECTED CCOCCOCCOCCC(=O)O.NCCOCCC=O.O=CO +AssemblyReady CNC(C)C(CCCO)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC(O)CC(O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCOCCOC(CCCC(=O)O)CCC(=O)O +AssemblyReady O=C(O)CC(C(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady O=C(O)CCC(CCCCC1COCCOCCOC1)C(=O)O +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady CCNC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady O=C(O)COC(=O)c1nocc1C(=O)O +INVALID +AssemblyReady CNCN(CC(=O)O)C(C)C(=O)O +DISCONNECTED CCC(C)C(=O)O.CCOCC(OCC)C(=O)O.CNC +AssemblyReady CCCCCC(CCOCCN1CC(C(=O)O)N=C1C)OCC(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCC1(C(=O)O)CCOCCN(C)CCCN(COCC(=O)O)CC1 +AssemblyReady CCC(OCCCC(=O)O)C(COCCC(O)C(=O)O)OC +AssemblyReady COC(CCC=O)OC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)NCO +AssemblyReady NCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(C)OC(CN)C(OCC(=O)O)C(=O)O +INVALID +AssemblyReady CCCOCCOC(CN)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CC(=O)O)OCC(=O)O +AssemblyReady CC(OCCC(=O)O)=C(O)C(=O)O +AssemblyReady CC(=O)NC(C(=O)O)C(=O)O +AssemblyReady CCn1cc(C(=O)O)c(C(=CCCN)C(=O)O)n1 +AssemblyReady C=C(O)C(CC(=O)O)OC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CC(CO)CCCCCO)C(=O)O +INVALID +AssemblyReady O=C(O)COC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(C)(O)C(=O)O +AssemblyReady CCCCC(OCCCCC(=O)O)C(=O)COCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem4_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem4_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..44431b9a9527ebeef9c1c311b72161d7038b172b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_chem4_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CC1COCC(C(CO)CCCCC(C(=O)O)C(=O)O)OC1CC=O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady CCC(NC(CC(=O)O)C(=O)O)C(N)=O +INVALID +AssemblyReady CCOCC(O)C(COC(C)C(=O)O)OC(C)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +DISCONNECTED CC.CC(=O)O.CCONN1CCOCCOCCOCC1.O=CO +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CCCCC(CN)C(=O)N(CCC1CCC(C(=O)O)CC1)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(C)CCN(C(=O)O)N(C=O)CCC(=O)O +DISCONNECTED C.C.CC.CC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CC(C)NCCOC(C)C(OCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +DISCONNECTED NOCCNC(=O)O.O=CO.c1ccccc1 +AssemblyReady O=C(O)NCCCC1=C(OCCNC(=O)O)C1 +DISCONNECTED CCC(=O)O.CCC(=O)O.O +AssemblyReady NCCCC(O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCOC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CN1CCCC1)C(=O)O +AssemblyReady O=CCC(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CC(Cn1ccnn1)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(OC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCN(CCN(CO)CC(=O)O)CC(=O)O +AssemblyReady COC(C)NN(COC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(OCCCO)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCC(C)=C1CCCCN1CCCNC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CCC12CCCOCCC1CO2)C(=O)O +DISCONNECTED CC(=O)O.COCCC(=O)O.COCCO +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CC(=CNC(COCCOCCCN)=C(O)C(=O)O)NCCC(=O)O +AssemblyReady CN(C)C(CCC(=O)O)CC(=O)O +AssemblyReady CC1(C(C(=O)O)C(=O)O)CC1 +AssemblyReady CCCCCCCC(O)C(COC(N)C(=O)O)C(=O)O +AssemblyReady COC(COCCCCCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CC.O=C(O)CO.O=CO +AssemblyReady O=C(O)NCCNC(=O)O +AssemblyReady CCCc1ccc(OCC(=O)O)c(OCC(=O)OCC(=O)O)c1 +AssemblyReady CCOC1=C(COCCOCCOCC(=O)O)OCC(C(=O)O)=C1C +AssemblyReady CCOC(COCC(=O)O)=C(C)CC(=O)O +AssemblyReady O=C(O)CC(O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +DISCONNECTED CCCCCC=O.CCCCCCCCC(=O)O.O=C(O)O +AssemblyReady O=C(O)CCN1CNCCCC1C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=NCCC(CCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCOC(CCOCCC(=O)O)C(N)CC(=O)O +DISCONNECTED C.C.C.C.O.O=CO.O=CO +AssemblyReady CCC(C(=O)O)C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(O)C(=O)O +DISCONNECTED CCCC(=O)O.CCCCCC(=O)O.CNC=O +AssemblyReady CC(C(=O)O)C(O)CC(=O)O +DISCONNECTED CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N +AssemblyReady NC(=O)CC(CCCCCCC(=O)O)CC(=O)O +AssemblyReady O=C(O)COCCN1CCC(C(=O)CC(=O)O)CC1 +DISCONNECTED CC.O.O=C(O)CC(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED C.CCCCCOCCNCCC(=O)O.COCC(=O)O +AssemblyReady CNC(=O)N(CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)NN=CCCOC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(O)C(=O)O +AssemblyReady O=CNC(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)OCCOCC(=O)O +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady CNCCCOCC(C(=O)O)C(CC(=O)O)OC1CCC1 +AssemblyReady O=C(O)C(OCCO)C(=O)O +AssemblyReady O=C(O)CCC(CC(=O)O)C(=O)O +DISCONNECTED CCCCCCC=O.NNCCCCNC(=O)O.O=CO +AssemblyReady Cc1ccc(OCCC=C(CC(=O)O)C(=O)O)cc1 +AssemblyReady O=C(O)C#CCC(O)C(=O)O +AssemblyReady O=C(O)CCC1CC2C(=O)NC(C(=O)O)C12 +AssemblyReady CNC(C)(CCNCC(O)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)C(CS)C(=O)C(=O)O +DISCONNECTED C.CN.O=C(O)CCC(=O)O +DISCONNECTED C.CC(CN)C1CO1.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf0_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf0_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..678283c8ddd5f44de732a1473c389a236da80471 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf0_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CC(CCCCCC(=O)O)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CC1(C(=O)O)CCOCOC1 +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O +AssemblyReady CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CC(CC(=N)NCCCCCCC(=O)O)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CC(N)CCCC(C)C(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1 +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady O=C(O)C(C(=O)O)N1CCCCC1 +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1 +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1 +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCCOCCNCC(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf0_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf0_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..908a9decc2f3f0d9cfd40901276e8da5d493436b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf0_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady CCCN(CCCC(=O)O)CCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady O=C(O)C(CCCCCCO)C(=O)O +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1COCC(C(=O)O)O1 +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1 +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)CC1CCC1CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2 +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(=O)NCCC(CO)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCOCCOC(COCCOCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNCCOC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CCNCCN1CCCNCC1)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCOCC(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1 +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(=O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1 +AssemblyReady C=C(C)C(CC(=O)O)OC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf0_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf0_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..3801eb495347d0b304da3cb84bbfe10c88544b1c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf0_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady O=CNCCCCC(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1 +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O +DISCONNECTED C.C.CC.CC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED COC(=CC(=O)O)OCCNCCC=O.NC(=O)O +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CCCNC(=O)CNCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +DISCONNECTED COCCNC(=O)O.O=CO.c1ccccc1 +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED CCCCC(=O)O.O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCOC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CN1CCCC1)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CC(Cc1c[nH]nn1)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(OC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +AssemblyReady O=C(O)CCCCOCCOCCC(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1 +AssemblyReady CN(C)C(CCC(=O)O)CC(=O)O +AssemblyReady CC1(C(C(=O)O)C(=O)O)CC1 +AssemblyReady CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCNCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CCOCC(=O)O.O=CO +AssemblyReady O=C(O)NCCNC(=O)O +AssemblyReady CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O +AssemblyReady C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCOCCN +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +AssemblyReady CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1 +DISCONNECTED C.C.CC.O.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +AssemblyReady CC(CC(=O)O)C(CCCNC=O)CCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +DISCONNECTED CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N +AssemblyReady O=C(O)CCCCCCCCC(=O)NCC(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO +AssemblyReady CNC(=O)N(CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCOCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CC1CCCCCCNCCCCCC1C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(C)CC(CCC(=O)O)C(=O)O +AssemblyReady CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1 +AssemblyReady CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N +AssemblyReady NC(CC#CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21 +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)N(CS)C(=O)C(=O)O +DISCONNECTED C.CN.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CN.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf2_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf2_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..678283c8ddd5f44de732a1473c389a236da80471 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf2_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CC(CCCCCC(=O)O)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CC1(C(=O)O)CCOCOC1 +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O +AssemblyReady CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CC(CC(=N)NCCCCCCC(=O)O)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CC(N)CCCC(C)C(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1 +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady O=C(O)C(C(=O)O)N1CCCCC1 +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1 +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1 +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCCOCCNCC(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf2_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf2_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..908a9decc2f3f0d9cfd40901276e8da5d493436b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf2_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady CCCN(CCCC(=O)O)CCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady O=C(O)C(CCCCCCO)C(=O)O +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1COCC(C(=O)O)O1 +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1 +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)CC1CCC1CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2 +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(=O)NCCC(CO)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCOCCOC(COCCOCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNCCOC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CCNCCN1CCCNCC1)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCOCC(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1 +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(=O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1 +AssemblyReady C=C(C)C(CC(=O)O)OC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf2_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf2_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..3801eb495347d0b304da3cb84bbfe10c88544b1c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf2_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady O=CNCCCCC(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1 +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O +DISCONNECTED C.C.CC.CC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED COC(=CC(=O)O)OCCNCCC=O.NC(=O)O +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CCCNC(=O)CNCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +DISCONNECTED COCCNC(=O)O.O=CO.c1ccccc1 +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED CCCCC(=O)O.O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCOC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CN1CCCC1)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CC(Cc1c[nH]nn1)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(OC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +AssemblyReady O=C(O)CCCCOCCOCCC(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1 +AssemblyReady CN(C)C(CCC(=O)O)CC(=O)O +AssemblyReady CC1(C(C(=O)O)C(=O)O)CC1 +AssemblyReady CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCNCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CCOCC(=O)O.O=CO +AssemblyReady O=C(O)NCCNC(=O)O +AssemblyReady CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O +AssemblyReady C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCOCCN +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +AssemblyReady CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1 +DISCONNECTED C.C.CC.O.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +AssemblyReady CC(CC(=O)O)C(CCCNC=O)CCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +DISCONNECTED CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N +AssemblyReady O=C(O)CCCCCCCCC(=O)NCC(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO +AssemblyReady CNC(=O)N(CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCOCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CC1CCCCCCNCCCCCC1C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(C)CC(CCC(=O)O)C(=O)O +AssemblyReady CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1 +AssemblyReady CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N +AssemblyReady NC(CC#CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21 +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)N(CS)C(=O)C(=O)O +DISCONNECTED C.CN.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CN.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf4_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf4_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..678283c8ddd5f44de732a1473c389a236da80471 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf4_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CC(CCCCCC(=O)O)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CC1(C(=O)O)CCOCOC1 +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O +AssemblyReady CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CC(CC(=N)NCCCCCCC(=O)O)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CC(N)CCCC(C)C(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1 +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady O=C(O)C(C(=O)O)N1CCCCC1 +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1 +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1 +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCCOCCNCC(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf4_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf4_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..908a9decc2f3f0d9cfd40901276e8da5d493436b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf4_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady CCCN(CCCC(=O)O)CCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady O=C(O)C(CCCCCCO)C(=O)O +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1COCC(C(=O)O)O1 +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1 +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)CC1CCC1CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2 +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(=O)NCCC(CO)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCOCCOC(COCCOCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNCCOC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CCNCCN1CCCNCC1)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCOCC(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1 +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(=O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1 +AssemblyReady C=C(C)C(CC(=O)O)OC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf4_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf4_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..3801eb495347d0b304da3cb84bbfe10c88544b1c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_clf4_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady O=CNCCCCC(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1 +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O +DISCONNECTED C.C.CC.CC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED COC(=CC(=O)O)OCCNCCC=O.NC(=O)O +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CCCNC(=O)CNCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +DISCONNECTED COCCNC(=O)O.O=CO.c1ccccc1 +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED CCCCC(=O)O.O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCOC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CN1CCCC1)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CC(Cc1c[nH]nn1)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(OC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +AssemblyReady O=C(O)CCCCOCCOCCC(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1 +AssemblyReady CN(C)C(CCC(=O)O)CC(=O)O +AssemblyReady CC1(C(C(=O)O)C(=O)O)CC1 +AssemblyReady CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCNCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CCOCC(=O)O.O=CO +AssemblyReady O=C(O)NCCNC(=O)O +AssemblyReady CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O +AssemblyReady C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCOCCN +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +AssemblyReady CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1 +DISCONNECTED C.C.CC.O.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +AssemblyReady CC(CC(=O)O)C(CCCNC=O)CCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +DISCONNECTED CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N +AssemblyReady O=C(O)CCCCCCCCC(=O)NCC(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO +AssemblyReady CNC(=O)N(CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCOCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CC1CCCCCCNCCCCCC1C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(C)CC(CCC(=O)O)C(=O)O +AssemblyReady CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1 +AssemblyReady CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N +AssemblyReady NC(CC#CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21 +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)N(CS)C(=O)C(=O)O +DISCONNECTED C.CN.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CN.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn0_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn0_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..aadf0e2271e0785e04505bdd021b90f9a0403be5 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn0_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED CO.CONC(=O)O.O=CO +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +DISCONNECTED C.CCCNC(=O)CCC(=O)O.O=C(O)CCCCCO +AssemblyReady O=C(O)CCC1CCC(CC(=O)O)C1 +AssemblyReady CC(C(=O)O)C(C=O)C(=O)O +AssemblyReady CCN(C)CC(CC(=O)O)C(=O)O +AssemblyReady CCOCCOCCC(CCCC(=O)O)C(=O)O +DISCONNECTED CCCCCCCCCCCCC(=O)O.NCCNC(=O)O +AssemblyReady CC(NC(=O)CCCC(=O)O)C(=O)O +AssemblyReady CC(C)(CCOCCC(=O)O)C(=O)O +DISCONNECTED CCC.N.O=C(O)C1CCCC1.O=CCCCCC(=O)O +AssemblyReady CCNCCN(C(C)=O)C(CCC(C(=O)O)C(=O)O)C(C)C +INVALID +AssemblyReady CCC(CC(=O)O)(C(=O)O)C(=O)OC +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CCCCC(=O)NOC(=O)O.O=CO +DISCONNECTED C.N.O=CC(=O)O.O=CO +DISCONNECTED C.COC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.N.NCC(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +DISCONNECTED CCCCCC.N.O=C(O)CC(=O)O +AssemblyReady O=C(O)C(C(=O)O)C1CCCCCCC1 +DISCONNECTED C.C=CC(=O)O.CC(=O)O +DISCONNECTED C.CC(=O)O.NC(=O)CCCCC(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +DISCONNECTED CCOCC(C)CCNC(=O)O.O=CO +DISCONNECTED C.CC.CC(=O)O.O=CO +AssemblyReady CCCCCNCC(CCC(=O)O)C(=O)O +DISCONNECTED C#C.CCOCCO.O=C(O)CCC(=O)O +AssemblyReady CC(=CC=C(C(=O)O)C(=O)O)C(=O)O +AssemblyReady NC(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED CCOCCOCC(CNC(=O)O)C1C=CN=NNC1.O=CO +DISCONNECTED CCOCC.CCOCCOCCOCCC(=O)O.NCC(=O)O +DISCONNECTED C.CCNC(=O)CC(OCCN)C(=O)O.CNO.O=CO +AssemblyReady NC(CCCCCC(=O)O)CC(=O)O +AssemblyReady CCCC(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN1CCN1C(=O)O.CCN.O=CO +DISCONNECTED CCC(=O)O.CCCCCCC(=O)O.N +DISCONNECTED C.CCC(=O)O.CCC(=O)O +DISCONNECTED C.O=CO.O=CO.OCO +DISCONNECTED N.N.O=C(O)C=CC(=O)O +AssemblyReady O=CCCC(CCCCOCC(=O)O)C(=O)O +AssemblyReady CCCC(=CC(=O)C(C)CC(=O)O)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCCCC(=O)O.O=CCS +AssemblyReady CCCCCCC(N)CC(CCCC(=O)O)C(=O)O +DISCONNECTED C.CNO.O=CO.O=CO +INVALID +INVALID +AssemblyReady COCCOCCC(C(=O)O)=C(C(=O)O)C(C)C +DISCONNECTED C.C=CC.O=CO.O=CO +INVALID +DISCONNECTED CC(=O)O.CCC(CC)C(=O)O.CCN.CN +INVALID +DISCONNECTED CC(C)=O.O=C(O)CC(=O)O +AssemblyReady COCCOC(C=CCCC(=O)O)C(=O)O +AssemblyReady CCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CC=C(C)C(=O)O +AssemblyReady CC(NCCOCCOCCOCCOCCOCC(=O)O)C(=O)O +DISCONNECTED CCCCC(=O)O.CCCOCCO.CCOCC(=O)O +AssemblyReady CC(CCCC(=O)O)c1cccc(C(=O)O)c1C=N +AssemblyReady CCCC(COCC)C(C(=O)O)C(=O)O +AssemblyReady CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O +DISCONNECTED C.C.CNC(=O)O.O=CO +DISCONNECTED CC(=O)O.CC=O.CCCCCC(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCN1C(=O)CCNCC1C(=O)O +DISCONNECTED C.CC(=O)O.COC(=O)O.O +DISCONNECTED CC.CCCN.O=C(O)CC(=O)O +DISCONNECTED CCC.CCN.O=CO.O=CO +DISCONNECTED CC(=O)NCCCCCC(=O)O.CC(=O)O +DISCONNECTED Cn1cc(C(N)=O)nn1.O=C(O)O.O=C(O)O +DISCONNECTED CC.CCOC.COCCN.O=C(O)CCCC(=O)O +AssemblyReady O=C(O)CCCCOC1CNCCNCCOCCOC(C(=O)O)C1 +DISCONNECTED CCCCCCN.O=CC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCCCCCCCCC(=O)O.O=C1CCCCCCN1 +AssemblyReady O=C(O)CNC(=O)N(CC(=O)O)Cc1c[nH]nn1 +DISCONNECTED C.C=CC.N.O=CO.O=CO +DISCONNECTED CNC(=O)O.CO.O=CO +DISCONNECTED CCCCCCCC(=O)O.NCCC=O.O=CO +DISCONNECTED CC(=O)O.CC(=O)O.CN +AssemblyReady CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1 +DISCONNECTED C#CCCOCC.C1CCNCC1.O=C(O)COCC(=O)O +AssemblyReady CC(CCN1CCNCC1)(C(=O)O)C(=O)O +DISCONNECTED C.CCNC(=O)O.O=CO +AssemblyReady CC(CCCO)C(=CCCCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCOC.NCC(=O)O +AssemblyReady O=C(O)CCCCCCCC(C(=O)O)N1CCCNCC1 +AssemblyReady CCCCCC(CCC(=O)O)COCC(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(C)C(=O)O.CCCCC(=O)O.CCCCCCCC +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O.N +DISCONNECTED CCCC.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn0_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn0_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..893ae45673851f4bc10941c29314a82f920dcf41 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn0_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CC(CNCC(=O)O)=C(CN)OCCOCCOCC(=O)O +AssemblyReady CCC(C)C(COC(=O)CC(=O)O)C(=O)O +DISCONNECTED CCCO.O=CO.O=CO +INVALID +DISCONNECTED C.CCOCCC(=O)O.O=C(O)CCCOO.O=CO +AssemblyReady CCCCCCC(OCC(=O)O)C(C)OCCOCC(=O)O +DISCONNECTED CCCC.O=C(O)C(=O)O.O=CO +AssemblyReady O=C(O)C1(C(=O)O)CCC1 +DISCONNECTED CC.CN.O=CO.O=CO +DISCONNECTED CCOCC.CO.O=C(O)CC(=O)O +DISCONNECTED CCCCN.O=CO.O=CO +DISCONNECTED NC(=O)O.NCCNCCN.O=CO +DISCONNECTED CCO.COCCOCCCN.O=C(O)CCNC(=O)CC(=O)O +DISCONNECTED C=C(CCC)C(=O)O.CC(=O)NCC(=O)O.CCO +DISCONNECTED CCNC.CCNCN.O=CO.O=CO +DISCONNECTED CC(=O)O.CCC(=O)O.O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +DISCONNECTED C.NCN.O=CO.O=CO +AssemblyReady CCOCCOCCOCCOCCC(CCC(=O)O)CCC(=O)O +DISCONNECTED CC(=O)O.CCCCCOCC(=O)O.N=O +DISCONNECTED C.C.C.N.O=CO.O=CO +AssemblyReady O=C(O)CCCCCCC(=O)O +AssemblyReady CC(CCCCO)C(C(=O)O)C(=O)O +AssemblyReady CCC(COCCCC(=O)O)C(C)OC(C)C(=O)O +DISCONNECTED CCC(=O)O.CCCCCC(=O)O.COCCOCCCNC(C)=O +DISCONNECTED CNCNC(C)=O.O=CO.O=CO +AssemblyReady O=C(O)C=CC=NNC=CC(=O)NCCOCCNC(=O)O +AssemblyReady O=C(O)CCCCCCOCCCCC(=O)O +AssemblyReady CCOC(CC(=O)O)C(CCCCNC(=O)CO)C(=O)O +AssemblyReady CC(=O)NC(CC(=O)O)OCCOCCNC(=O)CCOCC(=O)O +AssemblyReady CC(C(=O)O)C1CCCC1C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCOCCOCC(OCC)C(CCOCC(=O)O)C(=O)O +DISCONNECTED CCOC(=O)O.COCOC.O=CO +AssemblyReady O=C(O)CCCCOCCNC(=O)CNCc1cnncc1C(=O)O +AssemblyReady CCC(C)CC(C(=O)O)C(=O)O +DISCONNECTED COCCNOCCOCCC(=O)O.O=CO +AssemblyReady CCNC(=O)CC(CC(=O)O)NCC(=O)O +DISCONNECTED CCCNC(=O)O.CCN.O=CO +AssemblyReady CCCC(NCC(=O)O)C(=O)O +DISCONNECTED CN.O=C(O)CON1CC1=O.O=CO +AssemblyReady O=C(O)CCCCCCC(=O)CCCCCC(=O)O +DISCONNECTED C.C=CO.O=CO.O=CO +DISCONNECTED CC(C)CC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCCCCCNc1ccccc1.NCC(=O)O +DISCONNECTED C.CN(C)C(=O)O.O=CO +AssemblyReady O=CCC(=O)NC(CC(=O)O)CC(=O)O +AssemblyReady COC(C)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady O=C(O)CCCCCCNCCCCCC(=O)O +DISCONNECTED C.O=CCC(=O)O.O=CO +DISCONNECTED CCCCC.CCNCC(=O)O.O=C(O)C1CC1 +DISCONNECTED CCCNC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCC(=O)O.CCOCC +AssemblyReady CCC(N)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCOC1CN(C(=O)C(=O)O)C1 +DISCONNECTED C.CC(C)N.O=CO.O=CO +AssemblyReady CCCOCCCOCCC(N)C(C(=O)O)C(=O)O +AssemblyReady CCc1nnn(CCC(CC(=O)O)C(=O)O)c1CNCCCCCO +DISCONNECTED CCC(=O)O.O=C(O)N1CCN(CO)CC1 +AssemblyReady O=C(O)CNCCC(O)CC(=O)O +DISCONNECTED C.CCC.NC(=O)O.O=CO +AssemblyReady CCOCCOCC(COC)C(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CC(C)C(=O)O.N +DISCONNECTED CO.O=C(O)CO.O=CO +AssemblyReady CCN(C)C1(C(C(=O)O)C(=O)O)COCCOCCOCCO1 +AssemblyReady CC(CCOCCCCC(=O)O)C(=O)O +AssemblyReady O=CCNC(=O)C(CCCC(=O)O)C(=O)O +AssemblyReady C=C(COC(COC)CC(=O)O)C(=O)O +INVALID +DISCONNECTED CC(=O)O.NC=O.NCCC(=O)O +DISCONNECTED C=C(C=CC(=O)O)CCC.CC(=O)O.Cc1cn(C)nn1 +AssemblyReady CCCCCCCN(CC(=O)O)C(CN1CCNCC1)=C(C)C(=O)O +AssemblyReady COCC(C)C(C(=O)O)C(=O)O +AssemblyReady Cn1cc(CNC(=CCC(=O)O)COCOOCC(O)C(=O)O)nn1 +AssemblyReady CCCCCC(=O)NCC(CCCCC(=O)O)CCC(=O)O +DISCONNECTED CCCCCO.O=CCC(=O)O.O=CO +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CC(=O)O.CO +AssemblyReady CCCC(C)C(O)CN1CCN(CC(=O)O)C(C(=O)O)C1 +DISCONNECTED C.CNCC(=O)O.O=CO +DISCONNECTED CCCOCCN.O=CC(=O)O.O=CO +AssemblyReady CCC(=CC(=O)O)C(C#N)CCCC(=O)O +INVALID +AssemblyReady NCCCCNC(=O)C(O)=C(C(=O)O)C(=O)O +AssemblyReady CCCOCCC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +DISCONNECTED CC(=O)O.NCC(=O)O.O +AssemblyReady CCOCCOCC(COCC(=O)O)OCC(=O)O +DISCONNECTED NC(=O)CCC(=O)O.O=C(O)CO +AssemblyReady NCCCC(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCC.NCCCNC(=O)CC(=O)O +DISCONNECTED CC.COC(=O)O.O.O=C(O)C(=O)O +AssemblyReady O=CCOCCOCC(CCCCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CC(=O)O)C(CO)OCCOCC(=O)O +INVALID +DISCONNECTED CC.O=CCC(=O)O.O=CO +DISCONNECTED CC.CC(=O)O.CC(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +DISCONNECTED C.CC(=O)O.CCOCCOCCCCN.O=C(O)CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn0_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn0_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..e2cc8812b821effee0ad5597db889cfd114bd14a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn0_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCCCCCOCCOCCN1CCNCC1C(C(=O)O)C(=O)O +DISCONNECTED CCC(=O)O.CCC(=O)O +AssemblyReady CCCCCOCC(OC)=C(C(=O)O)C(=O)O +AssemblyReady NC(=O)C(CCCCC(=O)O)CC(=O)O +INVALID +DISCONNECTED CC(C)(CCOCCOCC(=O)O)C(=O)O.CN.CO +DISCONNECTED CCNC(=O)O.CO.O=CO +DISCONNECTED CCOCCOCCCC(=O)O.CCOCCOCCOCC(=O)O +DISCONNECTED C.CC(=O)O.NCCCCC(=O)O +DISCONNECTED CCCCCC.N=Nc1ccc(OC2COC2C(=O)O)cc1.O=CO +DISCONNECTED C1CC2CC12.O=CO.O=CO +DISCONNECTED C.NCCCC(=O)O.O=C(O)C1COCCO1 +DISCONNECTED C.CC(=O)O.CCCC.O=CO +DISCONNECTED C.CC(=O)O.CCC(=O)O +DISCONNECTED C.CCCC.COc1ccccc1.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)N(C)CCC(=O)O +DISCONNECTED CC(=O)O.CCOCCCC(=O)O.NC=O +AssemblyReady O=C(O)CCC(C(=O)O)C(CCCO)CCCO +DISCONNECTED C.CCNC(=O)O.O=CO +DISCONNECTED CNC=C(COCCN)N=N.O=CO.O=CO +INVALID +DISCONNECTED C.CC.O=C(O)C(O)C(=O)O +AssemblyReady O=C(O)CCCCCC(=O)NCCCC(=O)O +DISCONNECTED C.CC.O=C(O)CCCCC(=O)O.O=CO +INVALID +DISCONNECTED CCCNC(C)=O.CCO.O=C(O)CCC(=O)O +INVALID +DISCONNECTED CCC(CC)C(=O)O.CCCCOCC.O=C(O)CO +AssemblyReady O=CCCCCC(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CC(=O)OCC(=O)O +DISCONNECTED C.Cc1cn(C)nn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCNC(O)C(O)(C(=O)O)C(=O)O +AssemblyReady COCCOC(C(=O)O)=C(C(=O)O)N1CCCNCC1 +DISCONNECTED CC(C)C(=O)O.CCC(=O)O.CCCO +AssemblyReady CC(CCCCCCC(CCO)C(=O)O)C(O)C(=O)O +AssemblyReady CCCN(C(C)=O)C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCCNC(=CCCCCCC(=O)O)CCCC(=O)O +DISCONNECTED CC=O.CCC.CCOCC(=O)O.O=CO +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +DISCONNECTED CCCCO.CCN.CCOCCSCC(=O)O.NCCCC(=O)O +DISCONNECTED CCCNC(=O)O.CCO.O=CO +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +DISCONNECTED CC(=O)NCCCCN.CCC(=O)O.NC(=O)C(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.CCCCCCCC=O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOC(CCCC(=O)O)C1CCCCO1 +AssemblyReady CC(O)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(C(=O)O)C1CCCC1 +DISCONNECTED CC(=O)O.CCCCC(=O)O +DISCONNECTED C.CC(=O)O.CCCCC(=O)O +DISCONNECTED C.C=CC(=O)O.O=CC(=O)O +AssemblyReady O=C(O)NCCNC(=O)O +DISCONNECTED C.O=C(O)C1COCCOCCO1.O=C(O)CCOCCCO +DISCONNECTED O=C(O)NCCOCCn1nnc2c1C#CCOCCOC2.O=CO +AssemblyReady C=C(CC(C)CCC(=O)O)NCCC(=O)O +DISCONNECTED N.O=CCC(=O)O.O=CO +AssemblyReady NC(=O)CC(CCCC(=O)O)CC(=O)O +INVALID +DISCONNECTED CCC(=O)O.CCCNCCC(=O)O.N +AssemblyReady CC(=O)C(CCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.CCCCCCC1CC1.O +DISCONNECTED CC.CC(=O)O.CC(=O)O +DISCONNECTED CC(=O)O.CCCCC(=O)NCC.NCCC(=O)O +DISCONNECTED C.C.C.CO.O=CO.O=CO +DISCONNECTED CC.CC(=O)O.CCC(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady CCN(CCO)CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +AssemblyReady CCOCCNC(CO)CC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.NCC(=O)O.O +DISCONNECTED C.C1COCCOCCO1.O=C(O)NCCOCCO.O=CO +AssemblyReady Nc1cc(CCCCC(=O)O)ccc1CC(=O)O +AssemblyReady O=CCNC(=O)CCCCC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(CO)CC(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +AssemblyReady CC(=O)NCCCCCNCCCC(=CC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CN.NC(=O)C=O.O=CO +DISCONNECTED CC(=O)O.CC(=O)O.NCC=O +DISCONNECTED CCCCCCCCCO.O=CC(=O)O.O=CO +DISCONNECTED CC(=O)O.CC(C)OC(=O)CCOCCC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(CCC(=O)O)NCC(=O)O +AssemblyReady CCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED CC.O=C(O)NCCCCCCNCC1CCC1.O=CO +DISCONNECTED C.CCC.O=C(O)CC(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.CCCN +DISCONNECTED CCCNCC.NC(=O)CCCCCC(=O)O.NC(=O)O +AssemblyReady CCCC(CCCN(C)CCCCC(=O)O)C(=O)O +DISCONNECTED C.CC#CC(=O)O.CC(=O)O +AssemblyReady C=NC=CC=CSCCC(C(=O)O)C(=O)O +AssemblyReady CC(CNCCC(=O)O)CN1CC(C(=O)O)C1 +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady C=C(C=CC(=CC(=O)O)OC)C(=O)O +DISCONNECTED C.CN.O=C(O)CCC(=O)O +DISCONNECTED CC.CNOCCNC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn2_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn2_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..acefd99b32c23cbcacbbaf7f9d37d1131639380c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn2_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.O=CO.O=CO.OCOO +AssemblyReady CCN(CC)C(CC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CCNC1CC(C)C(C(=O)O)CN1C(=O)C(O)CC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(C)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)N(CCO)CCCCC(=O)O +AssemblyReady CCCc1nn(C(COCCOCC(=O)O)C(=O)O)cc1C +AssemblyReady CC(=O)C(O)C(NCC(=O)O)C(=O)O +AssemblyReady CCC(NCCCCC(=O)O)C(=O)O +AssemblyReady CC(N)(CC(=O)O)C(C)(OCCOCCCC=O)C(=O)O +AssemblyReady CN1CCN(CCCCCC=O)C(CC(C(=O)O)C(=O)O)C1 +INVALID +AssemblyReady CCOCC(CC)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED C.CC(OC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady COCCOC(N)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)C(C(=O)O)C1CCCCCCC1 +AssemblyReady CC(C(=O)O)C(C)C(=O)O +AssemblyReady CC(=O)NC(C(=O)O)C(CCO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)CCCC(CCC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(O)C(=O)O +AssemblyReady CCN(C(C)=O)C(C)(CCC(=O)O)C(=O)O +AssemblyReady CCC(C#CCO)(CCCC(=O)O)C(=O)O +AssemblyReady CC(C=O)=CC(=CC(=O)O)OC(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(C)(CNCCN1CCCCC(OCC(=O)O)C1)CC(=O)O +AssemblyReady CCOCCCCC(COCCOCCCC(=O)O)=C(N)C(=O)O +AssemblyReady O=NCCC1CN1C(=O)CCC(CCNC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)(OC(=O)CN)C(=O)O +AssemblyReady CCCCC(CC)(C(=O)O)C(=O)O +AssemblyReady CCCC(NCN(CCN)C(C)C(=O)O)C(=O)O +AssemblyReady NC(C(=O)O)C(CF)OCC(O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O=C(O)O.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady CC(C)CNCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(C)C)(C(=O)O)C(=O)CC(=O)O +INVALID +AssemblyReady CCC(CC(=O)O)C(C=O)CCC(=O)O +AssemblyReady CC(C)c1ccc(C(C)C(=O)O)c(CO)c1C(=O)O +DISCONNECTED C.CO.O=C(O)O.O=CO +INVALID +INVALID +AssemblyReady CC(C)(CC(=O)O)OCCCCCC(O)C(=O)O +AssemblyReady O=C(O)CC1=C(C(=O)O)C1 +AssemblyReady COCC(C)OCCOC(C(=O)O)C(=O)O +AssemblyReady CCC(CCC(=O)O)(C(=O)O)C1CCCCN1 +INVALID +DISCONNECTED CC(=O)O.O=C(O)CC(=O)O +AssemblyReady O=C(O)CCOC(C(=O)O)C1=CCCOC1 +AssemblyReady CCC(CC(=O)O)C(C)(CC)C(=O)O +AssemblyReady CC(C)C=C(CC(=O)O)C(=O)O +AssemblyReady C=C1OC(C(=O)O)C(CC(=O)O)=C1OCCOCCOCCOCC +AssemblyReady CCC(C(=O)O)C(CCCCCO)C(O)CCCC(=O)O +AssemblyReady CC(OCC(=CC=CC(=O)O)n1ccnn1)C(=O)O +AssemblyReady O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CCCC(=O)N(CC(=O)O)CC(O)C(=O)O +DISCONNECTED C.CN(CC(=O)O)C(=O)O +AssemblyReady COCCC(CC(=O)O)OCCC(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)N1CCN(CC(=O)O)CCC1=O +DISCONNECTED CC(COC(=O)O)C(=O)O.O +AssemblyReady CCC(C)NCC(C(=O)O)C(=O)O +AssemblyReady CCCC(NC)(C(=O)O)C(=O)O +AssemblyReady CC1CCC(CCC(=O)O)(CC(=O)O)CC1 +AssemblyReady CC(=CCCC=O)N(COC(=O)O)CC(=O)O +AssemblyReady CCOCC(CC)(CCC(=O)O)NCCCCC(=O)O +AssemblyReady CC(OCCOC(CCC(=O)O)COCCN1CC=CC1=O)C(=O)O +AssemblyReady O=C(O)C(=O)C(C(=O)O)N1CCCCC1 +AssemblyReady CCCCCOCCOCCNc1cc(N)cc(C(=O)O)c1C(=O)O +AssemblyReady NC(=O)CN1CCN(C(CC(=O)O)C(=O)O)CC1 +DISCONNECTED C=CC.CC(=O)O.N.O=CO +AssemblyReady O=C(O)COCNC(=O)O +AssemblyReady NC(CNCCC(=O)O)C(=O)NCCCC(=O)O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(COCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady C=C(C)C(C)=NCCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCN.O=CO.O=CO +AssemblyReady CCCCCCN(CC(=O)O)C(C)=CC(=O)O +AssemblyReady COCOOC(CC(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCCCCNCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCCOCCOCC(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCNC(=O)CCCCC#CCN(CC(=O)O)CC(=O)O +AssemblyReady CCC(CCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn2_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn2_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..f15cc08b725405591a3ce8cba9e3c2fe4b524e0f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn2_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCOCC(OCC(OCCO)=C(C)C)=C(C(=O)O)C(=O)O +AssemblyReady CCCCCCC(C(=O)O)C(CO)C(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +AssemblyReady COCC(OCCOCCNC(=O)OC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCNCCC1(O)CCC(C(=O)O)CC1 +AssemblyReady CC(OCCC(=O)C(=O)O)C(=O)O +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED CCNCC(=O)O.O=CO +AssemblyReady CCCCCCCC(C(=O)O)C(=O)O +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady NCCCC(CN)N(C(=O)O)C(=O)O +AssemblyReady CCOCCOCCOCc1oc(C)c(C(=O)O)c1CCC(=O)O +AssemblyReady CCCCCCCN(C)CCCC(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(O)CC(CO)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CN(CC(=O)O)CC1OCCC1(C)C1COCCN1CCCC(=O)O +AssemblyReady CCCCCC(CC(C=O)C(=O)O)C(=O)O +DISCONNECTED CCNC.O=CO.O=CO +AssemblyReady CCC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCC(O)=C(C(=O)O)C(=O)O +AssemblyReady CCOC(C)CCOCCOOC(C(=O)O)C(=O)O +AssemblyReady COCCOCCCNCC(=O)N(CCOCCC(=O)O)CC(=O)O +AssemblyReady CCC(C)(CNC(=O)O)OC(=O)O +AssemblyReady CCCOCCOC(C(=O)O)C(NCC(N)=O)=C(O)C(=O)O +DISCONNECTED O=CCNCCOCCOCC(=O)O.O=CO +AssemblyReady CCCC(OCCC(=O)O)OC(CNC(=O)CC)C(=O)O +AssemblyReady CCCNC(=O)C(CC1COCC(C(=O)O)OC1C(=O)O)OCCC +AssemblyReady O=C(O)CCC(=CCCO)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCCC(C)OCCOCC(CC)(OCCC(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady CCc1ccc(C=C(COCCC(=O)O)OCCOCC(=O)O)cc1 +AssemblyReady O=C(O)C(C(=O)O)C1CCCC1 +AssemblyReady O=C(O)ONCCOCCOC(CO)C(=O)O +AssemblyReady O=C(O)C(CCCCC1(O)CCC1)C(=O)O +AssemblyReady CCC(=O)C(CCC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCOCCOC(COCCOCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(O)=C(O)C(=O)O +DISCONNECTED C.C.C.C.O=CO.O=CO +AssemblyReady CC(CCCN)CN(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(=CNCCO)CC(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CNC(CCCOCCC(=O)O)CCCC(=O)O +AssemblyReady O=C(O)CCNCC(=O)O +AssemblyReady O=C(O)CCCCC(CCC(=O)O)CNC1CC1 +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady COCCOC(CCC(=O)O)C(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CCNCCN1CCCCCC1)C(=O)O +AssemblyReady COCCOCCN(C(=O)O)C(C)COCCNC(=O)CNC(=O)O +AssemblyReady O=C(O)NCC(O)CNC1CN(C(=O)O)C1 +AssemblyReady O=C(O)NCC1CC(C(=O)O)CO1 +DISCONNECTED C.NCCNC(=O)O.O=CO +AssemblyReady CCCCOCCCC(CCCC(=O)O)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady O=C(O)CCCCOCCOCCCOCCOCCC(=O)O +AssemblyReady CC(C)C(C)(CCC(=O)O)CCC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CCC(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady CN(CNCCNC(=O)O)C(=O)O +AssemblyReady CCOC(C)CC(C)(CN1CCCCC1C(=O)O)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)COCCOCCOCCC(CCN1CCNCC1)C(=O)O +AssemblyReady CCOC(C(C)CCCCC(=O)O)C(C)OCCCC(=O)O +AssemblyReady COCCCNC(OC)(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=CNC(=O)O +DISCONNECTED NCCOC(OCCOCCOCC(=O)O)C(=O)O.O=O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CCOC(CN)C(OC(C)C(=O)O)C(=O)O +DISCONNECTED CNCCOCOC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(=O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(N)(CC(=O)O)C(=O)O +AssemblyReady CC(O)(CCNN=CCCCCCC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(O)(O)C(=O)O +AssemblyReady CC(C)CC(C(=O)O)C(=O)O +AssemblyReady CN1CCC(CN)CC1C(CC(=O)O)CC(=O)O +AssemblyReady C=C(C)CC(OC(=O)C(=O)O)C(=O)O +AssemblyReady CCOCCOC(OC(=O)O)C(CCC(=O)O)OC +INVALID +AssemblyReady CC(C)NCCCCC(CO)(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCOC(CCOCC(=O)O)(CC(=O)O)N(C)C(=O)CC diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn2_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn2_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..2c21f2e2208f20ceb31f57696df1d4e16f6048e8 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn2_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CN1CCOCCOCCOCCCCC(=O)C(C(=O)O)(C(=O)O)C1 +AssemblyReady C=C(CCC(=O)O)C(=O)O +AssemblyReady CCC(C)C(COCC(C(=O)O)C(=O)O)OC +AssemblyReady CCOCOC(N)C(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCOC(CC)(COC1CNCC(C(=O)O)C1)C(=O)O +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCCC1CCCCC(OCCOCCOC(=O)O)C(NC(=O)O)C1 +AssemblyReady CC(CCCCCC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)CCc1ccc(OCCCC(CCO)C(=O)O)cc1 +AssemblyReady CC1C(C(=O)O)CC1C(=O)O +AssemblyReady CC(CCN(C(=O)O)C(=O)O)C1COCCO1 +DISCONNECTED CC(=O)O.CCCCCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCC(C=C(N)C(=O)O)=C(O)C(C)C(CC)C(=O)O +AssemblyReady CC(C(=O)O)C(C)C(=O)NCCCC(=O)O +AssemblyReady CNC(OCCOCCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(C(=O)O)C1CCOCCOCC1 +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady NCCCCc1cc(C(=O)O)cnc1C(=O)O +AssemblyReady O=C(O)CCCCCc1cc(C(=O)O)nnn1 +AssemblyReady CC(C)C(O)(C(=O)O)C(=O)O +AssemblyReady CCN(C)CC(COCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)CC(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCCOCCC(CCC)(CC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)OCCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(OCC(OCCOCCCO)C(=O)O)C(=O)O +AssemblyReady CCC(=O)NCC(C(=O)O)C(=O)O +AssemblyReady O=CCC(CC(=O)O)CC(=O)O +DISCONNECTED C.CCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(N)(O)CC(=O)O +AssemblyReady COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +AssemblyReady CC(C)(O)CC(C(=O)O)C(C=O)C(=O)O +AssemblyReady O=C(O)C(CCNCCCCCCCCCO)C(=O)O +AssemblyReady CCCC(C(N)=O)C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CC(=O)NC(C(=O)O)C(OCCOCCN)=C(CCCC=O)C(=O)O +AssemblyReady CCCC(CCCCCCNCCC(=O)O)CCC(=O)O +AssemblyReady CC(C)C(CC=O)(CC(=O)O)OCC(=O)O +AssemblyReady COC(C)C(C(=O)O)=C(C)C(=O)O +AssemblyReady CCCCN(C(=O)COCCOCC)C(CNCCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(C)(O)C(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(Cc1conn1)N(C(C)C(=O)O)C(CO)C(=O)O +AssemblyReady CCC(CCC(=O)O)OC(CCCO)CC(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCCC(CNC(O)CCC(=O)O)OCCCC(=O)O +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)OCCC(C)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(C)C(C)C(=O)O +AssemblyReady CC(CC(=O)O)C(=O)C(=O)O +AssemblyReady NCCC(C(=O)O)C(=O)O +AssemblyReady COCCOCCC(OC(C(C)CCO)C(O)C(=O)O)C(=O)O +AssemblyReady CC#Cc1cnc(COCC(NC(=O)COC)C(=O)O)c(C(=O)O)c1 +AssemblyReady CCCn1nnc(CC(=O)O)c1CC(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady NCCOCCC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(C)(CCCC(=NN)C(=O)O)C(=O)O +AssemblyReady CC(=O)C(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(O)CN1CCCCN(CC(=O)O)CC1 +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCN(C(=O)O)C1CC(C(N)NC(=O)O)CCCO1 +DISCONNECTED CC.CCO.O=CO.O=CO +AssemblyReady CC(C)C(=CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCOCCOC(CCO)(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCCC(=O)NCCC(C(=O)O)C(CC)C(=O)O +DISCONNECTED CNC(CC(=O)O)C(=O)O.O +AssemblyReady CCOCCC(CN)OCCOC(C(=O)O)=C(CCO)C(=O)O +AssemblyReady NCCc1ccc(C(=O)O)cc1CCCC(=O)O +AssemblyReady CC(CCCC(=O)O)CCC(=O)NCCCC(=O)O +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(CO)CC(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O +AssemblyReady CC(NC(CCC=O)CCCCCC(O)C(=O)O)C(=O)O +AssemblyReady CNC(=O)C(=O)NC(C(=O)O)C(=O)O +AssemblyReady O=C(O)NNCC(=O)NC(=O)O +AssemblyReady CCOC(C(=O)C(=O)O)C(C)NC(=O)CC(=O)O +AssemblyReady CC(CC(=O)O)OCCCCC(O)CCC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCN(C(=CCCC(=O)O)C(=O)O)C(C)C +AssemblyReady O=C(O)NCCCCCCNC(=O)O +AssemblyReady O=C(O)COC1NCCCCCCCCCC1CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCC1CCN1CC(=O)O +AssemblyReady NC(C(=O)O)C(CCC(=O)O)CCN1CCCCCCC1 +AssemblyReady CC=C(C(=O)O)C(=CCCCCCNCC)C(=O)O +AssemblyReady NC(=CC#CC(=O)O)C(=O)O +AssemblyReady O=C(O)C(C(=O)O)n1cnc(C2CSC2)c1 +AssemblyReady CCCCC(=O)CCCC(=CC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady COC=C(C=CC=CC(=O)O)C(=O)O +AssemblyReady CC(CO)(CC(=O)O)C(=O)O +AssemblyReady CCOC(CN(C)C(=O)O)NC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn4_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn4_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..092b2c5a8854370f35c17f32a0ba231241a044b0 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn4_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED CC(=O)O.N=COCC(=O)O +AssemblyReady O=C(O)CC1(C(=O)O)CCNCC1 +DISCONNECTED CCC(=O)O.O=CC(=O)O +AssemblyReady COCC(=O)NC(CCCCC(COC)C(=O)O)C(=O)O +AssemblyReady CCC(O)(CCC(=O)O)C(C)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)C(=O)O +AssemblyReady CCNCCN(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(CCC(C(=O)O)C(C)N)C(=O)O +AssemblyReady O=C(O)CCCCCCCCNNNC(=O)CCNC(=O)O +AssemblyReady NC(C(=O)O)C1(CC(=O)O)CCOC1 +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady C=CC=C(C=C(NC(C)=O)C(N)=CC(O)C(=O)O)C(=O)O +AssemblyReady CCC(CC1(CC(=O)O)CCNCC1)C(CO)NCC(=O)O +INVALID +AssemblyReady CCOC(COONC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)C(=O)O +INVALID +AssemblyReady C=C(C)C(C(=O)O)=C(C)C(C)OC(=O)O +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +AssemblyReady CC(C(=O)O)N(C)C(=O)O +AssemblyReady O=C(O)CCC(O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady NCCCCCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCCC(=O)O +DISCONNECTED C.NC(CC(=O)O)C(=O)O +AssemblyReady C=C(C)N(CC)C(C(=O)O)C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady C#CC(CC(C)CC)C(C(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(N=C(N)CCOCC(=O)O)C(=O)O +AssemblyReady CCC(C#CC(CC)(CC)C(=O)O)C(=O)O +AssemblyReady O=C(O)C1=C(O)CNC(=O)C1C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(=O)NCCOC(CCC(CC(C)O)OCC(=O)O)C(=O)O +AssemblyReady CCCCCN1CCN(CCCCC(=O)O)C(N)C1C(C)C(=O)O +AssemblyReady CC(CNC(=O)O)C1COCCN[N+]1([O-])CC(N)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(N)CCC(=O)O +AssemblyReady CCC(CC)C(C)(C(=O)O)C(=O)O +AssemblyReady CCCC(CN)C(C)C(C(=O)O)C(C)CC(=O)O +DISCONNECTED CC(=O)O.CCNCCNC(=O)C(=O)O +DISCONNECTED C.CCCC(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +DISCONNECTED N=O.O=C(O)C=CC(=O)O +AssemblyReady O=C(O)CCCCCCCNC(=O)CC(=O)O +AssemblyReady CCC(C(=O)O)C(C)CC(C(N)=O)C(=O)O +INVALID +AssemblyReady O=CCCC(CCC(=O)O)CCC(=O)O +AssemblyReady CCCC(C(CCCN)CC(=O)O)C(CO)C(=O)O +DISCONNECTED CC.O=C(O)COC(=O)O +INVALID +INVALID +AssemblyReady O=C(O)CCCCCCCCC(CCO)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +AssemblyReady O=C(O)C(=O)NCC(CC1CCC1)C(=O)O +AssemblyReady CCCCCCC(CC(=O)O)CC(N)C(=O)O +INVALID +AssemblyReady CC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC=CCC(C(=O)O)C(OCCO)C(=O)O +AssemblyReady CCCC(CC(=O)O)CC(C)C(=O)O +AssemblyReady C=CC(=CC(=O)O)C(S)C(=O)O +AssemblyReady CCOCCOCCCCCN(CCCC(=O)O)CC1(C(=O)O)CC1 +AssemblyReady CCCCCCNCC(=CC(=O)O)NCCCCC(=O)O +AssemblyReady CCCC(CCC(=O)O)C(CCC(N)=CN)C(=O)O +AssemblyReady CNCCC(CC(=O)O)C(C)(O)C(=O)O +AssemblyReady CCCNN(C(=O)O)C(=O)CC(O)C(=O)O +DISCONNECTED C.C.CC.O=CO.O=CO +AssemblyReady CCOC(CCC(=O)O)C(CC)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(C)=[SH]CCCN(CCCC(=O)O)CC(=O)O +DISCONNECTED CN(COC(=O)O)C(=O)O.O +AssemblyReady CNCCN(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(O)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCOCCC(CC(=O)O)C(=O)O +AssemblyReady CC(COc1ccc(OC(=O)O)cc1)C(=O)O +AssemblyReady CCCCCOCCC(C(=O)O)C(CC)OCC(=O)O +AssemblyReady O=C(O)C1COCCOCCCOCCOC(C(=O)O)COCCO1 +AssemblyReady COCCCC(CC(=O)O)C(=O)C(=O)O +AssemblyReady CCCCC(NCC(=O)O)C1(CC(=O)O)CCCCN(CCO)CC1 +AssemblyReady CCCNC(CC(=O)O)C(CC)NCCC(=O)O +DISCONNECTED C.NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)COCNC(=O)O +AssemblyReady NC(C(=O)O)C(COCCOCCO)CC(=O)O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(=CCC(=O)O)CCOCC(=O)NCC(=O)O +AssemblyReady C#CC(OCCOC(COCCC)C(=O)O)OC(N)C(=O)O +AssemblyReady CCNCCCC(CCN)(C(=O)O)C(=O)O +DISCONNECTED CN.CN(C(=O)O)C(=O)O +AssemblyReady COC(C)C(=CCC(=O)NCC(=O)O)C(=O)O +AssemblyReady CC(C)C(O)C(CC(=O)O)C(=O)O +AssemblyReady CC(OC(COCCN)C(N)C(=O)O)C1(C(=O)O)CCC1 +AssemblyReady CCCC(CC(=O)O)(OC(CN)CO)C(=O)O +DISCONNECTED C.CCO.O=CO.O=CO +AssemblyReady CCCCCC(O)CN(CCC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCNC(=NC(=O)O)C(CC)C(=O)O +AssemblyReady CC(CNC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn4_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn4_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..d2988698c87c962bf8866894be05715212cd1866 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn4_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCC(O)C(OCC(OCCN)C(C)C)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)C(N1CCOCC1)C1(C(=O)O)CC1 +DISCONNECTED C.C=CNC(=O)O.O=CO +INVALID +AssemblyReady COCCOC(C)(OCC(=O)NCOC(=O)O)C(=O)O +AssemblyReady CC(N)=C(C(=O)NCCCC(=O)O)N1CCC(C(=O)O)CC1 +AssemblyReady COC(C)(CC(=O)C(=O)O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCNC(=O)O.O=CO +AssemblyReady CCCCN(CC)C(C(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)O +AssemblyReady CN(C)CCCCN(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCOCCOCCc1ccc(C(=O)O)c2c1OCCO2 +AssemblyReady CCCCCCCN(C(C)=O)C(C)(C(=O)O)C(=O)O +AssemblyReady CCCC(CCC(CO)C(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCOCCC=C(C(=O)O)C(C)OC(C)COCCC(=O)O +AssemblyReady CCC(CC(=O)O)CC(C=O)=C(O)C(=O)O +DISCONNECTED C.C.NCC(=O)O.O=CO +AssemblyReady O=C(O)CCC(=O)NCC(=O)O +AssemblyReady CC(C)OCCOC(C(=O)O)C(=O)O +AssemblyReady CCOCCOCCC(C(=O)O)(C(=O)O)C(N)CC +AssemblyReady O=C(O)CCOCCOCCC1(C(=O)O)CCOCCNCCC1=O +AssemblyReady CCC1CC(CC(=O)O)N1C(=O)O +AssemblyReady C=C(CN)CC(C)NC(=CC(=O)O)C(O)=C(C)OCC(=O)O +AssemblyReady CCN(CCOOCC(=O)C(=O)O)CC(=O)O +AssemblyReady CN(CCOCC1(CO)OCC1OCC(=O)O)CC(=O)O +AssemblyReady CC(CC(=O)O)CN(CC=O)CCCCc1ccc(N)c(C(=O)O)c1 +AssemblyReady CCC(C(=O)O)C(C)C=CC(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCC(COC(COCCCC(=O)O)C(=O)CC(=O)O)OC +AssemblyReady CCOCC(CCC(=O)O)OC(=O)O +AssemblyReady CCC(Nc1cc(O)c(O)c(CCC(C)NC(=O)C(=O)O)c1)C(=O)O +AssemblyReady CC(C)C(C)C(C(=O)O)C(=O)O +AssemblyReady COC(=N)COC(C)(C(=O)O)C(C)CC(=O)O +AssemblyReady COCC(=O)OCCCC(C(=O)O)C(=O)O +AssemblyReady CCCN(CC(=O)O)C(=O)C(=O)O +AssemblyReady CC(C=O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CC(=O)C(=O)O)OO +AssemblyReady CC(OCC(=O)O)C(C)(COCCOCO)C(=O)O +DISCONNECTED CC(=O)C(=O)O.CC(=O)O +DISCONNECTED CCC(C)C(=O)O.O=CO +AssemblyReady CCCCn1cc(C(CCCCC(=O)O)C(=O)O)nc1CC +DISCONNECTED C.CC(NC(=O)O)C(=O)O +AssemblyReady CC(=CCCC(=O)O)NC(C)CC(=O)O +AssemblyReady CCOCCOC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(COC)C(CC(=O)O)CC(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O +AssemblyReady CCOC1CCCCC(C(=O)O)CC(C(=O)O)C1 +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(O)CC(OCCC(=O)O)C(=O)O +DISCONNECTED C.CC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(O)C(CC(=O)O)C(=O)O +AssemblyReady CCCCN(CCOCC)CCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCNOCCOCCNCCN(CCO)C(=O)O +AssemblyReady CCC12CCN(C(=O)O)N(C(=O)O)C(C1)C2 +AssemblyReady CCOC(CN(C)C(=O)O)C(=O)O +AssemblyReady CC(CN)(NC(=O)O)C(=O)O +AssemblyReady CCOCCOC(CCC(=O)O)C(CC)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED O=C(O)CCCO.O=CO +AssemblyReady CC(COCCOCCOC(C)C(C)OCCC(=O)O)C(=O)O +AssemblyReady CCC(CCCCC(=O)O)CCC(=O)O +AssemblyReady COC(=O)C(C(=O)O)=C(C=CN=O)C(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CN1CCNCC1C(=O)O +AssemblyReady CCOC(CC(=O)O)CC(CCN(C)C)C(CC)C(=O)O +AssemblyReady O=C(O)CNCCOCCCCCCNCCCCCOCC(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCCN1CCC(COCCC(=O)O)(CN(C)C)CC1)C(=O)O +AssemblyReady CCC(O)CC1CN(CC(CCCC(=O)O)CCC(=O)O)C1 +AssemblyReady CC(C)N(CCO)C(C)(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(C)(C(=O)O)C(=O)O.O +AssemblyReady CCCCCCOCCC(CCOCCC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CCCN(CCC(=O)O)CC(C)CC(=O)O +DISCONNECTED C.CCOC(=O)O.NCC=O.O=CO +AssemblyReady CCCOCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(C)CCCC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +DISCONNECTED C.NC(CC(=O)O)C(=O)O +AssemblyReady CCCc1cnn(CC(O)(OCC(=O)O)C(=O)O)c1 +AssemblyReady CCC(N)(CC(=O)C(=O)O)C(=O)O +AssemblyReady CCN(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCC(CC(N)C(=O)O)C(=O)O)OC +AssemblyReady O=C(O)C(=O)NCC1CC(C(=O)O)C1 +AssemblyReady CCCCC(CCCCCNCOC(=O)O)C(=O)O +INVALID +AssemblyReady CCCOCC(=O)NCC(O)(C(=O)O)C(=O)O +INVALID +AssemblyReady NCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(CO)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(=O)NC(CC(=O)O)OC(=O)CCCCCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn4_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn4_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..47d57a4d941cbbdcd34b03b7d9dd524aedda8a9a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_conn4_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCCCOC(COCCOC)C(C)OC(CCC)(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(=O)C(=O)O +AssemblyReady COC(CC(C)C(C)OC)=C(C(=O)O)C(=O)O +AssemblyReady CC(C)CN(CC(=O)O)C(C)(O)C(=O)O +INVALID +AssemblyReady CCOCCNC(CN)(CCOCCC(=O)O)C(=O)O +AssemblyReady CCC(CCC(=O)O)C(=O)O +AssemblyReady CCOC(CCCCCCOC(C)CC(=O)O)(OCC(=O)O)C(C)C +AssemblyReady CC(CCC(C)C(=O)O)CC(=O)O +AssemblyReady CC1(C(=O)O)OCC1O[SH]1(C(=O)O)=NC(=O)c2cccc1c2CC=O +AssemblyReady CC1C(C(=O)O)CC1C(=O)O +AssemblyReady CC(O)(CC(C(=O)O)C(=O)O)C1COCCO1 +AssemblyReady CC(C)C(C)C(C(=O)O)C(=O)O +AssemblyReady CC(OCC(=O)O)C(=O)O +AssemblyReady Cn1cc(OCCOC(COC(=O)O)C(=O)O)nn1 +AssemblyReady CC(C(=O)O)N(C)C(=O)CCCCC(=O)O +AssemblyReady CNC(OCCOCCCC(=O)O)C(=O)O +AssemblyReady CCOC(C)OCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCN(NC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCC(C=C1CCN1)C(=O)O +AssemblyReady CC1=C(C=NN(C(=O)O)C(=O)O)CCCCO1 +AssemblyReady CC(CC(=O)O)OCC(=O)O +AssemblyReady CCCOCCCC(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCC(CCC(=O)O)CC(=O)O +INVALID +AssemblyReady CCNC(CCOC(C)CO)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(OCCCCn1ccnn1)C(=O)O +AssemblyReady CCOC(COC(C(=O)O)C(C)OCC(C)O)C(=O)O +AssemblyReady CCC(=O)NCC(C(=O)O)C(=O)O +AssemblyReady O=CCC(CC(=O)O)CC(=O)O +DISCONNECTED C.CCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(NCCNC(=O)O)NC(=O)O +AssemblyReady COCCOC(C(=O)O)C(C(=O)O)N1CCN(C)CC1 +AssemblyReady CC(C)(O)CC(C(=O)O)C(C=O)C(=O)O +AssemblyReady CCCCN(CCOCC)C(=N)CC(C(=O)O)C(=O)O +AssemblyReady CCCCC(=O)NC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady NCCOC(COCCc1cc(CN)ccc1OCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCCOCCNCCC(=O)O +AssemblyReady CC(C)C(C)(CC=O)OC(C(=O)O)C(=O)O +AssemblyReady CCNCC(C(=O)O)=C(C)C(=O)O +AssemblyReady NCCCCOC1CCC(C(=O)O)CC(CCC(CN)C(=O)O)C1=O +AssemblyReady CCCC(C(=O)O)C(C)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady COCC(N)(NC(C)(CCCCCO)C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(N)(COCCO)C(C)(C)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady COCCOCCN(C=CC=CC(=O)O)CCC(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCNC1CC(CC(=O)O)C1 +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(C)C(=O)O +DISCONNECTED C=NC.O=C(O)C(=O)C(=O)O +AssemblyReady CCN(NC(=O)O)C(=O)O +AssemblyReady CCOC(COC(CCOCCOCCOC)C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCNCCOCC#CCC(=O)NCCCCC(=O)O +AssemblyReady COCC(C(=O)O)c1cc(CC(=O)O)n[nH]1 +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCNCCC(CCCC(=O)O)C(=O)O +INVALID +AssemblyReady CCc1c(C(=O)O)n[nH]c1C(C)C(=O)O +AssemblyReady C=C(C)C(OCC(=O)O)C(=O)O +AssemblyReady CCCC(CC(CNC)C(C)C(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCCC(N)CC(=O)O)C(=O)O +DISCONNECTED C.C.CC.O.O=CO.O=CO +AssemblyReady CC(C)C(=CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C)NCCNCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCOC(=O)COCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(C=O)(CC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(O)CCCCCCNC(=O)CC(=O)O +AssemblyReady CCC(CN)=C(CCC(=O)O)COCCC(=O)O +AssemblyReady CCCCCC[SH](=O)(CC(=O)O)OCCCC(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C1(CC(=O)O)CCC1 +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady NC(N)(CCCCCCCC(=O)O)C1(CC(=O)O)COC1 +AssemblyReady NCN(C(=O)C=O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)COCC(=O)CC(=O)O +AssemblyReady CCCCC(C(=O)O)C(CC)(CC)C(=O)C(=O)O +AssemblyReady CCCCCCCC(CO)C(CC(=O)O)C(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)n1nc(C(=O)C(=O)O)cc1C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CCOCCC(CCNCCCCCCC(=O)O)C(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCC(=O)O)NCC(=O)O +AssemblyReady CC(NN1CCN=N1)OC(CCNCC(=O)O)NC(=O)O +AssemblyReady CCCCNC(=CC(=O)O)CCN=C(C)CC(=O)O +AssemblyReady NC(=CC#CC(=O)O)C(=O)O +AssemblyReady CC(N)C(CCCCO)C(C(=O)O)C(=O)O +AssemblyReady CC(=O)n1[nH]n1C(CCCC(=O)O)CC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady COC=C(C=CC=CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCNCC(C)CC(C(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp0_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp0_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..e89235ba6f455e9a2b9b104176b557de1b1f3ae4 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp0_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CC(CCCCCC(=O)O)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CC1(C(=O)O)CCOCOC1 +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O +DISCONNECTED CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CC(CC(=N)NCCCCCCC(=O)O)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CC(N)CCCC(C)C(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1 +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady O=C(O)C(C(=O)O)N1CCCCC1 +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1 +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady O=C(O)CN1CCCC1=C(C(=O)O)C1CCC1 +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCCOCCNCC(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp0_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp0_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..908a9decc2f3f0d9cfd40901276e8da5d493436b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp0_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady CCCN(CCCC(=O)O)CCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady O=C(O)C(CCCCCCO)C(=O)O +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1COCC(C(=O)O)O1 +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1 +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)CC1CCC1CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2 +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(=O)NCCC(CO)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCOCCOC(COCCOCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNCCOC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CCNCCN1CCCNCC1)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCOCC(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1 +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(=O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1 +AssemblyReady C=C(C)C(CC(=O)O)OC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp0_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp0_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..0f7052f9a729efac851537be5814ac59b6cbd549 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp0_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady O=CNCCCCC(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1 +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O +DISCONNECTED C.C.CC.CC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED COC(=CC(=O)O)OCCNCCC=O.NC(=O)O +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CCCNC(=O)CNCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +DISCONNECTED COCCNC(=O)O.O=CO.c1ccccc1 +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED CCCCC(=O)O.O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCOC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CN1CCCC1)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CC(Cc1c[nH]nn1)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(OC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +AssemblyReady O=C(O)CCCCOCCOCCC(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1 +AssemblyReady CN(C)C(CCC(=O)O)CC(=O)O +AssemblyReady CC1(C(C(=O)O)C(=O)O)CC1 +AssemblyReady CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCNCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CCOCC(=O)O.O=CO +AssemblyReady O=C(O)NCCNC(=O)O +AssemblyReady CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O +AssemblyReady C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCOCCN +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +AssemblyReady CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady CCCC(N)CCCC(CCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1 +DISCONNECTED C.C.CC.O.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +AssemblyReady CC(CC(=O)O)C(CCCNC=O)CCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +DISCONNECTED CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N +AssemblyReady O=C(O)CCCCCCCCC(=O)NCC(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO +AssemblyReady CNC(=O)N(CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCOCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CC1CCCCCCNCCCCCC1C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(C)CC(CCC(=O)O)C(=O)O +AssemblyReady CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1 +AssemblyReady CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N +AssemblyReady NC(CC#CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21 +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)N(CS)C(=O)C(=O)O +DISCONNECTED C.CN.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CN.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp2_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp2_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..624bf2b7fde8b6fb27c1d2daead836e9a9cb5d8a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp2_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CC(CCCCCC(=O)O)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CC1(C(=O)O)CCOCOC1 +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O +AssemblyReady CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CC(CC(=N)NCCCCCCC(=O)O)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CC(N)CCCC(C)C(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1 +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady O=C(O)C(C(=O)O)N1CCCCC1 +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1 +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady CC1CCCN(C(C)C(=O)O)C(O)=C1C(=O)O +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCCOCCNCC(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp2_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp2_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..908a9decc2f3f0d9cfd40901276e8da5d493436b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp2_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady CCCN(CCCC(=O)O)CCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady O=C(O)C(CCCCCCO)C(=O)O +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1COCC(C(=O)O)O1 +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1 +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)CC1CCC1CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2 +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(=O)NCCC(CO)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCOCCOC(COCCOCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNCCOC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CCNCCN1CCCNCC1)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCOCC(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1 +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(=O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1 +AssemblyReady C=C(C)C(CC(=O)O)OC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp2_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp2_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..3801eb495347d0b304da3cb84bbfe10c88544b1c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp2_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady O=CNCCCCC(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1 +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O +DISCONNECTED C.C.CC.CC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED COC(=CC(=O)O)OCCNCCC=O.NC(=O)O +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CCCNC(=O)CNCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +DISCONNECTED COCCNC(=O)O.O=CO.c1ccccc1 +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED CCCCC(=O)O.O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCOC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CN1CCCC1)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CC(Cc1c[nH]nn1)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(OC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +AssemblyReady O=C(O)CCCCOCCOCCC(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1 +AssemblyReady CN(C)C(CCC(=O)O)CC(=O)O +AssemblyReady CC1(C(C(=O)O)C(=O)O)CC1 +AssemblyReady CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCNCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CCOCC(=O)O.O=CO +AssemblyReady O=C(O)NCCNC(=O)O +AssemblyReady CCCCCC(COCCC)OC(CCOCC(=O)O)C(=O)O +AssemblyReady C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCOCCN +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +AssemblyReady CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1 +DISCONNECTED C.C.CC.O.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +AssemblyReady CC(CC(=O)O)C(CCCNC=O)CCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +DISCONNECTED CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N +AssemblyReady O=C(O)CCCCCCCCC(=O)NCC(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO +AssemblyReady CNC(=O)N(CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCOCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CC1CCCCCCNCCCCCC1C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(C)CC(CCC(=O)O)C(=O)O +AssemblyReady CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1 +AssemblyReady CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N +AssemblyReady NC(CC#CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21 +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)N(CS)C(=O)C(=O)O +DISCONNECTED C.CN.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CN.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp4_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp4_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..32a89d5a0685e63959c6c7f4d6f9b30cd8abd205 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp4_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CC(CCCCCC(=O)O)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCCC(N)C(C)(CCNC(=O)CC(=O)O)C(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CC1(C(=O)O)CCOCOC1 +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady COCCN1CCC1(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(CN1CCN(CC(C)(C)CC(=O)O)C(C)C1)OCC(=O)O +AssemblyReady CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CC(CC(=N)NCCCCCCC(=O)O)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CC(N)CCCC(C)C(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady CCOCC(CC(=CC(=O)O)C(=O)O)n1ccnn1 +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady O=C(O)C(C(=O)O)N1CCCCC1 +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCOCCOCCCCCC(C(=O)O)C1CCCCO1 +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady CC1CCCN(C(C)C(=O)O)C(O)=C1C(=O)O +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCCOCCNCC(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)(CC(=O)O)C(=O)CCCCCC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp4_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp4_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..e80373577ca82a892ee7a06624013af9948325b8 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp4_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady CCCN(CCCC(=O)O)CCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady O=C(O)C(CCCCCCO)C(=O)O +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1COCC(C(=O)O)O1 +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCCOC1(CC(=O)O)CC(C(OCCOCC)C(=O)O)O1 +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)CC1CCC1CC(=O)O +AssemblyReady CC(=O)OCCCC(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady Cc1c(C(OCCOCCOCCC(=O)O)C(=O)O)c2ccc1nn2 +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(=O)NCCC(CO)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCOCCOC(COCCOCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCCN(CCNCCCCCCCC(=O)O)CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNCCOC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CCNCCN1CCCNCC1)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCOCC(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CNCCN1CCC(CCCOC(CC(=O)O)CC(=O)O)CC1 +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCN1CCNCC1C(CCOCCOCCOCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(=O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1cc(C(=O)O)c(C(C(=O)O)=C2CCN2)n1 +AssemblyReady C=C(C)C(CC(=O)O)OC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp4_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp4_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..d4fe2171d18f8567e50fbbc4bd406eeade315d1d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_fp4_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCOCCNC(=O)CC(OCCCC(C(=O)O)C(=O)O)C(C)OC +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady O=CNCCCCC(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.CNC(=O)O.O=CO +AssemblyReady CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +AssemblyReady O=C(O)CCCCCCN(CC(=O)O)C(=O)CC1CCCCNCC1 +AssemblyReady O=C(O)C(C(=O)O)C1CCC1 +AssemblyReady CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O +DISCONNECTED C.C.CC.CC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED CCC(=CC(=O)O)OCCNCCC=O.NC(=O)O +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CCCNC(=O)CNCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +DISCONNECTED COCCNC(=O)O.O=CO.c1ccccc1 +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED CCCCC(=O)O.O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCOC(=O)O)C(=O)O +INVALID +AssemblyReady CC1OCCOCCC1NC(CC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CN1CCCC1)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CC(Cc1c[nH]nn1)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(OC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(=O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CCOCCOCCCNCCOCCCN(C(=O)O)C(C)C(=O)O +AssemblyReady O=C(O)CCC(CCC1CCCCCCCCC1)C(=O)O +AssemblyReady O=C(O)CCCCOCCOCCC(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady O=C(O)COCCOCCOCCCNCc1cnc(CC(=O)O)[nH]1 +AssemblyReady CN(C)C(CCC(=O)O)CC(=O)O +AssemblyReady CC1(C(C(=O)O)C(=O)O)CC1 +AssemblyReady CCOCCCCC(O)C(CCC(N)C(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCNCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.CC.O=C(O)CCCC(=O)O +DISCONNECTED C.CC.O=C(O)CO.O=CO +AssemblyReady O=C(O)NCCNC(=O)O +AssemblyReady CCCCOC(COCCC)OC(CCOCC(=O)O)C(=O)O +AssemblyReady C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O +AssemblyReady CCOCC(N)=C(CCCC(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +AssemblyReady CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1 +DISCONNECTED C.C.CC.O.O=CO.O=CO +AssemblyReady CCC(C(=O)O)C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +AssemblyReady CC(CC(=O)O)C(CCCNC=O)CCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +AssemblyReady COCC(OCCOCCN)=C(OCCOCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)NCC(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO +AssemblyReady CNC(=O)N(CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCOCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CC1CCCCCCNCCCCCC1C(=O)O +AssemblyReady COC(C)=C(C(=O)O)C(=O)O +AssemblyReady CC(C)CC(CCC(=O)O)C(=O)O +AssemblyReady CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1 +AssemblyReady CCC=C(C(=O)O)C(C(=O)O)c1cc(C)ccc1N +AssemblyReady NC(CC#CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21 +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)N(CS)C(=O)C(=O)O +DISCONNECTED C.CN.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CN.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa0_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa0_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..5635c15ca0f4e6a06c67b38f8df39ec01f140f95 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa0_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.CO.CO.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.C.O=CC(=O)O.O=CO +AssemblyReady O=C(O)CC=C1CCCCCCC(C(=O)CC(=O)O)=NN1 +AssemblyReady CCC(CCCC(=O)O)C(C)C(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady NCCOCCC(CC(=O)O)OCCCC(=O)O +AssemblyReady O=C(O)CNCC1COCCOCCN1CCOCC(=O)O +DISCONNECTED C#CC(=O)O.CC(=O)O.CCCN.O +AssemblyReady CCC(CCNCC(=O)O)CC(=O)O +AssemblyReady CC(C=O)C1CCCCN2CC(C)(C(=O)O)C12CC(=O)O +AssemblyReady O=CCCCN1CCN(C(=O)CCC(C(=O)O)C(=O)O)CC1 +INVALID +AssemblyReady CCOC(CO)C(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(N)(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED C.O.O=CC(=O)O.O=CO +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady COCCOC(N)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)C(C(=O)O)C1CCCCCCC1 +DISCONNECTED C.C=C(CC(=O)O)C(=O)O +AssemblyReady CC(=O)NC(C(=O)O)C(CC=O)C(=O)O +DISCONNECTED CC(=O)O.F.O=C(O)CF +AssemblyReady O=C(O)CCCCC1CCCC1C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)NCCC(C)C(=O)O)C(=O)O +AssemblyReady CN1CCC(C#CCC(=O)O)(C(=O)O)CC1 +DISCONNECTED C.O=C(O)O.O=CC=CC=CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CC1(CC(=O)O)CCN2CCCC2C(OCC(=O)O)CCNC1 +AssemblyReady O=C(O)C1CCOCCOCCCCCOCCOC(C(=O)O)N1 +DISCONNECTED CCC(=O)O.CCCCOCCOCCO.O=C(O)NO +AssemblyReady CC(O)OCC(N)(CC(=O)O)C(=O)O +DISCONNECTED CCCCCC.O=C(O)CC(=O)O +AssemblyReady N=NNN(C=CCN)CCC(CC(=O)O)C(=O)O +AssemblyReady NC(CCF)(C(=O)O)C(O)(CO)C(=O)O +AssemblyReady CC(=CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O=C(O)O.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady CC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CCCCCC(C)(C(=O)O)C(CC)C(=O)O +INVALID +AssemblyReady CCCC(C=O)SC(CC(=O)O)C(=O)O +AssemblyReady CCOCCOCC(OCC(=O)O)C(CC)C(=O)O +DISCONNECTED C.CO.O=C(O)O.O=CO +INVALID +INVALID +AssemblyReady CC(N)C1CCCCCC1C(=CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +AssemblyReady COCCC(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C1(C(=O)O)CCCCC(N)C1 +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=CC(OCC)C(OCCC(=O)O)C(=O)O +AssemblyReady CCCC(CCC(C)C(=O)O)C(=O)O +AssemblyReady C=C(C)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOC(C(=O)O)c1ccc(OCC(=O)O)cc1OCCOCCO +AssemblyReady CCOCCOC(C)C(CC(O)CCCC(=O)O)C(=O)O +AssemblyReady CCOCC(=CC(=CC(=O)O)C(=O)O)n1ccnn1 +AssemblyReady O=C(O)CCOCCCCOCC(=O)O +AssemblyReady O=CCCCC(NC(=O)CC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady O=CCC(C(=O)O)C(CO)OCC(=O)O +AssemblyReady CC(=CC(=O)O)CCC(=O)O +AssemblyReady CNCC(C=O)C(CCC(=O)O)NCCC(=O)O +DISCONNECTED C.CC(=O)O.COC(=O)O.O +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCCC(=O)O.CN.O=CO +DISCONNECTED CC.O=C(O)CCc1ccc(C(=O)O)cc1 +AssemblyReady O=C(O)C=Cc1cccc(C(=O)O)c1NCO +AssemblyReady CCN1CCCCC(CCOCC(=O)O)(C(=O)O)CC1 +AssemblyReady NCCCCCC1CC(C(=O)O)C2CCCC(OC(N)=C2C(=O)O)O1 +AssemblyReady CC1C(CNCC(=O)C(=O)O)C1C(=O)O +AssemblyReady NC(=O)C(CCCCOCCCCO)n1cc(C(=O)O)c(C(=O)O)n1 +AssemblyReady O=C(O)CC(NC(=O)CN1CCNCC1)C(=O)O +DISCONNECTED C=CC.CC(=O)O.N.O=CO +DISCONNECTED COCNC(=O)O.O=CO +AssemblyReady CCC(C(=O)O)C(CCCNCC=O)CC(=O)O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCN(CCOCCOCC(=O)O)c1ccccc1 +AssemblyReady C#CCC1(C2COCC(C(=O)O)O2)CCN(C)CC1C(=O)O +AssemblyReady CCc1ccc(C(C(=O)O)C(=O)O)c(C)n1 +DISCONNECTED C.CCN.O=CO.O=CO +AssemblyReady CCN(C(=O)C(=O)O)C(N)=C(C(=O)O)C(C)N +AssemblyReady O=C(O)CC1(C(=O)O)CNCCO1 +AssemblyReady O=C(O)CC1CCN(C(C(=O)O)C2COCCO2)CC1O +AssemblyReady O=C(O)CCCOCCOCCOCC(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady O=CCC(CC1C#C1)C1(C(=O)O)C#CCCC1CC(=O)O +AssemblyReady CCC(N)(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa0_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa0_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..34b1519457119af0f578fb9dd5d15a7744795931 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa0_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCOC(COCCC(=O)O)C(CCOCCOC)C(=O)O +AssemblyReady O=C(O)CC(CC(=O)O)C1COCCCO1 +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +AssemblyReady CCOCOOCCOC(CCO)C(C(=O)O)C(=O)O +AssemblyReady CNCC(C(C)O)C(CCCCCC(C)C(=O)O)CC(=O)O +DISCONNECTED C=O.CC(NC(=O)C(=O)O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCNCCCC(C)(C(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)OCC(=O)O +AssemblyReady CC=C(N)CCCN(C(=O)O)C(=O)O +AssemblyReady CCOCC(C(=O)O)C(C(C)OCC)C1(C(=O)O)COC(CC)C1 +AssemblyReady CC(=CC(C)C(C(=O)O)C(=O)O)NCCOCCO +AssemblyReady O=C(O)C1CCC(C(CO)C(=O)O)C1O +AssemblyReady CC(C(=O)O)C(O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCN1CCC(CC(=O)O)OCCC2CC1CC=C2C(=O)O +AssemblyReady CCCCCC(OC(C=O)C(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CN.O=CO +AssemblyReady CC(C)(CCCC(=O)O)C(=O)O +AssemblyReady COC(C)C(CO)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)C(COC1COOCCOCCN1)C(=O)O +AssemblyReady C=C(C=CC1=C2N3CC2(CCCOC(CC(=O)O)OC1)C3=O)C(=O)O +INVALID +AssemblyReady CC1CNC(=CC(=O)O)COCCN(C(C)C(=O)O)CCO1 +DISCONNECTED CCNCC(=O)O.CCOOCC=O.O=CO +AssemblyReady CCCCCCC(COCC(=O)O)(OCC)OCC(=O)O +AssemblyReady O=C(O)CCCCCCC(CC(=O)NCCC(=O)O)C1CCCCC1 +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady O=C(O)CCOC(OCCC1COCCOCCO1)C(=O)O +AssemblyReady CCOCC(CCOC(=O)O)C(=O)O +AssemblyReady CCCOCCOC(C(=O)O)=C(OCC(=O)O)c1cccc(CC)c1 +AssemblyReady CCCCCC(C(=O)O)C(=O)O +AssemblyReady COCCNC(O)(COCOC(=O)O)C(=O)O +AssemblyReady CC(=O)NCCC(C=O)C(C(=O)O)C(=O)O +DISCONNECTED CCC(=O)O.CCCC=O.O=CO +AssemblyReady CC(C)C(C(=O)O)C(C)C(=O)O +AssemblyReady CC(OCCNC(=O)C(=O)O)C(=O)O +AssemblyReady CCCC(OCCOCC(=O)O)C(COC)C(=O)O +AssemblyReady O=C(O)C(O)=C(O)C(=O)O +DISCONNECTED C.C.CC.O=CO.O=CO +AssemblyReady CCCN1CCN(CC)CC1C(CCCC(=O)O)CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)=C(C)N +AssemblyReady COOCCC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CCNC1)C(=O)O +AssemblyReady NC(=CC(=O)O)CC(=O)O +AssemblyReady CC(CCC(=O)O)OCCOCCCCC(=O)O +DISCONNECTED C.CC.O=C(O)CC(=O)O +AssemblyReady CC(CC(=O)O)C(C)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(OCC(=O)O)C(=O)O +AssemblyReady CC(O)C(CC(=O)O)C(=O)O +AssemblyReady CCCCN(CCNC)CCOC(C(=O)O)C(=O)O +AssemblyReady CC12CC1NCCOCCOC(C(=O)O)C(OCCCCC(=O)O)N2 +AssemblyReady CCC1OCC(C)(C)C1(CC(=O)O)C(=O)O +AssemblyReady CN(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.NCCNC(=O)O.O=CO +AssemblyReady CCOCOC1(C)C(CCC(=O)O)CC1C(=O)O +AssemblyReady O=C(O)CC(C(=O)O)C1CN1 +DISCONNECTED CCCC.O=CO.O=CO +AssemblyReady CCC1CCC(C(C(=O)O)C2OCCCCCC2C(=O)O)CO1 +AssemblyReady O=C(O)CCCCC(C(=O)O)C1CCC1 +AssemblyReady NCC(OCOC(=O)C(N)C(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)OC(N)C(=O)O +INVALID +AssemblyReady O=C(O)CC1CNCCC1C(=O)O +DISCONNECTED CCC.CCOCCOCCOCCNC(=O)O.O=CO +AssemblyReady O=C(O)COCCCCC1CCCOCCN1C(=O)COCC(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(COCC(=O)O)C1CCOCCC1N1CCNCC1 +AssemblyReady CCC(CCCCC(=O)O)C(CC)CCCNC(=O)C(=O)O +AssemblyReady CCOCCC(COC)(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=CNC(=O)O +AssemblyReady O=C(O)COCC=NC(=O)CCCC(CO)C(O)C(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED CC=O.CN.COC(=O)O.O=CC(=O)O +AssemblyReady CCOC(CNCC(=O)O)C(C=O)C(=O)O +INVALID +AssemblyReady O=C1COCC(C(C(=O)O)C(=O)O)OCCN1 +AssemblyReady CCC1OC1CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady CC1=CC(CCC(=O)O)(C(C)OC(C)C(=O)O)N=C1 +DISCONNECTED C=O.CO.O=C(O)CNCC(=O)O +DISCONNECTED CC.CCC(C(=O)O)C(=O)O +AssemblyReady CN1CCNCCC(=C(CCC(=O)O)C(=O)O)C1 +AssemblyReady C=C(C)CC(CC(=O)C(=O)O)C(=O)O +AssemblyReady COC(C(=O)O)C1(COCCCC(=O)O)OCCO1 +INVALID +AssemblyReady CCC(C)NC(C)CC(=O)C(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC1CCC(CC(=O)O)C(C(=O)O)C1 +AssemblyReady CCC(=O)N1CCC(C(CO)(CC(=O)O)CC(=O)O)CC1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa0_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa0_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..45a95593a10282202435c1f0aa2cfe698e65ac85 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa0_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady O=C1COCCOCCOCCCCCCC(C(C(=O)O)C(=O)O)N1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCC(C)(C)CCCC(C)=C(C(=O)O)C(=O)O +AssemblyReady O=CCC(CNCC(=O)O)OCC(=O)O +INVALID +AssemblyReady O=C(O)C1CCCOCCOCC(C(=O)O)OCCC1 +AssemblyReady COC(C)(CC(=O)O)C(=O)O +DISCONNECTED C1COCCO1.CCOCCN.O=C(O)NCNOCCO.O=CO +AssemblyReady CC(CC(CN)CC(=O)O)C(=O)O +AssemblyReady NCCOCCNCC(CCC(=O)O)OCCOCCOCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCNC(=O)COCC(OCC(=O)O)C(=O)O +DISCONNECTED C.CCCC(=O)O.O=C(O)CO +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCC(CCNC(=O)O)c1ccc(O)c(C(=O)O)c1 +AssemblyReady C=C(CNCCC(=O)O)C(C)=C(O)C(=O)O +AssemblyReady O=CCCCCCC(C=NC(=O)O)C(=O)O +AssemblyReady NCCCCCNCCC(CC(=O)O)CC(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(C(=O)O)(C(=O)O)c1c(N)cccc1C=O +DISCONNECTED CC.CCC.O=CO.O=CO +AssemblyReady NCCCCCC(O)(CCCC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(C(=O)O)C1CCCCC1 +INVALID +AssemblyReady CCCCC(C(=O)O)C1(C(=O)O)CC(C)CCN1 +AssemblyReady CC1CNCCN(CCC(=O)O)CCC1C(=O)O +AssemblyReady CCCOCCC(O)C1OCC(C(=O)O)OC1C(=O)O +AssemblyReady CCN(C=O)CC(C(=O)O)C(=O)O +AssemblyReady O=CCC(CC(=O)O)CC(=O)O +DISCONNECTED CCCN(C)N=NC.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(OC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCC(CN)(CCCC(=O)O)OCCCCCC(=O)O +AssemblyReady CCOC(C(=O)O)C(CCOC)C(=O)O +AssemblyReady O=C(O)C(O)CCCCCCCCCCC(O)C(=O)O +AssemblyReady CCCCCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CCOC(C)CC(COCc1cncc(C(=O)O)c1)OCCC(=O)O +AssemblyReady C#CCC1CC(C=CC#CCNC(=O)O)CN(C(=O)O)C1 +AssemblyReady COC(CCC(=O)O)C(C)OCCC(=O)O +AssemblyReady O=C(O)C1=C(C(=O)O)CCOCC1 +AssemblyReady Nc1ccc2cc1CCC2CCCC(CCNCCC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)CCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCOCCOCCNCC(=O)O +AssemblyReady CC1CC(C(CC(C)C(=O)O)C(=O)O)OCCO1 +AssemblyReady NCOC(C(=O)O)C(=O)O +AssemblyReady CCCC(C=C(N)COCCOCCC(=O)O)C(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +DISCONNECTED CC.CC=O.O=C(O)CCNCCC(=O)O +AssemblyReady CC(C(=O)O)N(C)CC(=O)O +DISCONNECTED C.C.CCC(=O)O.CCC(=O)O +DISCONNECTED C.CC.O=CC(=O)O.O=CO +DISCONNECTED CCN.N.O=CO.O=CO +AssemblyReady CCCCOC(O)(C(=O)O)C(NC(=O)c1ccccc1)C(=O)O +AssemblyReady COC(C)C(COc1ccc(C(=O)O)c(C(C)OCCO)c1)C(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(C)C(CC)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)CCOCC(OCCO)C(=O)O +AssemblyReady NC(CCOC(=O)O)CN1CC(CCC=O)OC(C(=O)O)C1 +AssemblyReady CC(CNCCCC(=O)C(=O)O)C(=O)O +DISCONNECTED C.O=CC(CCC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)N1CCN(CCCC(=O)O)CC1 +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(O)Cc1c(C)ccn1CC(=O)O +DISCONNECTED CC.CC(=O)O.CCC(=O)O +DISCONNECTED C.CC(=O)O.CCCC(=O)O +AssemblyReady COC(CC(=O)O)C(=O)O +AssemblyReady NCCC(CC(C(=O)O)C(=O)O)NCCO +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(NC(CC(CC=O)CCN)C(=O)O)C(=O)O +DISCONNECTED CC(NCC(=O)O)C(=O)O.O +AssemblyReady CCOCCOCCOC(N)COC(CC(O)C(=O)O)C(=O)O +AssemblyReady O=CCC(CCCNC(=O)CCC(=O)O)C(=O)O +AssemblyReady O=C(O)C=CC(CCC1CCCCNC1=O)C(=O)O +AssemblyReady CC(=O)C(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(=O)CCCC(=O)O +DISCONNECTED C#CC.O=C(O)CC(=O)O +AssemblyReady O=C(O)CCC12CCN(CCO)CC1N(CC(=O)O)CC2 +AssemblyReady COC(C)C(CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)CNCC(=O)CC(=O)O +AssemblyReady COCC(C)N(CCCCC(=O)O)C(=O)C(=O)O +AssemblyReady CC(CCC(=O)O)OCCOCCOCC(=O)O +AssemblyReady NCC(NCC(=O)O)C(=O)O +AssemblyReady NCCCC(O)=C(CCC(=O)O)CC(=O)O +AssemblyReady CC(CCC(=O)O)(C(=O)O)C1CCC1 +AssemblyReady CNCOCCOCCOCCNC(CC(=O)O)C(=O)O +AssemblyReady CCCOC(C(=O)O)C(=O)O +AssemblyReady CC1OCC(C(=O)O)N1CC(=O)O +DISCONNECTED CCCCNCCOCC.NCCCNC(=O)O.O=CO +AssemblyReady CCNC(CCCN1CCC1=CC(=O)O)CC(=O)O +AssemblyReady O=C(O)C#COC(O)C(=O)O +AssemblyReady CCC(CCCNC(=O)O)C(C)CC(=O)O +AssemblyReady CNC(C)OC(CC(=O)O)(Cn1[nH][nH]1)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(CS)C(=O)C(=O)O +DISCONNECTED CC.CC(CC(=O)O)C(=O)O +AssemblyReady COCCOCCC(C(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa2_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa2_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..19b07491d5a9dd081e3013c1c00c4abc49c38225 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa2_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.CONC(=O)O.O.O=CO +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCCC(OCC(CCN)NC(=O)CCC(=O)O)C(=O)O +AssemblyReady CCC(CC(C)(C)CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(CO)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(CC(=O)O)C1CCCCCCCC1 +AssemblyReady CCOC(C)CC1CN(C(=O)O)C(C(C)=CC(=O)O)CN1C +AssemblyReady CN(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CC(C)(CCCCCC(=O)O)C(=O)O +AssemblyReady NCCC(=O)C(CCCCCCCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC)N1CCC(CC)(CCC(C(=O)O)C(=O)O)CC1 +INVALID +AssemblyReady CCC(CC(=O)O)(C(=O)O)C(C)OC +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CCCCC(=O)NOC(=O)O.O=CO +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +DISCONNECTED C.COC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCCC(N)CCC(C(=O)O)C(=O)O +AssemblyReady CCCCCCC(C)=C(C(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +AssemblyReady CC(=O)NC(=O)C(C)(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC1(CCNC(=O)O)CCN(C(=O)O)C1 +DISCONNECTED C.CC(=O)O.CO.O=CO +AssemblyReady O=C(O)CCC(C(=O)O)C1CCCCCC1 +AssemblyReady C#CC(CCCCC(=O)O)CCCC(=O)O +AssemblyReady CC(CC(=CC(=O)O)C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O +AssemblyReady CCCN(CC(=O)O)C1(CCCCOCCNCC(=O)O)CCC1 +AssemblyReady CCNCN(CCC(=O)O)C(=O)CC(OCCN)C(=O)O +DISCONNECTED CC.N.O=C(O)CCCCCC(=O)O +AssemblyReady CCCCC(CC)(C(=O)O)C(=O)O +AssemblyReady CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O +DISCONNECTED CC.N.O=C(O)CCCCCCC(=O)O +DISCONNECTED C.C=CC(=O)O.CCC(=O)O +DISCONNECTED COCO.O=CO.O=CO +DISCONNECTED C#N.O=C(O)C=CC(=O)O +AssemblyReady COCCCC(CC(=O)O)=C(C)OCC(=O)O +AssemblyReady CCC(C(=O)O)=C(CCC(=O)O)CC(C)=O +INVALID +AssemblyReady CC(CCCC=O)C(CC(=O)O)C(=O)O +AssemblyReady CN(CCCC1(C)CCC(C(=O)O)CC1)CC(=O)O +DISCONNECTED C.CNOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCC(C(=O)O)=C(CCCOC)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +AssemblyReady CCOCC(=CC(=O)O)COCOC(=O)O +AssemblyReady CCC(C(=O)O)c1ccc(NC)c(C(=O)O)c1 +INVALID +DISCONNECTED CC(N)=O.O=C(O)CC(=O)O +AssemblyReady COC(C=CCCC(=O)O)COCC(=O)O +AssemblyReady CCCCCC(CCC(=O)O)C(=O)O +AssemblyReady CN1C(CCC(=O)O)=C1C(=O)O +AssemblyReady CC(C)(OCCOCCOC(=CO)COCCOCC(=O)O)C(=O)O +AssemblyReady CCCCCCCCCCC(CCCCC(=O)O)C(=O)O +AssemblyReady CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1 +AssemblyReady CCCCCCC(OC)(C(=O)O)C(=O)O +AssemblyReady CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O +DISCONNECTED C.C.CNC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCC(=O)O.CCCCCO +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CCN(C)C(CC(=O)O)C(CCC=O)CC(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCCCCNC(C(=O)O)C(=O)O +DISCONNECTED CCC.CCN.O=CO.O=CO +AssemblyReady CCCCN(C(C)=O)C(CC(=O)O)C(=O)O +AssemblyReady C=C(OC(=O)O)C(=CC(N)=O)C(C)OC(=O)O +AssemblyReady COC(CCCCCCCN)=C(CCC(=O)O)C(=O)O +AssemblyReady CCOCCOC(CCCCC(=O)O)C(CC(=O)O)OCCOCC +AssemblyReady NC(CCCCCC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCCCC1CCCCN1C(=O)CC(=O)O +AssemblyReady CCNCCOC(C(=O)O)C(NC(C)=O)C(=O)O +DISCONNECTED C.C=C(C)N.O=CO.O=CO +DISCONNECTED CNC(=O)O.CO.O=CO +AssemblyReady CCCC(NC(=O)CCN)C(CC(=O)O)C(=O)O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1 +AssemblyReady CC#CCC(CCC)OCC(OC)=C(OCC(=O)O)C(=O)O +AssemblyReady CC(CCC1CCNCC1)(C(=O)O)C(=O)O +DISCONNECTED C.CCNC(=O)O.O=CO +AssemblyReady CCOC(=CC(=O)O)CCCOCCC(=O)O +DISCONNECTED CC(=O)O.O=C(O)CNCCCO +AssemblyReady CCC(N)CCCCN(CCCCC(=O)O)C(C)C(=O)O +AssemblyReady COCCC(C(=O)O)N(CCOC)CC(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +DISCONNECTED CC.CC(C)C(=O)O.CCCCCCCCCCC(=O)O +AssemblyReady CC(CCC(=O)O)C(CCN)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa2_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa2_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..64960e78b6a3949250ab8dac902e7c3a25c792a9 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa2_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(CC(=O)O)C(O)=C(C)N1CCCC(C)(C(=O)O)CC1 +AssemblyReady CCC(C)C(CCCCC(=O)O)CC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED C1COCCO1.O=C(O)NOCCCCCO.O=CO +AssemblyReady O=C(O)CC1=C(C(COCCOCCO)C(=O)O)CCCC1 +DISCONNECTED CCCC.O=C(O)C(=O)O.O=CO +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(C)OCCN(C(=O)O)C(=O)O +AssemblyReady CCC(=O)N(CCCCN1CCC(C(=O)O)CC1)CCCC(=O)O +AssemblyReady CCCCCCCCCCCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CCN(C(CO)C(=O)O)CC1 +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CC=C(OCC(C)(CC(=O)O)OCCN(CCO)CCOC)C(=O)O +AssemblyReady CCC(C)C(CC(=O)O)C(=O)NCC(=O)O +DISCONNECTED CC.CN.O=CO.O=CO +AssemblyReady O=C(O)CCCCCCC(=O)O +AssemblyReady CCOCCC(C)C(C(=O)O)C(=O)O +AssemblyReady NCCOCCOOCCCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(CCC(=O)O)N1CCCCCCCCCCC1=O +DISCONNECTED CC.CNCN=O.O=CO.O=CO +DISCONNECTED CCCCCCNC(C)=O.O=CC=NC=CC(=O)O.O=CO +DISCONNECTED CC=O.COCCCCCCC(=O)O.O=CO +AssemblyReady CCOC(CCOCC(OC)C(=O)O)C(CC(=O)O)OC +AssemblyReady CCCCCC(=O)OCC(COCCCCCC(=O)O)NCC(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCOCCCCCCOCCC(CC(=O)O)OCC(=O)O +AssemblyReady CCOCC(CCOC(=O)O)C(=O)O +AssemblyReady CCc1ccc(OCCCCCC(=O)O)c(OCCOCC(=O)O)c1 +AssemblyReady CCCCCC(C(=O)O)C(=O)O +DISCONNECTED CNO.COCCO.O=C(O)CCO.O=CO +AssemblyReady CCC(C)(C)OCCCC(C(=O)O)C(=O)O +DISCONNECTED CCCNCC.O.O=CO.O=CO +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CC(=O)C(=O)O)OO +AssemblyReady CCNCC(CC(=O)O)CC(CCCCO)C(=O)O +AssemblyReady O=C(O)C(O)=C(O)C(=O)O +DISCONNECTED CC.CC.O=CO.O=CO +AssemblyReady CCC(CC)C(CNCCNCCCCC(=O)O)CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady Cc1cc(CC(=O)O)nn1C(=O)C(=O)O +AssemblyReady CCOCCOC(CC(=O)O)C(=O)O +AssemblyReady CCCN(C(=O)O)C(CCCCNC)OC(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O +AssemblyReady CCCC(CCCCCCCCC(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCN1CCC(C(=O)O)CC1 +AssemblyReady O=C(O)CCCCCC(=O)O +AssemblyReady CC(C)(CCC(=CC=O)C(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)C(=O)O +AssemblyReady NCCCCCCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(COCCOCCN)COCCOCCCC(=O)O +AssemblyReady CCCN(CC)C(C)C(CC(=O)O)C(=O)O +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.NCCNC(=O)O.O=CO +AssemblyReady COCCOCC(=CCCC(=O)O)CCC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CO.O=CO.O=CO +AssemblyReady CCOCCOCC(C)CC(C)C(C)C(OCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(C(=O)O)C1CCC1 +AssemblyReady CCNCC(CNC(=O)CC(=O)O)C(=O)O +AssemblyReady O=C(O)Cn1cc(C(=O)O)cc1C(=O)O +INVALID +AssemblyReady O=C(O)CCCNCCCC(=O)O +AssemblyReady CCOC(C)(C)OCCN(CC(=O)O)C(C)=CCC(=O)O +AssemblyReady CCOC(CCCCCCCCCCC(N)=C=C(O)C(=O)O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCOC(C)=C(CCN1CCC(N(CC)CCC(=O)O)CC1)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady COCCC(CCO)C(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +DISCONNECTED C.O=CNC(=O)O.O=CO +AssemblyReady O=C(O)C=C(COCCOCCO)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=C(O)O.O=CC(=O)O +AssemblyReady CCC(OCCN)=C(CCC(=O)O)C(=O)O +DISCONNECTED CCNCNCCOC(=O)O.O=CO +AssemblyReady COCCOCCOCCC(C(=O)O)C(=O)O +AssemblyReady CCCC(=O)NC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady C=C(C)C(COCC)=C(CCCCC(=O)O)C(=O)O +AssemblyReady NCCC(CC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)=C(N)CCCC(=O)O +AssemblyReady C=CC(NC(=O)C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(C(=O)O)C(COC(CO)CCC(=O)O)OC +INVALID +AssemblyReady COCCCCCOCCC(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCOC(CCNC(=O)C(=O)NCC(=O)O)CCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa2_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa2_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..af191a7bab7e579d0f15efbd6e21306c0bde6658 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa2_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCCCC(CCCCC(C(=O)O)C(=O)O)CCOCCNC(C)=O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCC(=CCOC(C)C)C=C(C(=O)O)C(=O)O +AssemblyReady NC(=O)CCC(CCC(=O)O)CC(=O)O +INVALID +DISCONNECTED CCC(=O)O.CCOCCOCCC(=O)O.O=CCO +AssemblyReady CN(CCCC(=O)O)C(=O)O +AssemblyReady CCN(C(C)=O)C(COCCC(=O)O)OCCOCCOCC(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CCN(CC(=O)O)C(=O)CCCC(C)CCCN(C)CCCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady NCCC(=O)N(CCNC(=O)O)CCC(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.CCF +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED C.C=O.COC(CCCCNC(=O)O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.CCCCCC.O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CC(=O)NCCCC(C)C(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady O=C(O)NC(CONc1ccccc1)C(=O)O +AssemblyReady CCC(C(=O)O)C(O)=C(C)CCCCC(=O)O +DISCONNECTED CC.CC.O.O=CO.O=CO +AssemblyReady NCCCCCC(CCC(=O)O)NCC(=O)O +AssemblyReady CC(CCN)N(CCCNC(=O)O)C(=O)O +INVALID +DISCONNECTED C1CCC1.CCN.CCO.O=C(O)CCC(=O)O +AssemblyReady Cc1cn(CCC(C)C(CC(=O)O)C(=O)O)nn1 +AssemblyReady CCCOCCOC(CO)=C(OCCC(=O)O)C(=O)O +AssemblyReady CCC(=O)NCC(C(=O)O)C(=O)O +AssemblyReady CC(=O)N(CC(=O)O)CC(=O)O +DISCONNECTED CCCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)=C(C(=O)O)C1CCN(C)CC1 +AssemblyReady CCCCC(C(=O)O)C(N)CCC(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCO)C(O)CC(=O)O +AssemblyReady CC(=O)NCC(C)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady COCCC(CNC(=O)O)C1=C2COc3cc(cc(C(=O)O)c3)CN21 +AssemblyReady CCCCCCC1(CCC(CCC(=O)O)C(=O)O)CCC1 +DISCONNECTED CO.COCCO.O=C(O)CCCC(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +DISCONNECTED CCC(=O)O.CCOCCOCCNC=C(N)CC.N.O=C(O)CS +AssemblyReady CN(C)C(CCC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(CCCCCCCCCO)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC1(CC(=O)O)CC1 +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady CCCC(N)=C(CCCC(=O)O)N(CCC)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.CCC(=O)O.CCCC(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady O=C(O)NCCNC(=O)O +AssemblyReady O=C(O)COC=CC=CC=COCCOCCCC(O)C(=O)O +AssemblyReady CCOCCOCCCCCCOCCCCC(=CC(=O)O)C(=O)O +AssemblyReady COCCOC(CCCCC(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(CCN)CC(CCC(=O)O)C(=O)O +AssemblyReady O=CCCCCCC(CCCCCCCC(=O)O)OC(=O)O +AssemblyReady CN(CCCCCC(=O)O)CCC(=O)O +DISCONNECTED CC(=O)O.O=CCCCC(=O)O +AssemblyReady NC1CCCCCN(CC(CCC(=O)O)C(=O)O)C1 +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NCCCCCCC1CNCCN1C(=O)O +DISCONNECTED C.C.CCC.O=CO.O=CO +AssemblyReady CC(CCCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(=O)NC(CCN)CC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +AssemblyReady CC(CC(=O)O)C(CCCNC=O)CCC(=O)O +DISCONNECTED CCC(=O)O.O=C(O)CCO +DISCONNECTED CCOCC(=O)O.COCCOCCOCCN.O=C(O)CO +AssemblyReady CC(=O)NCCCCC(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)=C(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(O)(CO)CC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCCCOCCN.NCC(=O)O.O=C(O)CO +DISCONNECTED C=O.CN.O=C(O)CNC(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CC(C)(CCCNC(=O)C(=O)O)CCCC(=O)O +AssemblyReady CCCCC(=O)CCCC(CC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C)C(CC(=O)O)OCCCC(=O)O +AssemblyReady CCCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCN(CC(=O)O)C(CCCCCOC)C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CCCCC(CC(=O)O)CC(=O)O +AssemblyReady CCCOCCCc1cn(CC(NC(=O)O)C(=O)O)nn1 +AssemblyReady NCc1nc2cc(C(=O)O)c(C(=O)O)cc3cn1c2-3 +AssemblyReady CC(CC#CC(=O)O)C(=O)O +DISCONNECTED C.CCSCNC(=O)CC.O=CO.O=CO +AssemblyReady CC(CNN1CNC2(C(=O)O)CC12)NC(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)N(CS)C(=O)C(=O)O +DISCONNECTED C.N.N.O=C(O)CCC(=O)O +DISCONNECTED C.CCCO.CCN.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa4_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa4_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..89467c6ca46d77c1869c5632997eb0a6cd7eef72 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa4_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C=O.CONC(=O)O.O=CO +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCCN(CCCCCNC(=O)CCC(=O)O)CC(=O)O +AssemblyReady CCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED CCC(=O)O.CCC(=O)O.O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCC(CCCC)N(CC(=O)O)CC(=O)O +AssemblyReady CC(CCCNC(=O)O)OCCN1CCC(CC(=O)O)CC1 +AssemblyReady CN(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CC(C)(CCCCCC(=O)O)C(=O)O +DISCONNECTED C=O.CC(C)C(=O)O.CCCCCCCCCCC(=O)O +AssemblyReady O=C(O)C(CCCCCCCCCCCCCCO)C(=O)O +INVALID +AssemblyReady COCCC(CCCC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CCCCC(=O)NOC(=O)O.O=CO +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +DISCONNECTED C.COC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.O=C(O)CNCC(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCCCC(CN)=C(C(=O)O)C(=O)O +AssemblyReady CCCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady O=C(O)CCCNC(=O)C(=O)CC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(CCNC(=O)O)CCNC(=O)O +DISCONNECTED C.CC.CC(=O)O.O=CO +DISCONNECTED CCCC(=O)O.CCCO.O=C(O)C(=O)O +AssemblyReady C#CCCC(CCCC(=O)O)CCC(=O)O +AssemblyReady CC(CC(=CC(=O)O)C(=O)O)C(=O)O +AssemblyReady NC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O +AssemblyReady CCCCCCCCCCCCOC(CCC(=O)O)=NCC(=O)O +AssemblyReady CN(Cc1o[nH]c1C(=O)O)C(=O)CC(OCCN)C(=O)O +AssemblyReady NCC(CCCCC(=O)O)CC(=O)O +AssemblyReady CCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O +DISCONNECTED CC.N.O=C(O)CCCCCCC(=O)O +DISCONNECTED C.CCC(=O)O.CCC(=O)O +DISCONNECTED C.O=CO.O=CO.OCO +DISCONNECTED N#N.O=C(O)CCC(=O)O +AssemblyReady CC(CCCCCCCCC(=O)O)CC(=O)O +AssemblyReady CCC(C(=O)O)=C(CCCC(C)=O)C(=O)O +INVALID +DISCONNECTED C=CC=O.CCC.O=C(O)CCC(=O)O +AssemblyReady Cc1oc(CC2(C(=O)O)CCCC2)cc1CC(=O)O +DISCONNECTED C.C.NOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCC(C(=O)O)=C(CCCCC)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +AssemblyReady CCOCCC(OC)C(OC(=O)O)C(=O)O +AssemblyReady CCC(CC)(C(=O)O)N(CCCN)CC(=O)O +INVALID +DISCONNECTED CC(C)=O.O=C(O)CC(=O)O +AssemblyReady COCCOC(C=CCCC(=O)O)C(=O)O +AssemblyReady CC(CCCCC(C)C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)=C(C)C(=O)O +AssemblyReady O=C(O)CCCCCCOCCCCCCCOC1(C(=O)O)CCC1 +AssemblyReady CCOC(CC(=O)O)=C(CCCCOCCOC)C(=O)O +AssemblyReady O=CCCCCn1cc(C(CC(=O)O)C(=O)O)nn1 +AssemblyReady COCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O +DISCONNECTED C.C.CNC(=O)O.O=CO +AssemblyReady CCCCC(CCCCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CCCN(CCC(=O)O)C(=O)CCCCC(=O)O +DISCONNECTED CC(COC(=O)O)C(=O)O.O +AssemblyReady NCCCCCC(C(=O)O)C(=O)O +DISCONNECTED CCN.CCNC(=O)O.O=CO +AssemblyReady O=C(O)CCCC(=CC1CCCC1)C(=O)O +DISCONNECTED Cn1cc(C(N)=O)nn1.O=C(O)O.O=C(O)O +DISCONNECTED C1CO1.CCCCCCC.CN.O=C(O)CCC(=O)O +AssemblyReady CCCC(CCC(=O)O)(CC(=O)O)OCCCCOCCOCCO +AssemblyReady O=C(O)CCCCCCNC(=O)C(=O)O +AssemblyReady NCCCCCCCN(CCCCCCC(=O)O)C(=O)CCC(=O)O +AssemblyReady O=C(O)CNC(=O)CCCNCCOCC(=O)O +DISCONNECTED C.C=CC.N.O=CO.O=CO +DISCONNECTED CNC(=O)O.CO.O=CO +AssemblyReady CCNC(=O)CCCCC(CCC(=O)O)C(=O)O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1 +AssemblyReady CCCCCCCCOCC(CC)=C(OCC(=O)O)C(=O)O +AssemblyReady CCCN(CCC(C(=O)O)C(=O)O)C(C)C +DISCONNECTED C.CCNC(=O)O.O=CO +AssemblyReady CCn1cnc(NC(=O)CC(=O)O)c1C(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.NCCO +AssemblyReady CCCCN(CCCCCCCCCC(=O)O)CC(=O)O +AssemblyReady COCCCCCN(CC(=O)O)C(C)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCCCCC(=O)O)CC(C)C(=O)O +AssemblyReady NCCC(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa4_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa4_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..ebad81e45617a40b481c808ae468f5edd36c62e9 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa4_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCN(CCC(C)(C)C(=O)O)C(C)=C(C)N(CC)CC(=O)O +AssemblyReady CCCCCCCC(CC(=O)O)CC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +INVALID +DISCONNECTED CC(C)C(=O)O.CCCCCCCCCCCCC(=O)O.O +DISCONNECTED C=O.CC(=O)C(=O)O.O=C(O)CO +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCN.O=CO.O=CO +AssemblyReady O=C(O)C(C(=O)O)C1CCCCCC1 +AssemblyReady O=C(O)CN1CC(C(=O)O)C1 +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CC.O=C(O)CCCCCCCCC(=O)CCCCCCC(=O)O +AssemblyReady CCCCCCCCCCCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CCN(C(CO)C(=O)O)CC1 +DISCONNECTED C.C.O=C(O)CCC(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CC=C(C(=O)O)N1CC(CCN(CCCC)CCCC)(CC(=O)O)C1 +AssemblyReady CCCCC(CC(=O)O)C(=O)OCC(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CC(C)(CCCC(=O)O)C(=O)O +AssemblyReady CCOCCC(C)=C(C(=O)O)C(=O)O +AssemblyReady CCOCCOCC(OCCN)=C(C(=O)O)C(=O)O +AssemblyReady CC1=C(C(=O)O)CN(CC(=O)NCCOCCOCCC(=O)O)CC1 +INVALID +INVALID +AssemblyReady NC(=O)COCC(=CC(=O)O)CCCC(=O)O +AssemblyReady COC(COCCC1(CCC(=O)O)CCCCC1)C(=O)O +AssemblyReady CC(=O)NCCCCCCCCCc1cn(CC(=O)O)c(C(=O)O)n1 +AssemblyReady O=C(O)C1CCCCCC1C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +DISCONNECTED C1COC1.CCOCCOCO.O=C(O)CCOCC(=O)O +AssemblyReady CCOCC(CCOC(=O)O)C(=O)O +AssemblyReady CCOc1ccc2c(c1)C(=C(CCCCCCCC(=O)O)C(=O)O)O2 +AssemblyReady CC(C)CCC(C(=O)O)C(=O)O +AssemblyReady CCC(NCCOCCOCC(=O)O)C(=O)O +AssemblyReady CCC(C)(C)OCCCC(C(=O)O)C(=O)O +DISCONNECTED CN(CC=O)CCC(=O)O.O=CO +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCCCCCN(CCCCC(=O)O)CCC(=O)O +AssemblyReady O=C(O)COC(=O)C(=O)O +DISCONNECTED C.C.CC.O=CO.O=CO +AssemblyReady O=C(O)CCCCCCC(CCCC(=O)O)N1CCNCC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCN1CCC(C(=O)O)CC1 +AssemblyReady O=C(O)CC1(C(=O)O)CCCCCC1 +AssemblyReady CCC(CCCCNC(=O)O)CCCNC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +DISCONNECTED CC(C)C(=O)O.CCC(=O)O.CCCCCCC +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CCCCC(CCCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)CC(=O)O +AssemblyReady CC(C)(CCC(=CC=O)C(=O)O)C(=O)O +AssemblyReady C=C(COCC(=O)O)C(=O)O +AssemblyReady COCCCCCCNCCC(C)(C(=O)O)C(=O)O +AssemblyReady CCNCCOCCOCC(OCC)C(CCCCC(=O)O)C(=O)O +AssemblyReady CCN(CCO)C(C)=C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC1CC(C(=O)O)CO1 +DISCONNECTED C.NCCNC(=O)O.O=CO +AssemblyReady CC(C)OC(CCCC(=O)O)CCOCC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +DISCONNECTED CC.CO.O=CO.O=CO +AssemblyReady CCOCCOCC1CCCC(CCC(=O)O)(C(=O)O)CCC1 +AssemblyReady CCCCC(CCCC(=O)O)CC(=O)O +AssemblyReady O=NCC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady O=C(O)CNCC(C(=O)O)=C(O)C(=O)O +INVALID +AssemblyReady CNCC(CCC(=O)O)CC(=O)O +AssemblyReady CCOC(C)OCCN(C(C)CCC(=O)O)C(C)C(=O)O +AssemblyReady CC1(C)CCN(CC(CCCC(=O)O)COCCOCC(=O)O)CC1 +AssemblyReady CCCCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCN1CCCN(CC2(CC(=O)O)CCCCCCC2)CC1 +AssemblyReady CC(CCCCCC(=O)O)N(C)CCCCNC(=O)C(=O)O +AssemblyReady O=C(O)C(CCCCCCOO)C(=O)O +AssemblyReady O=C(O)C1(C(=O)O)CCC1 +DISCONNECTED C.O=C(O)CCNC(=O)O +AssemblyReady CC(C)(C(=O)O)C(N)CCCOC(=O)CCCCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=C(O)O.O=CC(=O)O +DISCONNECTED CC(=O)O.CC(C)C(=O)O.CCCCCN +DISCONNECTED C.C.CCN.CCOC(=O)O.O=CO +AssemblyReady CC(C(C(=O)O)C(=O)O)N1CCCCCCC1 +AssemblyReady CCCC(=O)NC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady CCOC(CCO)CC(CCCCC(=O)O)C(=O)O +AssemblyReady NCCC(CC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(=O)O +AssemblyReady CCCNCC(CCCCCC(=O)O)CC(=O)O +AssemblyReady C=CC(=CC(=O)O)CNC(=O)C(=O)O +AssemblyReady COCC(CCOCC(OC)C(O)C(=O)O)C(=O)O +INVALID +AssemblyReady CCCCCCCC(O)CC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(CCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(CCC(=O)O)=C(O)CCOCCCCCCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa4_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa4_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..a89aa751ca5c6d570702a686acedd8a74afd03f3 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/BRD9VHL/sw_sa4_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CC(C)OCCC(=O)NCCCCCOCCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady C=C(C=C(C(=O)O)C(=O)O)CC(C)CCCC +AssemblyReady NC(=O)CCN(CCC(=O)O)CC(=O)O +INVALID +AssemblyReady CC1C(CC(N)=O)C1[SH](OCCCCC(=O)O)C(=O)O +DISCONNECTED C.CO.O=C(O)CNC(=O)O +AssemblyReady CCOCCC(O)(CC1CCCCCN1C(=O)O)C(NO)OC(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady C=C(C1CC(C(=O)O)C1)N(C(=O)CCCCC)C(CC(C)C)C(=O)O +AssemblyReady O=C(O)C(C(=O)O)C1CCC1 +AssemblyReady CC#CC(CCCC)CCN(C(=O)O)C(=O)O +DISCONNECTED C.CC.CCC.O=CO.O=CO +AssemblyReady CN(CNC(=O)O)C(=O)O +AssemblyReady CCOC(CCn1ccc(C(=O)O)n1)CNC(=O)O +DISCONNECTED CCC(=O)O.CCCCCC.O=C(O)CO +AssemblyReady CC(C)CCCCC(C(=O)O)C(=O)C(=O)O +AssemblyReady CC1CCC(C(N)=C(CCC(=O)O)C(=O)O)CC1 +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady COCC(CC(=O)O)(C(=O)O)c1ccccc1 +AssemblyReady CCOC(C)=C(CCCCC(=O)O)CC(=O)O +DISCONNECTED CC(=O)O.CCCCC(=O)O +AssemblyReady NC(=O)CCCCN(CCC(=O)O)CC(=O)O +AssemblyReady CCC(CC)C(CCNC(=O)O)NC(=O)O +INVALID +AssemblyReady CCCN(CC(=O)O)CC(=O)NC(CC)C(=O)O +AssemblyReady CC(CC(=O)O)=C(C)c1cn(CCC(=O)O)nn1 +AssemblyReady CCOCC(OCCOC)=C(COCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=CCOCC(=O)O +DISCONNECTED C.CCc1c[nH]nn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(O)(C(=O)O)C(C)CC(=O)O +AssemblyReady CCCCCC(C(=O)O)=C(CCCN1CCC1)C(=O)O +AssemblyReady CC(=O)OCC(C(=O)O)C(C)(O)C(=O)O +AssemblyReady O=C(O)CCCCCOCCC1CCC(C(=O)O)CC1 +AssemblyReady CC(=C(CC(=O)O)C(=O)O)C1CC(O)C1 +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CCOCCOCc1[nH]c2ccc(C(=O)O)cc2cnoc1C(=O)O +AssemblyReady CCCCC(CC)(CC(=O)O)NCCCCCCC(=O)O +DISCONNECTED CC.CC(=O)O.O=C(O)CCCOCCO +AssemblyReady O=C(O)CCCN1CC(C(=O)O)C1 +AssemblyReady O=C(O)CCCCCCCCCCCCCCC(=O)NCCC(=O)O +DISCONNECTED CCC(C)N(C)C.O=CO.O=CO +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady N=C(CCCCCNC(=O)CCC(=O)O)CCC(=O)O +AssemblyReady CCCCCCN(CCCCC(=O)O)CC(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CC(=O)O.CCCCCCCCCCOC +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCOC(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)O +DISCONNECTED C.CCC(=O)O.CCCC(=O)O +DISCONNECTED C.CC.O=C(O)NO.O=CO +DISCONNECTED NC(=O)O.NCNC(=O)O +AssemblyReady CCC(C)(C)C(CCCC(=O)O)CCCC(=O)OC(C)C(=O)O +AssemblyReady COCCOCCOCCOCC(=CCC(=O)O)OCCCC(=O)O +AssemblyReady CCCCCN(CCCC(=O)O)CC(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CCCN1CC(C(=O)O)CC(C(=O)O)C1 +AssemblyReady NC(COCCOCCOCCOCCOC(=O)O)C(=O)O +AssemblyReady CCCCC(CCC(=O)O)CCC(=O)O +DISCONNECTED C=O.CC(=O)O.CCCC(=O)O +AssemblyReady NCCCN(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCNCC(CCCCCCCC(=O)O)CC(=O)O +DISCONNECTED C.C.CCC.O=CO.O=CO +AssemblyReady CC(CCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady CCN(CCN)C(CCO)(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +AssemblyReady CCCCCCNC(=O)CC(CC(=O)O)C(=O)O +DISCONNECTED O.O=C(O)CCNCC(=O)O +DISCONNECTED CC(=O)NCCOCCCCC(=O)O.CC(N)=O.O=C(O)CO +AssemblyReady NC(CCCCCC(=O)NCC(=O)O)CC(=O)O +AssemblyReady CCCCCCN(CC(=O)O)C(C)C(=O)CC(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady O=NN(CCCCCNC(=O)CCC(=O)O)CCC(=O)O +DISCONNECTED C1CNC1.CC(=O)C(=O)O.CC(=O)O +AssemblyReady O=C(O)CCCCCCC(=O)O +DISCONNECTED CCCCCCCCC.O=C(O)O.O=CC(=O)O +AssemblyReady CCCCCCCC(CCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCN(CCO)CCCC(=O)O +AssemblyReady CCCCCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCNC1CC(CCCC2(C(=O)O)CCC2)C1 +AssemblyReady O=C(O)C(C(=O)O)=C(O)CO +AssemblyReady O=C(O)CC1CCC(C(=O)O)CC1 +AssemblyReady CN1N=NNCC1C(CCCCCCNC(=O)O)C(=O)O +AssemblyReady CCc1nc(C)c(C(=O)C=C(CC(=O)O)C(=O)O)[nH]1 +AssemblyReady NC(CCCC(=O)O)C(=O)O +AssemblyReady CN(CC(=O)O)CC1CCC(C(=O)O)CC1 +AssemblyReady CCCC(CC(=O)O)CN1CCC(C(=O)O)C1 +AssemblyReady CC(C)(CC(=O)O)C(=O)O +DISCONNECTED CC(=O)C(=O)O.CC(=O)O.CCCS +DISCONNECTED C.N.N.O=C(O)CCC(=O)O +DISCONNECTED C.CCC.CCCN.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..7f0581d73df4a33c14764b2e6137f4c8876b5fdb --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.C.C.N.O.O=CO.O=CO +AssemblyReady CCN(CC)C(CC(=O)O)C(=O)O +AssemblyReady CC(OCC(=O)O)C(=O)O +AssemblyReady CCOCC(=C(CCN)CC(=O)O)C(C)(OCC)C(=O)O +AssemblyReady CCC(CCCC(=O)O)=C(C)C(=O)O +DISCONNECTED C.C.CO.O.O=CO.O=CO +AssemblyReady CCC(OC)=C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.C.CCC(=O)O.CCNOC.O.O=CO +AssemblyReady NCCCCNC(=O)C(=CC(=O)O)NCCCC(=O)C(=O)O +AssemblyReady CCCCC(N)(CCC(=O)O)C(=O)O +DISCONNECTED C.O=CO.O=CO.OCCC(O)OO +AssemblyReady CCNc1cc(C(C)C)c(C(=O)O)c(C(C)(C)C(=O)O)c1 +AssemblyReady NCCCC(O)(CCCCCN1CC(C(=O)O)C1)CC(=O)O +INVALID +AssemblyReady CCOC(C(=O)O)=C(C)OCC(=O)O +AssemblyReady CC(OCC(=O)O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CC.CC(=O)O.NC(=O)O +AssemblyReady O=C(O)CCCC(=O)C(=O)O +AssemblyReady COCCOCCCOCCOC(=CC(=O)O)C(=O)O +DISCONNECTED C.C.C.CC1=CCC1.O=C(O)O.O=CO +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +DISCONNECTED CC(C)O.O=CO.O=CO +DISCONNECTED COC(=O)O.N.O.O=CO +AssemblyReady CNC(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED CCC.CCOC.N.O=CO.O=CO +DISCONNECTED CCC(C)=C(C)OC(=O)O.CN.O=CO +DISCONNECTED C.C.N.N.O=CO.O=CO +DISCONNECTED C=C(C)C.CCC.N.O.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +DISCONNECTED C=NC(C)C.CC.O=C(O)NO.O=CO +DISCONNECTED C.C.CO.O=CO.O=CO +AssemblyReady COC(C(=O)O)=C(C)C(C)=C(C)CC(=O)O +AssemblyReady CCCCCC(C#CCC(=O)O)CC(=O)O +DISCONNECTED C.C=C=C.CC1CC1.O=CO.O=CO +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady Cc1cn(CCC(O)C(COCCC(=O)O)OCC(=O)O)nn1 +DISCONNECTED CCCCCCCCC(=O)O.NCC(=O)O.O=C1CC1.OC1CC1 +AssemblyReady CCC(C)OC(C(=O)O)c1cccc(NCCC(=O)O)c1 +AssemblyReady CCCC(N)CC(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.CC.CO.O=CO.O=CO +DISCONNECTED C.CNNC.COCC(=O)O.N.N.NO.O=CO +DISCONNECTED F.N.O=C(O)C1CC1.O=C(O)CCCO +AssemblyReady CCCC(C)(C(=O)O)C(=O)O +DISCONNECTED C.COC.O=CO.O=CO +AssemblyReady O=NC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(CCCCC(=O)O)CCOCC(=O)O +AssemblyReady CCCCC(CCC(=O)O)OCCC(=O)O +INVALID +AssemblyReady CCC(C(=O)O)C(CC(=O)O)C(=O)NC +AssemblyReady COCCOCC(CCCC(=O)O)CCCC(=O)O +DISCONNECTED C.C.N.O=C(O)O.O=CO +INVALID +AssemblyReady COCNC1CN(C(=O)O)CCC1CCCC(=O)O +AssemblyReady COC(C)C(C)(CC(C)C(=O)O)C(CO)C(=O)O +DISCONNECTED C.CC.O.O=CO.O=CO +DISCONNECTED O=C(O)N1CCOCCO1.O=CO.O=CO +DISCONNECTED C.CCC1CC1C.CO.N.NC(=O)O.O=CO +DISCONNECTED C.C.CC(=O)O.CCNC.O=C(O)O +DISCONNECTED CC(N)=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)NC(C(=O)O)C(CCC)CC(=O)O +AssemblyReady CCC(C)=C(CCCC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(CO)CC(=O)O +AssemblyReady COCCN(CCNC(=O)C(=O)CCOC(C)=CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCC(CCCCCCOCCO)CCC(=O)O +AssemblyReady CCN(CCC=C(NN=N)C(CN)C(=O)O)C(=O)O +AssemblyReady CCCCCC(C)=C(CC(=O)O)C(=O)O +DISCONNECTED CCC1CC1=O.CNNCC(=O)O.O=CO +DISCONNECTED C.C.C.C.O=CO.O=CO +AssemblyReady CC(C(=O)O)C(CCCO)CCC(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(C)=C(C=C(NCCCC(=O)O)C(=O)O)CN +DISCONNECTED C.CC(=O)O.COC(=O)O.O +AssemblyReady NCCN(C=O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CC(CCCO)C(=O)O +AssemblyReady CC(C)=C(C)OC(CCC(=O)O)CC(=O)O +DISCONNECTED C=C=C(C)C(=C)NC.O.O=C(O)O.O=C(O)O +DISCONNECTED C.C.C.CC.CC1CCN1.CCO.O.O=CO.O=CO +AssemblyReady CCCOCOC(COC(C)CCCC(=O)O)C(O)(C(=O)O)C(C)C +AssemblyReady CCN(CCC(=O)O)COC(=O)C(=O)O +AssemblyReady NCCCC(CCCCCCCCCCCO)=C(CC(=O)O)C(=O)O +AssemblyReady CC(N)(CCCCC(=O)O)CC(C(=O)O)N1CC1 +DISCONNECTED C.C=CN.N.O=CO.O=CO +DISCONNECTED C.NC(=O)O.NO.O=CO +DISCONNECTED C.C.CC(O)CCO.CCON.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C=CCO)c1cccc(CC(CC(=O)O)C(=O)O)c1 +AssemblyReady C#CCOCC(OCCCCCC)(C(=O)O)C(=O)CC(=O)O +AssemblyReady CCCCC(CCNCC)(C(=O)O)C(=O)O +DISCONNECTED C.C.C.N.O=CO.O=CO +DISCONNECTED CC(=O)O.CC(O)ON.CCNO.O.O=CO +AssemblyReady O=C(O)CCC(CC(=O)O)C(=O)O +AssemblyReady COCC1(CCCO)CC(C(=O)O)(N(C)CCC(=O)O)C1 +DISCONNECTED CC.CC.CCCC(C)C.N.O=CO.O=CO +DISCONNECTED C.C.C.C.O=CO.O=CO +AssemblyReady CCOc1ccc(OCCCC(=O)O)cc1C(=O)C(=O)O +DISCONNECTED C.C.CNC(=O)O.N.N.N.O.O=CO +DISCONNECTED C.C.C.N.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..4fa66c1369d2e944ffcf3ef55df3754d36ad190f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s123_clean.smi @@ -0,0 +1,100 @@ +C.C.C.N.O.O=CO.O=CO +CCN(CC)C(CC(=O)O)C(=O)O +CC(OCC(=O)O)C(=O)O +CCOCC(=C(CCN)CC(=O)O)C(C)(OCC)C(=O)O +CCC(CCCC(=O)O)=C(C)C(=O)O +C.C.CO.O.O=CO.O=CO +CCC(OC)=C(CC(=O)O)C(=O)O +C.C.C.C.CCC(=O)O.CCNOC.O.O=CO +NCCCCNC(=O)C(=CC(=O)O)NCCCC(=O)C(=O)O +CCCCC(N)(CCC(=O)O)C(=O)O +C.O=CO.O=CO.OCCC(O)OO +CCNc1cc(C(C)C)c(C(=O)O)c(C(C)(C)C(=O)O)c1 +NCCCC(O)(CCCCCN1CC(C(=O)O)C1)CC(=O)O +INVALID +CCOC(C(=O)O)=C(C)OCC(=O)O +CC(OCC(=O)O)C(=O)O +CCCC(C(=O)O)C(=O)O +C.CC.CC(=O)O.NC(=O)O +O=C(O)CCCC(=O)C(=O)O +COCCOCCCOCCOC(=CC(=O)O)C(=O)O +C.C.C.CC1=CCC1.O=C(O)O.O=CO +CC(=O)O.NC(=O)C(=O)O +CC(C)O.O=CO.O=CO +COC(=O)O.N.O.O=CO +CNC(CC(=O)O)C(=O)O +CC(CCC(=O)O)C(=O)O +CCC.CCOC.N.O=CO.O=CO +CCC(C)=C(C)OC(=O)O.CN.O=CO +C.C.N.N.O=CO.O=CO +C=C(C)C.CCC.N.O.O=CO.O=CO +CCC(CC(=O)O)C(=O)O +C=NC(C)C.CC.O=C(O)NO.O=CO +C.C.CO.O=CO.O=CO +COC(C(=O)O)=C(C)C(C)=C(C)CC(=O)O +CCCCCC(C#CCC(=O)O)CC(=O)O +C.C=C=C.CC1CC1.O=CO.O=CO +O=C(O)C1CC(C(=O)O)C1 +INVALID +Cc1cn(CCC(O)C(COCCC(=O)O)OCC(=O)O)nn1 +CCCCCCCCC(=O)O.NCC(=O)O.O=C1CC1.OC1CC1 +CCC(C)OC(C(=O)O)c1cccc(NCCC(=O)O)c1 +CCCC(N)CC(CC(=O)O)C(=O)O +C.C.C.CC.CO.O=CO.O=CO +C.CNNC.COCC(=O)O.N.N.NO.O=CO +F.N.O=C(O)C1CC1.O=C(O)CCCO +CCCC(C)(C(=O)O)C(=O)O +C.COC.O=CO.O=CO +O=NC(CC(=O)O)C(=O)O +CC(C)(CCCCC(=O)O)CCOCC(=O)O +CCCCC(CCC(=O)O)OCCC(=O)O +INVALID +CCC(C(=O)O)C(CC(=O)O)C(=O)NC +COCCOCC(CCCC(=O)O)CCCC(=O)O +C.C.N.O=C(O)O.O=CO +INVALID +COCNC1CN(C(=O)O)CCC1CCCC(=O)O +COC(C)C(C)(CC(C)C(=O)O)C(CO)C(=O)O +C.CC.O.O=CO.O=CO +O=C(O)N1CCOCCO1.O=CO.O=CO +C.CCC1CC1C.CO.N.NC(=O)O.O=CO +C.C.CC(=O)O.CCNC.O=C(O)O +CC(N)=O.O=C(O)CC(=O)O +C=C(C)NC(C(=O)O)C(CCC)CC(=O)O +CCC(C)=C(CCCC(=O)O)C(=O)O +CC(C(=O)O)=C(CO)CC(=O)O +COCCN(CCNC(=O)C(=O)CCOC(C)=CC(=O)O)CC(=O)O +O=C(O)CCC(CCCCCCOCCO)CCC(=O)O +CCN(CCC=C(NN=N)C(CN)C(=O)O)C(=O)O +CCCCCC(C)=C(CC(=O)O)C(=O)O +CCC1CC1=O.CNNCC(=O)O.O=CO +C.C.C.C.O=CO.O=CO +CC(C(=O)O)C(CCCO)CCC(=O)O +CC=C(CCC(=O)O)C(=O)O +CC(C)=C(C=C(NCCCC(=O)O)C(=O)O)CN +C.CC(=O)O.COC(=O)O.O +NCCN(C=O)C(C(=O)O)C(=O)O +O=C(O)CC(CCCO)C(=O)O +CC(C)=C(C)OC(CCC(=O)O)CC(=O)O +C=C=C(C)C(=C)NC.O.O=C(O)O.O=C(O)O +C.C.C.CC.CC1CCN1.CCO.O.O=CO.O=CO +CCCOCOC(COC(C)CCCC(=O)O)C(O)(C(=O)O)C(C)C +CCN(CCC(=O)O)COC(=O)C(=O)O +NCCCC(CCCCCCCCCCCO)=C(CC(=O)O)C(=O)O +CC(N)(CCCCC(=O)O)CC(C(=O)O)N1CC1 +C.C=CN.N.O=CO.O=CO +C.NC(=O)O.NO.O=CO +C.C.CC(O)CCO.CCON.O=CO.O=CO +CCC(CC(=O)O)C(=O)O +CCC(C=CCO)c1cccc(CC(CC(=O)O)C(=O)O)c1 +C#CCOCC(OCCCCCC)(C(=O)O)C(=O)CC(=O)O +CCCCC(CCNCC)(C(=O)O)C(=O)O +C.C.C.N.O=CO.O=CO +CC(=O)O.CC(O)ON.CCNO.O.O=CO +O=C(O)CCC(CC(=O)O)C(=O)O +COCC1(CCCO)CC(C(=O)O)(N(C)CCC(=O)O)C1 +CC.CC.CCCC(C)C.N.O=CO.O=CO +C.C.C.C.O=CO.O=CO +CCOc1ccc(OCCCC(=O)O)cc1C(=O)C(=O)O +C.C.CNC(=O)O.N.N.N.O.O=CO +C.C.C.N.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..d123a4cc62842fec2af59049ec3df0e2f2d17027 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s42.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.C.CCCCCC(C)CCCN.N.N.N.O=CO.O=CO +AssemblyReady CCCCC(CC(=O)O)OCCCC(=O)O +DISCONNECTED C.C=NN.O=CO.O=CO +INVALID +DISCONNECTED C.CNCOO.COO.N.O.O.O.O=C(O)O.O=CO +AssemblyReady CCNC(CC)CCCC(CC(C(=O)O)C(O)CO)C(=O)O +AssemblyReady O=C(O)C(=O)CCCC(=O)C(=O)O +AssemblyReady O=C(O)C1(C(=O)O)CCC1 +DISCONNECTED C.C.C.C.O=CO.O=CO +AssemblyReady CCCCCN(C)C(C(=O)O)C(=O)O +DISCONNECTED C.C.C.N.NC(=O)O.O=CO +DISCONNECTED C.C.CCCO.N.O=C(O)NC(=O)O +AssemblyReady CCCN(CCOCCOC(O)(C=O)C(=O)O)CC(CC)C(=O)O +AssemblyReady CCC(=O)NCC1CCC(C(C(=O)O)C(=O)O)CC1 +AssemblyReady O=C(O)CCCN(CC(=O)O)C1CCC1 +DISCONNECTED C.NC(=O)O.O.O=C(O)O +DISCONNECTED O.O=C(O)CC(=O)O.O=O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CCCCCC=C(CNC(C)=C(OCC)OC(C)CC(=O)O)C(=O)O +AssemblyReady CC(CCCCC=O)(OCC(=O)O)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)CCC(CO)CC(=O)O +AssemblyReady O=C(O)C(CCCCCCO)C(=O)O +DISCONNECTED C.CNC(COOC)OC.CO.O.O=CO.O=CO +AssemblyReady CC(=O)N(CCOCCC(C)(C)C(=O)O)C1CCCC(C(=O)O)CC1 +DISCONNECTED CC(=O)NCCN.O=CO.O=CO +AssemblyReady COCC(C)N(C=C(C=N)C(=O)O)C(C)(COC)CC(=O)O +AssemblyReady CCCN(CC(=O)O)C(=O)CCOCC(=O)O +AssemblyReady CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O +AssemblyReady COCCCOCCCNC(=O)CC(=C(CC(=O)O)C(=O)O)C(C)C +AssemblyReady CCC(C)(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCOCCCOCC(CC=O)=C(OCCC(=O)O)C(=O)O +DISCONNECTED C.CON.NCCOC(=O)O.O=CO +AssemblyReady CCc1cccc(C=C(OCCOCCCCCC(=O)O)C(=O)O)n1 +AssemblyReady CC(C(=O)O)(C(=O)O)C1COC1 +DISCONNECTED CCOCCN(C(=O)O)C(O)C(=O)O.CO.O +DISCONNECTED C.C.C.C.CC(=O)O.COC=NO.O=CO +DISCONNECTED C.C.C.CO.N.N.O=CO.O=CO +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)CC(=O)C(=O)O +AssemblyReady O=C(O)CC1(C(CN(CO)CCO)C(=O)O)CCC1 +DISCONNECTED C.N.O.O.O=CO.O=CO +DISCONNECTED C.CC.N.O=CO.O=CO +AssemblyReady CCCCC(CC(=O)O)=C(COCCOCCNC)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC1CC(NCCO)(C(=O)O)C1 +AssemblyReady CCC(C)(C)CC(CC(=O)O)C(=O)O +AssemblyReady CN(C)CC(C)(C)CCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady CCCOCCCCCC(CCC(=O)O)C(=O)O +DISCONNECTED C.C.N.O=C(O)O.O=CO +DISCONNECTED C.C.COC(=O)O.NC(=O)O.OCO +DISCONNECTED C.C.C.N.O.O=CO.O=CO +DISCONNECTED C.C.C=CC1CC1(C)C.O=CO.O=CO +DISCONNECTED C.CCCN.O=CO.O=CO +AssemblyReady COCCCCCCN(C)CCC(C(=O)O)C(=O)O +AssemblyReady COCCNC(C)OCCOC(CCCC(=O)O)(C(=O)O)C(C)OC +AssemblyReady CCCC(C(=O)O)C(O)C(O)C(C)C(=O)O +AssemblyReady O=C(O)N1CCCC(O)(C(=O)O)C1 +DISCONNECTED C.C.C.N.N.O=CO.O=CO +DISCONNECTED C.C.C.C.CC.CC.CN.COC(=O)O.O=CO +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.O.O.O=CO.O=CO +AssemblyReady CCN(CC(=O)O)C(CC)(CC)CCC(COC)=C(O)C(=O)O +AssemblyReady CC(CCCCCCC(=O)O)CC(=O)O +AssemblyReady CC(C=O)N(CC(=O)O)C(C)CCC(=O)O +AssemblyReady NC(CC(CCC(=O)O)C(=O)O)C(=O)O +INVALID +AssemblyReady CNC(C(=O)O)C(C)C(C)C(=O)O +DISCONNECTED C.C.C.CC(=O)O.CCCNOC.CN.CO.N.O=CO +AssemblyReady CC=C(CCN1CCC(COCCCCOCC(=O)O)CC1)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCCN(C)NCOCC.CCO.CNCCCC(=O)O.O=CO +AssemblyReady CCOCCN(C)C(C)C(CCC(=O)O)(CC(=O)O)C(C)C +DISCONNECTED CCCCC(CO)(C(=O)O)C(=O)O.O=O +AssemblyReady O=C(O)C1(C(=O)O)CCC1 +DISCONNECTED C.O.O=C(O)O.O=C(O)O +AssemblyReady CCCCCC(CCCO)(C(=O)O)C(=CC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCCOC(=O)O.O=CC(=O)O +DISCONNECTED C.C.CCC(CC)NC.N.O=CO.O=CO +DISCONNECTED C.C.CCN.COC(=O)O.O.O=CO +AssemblyReady CCCN(CCOCCO)C(C(=O)O)C(=O)O +DISCONNECTED C.COC1CC1.NC(=O)O.O=CO +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(N)(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O +AssemblyReady NCCOC(CC(=O)O)CC(=O)O +AssemblyReady CCCCC(C(=O)O)C(=O)O +DISCONNECTED C.C=C(C)NC(=O)O.CC.CCN.N.O.O=CO +AssemblyReady CC(C(=O)O)C(=O)C(=CN)CC(=O)O +DISCONNECTED C.C.C.CCC.N.O.O.O.O.O=C(O)NOC(=O)O +INVALID +DISCONNECTED C.C.C.C.CCC1=CC1.CO.O=CO.O=CO +INVALID +AssemblyReady CCC(CCC(=O)O)C(=O)O +AssemblyReady COC(CC(=O)O)C(=O)O +AssemblyReady CCCN(C)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(C)OC(CCCCC(=O)O)OC(CC(=O)O)C(C)C diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..292923921c1945c4d143cbafec2389a76dd08abe --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s42_clean.smi @@ -0,0 +1,100 @@ +C.C.CCCCCC(C)CCCN.N.N.N.O=CO.O=CO +CCCCC(CC(=O)O)OCCCC(=O)O +C.C=NN.O=CO.O=CO +INVALID +C.CNCOO.COO.N.O.O.O.O=C(O)O.O=CO +CCNC(CC)CCCC(CC(C(=O)O)C(O)CO)C(=O)O +O=C(O)C(=O)CCCC(=O)C(=O)O +O=C(O)C1(C(=O)O)CCC1 +C.C.C.C.O=CO.O=CO +CCCCCN(C)C(C(=O)O)C(=O)O +C.C.C.N.NC(=O)O.O=CO +C.C.CCCO.N.O=C(O)NC(=O)O +CCCN(CCOCCOC(O)(C=O)C(=O)O)CC(CC)C(=O)O +CCC(=O)NCC1CCC(C(C(=O)O)C(=O)O)CC1 +O=C(O)CCCN(CC(=O)O)C1CCC1 +C.NC(=O)O.O.O=C(O)O +O.O=C(O)CC(=O)O.O=O +CCC(C)(C(=O)O)C(=O)O +CCCCCC=C(CNC(C)=C(OCC)OC(C)CC(=O)O)C(=O)O +CC(CCCCC=O)(OCC(=O)O)C(=O)O +C.C.CN.O=CO.O=CO +O=C(O)CCC(CO)CC(=O)O +O=C(O)C(CCCCCCO)C(=O)O +C.CNC(COOC)OC.CO.O.O=CO.O=CO +CC(=O)N(CCOCCC(C)(C)C(=O)O)C1CCCC(C(=O)O)CC1 +CC(=O)NCCN.O=CO.O=CO +COCC(C)N(C=C(C=N)C(=O)O)C(C)(COC)CC(=O)O +CCCN(CC(=O)O)C(=O)CCOCC(=O)O +CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O +COCCCOCCCNC(=O)CC(=C(CC(=O)O)C(=O)O)C(C)C +CCC(C)(C)C(CC(=O)O)C(=O)O +C.CCC.O=CO.O=CO +CCOCCCOCC(CC=O)=C(OCCC(=O)O)C(=O)O +C.CON.NCCOC(=O)O.O=CO +CCc1cccc(C=C(OCCOCCCCCC(=O)O)C(=O)O)n1 +CC(C(=O)O)(C(=O)O)C1COC1 +CCOCCN(C(=O)O)C(O)C(=O)O.CO.O +C.C.C.C.CC(=O)O.COC=NO.O=CO +C.C.C.CO.N.N.O=CO.O=CO +CCC(CC)(CC(=O)O)C(=O)O +O=C(O)CCC(CO)CC(=O)C(=O)O +O=C(O)CC1(C(CN(CO)CCO)C(=O)O)CCC1 +C.N.O.O.O=CO.O=CO +C.CC.N.O=CO.O=CO +CCCCC(CC(=O)O)=C(COCCOCCNC)C(=O)O +CC(C)(CC(=O)O)C(=O)O +O=C(O)CC1CC(NCCO)(C(=O)O)C1 +CCC(C)(C)CC(CC(=O)O)C(=O)O +CN(C)CC(C)(C)CCC(CCC(=O)O)C(=O)O +O=C(O)CCCCC(=O)O +CCCOCCCCCC(CCC(=O)O)C(=O)O +C.C.N.O=C(O)O.O=CO +C.C.COC(=O)O.NC(=O)O.OCO +C.C.C.N.O.O=CO.O=CO +C.C.C=CC1CC1(C)C.O=CO.O=CO +C.CCCN.O=CO.O=CO +COCCCCCCN(C)CCC(C(=O)O)C(=O)O +COCCNC(C)OCCOC(CCCC(=O)O)(C(=O)O)C(C)OC +CCCC(C(=O)O)C(O)C(O)C(C)C(=O)O +O=C(O)N1CCCC(O)(C(=O)O)C1 +C.C.C.N.N.O=CO.O=CO +C.C.C.C.CC.CC.CN.COC(=O)O.O=CO +CC(C)C(CC(=O)O)C(=O)O +C.C.O.O.O=CO.O=CO +CCN(CC(=O)O)C(CC)(CC)CCC(COC)=C(O)C(=O)O +CC(CCCCCCC(=O)O)CC(=O)O +CC(C=O)N(CC(=O)O)C(C)CCC(=O)O +NC(CC(CCC(=O)O)C(=O)O)C(=O)O +INVALID +CNC(C(=O)O)C(C)C(C)C(=O)O +C.C.C.CC(=O)O.CCCNOC.CN.CO.N.O=CO +CC=C(CCN1CCC(COCCCCOCC(=O)O)CC1)C(=O)O +CCCCCC(C(=O)O)C(=O)O +C.CCCN(C)NCOCC.CCO.CNCCCC(=O)O.O=CO +CCOCCN(C)C(C)C(CCC(=O)O)(CC(=O)O)C(C)C +CCCCC(CO)(C(=O)O)C(=O)O.O=O +O=C(O)C1(C(=O)O)CCC1 +C.O.O=C(O)O.O=C(O)O +CCCCCC(CCCO)(C(=O)O)C(=CC(=O)O)C(=O)O +CC(C)C(C(=O)O)C(=O)O +CCCCCCOC(=O)O.O=CC(=O)O +C.C.CCC(CC)NC.N.O=CO.O=CO +C.C.CCN.COC(=O)O.O.O=CO +CCCN(CCOCCO)C(C(=O)O)C(=O)O +C.COC1CC1.NC(=O)O.O=CO +CC(CC(=O)O)CC(=O)O +CC(N)(CC(=O)O)C(=O)O +CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O +NCCOC(CC(=O)O)CC(=O)O +CCCCC(C(=O)O)C(=O)O +C.C=C(C)NC(=O)O.CC.CCN.N.O.O=CO +CC(C(=O)O)C(=O)C(=CN)CC(=O)O +C.C.C.CCC.N.O.O.O.O.O=C(O)NOC(=O)O +INVALID +C.C.C.C.CCC1=CC1.CO.O=CO.O=CO +INVALID +CCC(CCC(=O)O)C(=O)O +COC(CC(=O)O)C(=O)O +CCCN(C)C(C(=O)O)C(C)(C)C(=O)O +CC(C)OC(CCCCC(=O)O)OC(CC(=O)O)C(C)C diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..c777a0fbb80b4b7031dd7f9f8b43e3998a2ed926 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCCN(CCCCCCCCOCCO)CCC(C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C)OCCCC(C)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCNC(=O)COCC(=O)O +INVALID +AssemblyReady O=CC(COC(=O)O)=C(COCCCO)OCC(=O)O +DISCONNECTED C.C.CN.NC(=O)O.O=CO +DISCONNECTED C.C.C.C=COC(N)OCC(C)C.CC.O=C(O)OO.O=CO.OO +AssemblyReady CCCCN(CC(=O)O)CC(=O)O +AssemblyReady COC(=CCC(=O)O)OC1CCC(Cc2cn(CC(=O)O)nn2)CC1 +DISCONNECTED CCCCN.O=CO.O=CO +AssemblyReady O=CCC(CCCO)(CCCC(=O)O)C(=O)O +DISCONNECTED C.C.CCC.O.O=CO.O=CO +DISCONNECTED C.C.C.O=C(O)O.O=CO +DISCONNECTED CC(C)C.CCC(=O)O.O.O=C(O)CCCN1CC1 +AssemblyReady O=C(O)CCC(=O)N(CC(=O)O)C1CCC1 +AssemblyReady Cc1cc(CC(=O)C(=O)O)cc(C(=O)O)c1 +AssemblyReady O=C(O)CCC1(CC(=O)O)CCCC(O)CCC1 +AssemblyReady CC(C(=O)O)C(N)C(=O)O +AssemblyReady CCCCCCC(CCOCC(=O)O)C(=O)O +DISCONNECTED C=CC.CCC(O)=C1C=CC1.O=CO.O=CO +AssemblyReady CC(C)CC(C(=O)O)C(=O)O +AssemblyReady NCCOC(CO)=C(CCC(=O)O)CC(=O)O +DISCONNECTED C.C.CCCC#CCCC(C(=O)O)C(=O)O +INVALID +AssemblyReady COCCCN(C)C(CCO)(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.C.CO.CO.NCN.O=C(O)O.O=CO +AssemblyReady COCCC(C(=O)O)(C(OO)C(=O)O)C(C)(C)CCO +AssemblyReady CCN(CCC(=O)O)CCC(=O)O +DISCONNECTED CO.CO.O=C(O)CCC(=O)O +DISCONNECTED C.C.C=NN.CCC.O=CO.O=CO +DISCONNECTED C.C.CC.O=CO.O=CO +AssemblyReady COCC(O)(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +AssemblyReady CC(C)(C)OC(CCC(=O)O)CC(=O)O +AssemblyReady CC(C)C(CCCN(C)C(CC(=O)O)C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)NCCCCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady NCc1cnn(CCOC(COCCOCCNC(=O)O)C(=O)O)c1 +AssemblyReady CN(CCC(=CCCO)CCCCCC(=O)O)CC(=O)O +DISCONNECTED CC(=O)O.CCC(C)C(O)ON.O.O=CO +AssemblyReady Cc1cc(C(=O)O)c(C(=O)O)n1C +AssemblyReady CCNCC(CNCCCCC(=O)CNCCCCC(=O)O)C(=O)O +DISCONNECTED C.C.C.COC.O.O=CO.O=CO +DISCONNECTED CC.CCC.O=CO.O=CO +AssemblyReady N=C(CC(=O)O)N(CCCCCCCO)CCC(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)CCC(=O)O +AssemblyReady CC(=O)C(C(=O)O)C(=O)O +AssemblyReady CC(C)OCC1(COCC(=O)O)CC(CCC(=O)O)C1 +DISCONNECTED C.C.C.NC(=O)O.O=CO +AssemblyReady CC(CCCCCC(=O)O)COCC(=O)O +DISCONNECTED C.CO.O.O.O=CO.O=CO +DISCONNECTED C.C.C.C.O=C(O)O.O=C(O)O +DISCONNECTED CC(CC(=O)O)C(=O)O.O=O +DISCONNECTED CCN.N.O=CO.O=CO +DISCONNECTED C.CCC.CCNOC.CCOC(N)(O)C(=O)O.CO.O=CO +AssemblyReady CCOc1cc(OC)c(OCCCC(C(=O)O)C(=O)O)cc1OCC +AssemblyReady O=C(O)CCCCCN(CCO)CC(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +DISCONNECTED CCC(COC)OCC(C)CCC(=O)O.O=C(O)O.OCO +AssemblyReady COCCNCNC(=CC(=O)O)C(=O)O +DISCONNECTED C.C.C.CNC.O=CO.O=CO +AssemblyReady CCCC=C(CCCO)CN(CC(=O)O)CC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCN(C(=O)O)C(CC(CO)N(N)CC(=O)O)OC +DISCONNECTED C.C.CC.O.O=CO.O=CO +AssemblyReady O=C(O)C=C(C(=O)O)C(=O)O +DISCONNECTED C.CC.NC(=O)O.O=CO +AssemblyReady CCC(CCC(CO)CO)(C(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CN(CCCCCCCCC(=O)O)CCC(=O)O +AssemblyReady CC(CO)(CC(=O)O)C(=O)O +AssemblyReady CCCCC(CC(=O)O)(OCC(C)NCCCC(C)=O)C(=O)O +AssemblyReady C=CCCCCCCC(C)(CC(=O)O)CC(=O)O +AssemblyReady CCOC(C(=CNC)NCOC)=C(C(=O)O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady COCC(CC(=O)O)N(C)CC(=O)O +DISCONNECTED C.C.C.N.O=CO.O=CO +DISCONNECTED C.CCOC(C)(N)CCC(=O)O.N.N.N.NO.O.O=CO +DISCONNECTED C.C.CC.O=CO.O=CO.O=COO +AssemblyReady CC(CCC(=O)O)C(N)C(=O)O +AssemblyReady CC(C)CCCCCN(CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)CCCC(CC(=O)O)=C1CCCCCC1 +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(C(=O)O)C(=O)NCCCCC(=O)O +AssemblyReady CCN(CC(=O)O)C(C)CCC(=O)O +AssemblyReady CCCCC(CCCCN(CCN)CCC(=O)O)C(=O)O +AssemblyReady CC(C)C(C)(C(=O)O)C(=O)O +AssemblyReady CC(CCCC(O)C(=O)O)C(=O)O +DISCONNECTED C.C.CCOC(=O)O.CN.CN(C)C(=O)O.N.NCO.O +AssemblyReady CCCC(=O)NC(C(=O)O)=C(C(=O)O)C(=O)OCC +AssemblyReady O=C(O)CCCC(=O)C(=O)O +DISCONNECTED C.C=NOC.CC(=O)O.CCOO.O=CO +DISCONNECTED CCNCN.CNC1=CC1.N.O=CO.O=CO +DISCONNECTED CCCN.O=CO.O=CO +AssemblyReady COC=C(CN(C)CC(=O)O)C(=O)O +DISCONNECTED C.N=O.O=C(O)CCC(=O)O +DISCONNECTED CCC(C)(C)OO.NC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..6e5fc74c5eea229997bae25c6327f9bdf1269715 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/accept_on_s456_clean.smi @@ -0,0 +1,100 @@ +INVALID +CCCN(CCCCCCCCOCCO)CCC(C(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +CCC(C)OCCCC(C)=C(C(=O)O)C(=O)O +O=C(O)CCCNC(=O)COCC(=O)O +INVALID +O=CC(COC(=O)O)=C(COCCCO)OCC(=O)O +C.C.CN.NC(=O)O.O=CO +C.C.C.C=COC(N)OCC(C)C.CC.O=C(O)OO.O=CO.OO +CCCCN(CC(=O)O)CC(=O)O +COC(=CCC(=O)O)OC1CCC(Cc2cn(CC(=O)O)nn2)CC1 +CCCCN.O=CO.O=CO +O=CCC(CCCO)(CCCC(=O)O)C(=O)O +C.C.CCC.O.O=CO.O=CO +C.C.C.O=C(O)O.O=CO +CC(C)C.CCC(=O)O.O.O=C(O)CCCN1CC1 +O=C(O)CCC(=O)N(CC(=O)O)C1CCC1 +Cc1cc(CC(=O)C(=O)O)cc(C(=O)O)c1 +O=C(O)CCC1(CC(=O)O)CCCC(O)CCC1 +CC(C(=O)O)C(N)C(=O)O +CCCCCCC(CCOCC(=O)O)C(=O)O +C=CC.CCC(O)=C1C=CC1.O=CO.O=CO +CC(C)CC(C(=O)O)C(=O)O +NCCOC(CO)=C(CCC(=O)O)CC(=O)O +C.C.CCCC#CCCC(C(=O)O)C(=O)O +INVALID +COCCCN(C)C(CCO)(CC(=O)O)C(=O)O +C.C.C.C.CO.CO.NCN.O=C(O)O.O=CO +COCCC(C(=O)O)(C(OO)C(=O)O)C(C)(C)CCO +CCN(CCC(=O)O)CCC(=O)O +CO.CO.O=C(O)CCC(=O)O +C.C.C=NN.CCC.O=CO.O=CO +C.C.CC.O=CO.O=CO +COCC(O)(CCC(=O)O)C(=O)O +CCCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +CC(C)(C)OC(CCC(=O)O)CC(=O)O +CC(C)C(CCCN(C)C(CC(=O)O)C(=O)O)C(=O)O +CCC(CC(=O)O)NCCCCC(=O)O +CCC(CC)(CC(=O)O)C(=O)O +NCc1cnn(CCOC(COCCOCCNC(=O)O)C(=O)O)c1 +CN(CCC(=CCCO)CCCCCC(=O)O)CC(=O)O +CC(=O)O.CCC(C)C(O)ON.O.O=CO +Cc1cc(C(=O)O)c(C(=O)O)n1C +CCNCC(CNCCCCC(=O)CNCCCCC(=O)O)C(=O)O +C.C.C.COC.O.O=CO.O=CO +CC.CCC.O=CO.O=CO +N=C(CC(=O)O)N(CCCCCCCO)CCC(=O)O +O=C(O)CCCCCCCCC(=O)CCC(=O)O +CC(=O)C(C(=O)O)C(=O)O +CC(C)OCC1(COCC(=O)O)CC(CCC(=O)O)C1 +C.C.C.NC(=O)O.O=CO +CC(CCCCCC(=O)O)COCC(=O)O +C.CO.O.O.O=CO.O=CO +C.C.C.C.O=C(O)O.O=C(O)O +CC(CC(=O)O)C(=O)O.O=O +CCN.N.O=CO.O=CO +C.CCC.CCNOC.CCOC(N)(O)C(=O)O.CO.O=CO +CCOc1cc(OC)c(OCCCC(C(=O)O)C(=O)O)cc1OCC +O=C(O)CCCCCN(CCO)CC(=O)O +C.C.CN.O=CO.O=CO +CCCCCCC(CCC(=O)O)C(=O)O +CCC(COC)OCC(C)CCC(=O)O.O=C(O)O.OCO +COCCNCNC(=CC(=O)O)C(=O)O +C.C.C.CNC.O=CO.O=CO +CCCC=C(CCCO)CN(CC(=O)O)CC(=O)O +CCC(CC(=O)O)C(=O)O +CCN(C(=O)O)C(CC(CO)N(N)CC(=O)O)OC +C.C.CC.O.O=CO.O=CO +O=C(O)C=C(C(=O)O)C(=O)O +C.CC.NC(=O)O.O=CO +CCC(CCC(CO)CO)(C(=O)O)C(=O)O +CC(C)(CC(=O)O)C(=O)O +CN(CCCCCCCCC(=O)O)CCC(=O)O +CC(CO)(CC(=O)O)C(=O)O +CCCCC(CC(=O)O)(OCC(C)NCCCC(C)=O)C(=O)O +C=CCCCCCCC(C)(CC(=O)O)CC(=O)O +CCOC(C(=CNC)NCOC)=C(C(=O)O)C(=O)O +CCCC(C(=O)O)C(=O)O +COCC(CC(=O)O)N(C)CC(=O)O +C.C.C.N.O=CO.O=CO +C.CCOC(C)(N)CCC(=O)O.N.N.N.NO.O.O=CO +C.C.CC.O=CO.O=CO.O=COO +CC(CCC(=O)O)C(N)C(=O)O +CC(C)CCCCCN(CC(=O)O)C(=O)C(=O)O +O=C(O)CCCC(CC(=O)O)=C1CCCCCC1 +NCCC(CC(=O)O)C(=O)O +CC(C)(C(=O)O)C(=O)NCCCCC(=O)O +CCN(CC(=O)O)C(C)CCC(=O)O +CCCCC(CCCCN(CCN)CCC(=O)O)C(=O)O +CC(C)C(C)(C(=O)O)C(=O)O +CC(CCCC(O)C(=O)O)C(=O)O +C.C.CCOC(=O)O.CN.CN(C)C(=O)O.N.NCO.O +CCCC(=O)NC(C(=O)O)=C(C(=O)O)C(=O)OCC +O=C(O)CCCC(=O)C(=O)O +C.C=NOC.CC(=O)O.CCOO.O=CO +CCNCN.CNC1=CC1.N.O=CO.O=CO +CCCN.O=CO.O=CO +COC=C(CN(C)CC(=O)O)C(=O)O +C.N=O.O=C(O)CCC(=O)O +CCC(C)(C)OO.NC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..663e959f90aca81742281ca68ff10d2cad130465 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s123.smi @@ -0,0 +1,100 @@ +AssemblyReady O=C(O)CC(NC(=O)Nc1ccccc1)C1=C=C(C(=O)O)C(O)=C1 +INVALID +AssemblyReady CCCOc1sc(CCC(=O)NC(CNCC)C(=O)O)cc1C(=O)O +INVALID +AssemblyReady Cc1cc(C(O)c2ccc(CC(N)C(=O)O)cc2)cc(C(=O)O)c1O +INVALID +AssemblyReady COC1(CC(=O)O)C=C2C=CC1(OCO)C1C=COC(C2)C1C(=O)O +AssemblyReady O=C(O)c1ccc2c(c1)C1(O)N=c3ccc(C(=O)O)cc3=C1OC2=O +INVALID +AssemblyReady NC1(C(=O)O)C=CC=C(Cc2nncs2)C=C1CC(=O)O +AssemblyReady CCCC(O)C(OC(=O)C(C)C)C(OC(=O)O)OC(=O)O +AssemblyReady C=C(C)C(NC(=O)C(CC(=O)O)CC(=O)O)=C(C)C(=O)NCC(=O)O +AssemblyReady CC(C(=O)O)C1=C=C2C=C1C(S(=O)N1C3=C4C(O)(C=C3)C41C(=O)O)=C2 +AssemblyReady Cc1cc2cc(c1C(=O)O)C=c1oc(C(=O)O)c(C(=O)O)c1=CC=C2 +AssemblyReady C=C(SC(=S)Nc1cc(Cc2nonc2N)cc(C(=O)O)c1)C(=O)O +AssemblyReady C=C(CN1C=c2onc(CC(=O)O)c2=C(CO)C=CS1(=O)=O)C(=O)O +AssemblyReady O=C(O)COc1ccc(-c2ccc(F)c(OCC(=O)O)c2)cc1 +INVALID +AssemblyReady CCN(C1=Cc2cc(C)ccc2N=C(C)O1)C(CCC(=O)O)C(=O)O +AssemblyReady NCCCCC(C(=O)NC(CC(=O)O)C(=O)O)C(C(=O)O)C(=O)O +INVALID +AssemblyReady COc1cccc(-c2cccc(CC(=O)O)c2C(=O)O)c1 +AssemblyReady CCC1(C(=O)O)C2=CC(=CC1(NC)OC)SC(C)(CC(=O)O)O2 +INVALID +AssemblyReady O=C(O)CCC(=CC(=O)Oc1cc(C(F)F)cc(C(F)F)c1)C(=O)O +AssemblyReady N#CC(OC(=O)O)OC12C(=O)C1(O)c1ccc3cc1C32OC(=O)O +AssemblyReady O=C(O)c1cc(NC(=O)c2ccc3c(c2)[N+]3([O-])O)c(O)c(C(=O)O)c1 +AssemblyReady CCCN(CC=C(C)C(=O)O)C(=O)C(CC(=O)O)NC(=O)CCCO +AssemblyReady O=C(O)CCNC(C(=O)O)C(O)(O)C(=O)c1cccc2ccccc12 +AssemblyReady CC(=O)c1cc2c(cc1O)C(O)=C2OC(C(=O)O)C(=O)O +AssemblyReady CC(C=O)C(=O)Oc1cc(C(C(=O)O)C(=O)O)ccc1C(=O)O +AssemblyReady CCCCCCC(CO)(CCCC(=O)O)CC(C)(C)CC(=O)O +AssemblyReady O=C(O)C1=CC=C2C=CC3CCC(CC3)CN3C(=O)C2C13C(=O)O +AssemblyReady CC(=O)c1ccc(NCC(=O)O)cc1C(=O)c1ccc(C(=O)O)cc1 +AssemblyReady O=C(O)C1=CC2=C3C4=CC=C(CC1=C2)C43CC(C(=O)O)C(O)C(=O)O +AssemblyReady CCCC(=O)C1(CC)C=CC(C)=CC(C(=O)O)=C1C(=O)O +INVALID +INVALID +AssemblyReady COC1=CC=CC(S(=O)(=O)NCC(=O)O)=Cc2ccc(C(=O)O)cc21 +INVALID +INVALID +AssemblyReady O=C(O)CCOC12C=C3C=CC1=S(Cc1cccc2c1)C(C(=O)O)C3 +INVALID +AssemblyReady O=C(O)c1cccc(C2(C(=O)O)C(O)=COC=C2c2ccsc2)c1O +INVALID +DISCONNECTED CC=O.NCC(=O)O.O=C(O)O +AssemblyReady CCCCCCC(C(=O)O)C(=O)Nc1csc(C(=O)O)c1 +AssemblyReady O=C(O)C(=O)Nc1ccc(C(=O)O)s1 +AssemblyReady CC1C=C(CN(O)C(Cc2cccc(OC(=O)O)c2)C(=O)O)OCC1 +AssemblyReady CC(=O)OC(C=C(C)C(=O)O)CC(C)C(CCC(C)(C)O)CC(=O)O +AssemblyReady COC(NC(=O)c1ccccc1C(=O)O)C(=O)O +AssemblyReady O=C(O)COc1cccc(-c2ccc3c(c2)CCCC3)c1CC(=O)O +AssemblyReady COC(=O)CC12C=CC=C(CC(=O)O)C1=CC1=C(C(=O)O)C12CCO +AssemblyReady CCNS(=O)(=O)c1cnc2coc(C(=O)O)c(C(=CC(=O)O)CC)c1-2 +INVALID +AssemblyReady CC(C)(CC(Cc1ccccc1)C(=O)O)C(=O)O +AssemblyReady CN(CCCN(CCO)CCCO)c1ccc(C(=O)O)cc1C(=O)O +INVALID +AssemblyReady CC(C)(CO)NC(=O)CC(CC(=O)O)CC(=O)O +AssemblyReady COc1ccc2nccc(C=C(SC=S)C(=O)O)c2c1C(=O)C(=O)O +AssemblyReady CCCCN(CCCC(C)=S1(=O)C=CC(=O)C(C(=O)O)=C1)CC(=O)O +INVALID +AssemblyReady O=C(O)Cc1ccc(F)cc1C(=O)O +AssemblyReady CC1C2(C)C(=O)C(C(=O)O)C(C(=O)O)C12c1ccc(OOC=O)cc1 +AssemblyReady O=C(O)C1=C(C(=O)O)C(CO)=C(CCCc2ccccc2)OC(S)=N1 +AssemblyReady CC12C=CC=CC1=C2CCCNC(=O)C(CCC(=O)O)C(O)C(=O)O +AssemblyReady CCN(CCc1cc(C(=O)O)ccc1C(N)C(=O)O)S(=O)(=O)N(C)C +INVALID +AssemblyReady CCCN(CCCCCCC(CCO)C(=O)CCC(=O)O)CC(=O)O +INVALID +INVALID +AssemblyReady CCN1CC(C)=C(C)C2=C(CNC(CC(=O)O)C(=O)O)C3=CC3=CC21 +AssemblyReady NC(CCC(=O)O)CNC(=O)C(C(=O)O)N1CCCCCC1C(=O)O +DISCONNECTED CC(=O)O.O.O=C1C=NC=NC1.O=CO +AssemblyReady COc1ccccc1NC(=O)C(O)=C(C(=O)O)C(=O)CC(=O)O +AssemblyReady COC(=O)C(C)(C)NC(=O)c1cccc(C(CCC(=O)O)C(=O)O)c1 +INVALID +AssemblyReady COc1ccc(C(=O)O)cc1CC(=Cc1cccs1)C(=O)O +AssemblyReady O=C(O)OC1n2oc(=O)cc2C(C(=O)O)OC1(CCCCS)C(=O)O +AssemblyReady COCC(C)(COC)C(=O)C(=CC(=O)O)C(=O)C(=O)O +AssemblyReady Nc1ccc(O)c(NCC(=O)Nc2c(C(=O)O)cccc2C(=O)O)c1 +INVALID +AssemblyReady CC(C)(CCCO)C(C(=O)O)c1ccccc1C(CC(=O)O)C(=O)O +INVALID +AssemblyReady CC1(C(=O)O)C(=CC(=O)O)C=C(F)C=C1C1=C(O)C(=O)C(O)=CC1=O +INVALID +AssemblyReady CCC1=C(CCC(Oc2ccccc2C(=O)O)C(=O)O)NC(=O)CC1 +AssemblyReady O=C(O)CCNC(=O)C=C(c1ccccc1)c1ccccc1C(=O)O +AssemblyReady O=C(O)CCCCn1cc2c3c(c(C(=O)O)c(O)cc31)C(C(=O)O)=C2 +AssemblyReady Cc1ccc(CCCC(=O)O)c2c(C(=O)O)cc(OCCCO)cc12 +INVALID +AssemblyReady COC(=O)C1C(C(O)CCC(=O)O)CC(C)(C(C)(O)C=O)C1C(=O)O +AssemblyReady CCCCCCC(=O)NC(CC(O)COCC(C)(O)C(=O)O)C(=O)O +AssemblyReady CC(=O)NCCCCNC(=O)SC(=CC1=C(O)C(C(=O)O)=C1)C(=O)O +INVALID +AssemblyReady C=CC(OC(C)=O)C(C)(C(=O)O)C(CC(=O)O)OC(=O)CCC(N)=O +AssemblyReady O=C(O)CCCCN(CN1CCCCC1)CC1(C(=O)O)C=CC=C1 +DISCONNECTED C=O.N.O=C(O)C1CCCCC1.O=C(O)CCCCC(=O)O +AssemblyReady NC1=CC23C(=C1)C2=c1cc(C(=O)O)ccc1=CC1=CC3(C(=O)O)S1=O +AssemblyReady O=NOC1C(O)C2(O)OC1(OC(=O)O)C2(CO)OC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..4dbe03d84f8b59f0d86823a54a0922e3b0d3e3a9 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s123_clean.smi @@ -0,0 +1,100 @@ +O=C(O)CC(NC(=O)Nc1ccccc1)C1=C=C(C(=O)O)C(O)=C1 +INVALID +CCCOc1sc(CCC(=O)NC(CNCC)C(=O)O)cc1C(=O)O +INVALID +Cc1cc(C(O)c2ccc(CC(N)C(=O)O)cc2)cc(C(=O)O)c1O +INVALID +COC1(CC(=O)O)C=C2C=CC1(OCO)C1C=COC(C2)C1C(=O)O +O=C(O)c1ccc2c(c1)C1(O)N=c3ccc(C(=O)O)cc3=C1OC2=O +INVALID +NC1(C(=O)O)C=CC=C(Cc2nncs2)C=C1CC(=O)O +CCCC(O)C(OC(=O)C(C)C)C(OC(=O)O)OC(=O)O +C=C(C)C(NC(=O)C(CC(=O)O)CC(=O)O)=C(C)C(=O)NCC(=O)O +CC(C(=O)O)C1=C=C2C=C1C(S(=O)N1C3=C4C(O)(C=C3)C41C(=O)O)=C2 +Cc1cc2cc(c1C(=O)O)C=c1oc(C(=O)O)c(C(=O)O)c1=CC=C2 +C=C(SC(=S)Nc1cc(Cc2nonc2N)cc(C(=O)O)c1)C(=O)O +C=C(CN1C=c2onc(CC(=O)O)c2=C(CO)C=CS1(=O)=O)C(=O)O +O=C(O)COc1ccc(-c2ccc(F)c(OCC(=O)O)c2)cc1 +INVALID +CCN(C1=Cc2cc(C)ccc2N=C(C)O1)C(CCC(=O)O)C(=O)O +NCCCCC(C(=O)NC(CC(=O)O)C(=O)O)C(C(=O)O)C(=O)O +INVALID +COc1cccc(-c2cccc(CC(=O)O)c2C(=O)O)c1 +CCC1(C(=O)O)C2=CC(=CC1(NC)OC)SC(C)(CC(=O)O)O2 +INVALID +O=C(O)CCC(=CC(=O)Oc1cc(C(F)F)cc(C(F)F)c1)C(=O)O +N#CC(OC(=O)O)OC12C(=O)C1(O)c1ccc3cc1C32OC(=O)O +O=C(O)c1cc(NC(=O)c2ccc3c(c2)[N+]3([O-])O)c(O)c(C(=O)O)c1 +CCCN(CC=C(C)C(=O)O)C(=O)C(CC(=O)O)NC(=O)CCCO +O=C(O)CCNC(C(=O)O)C(O)(O)C(=O)c1cccc2ccccc12 +CC(=O)c1cc2c(cc1O)C(O)=C2OC(C(=O)O)C(=O)O +CC(C=O)C(=O)Oc1cc(C(C(=O)O)C(=O)O)ccc1C(=O)O +CCCCCCC(CO)(CCCC(=O)O)CC(C)(C)CC(=O)O +O=C(O)C1=CC=C2C=CC3CCC(CC3)CN3C(=O)C2C13C(=O)O +CC(=O)c1ccc(NCC(=O)O)cc1C(=O)c1ccc(C(=O)O)cc1 +O=C(O)C1=CC2=C3C4=CC=C(CC1=C2)C43CC(C(=O)O)C(O)C(=O)O +CCCC(=O)C1(CC)C=CC(C)=CC(C(=O)O)=C1C(=O)O +INVALID +INVALID +COC1=CC=CC(S(=O)(=O)NCC(=O)O)=Cc2ccc(C(=O)O)cc21 +INVALID +INVALID +O=C(O)CCOC12C=C3C=CC1=S(Cc1cccc2c1)C(C(=O)O)C3 +INVALID +O=C(O)c1cccc(C2(C(=O)O)C(O)=COC=C2c2ccsc2)c1O +INVALID +CC=O.NCC(=O)O.O=C(O)O +CCCCCCC(C(=O)O)C(=O)Nc1csc(C(=O)O)c1 +O=C(O)C(=O)Nc1ccc(C(=O)O)s1 +CC1C=C(CN(O)C(Cc2cccc(OC(=O)O)c2)C(=O)O)OCC1 +CC(=O)OC(C=C(C)C(=O)O)CC(C)C(CCC(C)(C)O)CC(=O)O +COC(NC(=O)c1ccccc1C(=O)O)C(=O)O +O=C(O)COc1cccc(-c2ccc3c(c2)CCCC3)c1CC(=O)O +COC(=O)CC12C=CC=C(CC(=O)O)C1=CC1=C(C(=O)O)C12CCO +CCNS(=O)(=O)c1cnc2coc(C(=O)O)c(C(=CC(=O)O)CC)c1-2 +INVALID +CC(C)(CC(Cc1ccccc1)C(=O)O)C(=O)O +CN(CCCN(CCO)CCCO)c1ccc(C(=O)O)cc1C(=O)O +INVALID +CC(C)(CO)NC(=O)CC(CC(=O)O)CC(=O)O +COc1ccc2nccc(C=C(SC=S)C(=O)O)c2c1C(=O)C(=O)O +CCCCN(CCCC(C)=S1(=O)C=CC(=O)C(C(=O)O)=C1)CC(=O)O +INVALID +O=C(O)Cc1ccc(F)cc1C(=O)O +CC1C2(C)C(=O)C(C(=O)O)C(C(=O)O)C12c1ccc(OOC=O)cc1 +O=C(O)C1=C(C(=O)O)C(CO)=C(CCCc2ccccc2)OC(S)=N1 +CC12C=CC=CC1=C2CCCNC(=O)C(CCC(=O)O)C(O)C(=O)O +CCN(CCc1cc(C(=O)O)ccc1C(N)C(=O)O)S(=O)(=O)N(C)C +INVALID +CCCN(CCCCCCC(CCO)C(=O)CCC(=O)O)CC(=O)O +INVALID +INVALID +CCN1CC(C)=C(C)C2=C(CNC(CC(=O)O)C(=O)O)C3=CC3=CC21 +NC(CCC(=O)O)CNC(=O)C(C(=O)O)N1CCCCCC1C(=O)O +CC(=O)O.O.O=C1C=NC=NC1.O=CO +COc1ccccc1NC(=O)C(O)=C(C(=O)O)C(=O)CC(=O)O +COC(=O)C(C)(C)NC(=O)c1cccc(C(CCC(=O)O)C(=O)O)c1 +INVALID +COc1ccc(C(=O)O)cc1CC(=Cc1cccs1)C(=O)O +O=C(O)OC1n2oc(=O)cc2C(C(=O)O)OC1(CCCCS)C(=O)O +COCC(C)(COC)C(=O)C(=CC(=O)O)C(=O)C(=O)O +Nc1ccc(O)c(NCC(=O)Nc2c(C(=O)O)cccc2C(=O)O)c1 +INVALID +CC(C)(CCCO)C(C(=O)O)c1ccccc1C(CC(=O)O)C(=O)O +INVALID +CC1(C(=O)O)C(=CC(=O)O)C=C(F)C=C1C1=C(O)C(=O)C(O)=CC1=O +INVALID +CCC1=C(CCC(Oc2ccccc2C(=O)O)C(=O)O)NC(=O)CC1 +O=C(O)CCNC(=O)C=C(c1ccccc1)c1ccccc1C(=O)O +O=C(O)CCCCn1cc2c3c(c(C(=O)O)c(O)cc31)C(C(=O)O)=C2 +Cc1ccc(CCCC(=O)O)c2c(C(=O)O)cc(OCCCO)cc12 +INVALID +COC(=O)C1C(C(O)CCC(=O)O)CC(C)(C(C)(O)C=O)C1C(=O)O +CCCCCCC(=O)NC(CC(O)COCC(C)(O)C(=O)O)C(=O)O +CC(=O)NCCCCNC(=O)SC(=CC1=C(O)C(C(=O)O)=C1)C(=O)O +INVALID +C=CC(OC(C)=O)C(C)(C(=O)O)C(CC(=O)O)OC(=O)CCC(N)=O +O=C(O)CCCCN(CN1CCCCC1)CC1(C(=O)O)C=CC=C1 +C=O.N.O=C(O)C1CCCCC1.O=C(O)CCCCC(=O)O +NC1=CC23C(=C1)C2=c1cc(C(=O)O)ccc1=CC1=CC3(C(=O)O)S1=O +O=NOC1C(O)C2(O)OC1(OC(=O)O)C2(CO)OC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..bec549fea790b049531b35a693f92ee324f24b00 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady Cc1c(NCC(=O)O)cccc1C(=O)O +AssemblyReady COc1c(CNC(=O)C(=O)O)cccc1Cc1ccccc1C(=O)O +INVALID +AssemblyReady CCCCC1CCN(C(=O)O)CC1N(C(=O)O)c1ccc(F)c(F)c1 +INVALID +AssemblyReady CCCC(CC(C)C)(C(=O)O)C(=O)NCC(=O)N(CC)C(=O)C(=O)O +AssemblyReady C=CC(OC(C=CC(=O)O)C(CC(=O)O)OCCCC)C(C)C(=O)O +AssemblyReady CC(C)(CCc1csc(NCC2(CC(=O)O)CCCCC2)n1)C(=O)O +AssemblyReady CN(CCCc1cccc(CNCC(=O)O)c1)CCCC(O)C(=O)O +AssemblyReady O=Nc1c(NS(=O)(=O)c2cccc(O)c2)cc(C(=O)O)cc1C(=O)O +AssemblyReady C=C(CC(O)C1=C(CCCc2cc(C(=O)O)on2)CCCC1)C(=O)O +AssemblyReady O=C(O)CC(CC1C=CN=CC=CC(=O)CCS1(=O)=O)C(=O)O +AssemblyReady COC(=O)c1cccc(C(C(=O)O)=C(CC2=CCCC2)C(=O)O)c1O +INVALID +AssemblyReady CNC(=O)COc1ccccc1C(OC)C(C)(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CC(Oc1ccc2cc1c1c3sc(nc23)=CC(=O)N1)C(=O)O +AssemblyReady CC(CC(CCC(O)C=O)C1CCC(CC(=O)O)C(C)C1=O)C(=O)O +INVALID +AssemblyReady COc1ccc(S(O)(O)c2cc(C(=O)O)c(OC)cc2C(=O)O)cc1 +INVALID +AssemblyReady CC(Oc1cccc(C(=O)NC(C)(C)C(=O)O)c1)C(=O)O +AssemblyReady CC(=O)NC(=O)NC(=O)c1cccc(C(CC(=O)O)C(=O)O)c1 +INVALID +AssemblyReady Cc1ccc(Oc2ccccc2)c(-c2c(C(=O)O)csc2C(=O)O)c1 +AssemblyReady COCCC(=O)N1c2cc3ccc2C12C=CC(C(=O)O)=CC32C(=O)O +AssemblyReady O=C(O)c1ccc(C=C2C(=O)c3ccc(C(=O)O)cc3[N+]2([O-])O)cc1 +AssemblyReady N=C(NC(CCNO)C(=O)O)C(CCC(=O)O)N(CC(=O)O)C(=O)O +AssemblyReady COc1cc(-c2cccc(C(=O)O)c2C(=O)O)c2nc(N)cnc2c1 +AssemblyReady CCC1(C)C=CC1(C(=O)O)C1=CC=C1c1cc(O)cc(O)c1C(=O)O +AssemblyReady CC(C)(O)C(C=O)C1(C)C(O)CCC2(C)CC(OC(=O)O)(C(=O)O)C21 +AssemblyReady COCC(CC(CCC(=O)O)C(C)NCCCCC(=O)OC)C(=O)O +AssemblyReady O=C(O)CSC1=CC2=C(C(=O)O)CC2(O)C=C1 +AssemblyReady CCC(O)(CC(O)(C(=O)O)C(C)O)C1OC=CC=C(O)C=C1C(=O)O +AssemblyReady O=Cc1c(O)c(CC(=O)O)c2cc(C(=O)O)c(=O)oc2c1CC(=O)O +AssemblyReady CC(NC(=O)c1cc(OC(=O)O)ccc1NCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(=CO)C(=O)c1ccc(C(=O)O)c(-c2ccccc2)c1 +AssemblyReady O=C(O)CC(S)=c1ccc2c(c1)C=2C(=O)O +INVALID +INVALID +AssemblyReady CC(C)C(O)CCCC(CC(=O)O)NC(=O)CC(N)C(=O)O +AssemblyReady COC12C=CC1=CC2(OC)C(CCCC(C)C(=O)O)C(=O)O +AssemblyReady CCC1=CN(CCCO)C(CCCC(=O)O)(C(=O)O)C(CO)=CC=C1 +AssemblyReady O=C(O)C1CC23C(F)=CC4(C=C2C1C3C(=O)O)Oc1cc4ccc1F +AssemblyReady Cc1cc(C(O)C(O)(CC(C)C)C(=O)O)c2c(C)c(C(=O)O)cn2c1 +AssemblyReady CC1=CC(=C(CC(S)C(=O)O)OC=N)C=C(CO)C(C(=O)O)=C1 +AssemblyReady CCC(OO)OC(COC(O)(C(=O)O)C(OO)OC(=O)O)C(O)C=O +AssemblyReady COc1cc(C(=O)O)ccc1OC(C)c1ccc(C(=O)O)cc1F +AssemblyReady CCCC1CCC(C2OC(CO)C(CO)O2)C1(CCC(=O)O)C(=O)O +AssemblyReady CCCC(CC(C)(OC(N)=O)OC(=O)CCCC(=O)O)C(N)C(=O)O +AssemblyReady O=C(O)COC(=O)COCCC(C(=O)O)c1ccc2c(c1)OCCO2 +DISCONNECTED COC1=CC(=O)C(OC)=C1.O=C(O)C=CCC(=O)O +AssemblyReady CCCCCN1CCN2C=CC=C(OC)C2=CC(C(=O)O)(C(=O)O)C1 +AssemblyReady Cn1c(CC=O)c2c(c1CC(=O)O)C2=CC(=O)O +AssemblyReady CCC1(C(=O)O)NC2=C(OC)C=C2C2(C=C2)N(C(CS)C(=O)O)C1=O +INVALID +AssemblyReady O=C(O)CNC(=O)c1cc(=O)oc2c(CO)c(C(=O)O)cc(CO)c12 +AssemblyReady CC(C(=O)CCCC=CC(=O)OCC(O)C(=O)O)C(C(=O)O)C(=O)O +AssemblyReady CCCC(C(=O)O)N(CC(=O)O)C(F)(F)CC(=O)O +AssemblyReady Cc1ccc(C2(O)C=C(C(=O)C(=O)O)C3(C(C)(C)C(=O)O)C=C23)cc1 +AssemblyReady COC(=O)C(C)NC(=O)N(CCc1ccc(C(=O)O)cc1)CC(=O)O +AssemblyReady CC(OCCCCCCCCC(=O)O)OC(CCO)C(O)CC(=O)O +AssemblyReady O=C(O)C1=CC=C2OC(NS(=O)(=O)c3cccs3)(C(=O)O)C=C2CC1 +INVALID +AssemblyReady Cc1c(CCNC(=O)c2ccc(C(=O)O)cc2)cccc1C(=O)O +AssemblyReady N#Cc1cccc(COc2cc(C=CC(=O)O)cc(C(=O)O)c2O)c1 +INVALID +AssemblyReady CN(C)CC(CC(CC(=O)O)C1=CC=C1)C(=O)O +AssemblyReady CCCN(C(=O)CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)Cc1cc(O)cc(C(=O)OCC(C(=O)O)C(=O)O)c1C(=O)O +AssemblyReady Cn1sc2c(C(=O)NC3CC(CC(=O)O)(C(=O)O)C3)cccc2c1=O +AssemblyReady CN(C1CCC(CC(=O)O)CC1)C(C(=O)NCCC(=O)O)C(C)(C)O +AssemblyReady CC1=COC(Cc2cccc(C(=O)O)c2)(NC=O)C(C(=O)O)=C1 +AssemblyReady CCC(C)C(=CC(=O)O)CC(=O)O +AssemblyReady CS(=O)(=O)C(C(=O)O)C1(CO)C=C(C(=O)O)C=CO1 +AssemblyReady CC[SH](CN)c1cc(CC(=O)O)ccc1S(=O)(=O)C(=O)O +AssemblyReady COCCCc1ccccc1NC(CN)=C(CC(=O)O)C(=O)C(=O)O +AssemblyReady NC(C(=O)O)=C(CCCC(=O)O)OC(=O)O +AssemblyReady CCOc1cc2nc(-c3c(C(=O)O)cccc3C(=O)O)sc2cc1O +AssemblyReady CCOc1cc(C=O)ccc1-c1ccc(C(N)C(=O)O)c(C(=O)O)c1 +AssemblyReady COC12C=CC(C(=O)O)=CC=C(C(=O)O)C3CCC(C1)C(C3)O2 +AssemblyReady O=C(O)CCCC12C=CC(CNCCC3CCCCC3)=C1N2C(=O)O +AssemblyReady O=C(O)C1=CC2=CNC(C(=O)O)(C(=O)O)C(C=C1)C2 +AssemblyReady O=C(O)C=C1C=CC2=CC12N=CNC(=O)C(CSC=S)C(=O)O +INVALID +AssemblyReady CCN(CCCN1C(=O)CNC2=COC=CC21C(=O)O)CC(=O)O +AssemblyReady CCCCN(C(CC(=O)O)C(=O)O)S(=O)(=O)C1=CC=COC(CN)=C1 +AssemblyReady CCC1C2CC(O)(C(C)(O)C(CC)C(C)C(=O)O)C(CC(=O)O)OC12 +DISCONNECTED C.NC(=O)N(CC1=CC2=C(C(=O)O)C=C1C2=O)C(=O)O.O +AssemblyReady CCCC(C(=O)OC)N(CCCCC(=O)O)C(=O)C(=O)O +INVALID +AssemblyReady CC1=CC2=CS134=C1C5=C(C(=O)O)C3=C4C1=C1C5=CC=C1C2CC(=O)O +AssemblyReady CCOC(C(C)C)C(Nc1ccc2c(c1)CCN2CC(=O)O)C(=O)O +AssemblyReady CC(=O)NC1=C(C(=O)O)C=NS(=O)(=O)CC=C1C(=O)O +AssemblyReady CC(C)c1ccc(NC(=O)Cc2ccc(C(=O)O)cc2C(=O)O)cc1 +AssemblyReady O=C(O)CNC(=O)CCC1(C(C(=O)O)N2CC(O)C2)CCCCCC1 +AssemblyReady Cc1cc(C(=O)O)c(C(=O)O)cc1CC(=O)NC(N)=O +AssemblyReady CCCCCC(CCCCC)CCC(CCCCC)(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1=CC(C(=O)O)=C(O)C=CNC1(Cc1ccccc1)C(=O)O +AssemblyReady CCc1ccc(C(=O)N2CC(C(=O)O)=NN(CC)C2=O)cc1C(=O)O +AssemblyReady CC1CCN(C(=O)CC=C(NCC(=O)O)C(=O)O)CC1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..684662d783836f02b47af0936c7ad992f45cbf75 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s42_clean.smi @@ -0,0 +1,100 @@ +Cc1c(NCC(=O)O)cccc1C(=O)O +COc1c(CNC(=O)C(=O)O)cccc1Cc1ccccc1C(=O)O +INVALID +CCCCC1CCN(C(=O)O)CC1N(C(=O)O)c1ccc(F)c(F)c1 +INVALID +CCCC(CC(C)C)(C(=O)O)C(=O)NCC(=O)N(CC)C(=O)C(=O)O +C=CC(OC(C=CC(=O)O)C(CC(=O)O)OCCCC)C(C)C(=O)O +CC(C)(CCc1csc(NCC2(CC(=O)O)CCCCC2)n1)C(=O)O +CN(CCCc1cccc(CNCC(=O)O)c1)CCCC(O)C(=O)O +O=Nc1c(NS(=O)(=O)c2cccc(O)c2)cc(C(=O)O)cc1C(=O)O +C=C(CC(O)C1=C(CCCc2cc(C(=O)O)on2)CCCC1)C(=O)O +O=C(O)CC(CC1C=CN=CC=CC(=O)CCS1(=O)=O)C(=O)O +COC(=O)c1cccc(C(C(=O)O)=C(CC2=CCCC2)C(=O)O)c1O +INVALID +CNC(=O)COc1ccccc1C(OC)C(C)(CC(=O)O)CC(=O)O +O=C(O)CC(Oc1ccc2cc1c1c3sc(nc23)=CC(=O)N1)C(=O)O +CC(CC(CCC(O)C=O)C1CCC(CC(=O)O)C(C)C1=O)C(=O)O +INVALID +COc1ccc(S(O)(O)c2cc(C(=O)O)c(OC)cc2C(=O)O)cc1 +INVALID +CC(Oc1cccc(C(=O)NC(C)(C)C(=O)O)c1)C(=O)O +CC(=O)NC(=O)NC(=O)c1cccc(C(CC(=O)O)C(=O)O)c1 +INVALID +Cc1ccc(Oc2ccccc2)c(-c2c(C(=O)O)csc2C(=O)O)c1 +COCCC(=O)N1c2cc3ccc2C12C=CC(C(=O)O)=CC32C(=O)O +O=C(O)c1ccc(C=C2C(=O)c3ccc(C(=O)O)cc3[N+]2([O-])O)cc1 +N=C(NC(CCNO)C(=O)O)C(CCC(=O)O)N(CC(=O)O)C(=O)O +COc1cc(-c2cccc(C(=O)O)c2C(=O)O)c2nc(N)cnc2c1 +CCC1(C)C=CC1(C(=O)O)C1=CC=C1c1cc(O)cc(O)c1C(=O)O +CC(C)(O)C(C=O)C1(C)C(O)CCC2(C)CC(OC(=O)O)(C(=O)O)C21 +COCC(CC(CCC(=O)O)C(C)NCCCCC(=O)OC)C(=O)O +O=C(O)CSC1=CC2=C(C(=O)O)CC2(O)C=C1 +CCC(O)(CC(O)(C(=O)O)C(C)O)C1OC=CC=C(O)C=C1C(=O)O +O=Cc1c(O)c(CC(=O)O)c2cc(C(=O)O)c(=O)oc2c1CC(=O)O +CC(NC(=O)c1cc(OC(=O)O)ccc1NCC(=O)O)C(=O)O +O=C(O)C(=CO)C(=O)c1ccc(C(=O)O)c(-c2ccccc2)c1 +O=C(O)CC(S)=c1ccc2c(c1)C=2C(=O)O +INVALID +INVALID +CC(C)C(O)CCCC(CC(=O)O)NC(=O)CC(N)C(=O)O +COC12C=CC1=CC2(OC)C(CCCC(C)C(=O)O)C(=O)O +CCC1=CN(CCCO)C(CCCC(=O)O)(C(=O)O)C(CO)=CC=C1 +O=C(O)C1CC23C(F)=CC4(C=C2C1C3C(=O)O)Oc1cc4ccc1F +Cc1cc(C(O)C(O)(CC(C)C)C(=O)O)c2c(C)c(C(=O)O)cn2c1 +CC1=CC(=C(CC(S)C(=O)O)OC=N)C=C(CO)C(C(=O)O)=C1 +CCC(OO)OC(COC(O)(C(=O)O)C(OO)OC(=O)O)C(O)C=O +COc1cc(C(=O)O)ccc1OC(C)c1ccc(C(=O)O)cc1F +CCCC1CCC(C2OC(CO)C(CO)O2)C1(CCC(=O)O)C(=O)O +CCCC(CC(C)(OC(N)=O)OC(=O)CCCC(=O)O)C(N)C(=O)O +O=C(O)COC(=O)COCCC(C(=O)O)c1ccc2c(c1)OCCO2 +COC1=CC(=O)C(OC)=C1.O=C(O)C=CCC(=O)O +CCCCCN1CCN2C=CC=C(OC)C2=CC(C(=O)O)(C(=O)O)C1 +Cn1c(CC=O)c2c(c1CC(=O)O)C2=CC(=O)O +CCC1(C(=O)O)NC2=C(OC)C=C2C2(C=C2)N(C(CS)C(=O)O)C1=O +INVALID +O=C(O)CNC(=O)c1cc(=O)oc2c(CO)c(C(=O)O)cc(CO)c12 +CC(C(=O)CCCC=CC(=O)OCC(O)C(=O)O)C(C(=O)O)C(=O)O +CCCC(C(=O)O)N(CC(=O)O)C(F)(F)CC(=O)O +Cc1ccc(C2(O)C=C(C(=O)C(=O)O)C3(C(C)(C)C(=O)O)C=C23)cc1 +COC(=O)C(C)NC(=O)N(CCc1ccc(C(=O)O)cc1)CC(=O)O +CC(OCCCCCCCCC(=O)O)OC(CCO)C(O)CC(=O)O +O=C(O)C1=CC=C2OC(NS(=O)(=O)c3cccs3)(C(=O)O)C=C2CC1 +INVALID +Cc1c(CCNC(=O)c2ccc(C(=O)O)cc2)cccc1C(=O)O +N#Cc1cccc(COc2cc(C=CC(=O)O)cc(C(=O)O)c2O)c1 +INVALID +CN(C)CC(CC(CC(=O)O)C1=CC=C1)C(=O)O +CCCN(C(=O)CC(=O)O)C(=O)C(=O)O +O=C(O)Cc1cc(O)cc(C(=O)OCC(C(=O)O)C(=O)O)c1C(=O)O +Cn1sc2c(C(=O)NC3CC(CC(=O)O)(C(=O)O)C3)cccc2c1=O +CN(C1CCC(CC(=O)O)CC1)C(C(=O)NCCC(=O)O)C(C)(C)O +CC1=COC(Cc2cccc(C(=O)O)c2)(NC=O)C(C(=O)O)=C1 +CCC(C)C(=CC(=O)O)CC(=O)O +CS(=O)(=O)C(C(=O)O)C1(CO)C=C(C(=O)O)C=CO1 +CC[SH](CN)c1cc(CC(=O)O)ccc1S(=O)(=O)C(=O)O +COCCCc1ccccc1NC(CN)=C(CC(=O)O)C(=O)C(=O)O +NC(C(=O)O)=C(CCCC(=O)O)OC(=O)O +CCOc1cc2nc(-c3c(C(=O)O)cccc3C(=O)O)sc2cc1O +CCOc1cc(C=O)ccc1-c1ccc(C(N)C(=O)O)c(C(=O)O)c1 +COC12C=CC(C(=O)O)=CC=C(C(=O)O)C3CCC(C1)C(C3)O2 +O=C(O)CCCC12C=CC(CNCCC3CCCCC3)=C1N2C(=O)O +O=C(O)C1=CC2=CNC(C(=O)O)(C(=O)O)C(C=C1)C2 +O=C(O)C=C1C=CC2=CC12N=CNC(=O)C(CSC=S)C(=O)O +INVALID +CCN(CCCN1C(=O)CNC2=COC=CC21C(=O)O)CC(=O)O +CCCCN(C(CC(=O)O)C(=O)O)S(=O)(=O)C1=CC=COC(CN)=C1 +CCC1C2CC(O)(C(C)(O)C(CC)C(C)C(=O)O)C(CC(=O)O)OC12 +C.NC(=O)N(CC1=CC2=C(C(=O)O)C=C1C2=O)C(=O)O.O +CCCC(C(=O)OC)N(CCCCC(=O)O)C(=O)C(=O)O +INVALID +CC1=CC2=CS134=C1C5=C(C(=O)O)C3=C4C1=C1C5=CC=C1C2CC(=O)O +CCOC(C(C)C)C(Nc1ccc2c(c1)CCN2CC(=O)O)C(=O)O +CC(=O)NC1=C(C(=O)O)C=NS(=O)(=O)CC=C1C(=O)O +CC(C)c1ccc(NC(=O)Cc2ccc(C(=O)O)cc2C(=O)O)cc1 +O=C(O)CNC(=O)CCC1(C(C(=O)O)N2CC(O)C2)CCCCCC1 +Cc1cc(C(=O)O)c(C(=O)O)cc1CC(=O)NC(N)=O +CCCCCC(CCCCC)CCC(CCCCC)(C(=O)O)C(=O)O +O=C(O)C1=CC(C(=O)O)=C(O)C=CNC1(Cc1ccccc1)C(=O)O +CCc1ccc(C(=O)N2CC(C(=O)O)=NN(CC)C2=O)cc1C(=O)O +CC1CCN(C(=O)CC=C(NCC(=O)O)C(=O)O)CC1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..f0cf143c83bcd9eee3c18ffd0687c6250adc1202 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s456.smi @@ -0,0 +1,100 @@ +AssemblyReady O=C(O)C1=CC23C=CC14CC2CCC43C(=O)O +AssemblyReady CC1=C(C(=O)O)C2(OC(=O)O)OC2=C1C(=O)C(CS(=O)(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(=O)C(=O)O +AssemblyReady CCCC(=C(O)C(=O)O)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CCOC(=O)C(O)(CC(OCC)C(=CC(=O)O)OCCOC)C(=O)O +AssemblyReady O=C(O)CCC(=O)C(=O)C(=O)O +AssemblyReady CC(=CC(=O)O)N(C(=O)CSCC(=O)O)C(C(=O)O)c1ccccc1 +AssemblyReady CC(CC1=S2C=C1C21COCCN1C)C(C(=O)O)C(NC=O)C(=O)O +AssemblyReady CCNC(C)(CCCC(C)CNC(=O)C(=O)O)C(=O)O +AssemblyReady COC1(c2nc(C(=O)O)cc3cc(O)ccc23)C=COC=C1C(=O)O +AssemblyReady CC(NCc1cccc(Oc2ccccc2OCC(=O)O)c1)C(=O)O +INVALID +AssemblyReady COCCNC(=O)C1=CC(S(=O)(=O)O)=CCC(CC(=O)O)=C1C(=O)O +AssemblyReady CC(C)=C(C)CCC1(C)C2C=C(C(C(=O)O)=C(O)C(=O)O)C(O)C21O +AssemblyReady CCN(C)C(O)(O)C(Cc1ccc(OC)c(OC(=O)O)c1)NC(=O)O +AssemblyReady O=C(O)c1cc(O)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1 +AssemblyReady CC(OC1CCCC1)C(CC=CCCCCC(=O)O)NC(=O)C(=O)O +DISCONNECTED C[N+]([O-])(O)n1ccsc1=O.O=C(O)O.O=CO +AssemblyReady CC(C)(C(=O)O)c1ccccc1-c1ccc(OCCO)c(C(=O)O)c1 +AssemblyReady COc1ccc(C(=O)O)c(C2=C(C3=CC(O)=C3C(=O)O)O2)c1O +AssemblyReady N#Cc1coc(COc2ccc(CC(=O)O)cc2C(CN)C(=O)O)n1 +AssemblyReady CCCCCC(C)(NC(=O)C(CO)NC(=O)COCC(=O)O)C(=O)O +AssemblyReady C=CC1(C(C)C(=O)O)C=CC(OC=O)(C(=O)O)C=C1 +AssemblyReady CC1=CC(CC(=O)O)C(C(=O)O)C(C)=C1 +AssemblyReady O=C(O)C(=Cc1ccccc1C(=O)O)C1(CO)CCC(C(=O)O)CC1 +DISCONNECTED CC(C(=O)O)C(N)C=O.CCCNC.O=CO +AssemblyReady O=C(O)NCCNc1ccccc1C1C(C(=O)O)C12C=CC=CC=C2 +AssemblyReady CC(CC(=O)O)OC(CO)C(CCO)=C(NCCN)C(=O)O +AssemblyReady CCCCN(C)C(C)CC(=O)NC1CCC(C(=O)O)CC(C(=O)O)C1 +AssemblyReady CCCCN(CCCC(=O)C(CC(N)C(=O)O)C(=O)O)C(=O)C(C)N +INVALID +INVALID +AssemblyReady CC1=NC(C(=O)O)C2CCC(OC(=O)O)=C(C)C(=N1)N2C(=O)C(=O)O +AssemblyReady N#Cc1cccc(Oc2cc(C(=O)O)ccc2OCCCC(=O)O)c1 +AssemblyReady O=C(O)CC(O)(CO)CCCCC(C(=O)O)C(O)CCC(=O)C(=O)O +AssemblyReady Cc1cc(-c2cccc(C(=O)O)c2)c2cc(C=O)ccc2c1C(=O)O +DISCONNECTED O.O=C(O)C(F)(F)C(F)(F)F.O=C(O)CC(CC(=O)O)CC(F)(F)F +INVALID +INVALID +AssemblyReady O=C(O)CNCCC(=Cc1ccc(OCC(=O)O)cc1O)C(=O)O +AssemblyReady Cc1[nH]c(=O)oncccc2c(CC(=O)O)c3c(C(=O)O)oc3cc12 +INVALID +AssemblyReady O=C(O)C1=C2NC34C5=C2C2(O1)C(=O)NC(C(=O)O)C1C6=CC1(C5=C63)N42 +INVALID +AssemblyReady C=CC(=O)OC(CCCC(=O)O)CC(=O)O +INVALID +INVALID +INVALID +AssemblyReady NC(=O)NN=C(CCCC(=O)O)c1ccc(C(F)(F)F)c(C(=O)O)c1 +AssemblyReady O=C(O)CNC(=O)c1cc(-c2ccccc2C(=O)O)c(C(=O)O)s1 +AssemblyReady Cc1cccc(C(=O)O)c1-c1cc2c[nH]c(C(=O)O)cc(O)c3c1c23 +INVALID +AssemblyReady O=C(O)NCCC1Oc2cc(C(=O)O)cc(c2)[N+]1([O-])O +AssemblyReady O=C(O)C(=C(C1=CS#C1)c1cccc(C(=O)O)c1)C(C(=O)O)C1CC1 +DISCONNECTED C.COC(C(=O)O)=C(F)C(=O)C(=O)O.O +AssemblyReady CCNc1cc(C(=O)O)cc(N(C)c2ncccc2C(=O)O)c1 +AssemblyReady C=CCC1=C(OC)C=CC(NC(=O)CCC(=O)O)(C(=O)O)C(C)C=C1 +INVALID +AssemblyReady O=C(O)CCCCCC(=O)NCC(=O)c1ccc(C(=O)C(=O)O)cc1 +AssemblyReady CC(=O)OC1C(C)C(O)C(O)(C(=O)O)CC1(O)C(OC(C)C)C(=O)O +INVALID +AssemblyReady CCN(CC(=O)O)CN(CCCOC)c1ccccc1C(=O)O +AssemblyReady CCCCC(=O)CC(=O)C(C(=O)O)=C(CCN=C(N)N)C(=O)O +AssemblyReady O=C(O)C(O)C12C=CC(=C=CC=Cc3cccc(c3)C1C(=O)O)C=C2 +AssemblyReady COC(=O)CC(OC(=O)O)C(CC(=O)O)NC(COC(=O)O)C(=O)O +AssemblyReady CCCNc1c(C(=O)O)cccc1C(C)C(O)CC(=O)O +AssemblyReady O=Cc1ccc(-c2ccc(F)c([N+]([O-])(O)OC(=O)O)c2)c(C(=O)O)c1 +AssemblyReady Cc1ccc(-c2ccc(C3(C(=O)O)C=CC=C3C(=O)O)cc2)c(C)c1 +AssemblyReady CC(C)(C(=O)O)C(=O)N(CCCNC(=O)COC(=O)CN)CC(=O)O +AssemblyReady O=C(NC(C(=O)O)c1sccc1C(=O)O)c1cccc(C2=CC=C2)c1 +AssemblyReady Cc1cc(C)c(CCC(=O)O)cc1CCCCCC1(C(=O)O)CCC1 +AssemblyReady CC(=O)OCCCN(CC(=O)O)CC(C)(NC(=O)C(C)C)C(=O)O +AssemblyReady O=C(O)Oc1ccc(O)c2c(=O)c(=O)[nH]ccc(C(=O)O)cccc12 +AssemblyReady NC(C(=O)O)C1C=CC=C(C2CC(C(=O)O)N(C(=O)O)C2)C=C1 +AssemblyReady Cn1c(C(=O)O)cc(C=C(CO)c2cccc(C(=O)O)c2)c1C(=O)O +INVALID +AssemblyReady COC(=O)c1ccc(OCCCCCC(=O)O)cc1CC(=O)C(=O)O +AssemblyReady CCCCc1cc(-c2ccc(CNC)cc2C(=O)O)ccc1C(=O)O +AssemblyReady O=C(O)CCNC(=O)c1ccc(F)cc1-c1cccc(CC(=O)O)c1 +AssemblyReady N#[SH](CCNc1ccc(C(=O)O)cc1C(=O)O)CN1CC1 +AssemblyReady CC1=C(O)C2(C#N)C(C)=C(CCC2C)C1=CC(C)(OC(=O)O)C(=O)O +AssemblyReady O=C(O)C=CC1=CC=CS(=O)(=O)c2ccccc(C(=O)O)cccc21 +AssemblyReady O=C(O)Cn1c(C(=O)O)c(Nc2ccc(C(=O)O)cc2)cc(O)c1=O +AssemblyReady O=C(O)CCCOC1(CN2CCCC2=O)C=CC(CC(S)C(=O)O)=C1 +AssemblyReady O=C(O)COc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1 +AssemblyReady CCCN(CCC(=O)O)C(=O)N1C=S2C=C1C21C=CC2(C(=O)O)C=C21 +INVALID +AssemblyReady C[SH]1CC(CO)=C(C(=O)O)CC1CCC(O)(CC(CN)CN)C(=O)O +DISCONNECTED CC.O=C(O)C(=O)n1cc(C(=O)O)c2ccccc21.O=CO +AssemblyReady NC(CC(=O)O)C(C=O)OC(=O)O +AssemblyReady CS(=O)(=O)N(CC=O)CCNc1ccc(CC(=O)O)cc1OC(=O)O +AssemblyReady O=C(O)CCCCCC(=CCCCCCC(O)(O)C(=O)C(=O)O)CO +AssemblyReady O=C(O)C1=CC2C3=S2C2=CCN3C1=CC=C2C(=O)O +AssemblyReady O=C(O)CCCC1CCCC(OCC(O)CC(=O)CC(=O)O)CCC1 +AssemblyReady CCN(C(=O)C(C)Nc1cc(C)ccc1O)C(O)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)COCC1(O)OC(CS)C(S(=O)(=O)O)C1(O)OC(=O)O +AssemblyReady Cc1nc(-c2cc(CC(=O)O)ccc2OCCC(=O)O)cs1 +INVALID +AssemblyReady O=C(O)OC1CC2COC3=NC=NC4=NC=NC43C(OC(=O)O)C1O2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..d65e834d268b0163dee36ce1bff1c2d21806171d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_guid_s456_clean.smi @@ -0,0 +1,100 @@ +O=C(O)C1=CC23C=CC14CC2CCC43C(=O)O +CC1=C(C(=O)O)C2(OC(=O)O)OC2=C1C(=O)C(CS(=O)(=O)O)C(=O)O +O=C(O)CCC(=O)C(=O)O +CCCC(=C(O)C(=O)O)C(C(=O)O)C(=O)O +INVALID +CCOC(=O)C(O)(CC(OCC)C(=CC(=O)O)OCCOC)C(=O)O +O=C(O)CCC(=O)C(=O)C(=O)O +CC(=CC(=O)O)N(C(=O)CSCC(=O)O)C(C(=O)O)c1ccccc1 +CC(CC1=S2C=C1C21COCCN1C)C(C(=O)O)C(NC=O)C(=O)O +CCNC(C)(CCCC(C)CNC(=O)C(=O)O)C(=O)O +COC1(c2nc(C(=O)O)cc3cc(O)ccc23)C=COC=C1C(=O)O +CC(NCc1cccc(Oc2ccccc2OCC(=O)O)c1)C(=O)O +INVALID +COCCNC(=O)C1=CC(S(=O)(=O)O)=CCC(CC(=O)O)=C1C(=O)O +CC(C)=C(C)CCC1(C)C2C=C(C(C(=O)O)=C(O)C(=O)O)C(O)C21O +CCN(C)C(O)(O)C(Cc1ccc(OC)c(OC(=O)O)c1)NC(=O)O +O=C(O)c1cc(O)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1 +CC(OC1CCCC1)C(CC=CCCCCC(=O)O)NC(=O)C(=O)O +C[N+]([O-])(O)n1ccsc1=O.O=C(O)O.O=CO +CC(C)(C(=O)O)c1ccccc1-c1ccc(OCCO)c(C(=O)O)c1 +COc1ccc(C(=O)O)c(C2=C(C3=CC(O)=C3C(=O)O)O2)c1O +N#Cc1coc(COc2ccc(CC(=O)O)cc2C(CN)C(=O)O)n1 +CCCCCC(C)(NC(=O)C(CO)NC(=O)COCC(=O)O)C(=O)O +C=CC1(C(C)C(=O)O)C=CC(OC=O)(C(=O)O)C=C1 +CC1=CC(CC(=O)O)C(C(=O)O)C(C)=C1 +O=C(O)C(=Cc1ccccc1C(=O)O)C1(CO)CCC(C(=O)O)CC1 +CC(C(=O)O)C(N)C=O.CCCNC.O=CO +O=C(O)NCCNc1ccccc1C1C(C(=O)O)C12C=CC=CC=C2 +CC(CC(=O)O)OC(CO)C(CCO)=C(NCCN)C(=O)O +CCCCN(C)C(C)CC(=O)NC1CCC(C(=O)O)CC(C(=O)O)C1 +CCCCN(CCCC(=O)C(CC(N)C(=O)O)C(=O)O)C(=O)C(C)N +INVALID +INVALID +CC1=NC(C(=O)O)C2CCC(OC(=O)O)=C(C)C(=N1)N2C(=O)C(=O)O +N#Cc1cccc(Oc2cc(C(=O)O)ccc2OCCCC(=O)O)c1 +O=C(O)CC(O)(CO)CCCCC(C(=O)O)C(O)CCC(=O)C(=O)O +Cc1cc(-c2cccc(C(=O)O)c2)c2cc(C=O)ccc2c1C(=O)O +O.O=C(O)C(F)(F)C(F)(F)F.O=C(O)CC(CC(=O)O)CC(F)(F)F +INVALID +INVALID +O=C(O)CNCCC(=Cc1ccc(OCC(=O)O)cc1O)C(=O)O +Cc1[nH]c(=O)oncccc2c(CC(=O)O)c3c(C(=O)O)oc3cc12 +INVALID +O=C(O)C1=C2NC34C5=C2C2(O1)C(=O)NC(C(=O)O)C1C6=CC1(C5=C63)N42 +INVALID +C=CC(=O)OC(CCCC(=O)O)CC(=O)O +INVALID +INVALID +INVALID +NC(=O)NN=C(CCCC(=O)O)c1ccc(C(F)(F)F)c(C(=O)O)c1 +O=C(O)CNC(=O)c1cc(-c2ccccc2C(=O)O)c(C(=O)O)s1 +Cc1cccc(C(=O)O)c1-c1cc2c[nH]c(C(=O)O)cc(O)c3c1c23 +INVALID +O=C(O)NCCC1Oc2cc(C(=O)O)cc(c2)[N+]1([O-])O +O=C(O)C(=C(C1=CS#C1)c1cccc(C(=O)O)c1)C(C(=O)O)C1CC1 +C.COC(C(=O)O)=C(F)C(=O)C(=O)O.O +CCNc1cc(C(=O)O)cc(N(C)c2ncccc2C(=O)O)c1 +C=CCC1=C(OC)C=CC(NC(=O)CCC(=O)O)(C(=O)O)C(C)C=C1 +INVALID +O=C(O)CCCCCC(=O)NCC(=O)c1ccc(C(=O)C(=O)O)cc1 +CC(=O)OC1C(C)C(O)C(O)(C(=O)O)CC1(O)C(OC(C)C)C(=O)O +INVALID +CCN(CC(=O)O)CN(CCCOC)c1ccccc1C(=O)O +CCCCC(=O)CC(=O)C(C(=O)O)=C(CCN=C(N)N)C(=O)O +O=C(O)C(O)C12C=CC(=C=CC=Cc3cccc(c3)C1C(=O)O)C=C2 +COC(=O)CC(OC(=O)O)C(CC(=O)O)NC(COC(=O)O)C(=O)O +CCCNc1c(C(=O)O)cccc1C(C)C(O)CC(=O)O +O=Cc1ccc(-c2ccc(F)c([N+]([O-])(O)OC(=O)O)c2)c(C(=O)O)c1 +Cc1ccc(-c2ccc(C3(C(=O)O)C=CC=C3C(=O)O)cc2)c(C)c1 +CC(C)(C(=O)O)C(=O)N(CCCNC(=O)COC(=O)CN)CC(=O)O +O=C(NC(C(=O)O)c1sccc1C(=O)O)c1cccc(C2=CC=C2)c1 +Cc1cc(C)c(CCC(=O)O)cc1CCCCCC1(C(=O)O)CCC1 +CC(=O)OCCCN(CC(=O)O)CC(C)(NC(=O)C(C)C)C(=O)O +O=C(O)Oc1ccc(O)c2c(=O)c(=O)[nH]ccc(C(=O)O)cccc12 +NC(C(=O)O)C1C=CC=C(C2CC(C(=O)O)N(C(=O)O)C2)C=C1 +Cn1c(C(=O)O)cc(C=C(CO)c2cccc(C(=O)O)c2)c1C(=O)O +INVALID +COC(=O)c1ccc(OCCCCCC(=O)O)cc1CC(=O)C(=O)O +CCCCc1cc(-c2ccc(CNC)cc2C(=O)O)ccc1C(=O)O +O=C(O)CCNC(=O)c1ccc(F)cc1-c1cccc(CC(=O)O)c1 +N#[SH](CCNc1ccc(C(=O)O)cc1C(=O)O)CN1CC1 +CC1=C(O)C2(C#N)C(C)=C(CCC2C)C1=CC(C)(OC(=O)O)C(=O)O +O=C(O)C=CC1=CC=CS(=O)(=O)c2ccccc(C(=O)O)cccc21 +O=C(O)Cn1c(C(=O)O)c(Nc2ccc(C(=O)O)cc2)cc(O)c1=O +O=C(O)CCCOC1(CN2CCCC2=O)C=CC(CC(S)C(=O)O)=C1 +O=C(O)COc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1 +CCCN(CCC(=O)O)C(=O)N1C=S2C=C1C21C=CC2(C(=O)O)C=C21 +INVALID +C[SH]1CC(CO)=C(C(=O)O)CC1CCC(O)(CC(CN)CN)C(=O)O +CC.O=C(O)C(=O)n1cc(C(=O)O)c2ccccc21.O=CO +NC(CC(=O)O)C(C=O)OC(=O)O +CS(=O)(=O)N(CC=O)CCNc1ccc(CC(=O)O)cc1OC(=O)O +O=C(O)CCCCCC(=CCCCCCC(O)(O)C(=O)C(=O)O)CO +O=C(O)C1=CC2C3=S2C2=CCN3C1=CC=C2C(=O)O +O=C(O)CCCC1CCCC(OCC(O)CC(=O)CC(=O)O)CCC1 +CCN(C(=O)C(C)Nc1cc(C)ccc1O)C(O)(CC(=O)O)C(=O)O +O=C(O)COCC1(O)OC(CS)C(S(=O)(=O)O)C1(O)OC(=O)O +Cc1nc(-c2cc(CC(=O)O)ccc2OCCC(=O)O)cs1 +INVALID +O=C(O)OC1CC2COC3=NC=NC4=NC=NC43C(OC(=O)O)C1O2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..8948f869e798f547240b2859a0f2938c785752e6 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s123.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C=C(c1ccccc1OC)N1CCN(C)CCOc2ccccc21 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCC(=O)C1=Nc2cccc(c2)NCC(C2CC2)=C1.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CO.COC(=O)O.Cc1ccccc1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..597d5701e9e070c205ec50397abb1f744011b52e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s123_clean.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.C=C(c1ccccc1OC)N1CCN(C)CCOc2ccccc21 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.CCC(=O)C1=Nc2cccc(c2)NCC(C2CC2)=C1.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.CO.COC(=O)O.Cc1ccccc1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..f8ae44f9a5eccbfaf1bbde24a7034c3b3a97bf9f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s42.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C=C1CC=CC(C)=C(CC)C=Cc2cccc1c2[SH](=C)=O.CN.Cl +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCC.Nc1ccccc1CNCCn1ncc2cncnc21.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C.C.C.C.C.CCCC(C)C(=O)NC +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +Valid CC1=C2CCC3=C(CCCCCCC1)C14N=C(OC1CCC3)C2N4 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..aece3fe2679c128f0e78b83ca2af2f9cabdbea4c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s42_clean.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.C=C1CC=CC(C)=C(CC)C=Cc2cccc1c2[SH](=C)=O.CN.Cl +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.CCC.Nc1ccccc1CNCCn1ncc2cncnc21.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.C.C.C.C.C.CCCC(C)C(=O)NC +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +CC1=C2CCC3=C(CCCCCCC1)C14N=C(OC1CCC3)C2N4 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..67b630355bf791349bbddb1cb2eedccaaefae3bb --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s456.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C.CCN(CC)CC1=C(C)N1CC.c1ccccc1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CC(O)O.CCOc1ccc(C(C)=O)cc1.N.O=[SH](=O)O.S +DISCONNECTED C.CCOc1ccccccc(O)c(C(N)=NC2Cc3ccc2o3)c1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CC1C(=O)N(Cc2ccc(CCO)cc2)CC1CC(C)(C)C(=O)O.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..87c54c101d687175f94035ba41efbb3a6e8cec7d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/base_noguid_s456_clean.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.C.CCN(CC)CC1=C(C)N1CC.c1ccccc1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +CC(O)O.CCOc1ccc(C(C)=O)cc1.N.O=[SH](=O)O.S +C.CCOc1ccccccc(O)c(C(N)=NC2Cc3ccc2o3)c1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +CC1C(=O)N(Cc2ccc(CCO)cc2)CC1CC(C)(C)C(=O)O.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223441_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223441_final.json new file mode 100644 index 0000000000000000000000000000000000000000..e2e333098f99e9cd2036591c051d0241bc3feac0 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223441_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "C=C(CCCCCOC)NC(=C(O)CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO6", + "mw": 315.37, + "polararea": 116.09, + "xlogp": 2.26, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC(C)CC(CO)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 94.83, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.C=CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": 0.73, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(=O)OCC(CC(O)(CO)C(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O9", + "mw": 294.26, + "polararea": 150.59, + "xlogp": -1.39, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCCCCCCC1(CCNC(=O)C(=O)O)CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO5", + "mw": 313.39, + "polararea": 103.7, + "xlogp": 2.42, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "O=C(O)C(=O)CCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O6", + "mw": 188.13, + "polararea": 108.74, + "xlogp": -0.54, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CN(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": -0.52, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CCCCC(CO)N(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 98.07, + "xlogp": 1.2, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCCC1=C(C(OCCOCC(OCCOC)C(=O)O)C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O9", + "mw": 348.35, + "polararea": 124.05, + "xlogp": 0.63, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O5", + "mw": 274.32, + "polararea": 106.94, + "xlogp": 0.15, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)CC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 94.83, + "xlogp": 0.82, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CC(CC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 106.1, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCCC(=O)N(C)CCCC(COCCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 113.37, + "xlogp": 1.62, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCCC(C=O)=C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O6", + "mw": 230.22, + "polararea": 100.9, + "xlogp": 0.82, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CCNCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": -0.62, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.5, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(C)OCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO7", + "mw": 277.27, + "polararea": 139.31, + "xlogp": -0.62, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "O=C(O)CCOCCCCCCCOCCOC(CO)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O8", + "mw": 364.44, + "polararea": 122.52, + "xlogp": 1.69, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 19 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCNC(CC(=O)O)=C1CCCC(CO)(CC(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO5", + "mw": 313.39, + "polararea": 106.86, + "xlogp": 2.13, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)CCCCCOCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.08, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 104.06, + "xlogp": 2.29, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCCC(NC(=O)CCC(=O)NCCC=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26N2O7", + "mw": 358.39, + "polararea": 149.87, + "xlogp": 0.32, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(C=CC(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O4", + "mw": 184.19, + "polararea": 74.6, + "xlogp": 1.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCOCCCCCCOCCC(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O7", + "mw": 320.38, + "polararea": 102.29, + "xlogp": 1.93, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCOCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.81, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "Cc1c(OCCOC(C)C(=O)O)cc2ccccc2c1OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H20O7", + "mw": 348.35, + "polararea": 102.29, + "xlogp": 2.48, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C)N(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO4", + "mw": 175.18, + "polararea": 77.84, + "xlogp": -0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "COCCNC(=O)COOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO8", + "mw": 253.21, + "polararea": 131.39, + "xlogp": -1.52, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCC(C)(C)NCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 1.33, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(O)(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 115.06, + "xlogp": -0.75, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CC(C=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 111.9, + "xlogp": -0.5, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCNC(COCCOCC(N)C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O6", + "mw": 278.3, + "polararea": 131.11, + "xlogp": -1.12, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)C(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCN(CC)C(C(=O)O)=C(C(=O)O)c1cccc(CNC)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O4", + "mw": 306.36, + "polararea": 89.87, + "xlogp": 1.63, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CC(=NCCC(=O)O)NC(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O4", + "mw": 216.24, + "polararea": 98.99, + "xlogp": 0.33, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCCCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.86, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CC(CCOCCCN1CC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 86.84, + "xlogp": 0.66, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCOC(CC)=C(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.66, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "COC(C(=O)O)C(CC(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.83, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CC(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "COCCCCCCNCCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.34, + "polararea": 95.86, + "xlogp": 1.35, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "COCCNC(C)OCCOC(COCC(=O)O)(C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO9", + "mw": 367.4, + "polararea": 132.78, + "xlogp": -0.44, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 16 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CCCN(C(=O)O)N(C(=O)O)C1CCCC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O4", + "mw": 230.26, + "polararea": 81.08, + "xlogp": 2.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "O=C(O)NCCCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "CC(CCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": 0.36, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(C)(O)C(CN1CCC(C(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 98.07, + "xlogp": 0.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(O)CN(CCCCCC(=O)O)C(C)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO7", + "mw": 335.4, + "polararea": 116.53, + "xlogp": 0.78, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCCCC(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(=O)CCOC(=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O7", + "mw": 232.19, + "polararea": 117.97, + "xlogp": -0.32, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCC(OC(=O)CC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNC(C(=O)O)C(C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.02, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CC(=O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO5", + "mw": 299.37, + "polararea": 94.91, + "xlogp": 1.63, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCCC(NC(C)=CC(O)C(=O)O)C(CCC)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33NO6", + "mw": 359.46, + "polararea": 116.09, + "xlogp": 2.39, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCOCCOCCN(C)C1(C(=O)O)CCN(CCCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32N2O6", + "mw": 360.45, + "polararea": 99.54, + "xlogp": 0.76, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCN(CCC(=O)O)C(=C(OC)OCC(=O)O)C(C)(C)CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO6", + "mw": 317.38, + "polararea": 96.3, + "xlogp": 2.14, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCCC(C(=O)O)(C(=O)O)C(O)C=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 111.9, + "xlogp": -0.11, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(C)(C(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 106.1, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCN(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O6", + "mw": 306.36, + "polararea": 121.54, + "xlogp": -0.39, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCNCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 112.93, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC=C(CNC)C(C)(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 86.63, + "xlogp": 1.11, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CCNN(C)CCOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16N2O5", + "mw": 208.21, + "polararea": 99.1, + "xlogp": -0.16, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O6", + "mw": 248.27, + "polararea": 104.06, + "xlogp": 0.73, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O6", + "mw": 276.33, + "polararea": 93.06, + "xlogp": 1.92, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "COC(C)=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 83.83, + "xlogp": 0.86, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCN(CC)C(C)=C(C(=O)C(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18N2O5", + "mw": 258.27, + "polararea": 120.93, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "CCCCC(NC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO5", + "mw": 203.19, + "polararea": 103.7, + "xlogp": -0.17, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCOCCOC(OC(=O)O)C(CCC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": 0.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 123.93, + "xlogp": -0.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCN(CC(=O)O)CC(=O)NCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O5", + "mw": 302.37, + "polararea": 106.94, + "xlogp": 0.93, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223441_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223441_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..f4e000f2b0b10705dc8ca90d1b6230bfbbcb6c31 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223441_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,C=C(CCCCCOC)NC(=C(O)CC)C(C(=O)O)C(=O)O,315.37,2.26,116.09,4,12 +1,1,CC(C)CC(CO)C(CC(=O)O)CC(=O)O,232.28,1.21,94.83,3,8 +2,0,C.C=CNC(=O)O.O=CO,149.15,0.73,86.63,3,1 +3,0,,0.0,0.0,0.0,0,0 +4,1,CCC(=O)OCC(CC(O)(CO)C(=O)O)OCC(=O)O,294.26,-1.39,150.59,4,10 +5,1,CCCCCCCC1(CCNC(=O)C(=O)O)CC(C(=O)O)C1,313.39,2.42,103.7,3,10 +6,1,O=C(O)C(=O)CCCC(=O)C(=O)O,188.13,-0.54,108.74,2,6 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +9,1,CCCCN(CC)C(C(=O)O)C(=O)O,203.24,0.65,77.84,2,7 +10,1,CN(CCC(=O)O)CC(=O)O,161.16,-0.52,77.84,2,5 +11,0,CCCCC(CO)N(C(=O)O)C(=O)O,205.21,1.2,98.07,3,5 +12,0,CCCC1=C(C(OCCOCC(OCCOC)C(=O)O)C(=O)O)O1,348.35,0.63,124.05,2,15 +13,1,CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O,274.32,0.15,106.94,3,10 +14,1,CCC(C(=O)O)C(C)CC(CO)C(=O)O,218.25,0.82,94.83,3,7 +15,0,CC(CC(=O)O)C(=O)O.O,150.13,-0.64,106.1,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +18,1,CCCC(=O)N(C)CCCC(COCCOCCC(=O)O)CC(=O)O,361.44,1.62,113.37,2,16 +19,1,CCCCC(C=O)=C(OCC(=O)O)C(=O)O,230.22,0.82,100.9,2,8 +20,0,CCNCC(=O)O.O=CO,149.15,-0.62,86.63,3,3 +21,1,O=C(O)CCCCCCC(=O)O,174.2,1.5,74.6,2,7 +22,1,CC(C)OCCCC(C(=O)O)C(=O)O,204.22,0.98,83.83,2,7 +23,1,CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO,277.27,-0.62,139.31,4,10 +24,1,O=C(O)CCOCCCCCCCOCCOC(CO)CCC(=O)O,364.44,1.69,122.52,3,19 +25,0,,0.0,0.0,0.0,0,0 +26,1,CCNC(CC(=O)O)=C1CCCC(CO)(CC(=O)O)CCC1,313.39,2.13,106.86,4,7 +27,1,O=C(O)CCCCCOCCC(=O)CC(=O)O,246.26,1.08,100.9,2,11 +28,1,CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O,304.38,2.29,104.06,3,13 +29,1,CCCCC(NC(=O)CCC(=O)NCCC=O)C(CC(=O)O)C(=O)O,358.39,0.32,149.87,4,14 +30,1,CCC(C=CC(=O)O)=C(C)C(=O)O,184.19,1.44,74.6,2,4 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCOCCCCCCOCCC(OCCC(=O)O)C(=O)O,320.38,1.93,102.29,2,16 +33,1,CCOCC(CCOC(=O)O)C(=O)O,206.19,0.81,93.06,2,7 +34,1,Cc1c(OCCOC(C)C(=O)O)cc2ccccc2c1OCC(=O)O,348.35,2.48,102.29,2,9 +35,1,CC(C)N(C)C(C(=O)O)C(=O)O,175.18,-0.14,77.84,2,4 +36,0,COCCNC(=O)COOCC(=O)O.O=CO,253.21,-1.52,131.39,3,8 +37,1,CCC(C)(C)NCCCC(C(=O)O)C(=O)O,231.29,1.33,86.63,3,8 +38,1,CCC(CC(=O)O)C(O)(O)C(=O)O,192.17,-0.75,115.06,4,5 +39,1,CC(C=O)C(CC(=O)O)C(=O)O,174.15,-0.0,91.67,2,5 +40,1,O=C(O)CCC(CO)CC(=O)C(=O)O,204.18,-0.5,111.9,3,7 +41,1,CCNC(COCCOCC(N)C(=O)O)CC(=O)O,278.3,-1.12,131.11,4,12 +42,0,CC(=O)C(=O)O.CC(=O)O,148.11,-0.25,91.67,2,1 +43,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +44,1,CCN(CC)C(C(=O)O)=C(C(=O)O)c1cccc(CNC)c1,306.36,1.63,89.87,3,8 +45,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +46,1,CC(=NCCC(=O)O)NC(C)CC(=O)O,216.24,0.33,98.99,3,6 +47,1,CCCCCC(O)(CC(=O)O)C(=O)O,204.22,0.86,94.83,3,7 +48,1,O=C(O)CC(CCOCCCN1CC1)CC(=O)O,259.3,0.66,86.84,2,11 +49,0,CC(=O)O.CCCC(=O)O,148.16,0.96,74.6,2,2 +50,1,CCCOC(CC)=C(C)C(CCC(=O)O)C(=O)O,258.31,2.66,83.83,2,9 +51,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +52,1,COC(C(=O)O)C(CC(=O)O)C(C)C,204.22,0.83,83.83,2,6 +53,1,CC(C)(CC(=O)O)CC(=O)O,160.17,0.96,74.6,2,4 +54,1,CCCCCCCC(CC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,CC(O)C(CC(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +56,1,COCCCCCCNCCC(C)(C(=O)O)C(=O)O,275.34,1.35,95.86,3,12 +57,1,COCCNC(C)OCCOC(COCC(=O)O)(C(=O)O)C(C)OC,367.4,-0.44,132.78,3,16 +58,0,CCCN(C(=O)O)N(C(=O)O)C1CCCC1,230.26,2.21,81.08,2,3 +59,0,O=C(O)NCCCCC(O)C(=O)O,191.18,-0.13,106.86,4,6 +60,0,CC(CCNC(=O)O)C(=O)O,161.16,0.36,86.63,3,4 +61,1,CC(C)(O)C(CN1CCC(C(=O)O)CC1)C(=O)O,259.3,0.25,98.07,3,5 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CC.O=CO.O=CO,152.19,1.45,74.6,2,0 +64,1,COCC(O)CN(CCCCCC(=O)O)C(C)OCCC(=O)O,335.4,0.78,116.53,3,15 +65,1,CCCCC(CCCC(=O)O)CC(=O)O,216.28,2.52,74.6,2,9 +66,1,CC(=O)CCOC(=O)C(CC(=O)O)C(=O)O,232.19,-0.32,117.97,2,7 +67,1,CCC(OC(=O)CC(N)C(=O)O)C(=O)O,219.19,-0.81,126.92,3,6 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNC(C(=O)O)C(C)C(C)C(=O)O,189.21,0.02,86.63,3,5 +70,1,CC(=O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1,299.37,1.63,94.91,2,6 +71,1,CCCCC(NC(C)=CC(O)C(=O)O)C(CCC)CCOCC(=O)O,359.46,2.39,116.09,4,15 +72,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +73,1,CCOCCOCCN(C)C1(C(=O)O)CCN(CCCC(=O)O)CC1,360.45,0.76,99.54,2,13 +74,1,CCN(CCC(=O)O)C(=C(OC)OCC(=O)O)C(C)(C)CC,317.38,2.14,96.3,2,11 +75,1,CCCCC(C(=O)O)(C(=O)O)C(O)C=O,218.2,-0.11,111.9,3,7 +76,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +77,0,CC(C)(C(=O)O)C(=O)O.O,150.13,-0.64,106.1,2,2 +78,1,CCCN(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C,306.36,-0.39,121.54,4,11 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,CCCNCCOC(=O)O.O=CC(=O)O,221.21,-0.05,112.93,3,6 +81,1,CC=C(CNC)C(C)(CC(=O)O)CC(=O)O,229.28,1.11,86.63,3,7 +82,0,CCNN(C)CCOC(=O)O.O=CO,208.21,-0.16,99.1,3,5 +83,1,O=C(O)C(CCCCCCOCCO)C(=O)O,248.27,0.73,104.06,3,11 +84,1,CCCCCCC(C(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,0,C.NC(CC(=O)O)C(=O)O,149.15,-0.49,100.62,3,3 +87,1,CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O,276.33,1.92,93.06,2,11 +88,1,COC(C)=C(CCC(=O)O)C(=O)O,188.18,0.86,83.83,2,5 +89,1,O=C(O)C(C(=O)O)C1CCC1,158.15,0.57,74.6,2,3 +90,1,CCN(CC)C(C)=C(C(=O)C(=O)O)C(N)C(=O)O,258.27,-0.33,120.93,3,7 +91,1,CCCCC(NC(=O)C(=O)O)C(=O)O,203.19,-0.17,103.7,3,5 +92,1,CCOCCOC(OC(=O)O)C(CCC(=O)O)OC,280.27,0.94,111.52,2,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O,247.25,-0.42,123.93,4,8 +95,0,,0.0,0.0,0.0,0,0 +96,1,CCC(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCC(CC)C(C(=O)O)C(C)(C)C(=O)O,216.28,2.23,74.6,2,6 +99,1,CCN(CC(=O)O)CC(=O)NCCCCCCCC(=O)O,302.37,0.93,106.94,3,13 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223451_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223451_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7865ddb1c543567831a80c8b034ef2347088fc40 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223451_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "C.CCCCCCCCCC(CO)OC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H32O3", + "mw": 236.4, + "polararea": 60.96, + "xlogp": 2.95, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.C.CC.CN.O=CCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO2", + "mw": 153.27, + "polararea": 63.32, + "xlogp": 1.05, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "C.C.C=CC=CC=CCO.CC1=NC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO", + "mw": 197.32, + "polararea": 32.59, + "xlogp": 3.01, + "heavycnt": 14, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "COCCON1COc2cc(ccc2OC)C(CN)O1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20N2O5", + "mw": 284.31, + "polararea": 75.41, + "xlogp": 0.86, + "heavycnt": 20, + "hbonddonor": 1, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.C=CCC1CNC(=C)C1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17N", + "mw": 139.24, + "polararea": 12.03, + "xlogp": 2.32, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.C.CC=CCNCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25N", + "mw": 147.31, + "polararea": 12.03, + "xlogp": 3.08, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "C.C=CNCCCCN.N=N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20N4", + "mw": 160.27, + "polararea": 85.75, + "xlogp": 1.69, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "C#CCNC(=O)CCC1(CCCC)CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO", + "mw": 207.32, + "polararea": 29.1, + "xlogp": 2.49, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.C.C=O.CC.O=CCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O3", + "mw": 152.23, + "polararea": 54.37, + "xlogp": 1.29, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CC1CN1C.CCC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO", + "mw": 149.28, + "polararea": 34.51, + "xlogp": 1.55, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.CCC(N)=O.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO2", + "mw": 153.27, + "polararea": 63.32, + "xlogp": 1.4, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.C.C.CC(C)C.CCCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H33NO", + "mw": 183.38, + "polararea": 57.52, + "xlogp": 3.1, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCNOCC.CCNCO.N=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23N3O3", + "mw": 209.29, + "polararea": 94.44, + "xlogp": 0.81, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C=COCCCCCCN.CCCCC=O.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30N2O2", + "mw": 246.39, + "polararea": 87.32, + "xlogp": 3.2, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.C1CCCC2CCCCC2CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26", + "mw": 182.35, + "polararea": 0.0, + "xlogp": 4.78, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC1CCNC2(N)CCC12", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2", + "mw": 140.23, + "polararea": 38.05, + "xlogp": 0.68, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CCOCCCCCCOC(=O)C(CCO)OCCOCC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32O6", + "mw": 320.43, + "polararea": 74.22, + "xlogp": 1.93, + "heavycnt": 22, + "hbonddonor": 1, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CC.CC=O.CCCCC.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H27NO", + "mw": 177.33, + "polararea": 43.09, + "xlogp": 3.0, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "C.C=C1C2CCCOCCOCC2N1C.CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H29NO2", + "mw": 243.39, + "polararea": 21.7, + "xlogp": 2.92, + "heavycnt": 17, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "C.C.CC12CC1CN2C=O.CC=O.CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO3", + "mw": 233.35, + "polararea": 57.61, + "xlogp": 1.71, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.C.CCC.CCCN(C)CC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H33NO", + "mw": 195.39, + "polararea": 34.74, + "xlogp": 3.21, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "C.C.CCC.CCCC(C)=O.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H29NO", + "mw": 179.35, + "polararea": 52.07, + "xlogp": 4.23, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "COC.O=CNCCCCCCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO3", + "mw": 205.3, + "polararea": 58.56, + "xlogp": 0.94, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CCCC1=C(O)C(C)C(C)CC1.CCCCC.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H37NO", + "mw": 271.49, + "polararea": 46.25, + "xlogp": 5.44, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CCCCN.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO3", + "mw": 151.21, + "polararea": 83.55, + "xlogp": 0.05, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CC.CCCCC(C)OO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O2", + "mw": 148.25, + "polararea": 29.46, + "xlogp": 3.08, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "C.CCCCCCCc1c[nH][nH]1.CNOCCCOCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H37N3O3", + "mw": 319.49, + "polararea": 82.3, + "xlogp": 3.03, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C.CCCCCCCNC(O)CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H29NO", + "mw": 203.37, + "polararea": 32.26, + "xlogp": 3.3, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "C.CC.CCCO.CNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO", + "mw": 151.29, + "polararea": 32.26, + "xlogp": 1.89, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CC(C)CCC=C(CO)C(C)C.CNCCNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H34N2O", + "mw": 258.45, + "polararea": 44.29, + "xlogp": 2.42, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CC.CCCCC.N.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28N2", + "mw": 152.33, + "polararea": 70.0, + "xlogp": 4.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C=NNCCCOC1(O)CC12CO2", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H18N2O3", + "mw": 202.25, + "polararea": 66.38, + "xlogp": 0.1, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CCC(=O)CC=C(N)CC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO2", + "mw": 159.23, + "polararea": 74.59, + "xlogp": 0.78, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "CCCCCOC1C2COCCC(CCCCC)C21", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O2", + "mw": 268.44, + "polararea": 18.46, + "xlogp": 4.42, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C#CC(O)=C(O)CCCCOCCN.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 95.94, + "xlogp": 0.7, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC.CC.CCCCCCNN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30N2O", + "mw": 194.36, + "polararea": 69.55, + "xlogp": 2.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.C.C.CCC.CNC.O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H31NO2", + "mw": 173.34, + "polararea": 75.03, + "xlogp": 1.51, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C.CCC.CCCNC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28N2O", + "mw": 168.32, + "polararea": 78.53, + "xlogp": 2.01, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC.CCC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H27NO", + "mw": 153.31, + "polararea": 66.5, + "xlogp": 3.2, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C.CCC(O)CCOCCOCCOCCN.CCC1CC1=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H37NO5", + "mw": 335.49, + "polararea": 91.01, + "xlogp": 1.78, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "C.C.C=CC(=CC(=C)CCNC)CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H29N", + "mw": 211.39, + "polararea": 12.03, + "xlogp": 4.34, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 7 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C=C.C=CC(=C)N(N)C(=O)CCOCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N3O2", + "mw": 213.28, + "polararea": 81.58, + "xlogp": 0.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.C.COOCCCNCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H27NO2", + "mw": 193.33, + "polararea": 30.49, + "xlogp": 2.47, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.CCCCC(=O)N1CC1CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO", + "mw": 171.28, + "polararea": 20.08, + "xlogp": 2.43, + "heavycnt": 12, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "C.C.C.CCC.CCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H28O", + "mw": 152.32, + "polararea": 9.23, + "xlogp": 3.98, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.C.CCNNNC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H24N4O", + "mw": 156.27, + "polararea": 102.59, + "xlogp": -0.16, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCCCC1CCCCC(=O)N1OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO2", + "mw": 213.32, + "polararea": 29.54, + "xlogp": 2.9, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CC.CCC=CC1(C(=O)OC)CN1.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22N2O2", + "mw": 202.3, + "polararea": 83.24, + "xlogp": 1.66, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "C.C.C.CC.CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30", + "mw": 150.35, + "polararea": 0.0, + "xlogp": 4.99, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.CCC.N.NC(N)O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H23N3O2", + "mw": 157.26, + "polararea": 138.77, + "xlogp": -0.43, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CCCCCCCCCC=O.NOCCOCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31NO4", + "mw": 277.4, + "polararea": 81.78, + "xlogp": 2.21, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.C=NCCC.CC.CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H27N", + "mw": 161.33, + "polararea": 12.36, + "xlogp": 4.18, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.C.C=C(C)N=NN.CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23N3", + "mw": 161.29, + "polararea": 50.74, + "xlogp": 3.53, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CN1CCN(C)C2(Cc3nnn4c3C(=O)C(C)(CC4)C2)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H23N5O", + "mw": 289.38, + "polararea": 54.26, + "xlogp": 0.43, + "heavycnt": 21, + "hbonddonor": 0, + "hbondacc": 5, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223451_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223451_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..70cdff773569f11bee2c668735980ece8d47b31b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223451_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,C.CCCCCCCCCC(CO)OC.O,236.4,2.95,60.96,1,10 +2,0,C.C.CC.CN.O=CCO,153.27,1.05,63.32,2,1 +3,0,C.C.C=CC=CC=CCO.CC1=NC1,197.32,3.01,32.59,1,3 +4,0,COCCON1COc2cc(ccc2OC)C(CN)O1,284.31,0.86,75.41,1,6 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,C.C=CCC1CNC(=C)C1,139.24,2.32,12.03,1,2 +8,0,C.C.C.CC=CCNCC,147.31,3.08,12.03,1,3 +9,0,,0.0,0.0,0.0,0,0 +10,0,C.C=CNCCCCN.N=N,160.27,1.69,85.75,4,5 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,C#CCNC(=O)CCC1(CCCC)CC1,207.32,2.49,29.1,1,7 +15,0,,0.0,0.0,0.0,0,0 +16,0,C.C.C=O.CC.O=CCO,152.23,1.29,54.37,1,1 +17,0,C.CC1CN1C.CCC.O,149.28,1.55,34.51,0,0 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.C.C.CCC(N)=O.CO,153.27,1.4,63.32,2,1 +21,0,C.C.C.CC(C)C.CCCN.O,183.38,3.1,57.52,1,1 +22,0,CCCNOCC.CCNCO.N=O,209.29,0.81,94.44,4,6 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,,0.0,0.0,0.0,0,0 +26,0,,0.0,0.0,0.0,0,0 +27,0,C=COCCCCCCN.CCCCC=O.N,246.39,3.2,87.32,2,10 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,C.C1CCCC2CCCCC2CC1,182.35,4.78,0.0,0,0 +31,0,CC1CCNC2(N)CCC12,140.23,0.68,38.05,2,0 +32,0,CCOCCCCCCOC(=O)C(CCO)OCCOCC,320.43,1.93,74.22,1,16 +33,0,,0.0,0.0,0.0,0,0 +34,0,,0.0,0.0,0.0,0,0 +35,0,CC.CC=O.CCCCC.CN,177.33,3.0,43.09,1,2 +36,0,C.C=C1C2CCCOCCOCC2N1C.CC,243.39,2.92,21.7,0,0 +37,0,C.C.CC12CC1CN2C=O.CC=O.CCO,233.35,1.71,57.61,1,1 +38,0,C.C.CCC.CCCN(C)CC.O,195.39,3.21,34.74,0,3 +39,0,C.C.CCC.CCCC(C)=O.N,179.35,4.23,52.07,1,2 +40,0,COC.O=CNCCCCCCCO,205.3,0.94,58.56,2,8 +41,0,CCCC1=C(O)C(C)C(C)CC1.CCCCC.CN,271.49,5.44,46.25,2,4 +42,0,CCCCN.CO.O=CO,151.21,0.05,83.55,3,2 +43,0,CC.CCCCC(C)OO,148.25,3.08,29.46,1,4 +44,0,C.CCCCCCCc1c[nH][nH]1.CNOCCCOCCO,319.49,3.03,82.3,4,13 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,C.CCCCCCCNC(O)CCC,203.37,3.3,32.26,2,9 +48,0,,0.0,0.0,0.0,0,0 +49,0,C.CC.CCCO.CNC,151.29,1.89,32.26,2,1 +50,0,CC(C)CCC=C(CO)C(C)C.CNCCNC,258.45,2.42,44.29,3,8 +51,0,C.CC.CCCCC.N.N,152.33,4.18,70.0,2,2 +52,0,C.C=NNCCCOC1(O)CC12CO2,202.25,0.1,66.38,2,6 +53,0,CCC(=O)CC=C(N)CC.O,159.23,0.78,74.59,1,4 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,CCCCCOC1C2COCCC(CCCCC)C21,268.44,4.42,18.46,0,9 +57,0,,0.0,0.0,0.0,0,0 +58,0,C#CC(O)=C(O)CCCCOCCN.CO,231.29,0.7,95.94,4,7 +59,0,CC.CC.CCCCCCNN.O,194.36,2.26,69.55,2,5 +60,0,C.C.C.CCC.CNC.O.O,173.34,1.51,75.03,1,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,C.CCC.CCCNC.N.O,168.32,2.01,78.53,2,2 +63,0,CC.CCC.CCC.N.O,153.31,3.2,66.5,1,0 +64,0,C.CCC(O)CCOCCOCCOCCN.CCC1CC1=O,335.49,1.78,91.01,2,13 +65,0,C.C.C=CC(=CC(=C)CCNC)CCC,211.39,4.34,12.03,1,7 +66,0,,0.0,0.0,0.0,0,0 +67,0,C=C.C=CC(=C)N(N)C(=O)CCOCN,213.28,0.51,81.58,2,6 +68,0,,0.0,0.0,0.0,0,0 +69,0,C.C.COOCCCNCC(C)C,193.33,2.47,30.49,1,7 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,C.CCCCC(=O)N1CC1CC,171.28,2.43,20.08,0,4 +73,0,,0.0,0.0,0.0,0,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,C.C.C.CCC.CCOC,152.32,3.98,9.23,0,1 +77,0,C.C.CCNNNC.N.O,156.27,-0.16,102.59,4,3 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,CCCCCC1CCCCC(=O)N1OC,213.32,2.9,29.54,0,5 +81,0,,0.0,0.0,0.0,0,0 +82,0,CC.CCC=CC1(C(=O)OC)CN1.N,202.3,1.66,83.24,2,3 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,C.C.C.CC.CCC(C)C,150.35,4.99,0.0,0,1 +86,0,C.CCC.N.NC(N)O.O,157.26,-0.43,138.77,4,0 +87,0,CCCCCCCCCC=O.NOCCOCCO,277.4,2.21,81.78,2,13 +88,0,,0.0,0.0,0.0,0,0 +89,0,C.C=NCCC.CC.CCC,161.33,4.18,12.36,0,2 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,C.C.C=C(C)N=NN.CCC,161.29,3.53,50.74,1,1 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,CN1CCN(C)C2(Cc3nnn4c3C(=O)C(C)(CC4)C2)C1,289.38,0.43,54.26,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223456_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223456_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7971a1c1c6b8504ca6a8a5f1d0858e57f70e60b7 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223456_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "Cc1c(NCC(=O)O)cccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H11NO4", + "mw": 209.2, + "polararea": 86.63, + "xlogp": 1.19, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "COc1c(CNC(=O)C(=O)O)cccc1Cc1ccccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H17NO6", + "mw": 343.34, + "polararea": 112.93, + "xlogp": 1.68, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "CCCCC1CCN(C(=O)O)CC1N(C(=O)O)c1ccc(F)c(F)c1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H22F2N2O4", + "mw": 356.37, + "polararea": 81.08, + "xlogp": 4.01, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCCC(CC(C)C)(C(=O)O)C(=O)NCC(=O)N(CC)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26N2O7", + "mw": 358.39, + "polararea": 141.08, + "xlogp": 0.48, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "C=CC(OC(C=CC(=O)O)C(CC(=O)O)OCCCC)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H26O8", + "mw": 358.39, + "polararea": 130.36, + "xlogp": 1.95, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CC(C)(CCc1csc(NCC2(CC(=O)O)CCCCC2)n1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H28N2O4S", + "mw": 368.5, + "polararea": 99.52, + "xlogp": 4.02, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CN(CCCc1cccc(CNCC(=O)O)c1)CCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H28N2O5", + "mw": 352.43, + "polararea": 110.1, + "xlogp": 0.95, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "O=Nc1c(NS(=O)(=O)c2cccc(O)c2)cc(C(=O)O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H10N2O8S", + "mw": 366.31, + "polararea": 170.43, + "xlogp": 1.99, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "C=C(CC(O)C1=C(CCCc2cc(C(=O)O)on2)CCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 120.86, + "xlogp": 2.96, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "O=C(O)CC(CC1C=CN=CC=CC(=O)CCS1(=O)=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO7S", + "mw": 343.36, + "polararea": 138.17, + "xlogp": 0.45, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "COC(=O)c1cccc(C(C(=O)O)=C(CC2=CCCC2)C(=O)O)c1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H18O7", + "mw": 346.34, + "polararea": 121.13, + "xlogp": 2.6, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CNC(=O)COc1ccccc1C(OC)C(C)(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H23NO7", + "mw": 353.37, + "polararea": 122.16, + "xlogp": 1.45, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "O=C(O)CC(Oc1ccc2cc1c1c3sc(nc23)=CC(=O)N1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H10N2O6S", + "mw": 358.33, + "polararea": 125.82, + "xlogp": 1.21, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CC(CC(CCC(O)C=O)C1CCC(CC(=O)O)C(C)C1=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H28O7", + "mw": 356.42, + "polararea": 128.97, + "xlogp": 1.76, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "COc1ccc(S(O)(O)c2cc(C(=O)O)c(OC)cc2C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H16O8S", + "mw": 368.36, + "polararea": 133.52, + "xlogp": 3.27, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(Oc1cccc(C(=O)NC(C)(C)C(=O)O)c1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO6", + "mw": 295.29, + "polararea": 112.93, + "xlogp": 1.13, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=O)NC(=O)NC(=O)c1cccc(C(CC(=O)O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H14N2O7", + "mw": 322.27, + "polararea": 149.87, + "xlogp": 0.32, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "Cc1ccc(Oc2ccccc2)c(-c2c(C(=O)O)csc2C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H14O5S", + "mw": 354.38, + "polararea": 83.83, + "xlogp": 4.91, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "COCCC(=O)N1c2cc3ccc2C12C=CC(C(=O)O)=CC32C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H15NO6", + "mw": 341.32, + "polararea": 104.14, + "xlogp": 1.18, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "O=C(O)c1ccc(C=C2C(=O)c3ccc(C(=O)O)cc3[N+]2([O-])O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H11NO7", + "mw": 341.28, + "polararea": 134.96, + "xlogp": 2.51, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "N=C(NC(CCNO)C(=O)O)C(CCC(=O)O)N(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N4O9", + "mw": 364.31, + "polararea": 220.58, + "xlogp": -1.33, + "heavycnt": 25, + "hbonddonor": 8, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "COc1cc(-c2cccc(C(=O)O)c2C(=O)O)c2nc(N)cnc2c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H13N3O5", + "mw": 339.31, + "polararea": 135.63, + "xlogp": 2.28, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "CCC1(C)C=CC1(C(=O)O)C1=CC=C1c1cc(O)cc(O)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H18O6", + "mw": 342.35, + "polararea": 115.06, + "xlogp": 3.18, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "CC(C)(O)C(C=O)C1(C)C(O)CCC2(C)CC(OC(=O)O)(C(=O)O)C21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H26O8", + "mw": 358.39, + "polararea": 141.36, + "xlogp": 1.28, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "COCC(CC(CCC(=O)O)C(C)NCCCCC(=O)OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 122.16, + "xlogp": 1.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "O=C(O)CSC1=CC2=C(C(=O)O)CC2(O)C=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H10O5S", + "mw": 254.26, + "polararea": 94.83, + "xlogp": 0.77, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(O)(CC(O)(C(=O)O)C(C)O)C1OC=CC=C(O)C=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 164.75, + "xlogp": 0.08, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "O=Cc1c(O)c(CC(=O)O)c2cc(C(=O)O)c(=O)oc2c1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H10O10", + "mw": 350.24, + "polararea": 179.41, + "xlogp": 0.26, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CC(NC(=O)c1cc(OC(=O)O)ccc1NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H14N2O8", + "mw": 326.26, + "polararea": 162.26, + "xlogp": 0.44, + "heavycnt": 23, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "O=C(O)C(=CO)C(=O)c1ccc(C(=O)O)c(-c2ccccc2)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H12O6", + "mw": 312.28, + "polararea": 111.9, + "xlogp": 2.76, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "O=C(O)CC(S)=c1ccc2c(c1)C=2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H8O4S", + "mw": 236.25, + "polararea": 74.6, + "xlogp": -0.2, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CC(C)C(O)CCCC(CC(=O)O)NC(=O)CC(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O6", + "mw": 318.37, + "polararea": 149.95, + "xlogp": -0.06, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "COC12C=CC1=CC2(OC)C(CCCC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O6", + "mw": 310.35, + "polararea": 93.06, + "xlogp": 1.86, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCC1=CN(CCCO)C(CCCC(=O)O)(C(=O)O)C(CO)=CC=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H27NO6", + "mw": 353.42, + "polararea": 118.3, + "xlogp": 1.53, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "O=C(O)C1CC23C(F)=CC4(C=C2C1C3C(=O)O)Oc1cc4ccc1F", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H12F2O5", + "mw": 346.29, + "polararea": 83.83, + "xlogp": 2.63, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "Cc1cc(C(O)C(O)(CC(C)C)C(=O)O)c2c(C)c(C(=O)O)cn2c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 119.47, + "xlogp": 2.15, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CC1=CC(=C(CC(S)C(=O)O)OC=N)C=C(CO)C(C(=O)O)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H17NO6S", + "mw": 339.37, + "polararea": 127.91, + "xlogp": 1.53, + "heavycnt": 23, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CCC(OO)OC(COC(O)(C(=O)O)C(OO)OC(=O)O)C(O)C=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C11H18O14", + "mw": 374.25, + "polararea": 218.74, + "xlogp": -1.54, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 12, + "rotbonds": 13 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "COc1cc(C(=O)O)ccc1OC(C)c1ccc(C(=O)O)cc1F", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H15FO6", + "mw": 334.3, + "polararea": 93.06, + "xlogp": 3.37, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCCC1CCC(C2OC(CO)C(CO)O2)C1(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O8", + "mw": 360.4, + "polararea": 133.52, + "xlogp": 0.84, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CCCC(CC(C)(OC(N)=O)OC(=O)CCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O8", + "mw": 362.38, + "polararea": 179.24, + "xlogp": 0.81, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)COC(=O)COCCC(C(=O)O)c1ccc2c(c1)OCCO2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H18O9", + "mw": 354.31, + "polararea": 128.59, + "xlogp": 0.66, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "COC1=CC(=O)C(OC)=C1.O=C(O)C=CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H14O7", + "mw": 270.24, + "polararea": 110.13, + "xlogp": 0.73, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCCCCN1CCN2C=CC=C(OC)C2=CC(C(=O)O)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26N2O5", + "mw": 350.42, + "polararea": 90.31, + "xlogp": 1.89, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "Cn1c(CC=O)c2c(c1CC(=O)O)C2=CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H11NO5", + "mw": 249.22, + "polararea": 96.6, + "xlogp": 0.22, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CCC1(C(=O)O)NC2=C(OC)C=C2C2(C=C2)N(C(CS)C(=O)O)C1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H18N2O6S", + "mw": 366.4, + "polararea": 116.17, + "xlogp": 0.14, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "O=C(O)CNC(=O)c1cc(=O)oc2c(CO)c(C(=O)O)cc(CO)c12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H13NO9", + "mw": 351.27, + "polararea": 174.37, + "xlogp": -0.71, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CC(C(=O)CCCC=CC(=O)OCC(O)C(=O)O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H20O10", + "mw": 360.32, + "polararea": 175.5, + "xlogp": -0.31, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCCC(C(=O)O)N(CC(=O)O)C(F)(F)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15F2NO6", + "mw": 283.23, + "polararea": 115.14, + "xlogp": 0.69, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "Cc1ccc(C2(O)C=C(C(=O)C(=O)O)C3(C(C)(C)C(=O)O)C=C23)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H18O6", + "mw": 342.35, + "polararea": 111.9, + "xlogp": 1.81, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "COC(=O)C(C)NC(=O)N(CCc1ccc(C(=O)O)cc1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 133.24, + "xlogp": 0.58, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OCCCCCCCCC(=O)O)OC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O8", + "mw": 364.44, + "polararea": 133.52, + "xlogp": 1.77, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "O=C(O)C1=CC=C2OC(NS(=O)(=O)c3cccs3)(C(=O)O)C=C2CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H13NO7S2", + "mw": 383.4, + "polararea": 130.0, + "xlogp": 1.45, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "Cc1c(CCNC(=O)c2ccc(C(=O)O)cc2)cccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H17NO5", + "mw": 327.34, + "polararea": 103.7, + "xlogp": 2.36, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "N#Cc1cccc(COc2cc(C=CC(=O)O)cc(C(=O)O)c2O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H13NO6", + "mw": 339.3, + "polararea": 127.85, + "xlogp": 2.64, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CN(C)CC(CC(CC(=O)O)C1=CC=C1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H19NO4", + "mw": 253.3, + "polararea": 77.84, + "xlogp": 1.23, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCCN(C(=O)CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 111.98, + "xlogp": -0.69, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "O=C(O)Cc1cc(O)cc(C(=O)OCC(C(=O)O)C(=O)O)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H12O11", + "mw": 356.24, + "polararea": 195.73, + "xlogp": -0.34, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "Cn1sc2c(C(=O)NC3CC(CC(=O)O)(C(=O)O)C3)cccc2c1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H16N2O6S", + "mw": 364.38, + "polararea": 125.7, + "xlogp": 1.04, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CN(C1CCC(CC(=O)O)CC1)C(C(=O)NCCC(=O)O)C(C)(C)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O6", + "mw": 358.44, + "polararea": 127.17, + "xlogp": 0.68, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC1=COC(Cc2cccc(C(=O)O)c2)(NC=O)C(C(=O)O)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H15NO6", + "mw": 317.3, + "polararea": 112.93, + "xlogp": 1.31, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCC(C)C(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CS(=O)(=O)C(C(=O)O)C1(CO)C=C(C(=O)O)C=CO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H12O8S", + "mw": 292.27, + "polararea": 138.2, + "xlogp": -1.23, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC[SH](CN)c1cc(CC(=O)O)ccc1S(=O)(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO6S2", + "mw": 335.4, + "polararea": 134.76, + "xlogp": 1.06, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "COCCCc1ccccc1NC(CN)=C(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H22N2O6", + "mw": 350.37, + "polararea": 138.95, + "xlogp": 1.02, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "NC(C(=O)O)=C(CCCC(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO7", + "mw": 233.18, + "polararea": 147.15, + "xlogp": 0.19, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCOc1cc2nc(-c3c(C(=O)O)cccc3C(=O)O)sc2cc1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H13NO6S", + "mw": 359.36, + "polararea": 116.95, + "xlogp": 3.46, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCOc1cc(C=O)ccc1-c1ccc(C(N)C(=O)O)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H17NO6", + "mw": 343.34, + "polararea": 126.92, + "xlogp": 2.35, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "COC12C=CC(C(=O)O)=CC=C(C(=O)O)C3CCC(C1)C(C3)O2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H20O6", + "mw": 320.34, + "polararea": 93.06, + "xlogp": 2.13, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "O=C(O)CCCC12C=CC(CNCCC3CCCCC3)=C1N2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H28N2O4", + "mw": 348.44, + "polararea": 89.64, + "xlogp": 3.36, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "O=C(O)C1=CC2=CNC(C(=O)O)(C(=O)O)C(C=C1)C2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H11NO6", + "mw": 265.22, + "polararea": 123.93, + "xlogp": -0.03, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)C=C1C=CC2=CC12N=CNC(=O)C(CSC=S)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H12N2O5S2", + "mw": 352.39, + "polararea": 116.06, + "xlogp": 0.78, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCN(CCCN1C(=O)CNC2=COC=CC21C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H21N3O6", + "mw": 339.35, + "polararea": 119.41, + "xlogp": -0.58, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CCCCN(C(CC(=O)O)C(=O)O)S(=O)(=O)C1=CC=COC(CN)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O7S", + "mw": 374.42, + "polararea": 147.23, + "xlogp": 0.62, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CCC1C2CC(O)(C(C)(O)C(CC)C(C)C(=O)O)C(CC(=O)O)OC12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H30O7", + "mw": 358.43, + "polararea": 124.29, + "xlogp": 1.5, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "C.NC(=O)N(CC1=CC2=C(C(=O)O)C=C1C2=O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H14N2O7", + "mw": 298.25, + "polararea": 169.5, + "xlogp": -0.31, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCC(C(=O)OC)N(CCCCC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO7", + "mw": 303.31, + "polararea": 121.21, + "xlogp": 0.5, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "CC1=CC2=CS134=C1C5=C(C(=O)O)C3=C4C1=C1C5=CC=C1C2CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C20H12O4S", + "mw": 348.38, + "polararea": 74.6, + "xlogp": 3.22, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "CCOC(C(C)C)C(Nc1ccc2c(c1)CCN2CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26N2O5", + "mw": 350.42, + "polararea": 99.1, + "xlogp": 2.06, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CC(=O)NC1=C(C(=O)O)C=NS(=O)(=O)CC=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H10N2O7S", + "mw": 302.26, + "polararea": 150.2, + "xlogp": -1.11, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "CC(C)c1ccc(NC(=O)Cc2ccc(C(=O)O)cc2C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H19NO5", + "mw": 341.36, + "polararea": 103.7, + "xlogp": 3.39, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)CNC(=O)CCC1(C(C(=O)O)N2CC(O)C2)CCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28N2O6", + "mw": 356.42, + "polararea": 127.17, + "xlogp": 0.44, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "Cc1cc(C(=O)O)c(C(=O)O)cc1CC(=O)NC(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H12N2O6", + "mw": 280.24, + "polararea": 146.79, + "xlogp": 0.13, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCCCCC(CCCCC)CCC(CCCCC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C21H40O4", + "mw": 356.55, + "polararea": 74.6, + "xlogp": 6.28, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 17 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "O=C(O)C1=CC(C(=O)O)=C(O)C=CNC1(Cc1ccccc1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H15NO7", + "mw": 345.31, + "polararea": 144.16, + "xlogp": 1.08, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCc1ccc(C(=O)N2CC(C(=O)O)=NN(CC)C2=O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H17N3O6", + "mw": 347.33, + "polararea": 127.58, + "xlogp": 1.29, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC1CCN(C(=O)CC=C(NCC(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20N2O5", + "mw": 284.31, + "polararea": 106.94, + "xlogp": 0.28, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223456_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223456_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..7c5c6b104b8597539b69404e647479ffaacbca06 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_223456_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,Cc1c(NCC(=O)O)cccc1C(=O)O,209.2,1.19,86.63,3,4 +1,1,COc1c(CNC(=O)C(=O)O)cccc1Cc1ccccc1C(=O)O,343.34,1.68,112.93,3,6 +2,0,,0.0,0.0,0.0,0,0 +3,0,CCCCC1CCN(C(=O)O)CC1N(C(=O)O)c1ccc(F)c(F)c1,356.37,4.01,81.08,2,5 +4,0,,0.0,0.0,0.0,0,0 +5,1,CCCC(CC(C)C)(C(=O)O)C(=O)NCC(=O)N(CC)C(=O)C(=O)O,358.39,0.48,141.08,3,9 +6,1,C=CC(OC(C=CC(=O)O)C(CC(=O)O)OCCCC)C(C)C(=O)O,358.39,1.95,130.36,3,14 +7,1,CC(C)(CCc1csc(NCC2(CC(=O)O)CCCCC2)n1)C(=O)O,368.5,4.02,99.52,3,9 +8,1,CN(CCCc1cccc(CNCC(=O)O)c1)CCCC(O)C(=O)O,352.43,0.95,110.1,4,13 +9,1,O=Nc1c(NS(=O)(=O)c2cccc(O)c2)cc(C(=O)O)cc1C(=O)O,366.31,1.99,170.43,4,6 +10,1,C=C(CC(O)C1=C(CCCc2cc(C(=O)O)on2)CCCC1)C(=O)O,349.38,2.96,120.86,3,9 +11,1,O=C(O)CC(CC1C=CN=CC=CC(=O)CCS1(=O)=O)C(=O)O,343.36,0.45,138.17,2,5 +12,1,COC(=O)c1cccc(C(C(=O)O)=C(CC2=CCCC2)C(=O)O)c1O,346.34,2.6,121.13,3,6 +13,0,,0.0,0.0,0.0,0,0 +14,1,CNC(=O)COc1ccccc1C(OC)C(C)(CC(=O)O)CC(=O)O,353.37,1.45,122.16,3,10 +15,1,O=C(O)CC(Oc1ccc2cc1c1c3sc(nc23)=CC(=O)N1)C(=O)O,358.33,1.21,125.82,3,5 +16,1,CC(CC(CCC(O)C=O)C1CCC(CC(=O)O)C(C)C1=O)C(=O)O,356.42,1.76,128.97,3,10 +17,0,,0.0,0.0,0.0,0,0 +18,1,COc1ccc(S(O)(O)c2cc(C(=O)O)c(OC)cc2C(=O)O)cc1,368.36,3.27,133.52,4,6 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(Oc1cccc(C(=O)NC(C)(C)C(=O)O)c1)C(=O)O,295.29,1.13,112.93,3,6 +21,1,CC(=O)NC(=O)NC(=O)c1cccc(C(CC(=O)O)C(=O)O)c1,322.27,0.32,149.87,4,5 +22,0,,0.0,0.0,0.0,0,0 +23,1,Cc1ccc(Oc2ccccc2)c(-c2c(C(=O)O)csc2C(=O)O)c1,354.38,4.91,83.83,2,5 +24,0,COCCC(=O)N1c2cc3ccc2C12C=CC(C(=O)O)=CC32C(=O)O,341.32,1.18,104.14,2,5 +25,1,O=C(O)c1ccc(C=C2C(=O)c3ccc(C(=O)O)cc3[N+]2([O-])O)cc1,341.28,2.51,134.96,3,3 +26,1,N=C(NC(CCNO)C(=O)O)C(CCC(=O)O)N(CC(=O)O)C(=O)O,364.31,-1.33,220.58,8,12 +27,1,COc1cc(-c2cccc(C(=O)O)c2C(=O)O)c2nc(N)cnc2c1,339.31,2.28,135.63,3,4 +28,0,CCC1(C)C=CC1(C(=O)O)C1=CC=C1c1cc(O)cc(O)c1C(=O)O,342.35,3.18,115.06,4,5 +29,0,CC(C)(O)C(C=O)C1(C)C(O)CCC2(C)CC(OC(=O)O)(C(=O)O)C21,358.39,1.28,141.36,4,5 +30,1,COCC(CC(CCC(=O)O)C(C)NCCCCC(=O)OC)C(=O)O,361.44,1.53,122.16,3,15 +31,1,O=C(O)CSC1=CC2=C(C(=O)O)CC2(O)C=C1,254.26,0.77,94.83,3,4 +32,1,CCC(O)(CC(O)(C(=O)O)C(C)O)C1OC=CC=C(O)C=C1C(=O)O,358.34,0.08,164.75,6,7 +33,1,O=Cc1c(O)c(CC(=O)O)c2cc(C(=O)O)c(=O)oc2c1CC(=O)O,350.24,0.26,179.41,4,6 +34,1,CC(NC(=O)c1cc(OC(=O)O)ccc1NCC(=O)O)C(=O)O,326.26,0.44,162.26,5,7 +35,1,O=C(O)C(=CO)C(=O)c1ccc(C(=O)O)c(-c2ccccc2)c1,312.28,2.76,111.9,3,5 +36,0,O=C(O)CC(S)=c1ccc2c(c1)C=2C(=O)O,236.25,-0.2,74.6,3,3 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,1,CC(C)C(O)CCCC(CC(=O)O)NC(=O)CC(N)C(=O)O,318.37,-0.06,149.95,5,11 +40,0,COC12C=CC1=CC2(OC)C(CCCC(C)C(=O)O)C(=O)O,310.35,1.86,93.06,2,9 +41,1,CCC1=CN(CCCO)C(CCCC(=O)O)(C(=O)O)C(CO)=CC=C1,353.42,1.53,118.3,4,10 +42,0,O=C(O)C1CC23C(F)=CC4(C=C2C1C3C(=O)O)Oc1cc4ccc1F,346.29,2.63,83.83,2,2 +43,1,Cc1cc(C(O)C(O)(CC(C)C)C(=O)O)c2c(C)c(C(=O)O)cn2c1,349.38,2.15,119.47,4,6 +44,1,CC1=CC(=C(CC(S)C(=O)O)OC=N)C=C(CO)C(C(=O)O)=C1,339.37,1.53,127.91,5,7 +45,0,CCC(OO)OC(COC(O)(C(=O)O)C(OO)OC(=O)O)C(O)C=O,374.25,-1.54,218.74,6,13 +46,1,COc1cc(C(=O)O)ccc1OC(C)c1ccc(C(=O)O)cc1F,334.3,3.37,93.06,2,6 +47,1,CCCC1CCC(C2OC(CO)C(CO)O2)C1(CCC(=O)O)C(=O)O,360.4,0.84,133.52,4,9 +48,1,CCCC(CC(C)(OC(N)=O)OC(=O)CCCC(=O)O)C(N)C(=O)O,362.38,0.81,179.24,4,12 +49,1,O=C(O)COC(=O)COCCC(C(=O)O)c1ccc2c(c1)OCCO2,354.31,0.66,128.59,2,9 +50,0,COC1=CC(=O)C(OC)=C1.O=C(O)C=CCC(=O)O,270.24,0.73,110.13,2,5 +51,1,CCCCCN1CCN2C=CC=C(OC)C2=CC(C(=O)O)(C(=O)O)C1,350.42,1.89,90.31,2,7 +52,0,Cn1c(CC=O)c2c(c1CC(=O)O)C2=CC(=O)O,249.22,0.22,96.6,2,5 +53,0,CCC1(C(=O)O)NC2=C(OC)C=C2C2(C=C2)N(C(CS)C(=O)O)C1=O,366.4,0.14,116.17,4,6 +54,0,,0.0,0.0,0.0,0,0 +55,1,O=C(O)CNC(=O)c1cc(=O)oc2c(CO)c(C(=O)O)cc(CO)c12,351.27,-0.71,174.37,5,6 +56,1,CC(C(=O)CCCC=CC(=O)OCC(O)C(=O)O)C(C(=O)O)C(=O)O,360.32,-0.31,175.5,4,12 +57,1,CCCC(C(=O)O)N(CC(=O)O)C(F)(F)CC(=O)O,283.23,0.69,115.14,3,9 +58,0,Cc1ccc(C2(O)C=C(C(=O)C(=O)O)C3(C(C)(C)C(=O)O)C=C23)cc1,342.35,1.81,111.9,3,5 +59,1,COC(=O)C(C)NC(=O)N(CCc1ccc(C(=O)O)cc1)CC(=O)O,352.34,0.58,133.24,3,8 +60,1,CC(OCCCCCCCCC(=O)O)OC(CCO)C(O)CC(=O)O,364.44,1.77,133.52,4,17 +61,1,O=C(O)C1=CC=C2OC(NS(=O)(=O)c3cccs3)(C(=O)O)C=C2CC1,383.4,1.45,130.0,3,5 +62,0,,0.0,0.0,0.0,0,0 +63,1,Cc1c(CCNC(=O)c2ccc(C(=O)O)cc2)cccc1C(=O)O,327.34,2.36,103.7,3,6 +64,1,N#Cc1cccc(COc2cc(C=CC(=O)O)cc(C(=O)O)c2O)c1,339.3,2.64,127.85,3,6 +65,0,,0.0,0.0,0.0,0,0 +66,0,CN(C)CC(CC(CC(=O)O)C1=CC=C1)C(=O)O,253.3,1.23,77.84,2,8 +67,1,CCCN(C(=O)CC(=O)O)C(=O)C(=O)O,217.18,-0.69,111.98,2,4 +68,1,O=C(O)Cc1cc(O)cc(C(=O)OCC(C(=O)O)C(=O)O)c1C(=O)O,356.24,-0.34,195.73,5,8 +69,1,Cn1sc2c(C(=O)NC3CC(CC(=O)O)(C(=O)O)C3)cccc2c1=O,364.38,1.04,125.7,3,5 +70,1,CN(C1CCC(CC(=O)O)CC1)C(C(=O)NCCC(=O)O)C(C)(C)O,358.44,0.68,127.17,4,9 +71,1,CC1=COC(Cc2cccc(C(=O)O)c2)(NC=O)C(C(=O)O)=C1,317.3,1.31,112.93,3,6 +72,1,CCC(C)C(=CC(=O)O)CC(=O)O,186.21,1.52,74.6,2,5 +73,1,CS(=O)(=O)C(C(=O)O)C1(CO)C=C(C(=O)O)C=CO1,292.27,-1.23,138.2,3,5 +74,1,CC[SH](CN)c1cc(CC(=O)O)ccc1S(=O)(=O)C(=O)O,335.4,1.06,134.76,4,6 +75,1,COCCCc1ccccc1NC(CN)=C(CC(=O)O)C(=O)C(=O)O,350.37,1.02,138.95,4,11 +76,1,NC(C(=O)O)=C(CCCC(=O)O)OC(=O)O,233.18,0.19,147.15,4,6 +77,1,CCOc1cc2nc(-c3c(C(=O)O)cccc3C(=O)O)sc2cc1O,359.36,3.46,116.95,3,5 +78,1,CCOc1cc(C=O)ccc1-c1ccc(C(N)C(=O)O)c(C(=O)O)c1,343.34,2.35,126.92,3,7 +79,0,COC12C=CC(C(=O)O)=CC=C(C(=O)O)C3CCC(C1)C(C3)O2,320.34,2.13,93.06,2,3 +80,0,O=C(O)CCCC12C=CC(CNCCC3CCCCC3)=C1N2C(=O)O,348.44,3.36,89.64,3,9 +81,1,O=C(O)C1=CC2=CNC(C(=O)O)(C(=O)O)C(C=C1)C2,265.22,-0.03,123.93,4,3 +82,0,O=C(O)C=C1C=CC2=CC12N=CNC(=O)C(CSC=S)C(=O)O,352.39,0.78,116.06,3,8 +83,0,,0.0,0.0,0.0,0,0 +84,1,CCN(CCCN1C(=O)CNC2=COC=CC21C(=O)O)CC(=O)O,339.35,-0.58,119.41,3,8 +85,1,CCCCN(C(CC(=O)O)C(=O)O)S(=O)(=O)C1=CC=COC(CN)=C1,374.42,0.62,147.23,3,10 +86,0,CCC1C2CC(O)(C(C)(O)C(CC)C(C)C(=O)O)C(CC(=O)O)OC12,358.43,1.5,124.29,4,8 +87,0,C.NC(=O)N(CC1=CC2=C(C(=O)O)C=C1C2=O)C(=O)O.O,298.25,-0.31,169.5,3,3 +88,1,CCCC(C(=O)OC)N(CCCCC(=O)O)C(=O)C(=O)O,303.31,0.5,121.21,2,9 +89,0,,0.0,0.0,0.0,0,0 +90,0,CC1=CC2=CS134=C1C5=C(C(=O)O)C3=C4C1=C1C5=CC=C1C2CC(=O)O,348.38,3.22,74.6,2,3 +91,1,CCOC(C(C)C)C(Nc1ccc2c(c1)CCN2CC(=O)O)C(=O)O,350.42,2.06,99.1,3,9 +92,1,CC(=O)NC1=C(C(=O)O)C=NS(=O)(=O)CC=C1C(=O)O,302.26,-1.11,150.2,3,3 +93,1,CC(C)c1ccc(NC(=O)Cc2ccc(C(=O)O)cc2C(=O)O)cc1,341.36,3.39,103.7,3,6 +94,1,O=C(O)CNC(=O)CCC1(C(C(=O)O)N2CC(O)C2)CCCCCC1,356.42,0.44,127.17,4,8 +95,1,Cc1cc(C(=O)O)c(C(=O)O)cc1CC(=O)NC(N)=O,280.24,0.13,146.79,4,4 +96,1,CCCCCC(CCCCC)CCC(CCCCC)(C(=O)O)C(=O)O,356.55,6.28,74.6,2,17 +97,1,O=C(O)C1=CC(C(=O)O)=C(O)C=CNC1(Cc1ccccc1)C(=O)O,345.31,1.08,144.16,5,5 +98,1,CCc1ccc(C(=O)N2CC(C(=O)O)=NN(CC)C2=O)cc1C(=O)O,347.33,1.29,127.58,2,5 +99,1,CC1CCN(C(=O)CC=C(NCC(=O)O)C(=O)O)CC1,284.31,0.28,106.94,3,6 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224027_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224027_final.json new file mode 100644 index 0000000000000000000000000000000000000000..48e55893ab0081b6f270684c92ac26bb564695d6 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224027_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.C=C1CC=CC(C)=C(CC)C=Cc2cccc1c2[SH](=C)=O.CN.Cl", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C21H32ClNOS", + "mw": 382.01, + "polararea": 43.09, + "xlogp": 5.3, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CCC.Nc1ccccc1CNCCn1ncc2cncnc21.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H30N6O", + "mw": 346.48, + "polararea": 113.15, + "xlogp": 2.43, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.C.C.C.CCCC(C)C(=O)NC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H39NO", + "mw": 225.46, + "polararea": 29.1, + "xlogp": 4.99, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CC1=C2CCC3=C(CCCCCCC1)C14N=C(OC1CCC3)C2N4", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C21H30N2O", + "mw": 326.48, + "polararea": 33.62, + "xlogp": 4.79, + "heavycnt": 24, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224027_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224027_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..472e6d491f7e0a5d22d057ba3196d9c65e05992b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224027_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,,0.0,0.0,0.0,0,0 +8,0,,0.0,0.0,0.0,0,0 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,,0.0,0.0,0.0,0,0 +15,0,C.C=C1CC=CC(C)=C(CC)C=Cc2cccc1c2[SH](=C)=O.CN.Cl,382.01,5.3,43.09,2,2 +16,0,,0.0,0.0,0.0,0,0 +17,0,,0.0,0.0,0.0,0,0 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,,0.0,0.0,0.0,0,0 +21,0,,0.0,0.0,0.0,0,0 +22,0,,0.0,0.0,0.0,0,0 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,,0.0,0.0,0.0,0,0 +26,0,,0.0,0.0,0.0,0,0 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,,0.0,0.0,0.0,0,0 +31,0,,0.0,0.0,0.0,0,0 +32,0,C.CCC.Nc1ccccc1CNCCn1ncc2cncnc21.O,346.48,2.43,113.15,2,5 +33,0,,0.0,0.0,0.0,0,0 +34,0,,0.0,0.0,0.0,0,0 +35,0,,0.0,0.0,0.0,0,0 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,,0.0,0.0,0.0,0,0 +48,0,,0.0,0.0,0.0,0,0 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,,0.0,0.0,0.0,0,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,,0.0,0.0,0.0,0,0 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,,0.0,0.0,0.0,0,0 +64,0,,0.0,0.0,0.0,0,0 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,C.C.C.C.C.C.CCCC(C)C(=O)NC,225.46,4.99,29.1,1,3 +68,0,,0.0,0.0,0.0,0,0 +69,0,,0.0,0.0,0.0,0,0 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,,0.0,0.0,0.0,0,0 +73,0,,0.0,0.0,0.0,0,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,,0.0,0.0,0.0,0,0 +77,0,,0.0,0.0,0.0,0,0 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,,0.0,0.0,0.0,0,0 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,CC1=C2CCC3=C(CCCCCCC1)C14N=C(OC1CCC3)C2N4,326.48,4.79,33.62,1,0 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,,0.0,0.0,0.0,0,0 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,,0.0,0.0,0.0,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224032_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224032_final.json new file mode 100644 index 0000000000000000000000000000000000000000..30b73da75107cd58984a2aa59c745169d4a35af3 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224032_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.C.CCCCCC(C)CCCN.N.N.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H44N4O4", + "mw": 332.53, + "polararea": 205.62, + "xlogp": 4.1, + "heavycnt": 22, + "hbonddonor": 6, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCC(CC(=O)O)OCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.9, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.C=NN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12N2O4", + "mw": 152.15, + "polararea": 112.98, + "xlogp": -0.4, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "C.CNCOO.COO.N.O.O.O.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H28N2O12", + "mw": 320.29, + "polararea": 295.28, + "xlogp": -1.99, + "heavycnt": 20, + "hbonddonor": 7, + "hbondacc": 8, + "rotbonds": 2 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCNC(CC)CCCC(CC(C(=O)O)C(O)CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 127.09, + "xlogp": 0.69, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "O=C(O)C(=O)CCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O6", + "mw": 188.13, + "polararea": 108.74, + "xlogp": -0.54, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "O=C(O)C1(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.33, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.C.C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O4", + "mw": 156.22, + "polararea": 74.6, + "xlogp": 1.95, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCCN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "C.C.C.N.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H20N2O4", + "mw": 172.22, + "polararea": 135.62, + "xlogp": 1.39, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "C.C.CCCO.N.O=C(O)NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O5", + "mw": 214.26, + "polararea": 141.86, + "xlogp": 1.75, + "heavycnt": 14, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCCN(CCOCCOC(O)(C=O)C(=O)O)CC(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO8", + "mw": 349.38, + "polararea": 133.6, + "xlogp": -0.19, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCC(=O)NCC1CCC(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)CCCN(CC(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.79, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.NC(=O)O.O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H11NO6", + "mw": 157.12, + "polararea": 152.35, + "xlogp": -0.34, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "O.O=C(O)CC(=O)O.O=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H6O7", + "mw": 154.07, + "polararea": 140.24, + "xlogp": -1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCCCCC=C(CNC(C)=C(OCC)OC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H31NO6", + "mw": 357.45, + "polararea": 105.09, + "xlogp": 3.27, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CC(CCCCC=O)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.69, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CCC(CO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 94.83, + "xlogp": -0.07, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "C.CNC(COOC)OC.CO.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H27NO9", + "mw": 293.31, + "polararea": 166.05, + "xlogp": -1.42, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(=O)N(CCOCCC(C)(C)C(=O)O)C1CCCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H31NO6", + "mw": 357.45, + "polararea": 104.14, + "xlogp": 2.39, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC(=O)NCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O5", + "mw": 194.19, + "polararea": 129.72, + "xlogp": -1.52, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCC(C)N(C=C(C=N)C(=O)O)C(C)(COC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 120.15, + "xlogp": 0.82, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCCN(CC(=O)O)C(=O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 104.14, + "xlogp": -0.2, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 104.06, + "xlogp": 2.29, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "COCCCOCCCNC(=O)CC(=C(CC(=O)O)C(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H29NO7", + "mw": 359.42, + "polararea": 122.16, + "xlogp": 1.45, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(C)(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCOCCCOCC(CC=O)=C(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O8", + "mw": 318.32, + "polararea": 119.36, + "xlogp": 0.85, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "C.CON.NCCOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O6", + "mw": 214.22, + "polararea": 145.1, + "xlogp": -0.52, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 2 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCc1cccc(C=C(OCCOCCCCCC(=O)O)C(=O)O)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H25NO6", + "mw": 351.4, + "polararea": 105.95, + "xlogp": 2.75, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C(=O)O)(C(=O)O)C1COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 83.83, + "xlogp": -0.19, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "CCOCCN(C(=O)O)C(O)C(=O)O.CO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO8", + "mw": 257.24, + "polararea": 159.03, + "xlogp": -1.81, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "C.C.C.C.CC(=O)O.COC=NO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H27NO6", + "mw": 245.32, + "polararea": 116.42, + "xlogp": 2.39, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.C.C.CO.N.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H26N2O5", + "mw": 206.28, + "polararea": 164.83, + "xlogp": 1.24, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 111.9, + "xlogp": -0.5, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CC1(C(CN(CO)CCO)C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 118.3, + "xlogp": -0.42, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "C.N.O.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H15NO6", + "mw": 161.15, + "polararea": 172.6, + "xlogp": -1.45, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 109.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCC(CC(=O)O)=C(COCCOCCNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO6", + "mw": 317.38, + "polararea": 105.09, + "xlogp": 1.29, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "O=C(O)CC1CC(NCCO)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 106.86, + "xlogp": -0.72, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(C)(C)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CN(C)CC(C)(C)CCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 1.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCOCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O5", + "mw": 260.33, + "polararea": 83.83, + "xlogp": 2.54, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.C.N.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H15NO5", + "mw": 157.17, + "polararea": 129.83, + "xlogp": 1.36, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C.COC(=O)O.NC(=O)O.OCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H19NO7", + "mw": 217.22, + "polararea": 150.31, + "xlogp": 0.13, + "heavycnt": 14, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.N.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H21NO5", + "mw": 175.22, + "polararea": 141.1, + "xlogp": 0.65, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.C.C=CC1CC1(C)C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O4", + "mw": 220.31, + "polararea": 74.6, + "xlogp": 2.89, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "C.CCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 100.62, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "COCCCCCCN(C)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.34, + "polararea": 87.07, + "xlogp": 1.3, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "COCCNC(C)OCCOC(CCCC(=O)O)(C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 123.55, + "xlogp": 0.71, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(O)C(O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 115.06, + "xlogp": -0.07, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "O=C(O)N1CCCC(O)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 98.07, + "xlogp": -0.42, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.C.C.N.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H22N2O4", + "mw": 174.24, + "polararea": 144.6, + "xlogp": 1.63, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.C.C.C.CC.CC.CN.COC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H39NO5", + "mw": 277.45, + "polararea": 109.85, + "xlogp": 4.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.C.O.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H16O6", + "mw": 160.17, + "polararea": 137.6, + "xlogp": -0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(CC)(CC)CCC(COC)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO6", + "mw": 331.41, + "polararea": 107.3, + "xlogp": 2.28, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(CCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(C=O)N(CC(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "NC(CC(CCC(=O)O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 137.92, + "xlogp": -0.65, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNC(C(=O)O)C(C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.02, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.C.CC(=O)O.CCCNOC.CN.CO.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H41N3O6", + "mw": 323.48, + "polararea": 177.11, + "xlogp": 1.59, + "heavycnt": 21, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 3 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC=C(CCN1CCC(COCCCCOCC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H31NO6", + "mw": 357.45, + "polararea": 96.3, + "xlogp": 2.02, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "C.CCCN(C)NCOCC.CCO.CNCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H41N3O6", + "mw": 371.52, + "polararea": 131.36, + "xlogp": 1.23, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCOCCN(C)C(C)C(CCC(=O)O)(CC(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO5", + "mw": 317.43, + "polararea": 87.07, + "xlogp": 2.33, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "CCCCC(CO)(C(=O)O)C(=O)O.O=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O7", + "mw": 222.19, + "polararea": 128.97, + "xlogp": 0.39, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)C1(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.33, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.O.O=C(O)O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H10O7", + "mw": 158.11, + "polararea": 146.56, + "xlogp": 0.26, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCCCC(CCCO)(C(=O)O)C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O7", + "mw": 302.32, + "polararea": 132.13, + "xlogp": 1.51, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 100.9, + "xlogp": 1.53, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C.CCC(CC)NC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30N2O4", + "mw": 242.36, + "polararea": 121.63, + "xlogp": 2.23, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.C.CCN.COC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO6", + "mw": 217.26, + "polararea": 141.35, + "xlogp": 0.42, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCN(CCOCCO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 107.3, + "xlogp": -0.75, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.COC1CC1.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.21, + "polararea": 109.85, + "xlogp": 0.76, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(N)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O6", + "mw": 276.33, + "polararea": 93.06, + "xlogp": 1.92, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "NCCOC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 109.85, + "xlogp": -0.72, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "C.C=C(C)NC(=O)O.CC.CCN.N.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H31N3O5", + "mw": 273.37, + "polararea": 179.15, + "xlogp": 1.45, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=CN)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO5", + "mw": 201.18, + "polararea": 117.69, + "xlogp": -0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "C.C.C.CCC.N.O.O.O.O.O=C(O)NOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H34N2O9", + "mw": 302.37, + "polararea": 256.86, + "xlogp": 0.05, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C.C.C.C.CCC1=CC1.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H32O5", + "mw": 256.38, + "polararea": 94.83, + "xlogp": 3.28, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "COC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCN(C)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 0.89, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(C)OC(CCCCC(=O)O)OC(CC(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 93.06, + "xlogp": 2.9, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224032_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224032_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..58fede239a642ab9f1e6fe8fab423aa8fd7b1591 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224032_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.C.CCCCCC(C)CCCN.N.N.N.O=CO.O=CO,332.53,4.1,205.62,6,7 +1,1,CCCCC(CC(=O)O)OCCCC(=O)O,232.28,1.9,83.83,2,10 +2,0,C.C=NN.O=CO.O=CO,152.15,-0.4,112.98,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,C.CNCOO.COO.N.O.O.O.O=C(O)O.O=CO,320.29,-1.99,295.28,7,2 +5,1,CCNC(CC)CCCC(CC(C(=O)O)C(O)CO)C(=O)O,319.4,0.69,127.09,5,13 +6,1,O=C(O)C(=O)CCCC(=O)C(=O)O,188.13,-0.54,108.74,2,6 +7,1,O=C(O)C1(C(=O)O)CCC1,144.13,0.33,74.6,2,2 +8,0,C.C.C.C.O=CO.O=CO,156.22,1.95,74.6,2,0 +9,1,CCCCCN(C)C(C(=O)O)C(=O)O,203.24,0.65,77.84,2,7 +10,0,C.C.C.N.NC(=O)O.O=CO,172.22,1.39,135.62,4,0 +11,0,C.C.CCCO.N.O=C(O)NC(=O)O,214.26,1.75,141.86,5,1 +12,1,CCCN(CCOCCOC(O)(C=O)C(=O)O)CC(CC)C(=O)O,349.38,-0.19,133.6,3,15 +13,1,CCC(=O)NCC1CCC(C(C(=O)O)C(=O)O)CC1,271.31,1.1,103.7,3,6 +14,1,O=C(O)CCCN(CC(=O)O)C1CCC1,215.25,0.79,77.84,2,7 +15,0,C.NC(=O)O.O.O=C(O)O,157.12,-0.34,152.35,4,0 +16,0,O.O=C(O)CC(=O)O.O=O,154.07,-1.21,140.24,2,2 +17,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +18,1,CCCCCC=C(CNC(C)=C(OCC)OC(C)CC(=O)O)C(=O)O,357.45,3.27,105.09,3,14 +19,1,CC(CCCCC=O)(OCC(=O)O)C(=O)O,232.23,0.69,100.9,2,9 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,O=C(O)CCC(CO)CC(=O)O,176.17,-0.07,94.83,3,6 +22,1,O=C(O)C(CCCCCCO)C(=O)O,204.22,0.71,94.83,3,8 +23,0,C.CNC(COOC)OC.CO.O.O=CO.O=CO,293.31,-1.42,166.05,4,5 +24,1,CC(=O)N(CCOCCC(C)(C)C(=O)O)C1CCCC(C(=O)O)CC1,357.45,2.39,104.14,2,9 +25,0,CC(=O)NCCN.O=CO.O=CO,194.19,-1.52,129.72,4,2 +26,1,COCC(C)N(C=C(C=N)C(=O)O)C(C)(COC)CC(=O)O,316.35,0.82,120.15,3,11 +27,1,CCCN(CC(=O)O)C(=O)CCOCC(=O)O,247.25,-0.2,104.14,2,9 +28,1,CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O,304.38,2.29,104.06,3,13 +29,1,COCCCOCCCNC(=O)CC(=C(CC(=O)O)C(=O)O)C(C)C,359.42,1.45,122.16,3,14 +30,1,CCC(C)(C)C(CC(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +31,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +32,1,CCOCCCOCC(CC=O)=C(OCCC(=O)O)C(=O)O,318.32,0.85,119.36,2,14 +33,0,C.CON.NCCOC(=O)O.O=CO,214.22,-0.52,145.1,4,2 +34,1,CCc1cccc(C=C(OCCOCCCCCC(=O)O)C(=O)O)n1,351.4,2.75,105.95,2,13 +35,1,CC(C(=O)O)(C(=O)O)C1COC1,174.15,-0.19,83.83,2,3 +36,0,CCOCCN(C(=O)O)C(O)C(=O)O.CO.O,257.24,-1.81,159.03,4,6 +37,0,C.C.C.C.CC(=O)O.COC=NO.O=CO,245.32,2.39,116.42,3,1 +38,0,C.C.C.CO.N.N.O=CO.O=CO,206.28,1.24,164.83,5,0 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)CC(=O)C(=O)O,204.18,-0.5,111.9,3,7 +41,1,O=C(O)CC1(C(CN(CO)CCO)C(=O)O)CCC1,275.3,-0.42,118.3,4,9 +42,0,C.N.O.O.O=CO.O=CO,161.15,-1.45,172.6,3,0 +43,0,C.CC.N.O=CO.O=CO,155.19,1.23,109.6,3,0 +44,1,CCCCC(CC(=O)O)=C(COCCOCCNC)C(=O)O,317.38,1.29,105.09,3,14 +45,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +46,1,O=C(O)CC1CC(NCCO)(C(=O)O)C1,217.22,-0.72,106.86,4,6 +47,1,CCC(C)(C)CC(CC(=O)O)C(=O)O,202.25,1.99,74.6,2,6 +48,1,CN(C)CC(C)(C)CCC(CCC(=O)O)C(=O)O,259.35,1.92,77.84,2,9 +49,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +50,1,CCCOCCCCCC(CCC(=O)O)C(=O)O,260.33,2.54,83.83,2,12 +51,0,C.C.N.O=C(O)O.O=CO,157.17,1.36,129.83,4,0 +52,0,C.C.COC(=O)O.NC(=O)O.OCO,217.22,0.13,150.31,5,0 +53,0,C.C.C.N.O.O=CO.O=CO,175.22,0.65,141.1,3,0 +54,0,C.C.C=CC1CC1(C)C.O=CO.O=CO,220.31,2.89,74.6,2,1 +55,0,C.CCCN.O=CO.O=CO,167.2,0.39,100.62,3,1 +56,1,COCCCCCCN(C)CCC(C(=O)O)C(=O)O,275.34,1.3,87.07,2,12 +57,1,COCCNC(C)OCCOC(CCCC(=O)O)(C(=O)O)C(C)OC,365.42,0.71,123.55,3,16 +58,1,CCCC(C(=O)O)C(O)C(O)C(C)C(=O)O,234.25,-0.07,115.06,4,7 +59,0,O=C(O)N1CCCC(O)(C(=O)O)C1,189.17,-0.42,98.07,3,1 +60,0,C.C.C.N.N.O=CO.O=CO,174.24,1.63,144.6,4,0 +61,0,C.C.C.C.CC.CC.CN.COC(=O)O.O=CO,277.45,4.18,109.85,3,0 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,C.C.O.O.O=CO.O=CO,160.17,-0.98,137.6,2,0 +64,1,CCN(CC(=O)O)C(CC)(CC)CCC(COC)=C(O)C(=O)O,331.41,2.28,107.3,3,12 +65,1,CC(CCCCCCC(=O)O)CC(=O)O,216.28,2.52,74.6,2,9 +66,1,CC(C=O)N(CC(=O)O)C(C)CCC(=O)O,231.25,0.21,94.91,2,8 +67,1,NC(CC(CCC(=O)O)C(=O)O)C(=O)O,219.19,-0.65,137.92,4,7 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNC(C(=O)O)C(C)C(C)C(=O)O,189.21,0.02,86.63,3,5 +70,0,C.C.C.CC(=O)O.CCCNOC.CN.CO.N.O=CO,323.48,1.59,177.11,6,3 +71,1,CC=C(CCN1CCC(COCCCCOCC(=O)O)CC1)C(=O)O,357.45,2.02,96.3,2,13 +72,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +73,0,C.CCCN(C)NCOCC.CCO.CNCCCC(=O)O.O=CO,371.52,1.23,131.36,5,10 +74,1,CCOCCN(C)C(C)C(CCC(=O)O)(CC(=O)O)C(C)C,317.43,2.33,87.07,2,12 +75,0,CCCCC(CO)(C(=O)O)C(=O)O.O=O,222.19,0.39,128.97,3,6 +76,1,O=C(O)C1(C(=O)O)CCC1,144.13,0.33,74.6,2,2 +77,0,C.O.O=C(O)O.O=C(O)O,158.11,0.26,146.56,4,0 +78,1,CCCCCC(CCCO)(C(=O)O)C(=CC(=O)O)C(=O)O,302.32,1.51,132.13,4,11 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,CCCCCCOC(=O)O.O=CC(=O)O,220.22,1.53,100.9,2,6 +81,0,C.C.CCC(CC)NC.N.O=CO.O=CO,242.36,2.23,121.63,4,3 +82,0,C.C.CCN.COC(=O)O.O.O=CO,217.26,0.42,141.35,3,0 +83,1,CCCN(CCOCCO)C(C(=O)O)C(=O)O,249.26,-0.75,107.3,3,10 +84,0,C.COC1CC1.NC(=O)O.O=CO,195.21,0.76,109.85,3,1 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(N)(CC(=O)O)C(=O)O,147.13,-0.74,100.62,3,3 +87,1,CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O,276.33,1.92,93.06,2,11 +88,1,NCCOC(CC(=O)O)CC(=O)O,191.18,-0.72,109.85,3,7 +89,1,CCCCC(C(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +90,0,C.C=C(C)NC(=O)O.CC.CCN.N.O.O=CO,273.37,1.45,179.15,5,1 +91,1,CC(C(=O)O)C(=O)C(=CN)CC(=O)O,201.18,-0.41,117.69,3,5 +92,0,C.C.C.CCC.N.O.O.O.O.O=C(O)NOC(=O)O,302.37,0.05,256.86,4,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,C.C.C.C.CCC1=CC1.CO.O=CO.O=CO,256.38,3.28,94.83,3,1 +95,0,,0.0,0.0,0.0,0,0 +96,1,CCC(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +97,1,COC(CC(=O)O)C(=O)O,148.11,-0.44,83.83,2,4 +98,1,CCCN(C)C(C(=O)O)C(C)(C)C(=O)O,217.26,0.89,77.84,2,6 +99,1,CC(C)OC(CCCCC(=O)O)OC(CC(=O)O)C(C)C,304.38,2.9,93.06,2,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224557_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224557_final.json new file mode 100644 index 0000000000000000000000000000000000000000..5d4d400a48255e0708a4a994f10bc78f61e087c2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224557_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "CC(=O)O.CCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCC(CC)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCCC(=O)NC(C(=O)O)C1CCCC(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO5", + "mw": 299.37, + "polararea": 103.7, + "xlogp": 2.03, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCNC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.3, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "NC(=O)CCC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 117.69, + "xlogp": 1.38, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "O=C(O)NCCCC1OCCNCCCNCCN1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N4O5", + "mw": 318.37, + "polararea": 123.16, + "xlogp": -0.06, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCC(CCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C)N(C)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 77.84, + "xlogp": 0.5, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CNC(=O)c1ccc(C)c(C)c1C(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H19NO5", + "mw": 293.32, + "polararea": 103.7, + "xlogp": 1.48, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "COCCOCCNC(CN1CC(CCC(=O)O)C1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O6", + "mw": 318.37, + "polararea": 108.33, + "xlogp": -0.51, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(CC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 1.13, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CCc1cc(CC(=O)O)cc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H12O4", + "mw": 208.21, + "polararea": 74.6, + "xlogp": 1.57, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 117.69, + "xlogp": -1.35, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "O=C(O)CCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.7, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCCCC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5", + "mw": 202.21, + "polararea": 91.67, + "xlogp": 0.92, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)CCCCCC1(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCOC(=O)CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCC#CCCCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14N2O4", + "mw": 214.22, + "polararea": 98.66, + "xlogp": 0.7, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "C=C(C=C(C)C(C)=C(OC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H14O5", + "mw": 226.23, + "polararea": 83.83, + "xlogp": 1.58, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CCCCCC(C)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H16O4", + "mw": 224.26, + "polararea": 74.6, + "xlogp": 2.06, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCC(C(=O)O)C(O)(C(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "O=C(O)CCCCCC(CCC(=O)O)NCCCOCCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO6", + "mw": 333.43, + "polararea": 116.09, + "xlogp": 1.63, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC1CC(CO)(C(O)CCC(CCC(=O)O)(C(=O)O)C(C)C)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32O6", + "mw": 344.45, + "polararea": 115.06, + "xlogp": 2.52, + "heavycnt": 24, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23N3O5", + "mw": 301.34, + "polararea": 121.72, + "xlogp": 0.88, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCCCCCCCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 2.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCC(C(=O)O)N(CCC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CNCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.62, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C#N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 98.39, + "xlogp": 0.08, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CCNC(CCCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 86.63, + "xlogp": 1.86, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O7", + "mw": 232.19, + "polararea": 121.13, + "xlogp": 0.17, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C=C.O=C(O)CCCCCC(=O)O.O=S", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5S", + "mw": 236.29, + "polararea": 91.67, + "xlogp": 1.57, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 86.63, + "xlogp": 2.21, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCC(CC(NC(O)C(=O)O)C(C)CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 106.86, + "xlogp": 0.89, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "COCOC(C(=O)O)C(=O)NN=NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9N3O7", + "mw": 235.15, + "polararea": 146.88, + "xlogp": -0.78, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "O=C(O)CCN(CCN1CCCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O4", + "mw": 244.29, + "polararea": 81.08, + "xlogp": -0.06, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5", + "mw": 202.21, + "polararea": 91.67, + "xlogp": 1.07, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)C(OCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CNC(C)(CCC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "O=C(O)C=CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 1.27, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "NCCCCCCCCCCCC(C(=O)O)=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H31NO6", + "mw": 357.45, + "polararea": 137.92, + "xlogp": 3.18, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "O=C(O)CCCCC(NCCC(=O)O)=C1CCCCNC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O4", + "mw": 298.38, + "polararea": 98.66, + "xlogp": 1.72, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22N2O4", + "mw": 270.33, + "polararea": 98.99, + "xlogp": 2.37, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "CCCNN(C(=O)O)C(=O)CC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 106.94, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCN(CCC(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "C[SH]1=C2C=1C2CCN(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO4S", + "mw": 273.35, + "polararea": 77.84, + "xlogp": 0.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CC(CCC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 106.1, + "xlogp": -0.25, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CN)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.91, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "CC(=CC1=C=CN1CCC(=O)O)NOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H12N2O5", + "mw": 240.21, + "polararea": 99.1, + "xlogp": 0.88, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO5", + "mw": 285.34, + "polararea": 98.07, + "xlogp": 0.95, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "COCCOC(=CC(=O)C(=O)O)COCCOCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26O9", + "mw": 362.38, + "polararea": 128.59, + "xlogp": 0.87, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "O=C(O)CCOC(CCO)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O7", + "mw": 220.18, + "polararea": 121.13, + "xlogp": -1.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCOCCCCCCOCCOC(CCNCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO7", + "mw": 363.45, + "polararea": 114.32, + "xlogp": 1.52, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 19 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "Cc1c(CCC(=O)C(=O)O)nnn1CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13N3O5", + "mw": 255.23, + "polararea": 122.38, + "xlogp": -0.35, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CCCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 86.63, + "xlogp": 0.75, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "O=C(O)ON(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H5NO6", + "mw": 151.07, + "polararea": 107.3, + "xlogp": -0.47, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(COC)C(C)(C(=O)O)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O7", + "mw": 262.26, + "polararea": 110.13, + "xlogp": 0.38, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCOCCOC1=C(CC(=O)O)NC(=O)CCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21NO7", + "mw": 315.32, + "polararea": 122.16, + "xlogp": 0.87, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "COCCOC(C(=O)O)C(C)(O)COCCOC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O9", + "mw": 324.33, + "polararea": 131.75, + "xlogp": -0.64, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCOCCCCC(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(=CC(=O)O)CCCOC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 87.07, + "xlogp": 0.79, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "CC(C)CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCC(N)(CN(CCCCCCN)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H29N3O4", + "mw": 303.4, + "polararea": 129.88, + "xlogp": 0.47, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.86, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(C)CC(=O)NC(C)CCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO5", + "mw": 301.38, + "polararea": 103.7, + "xlogp": 2.27, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CCCC(C)C(=NC(=O)O)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O4", + "mw": 202.21, + "polararea": 98.99, + "xlogp": 1.77, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 83.83, + "xlogp": 0.79, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224557_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224557_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..e6ed5746e04a0bddd373e6ee1326d02acf1ba33a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224557_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,CC(=O)O.CCOCC(=O)O,164.16,0.2,83.83,2,3 +1,1,CCC(CC)C(CC(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CCCC(=O)NC(C(=O)O)C1CCCC(C(=O)O)CCC1,299.37,2.03,103.7,3,6 +4,1,CCC(CCCC(=O)O)C(O)C(=O)O,204.22,0.71,94.83,3,7 +5,1,CC(C(=O)O)C(C)(C)C(=O)O,160.17,0.82,74.6,2,3 +6,1,CCCCNC(CC(=O)O)C(=O)O,189.21,0.3,86.63,3,7 +7,1,NC(=O)CCC(CCCC(=O)O)CCCC(=O)O,259.3,1.38,117.69,3,11 +8,0,O=C(O)NCCCC1OCCNCCCNCCN1C(=O)O,318.37,-0.06,123.16,5,4 +9,1,CCCC(CCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +10,1,CC(C)N(C)CCC(C(=O)O)C(=O)O,203.24,0.5,77.84,2,6 +11,1,CNC(=O)c1ccc(C)c(C)c1C(C)(CC(=O)O)C(=O)O,293.32,1.48,103.7,3,5 +12,1,COCCOCCNC(CN1CC(CCC(=O)O)C1)C(=O)O,318.37,-0.51,108.33,3,13 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(C)(C(=O)O)C(CC(=O)O)OC,204.22,0.98,83.83,2,6 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.CCC(=CC(=O)O)C(=O)O,160.17,1.13,74.6,2,3 +18,1,CC(C)(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CCc1cc(CC(=O)O)cc(C(=O)O)c1,208.21,1.57,74.6,2,4 +21,0,CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.69,3,0 +22,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +23,1,O=C(O)CCC(O)C(=O)O,148.11,-0.7,94.83,3,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +26,1,CCCCCC(=O)C(C(=O)O)C(=O)O,202.21,0.92,91.67,2,7 +27,1,O=C(O)CCCCCC1(CC(=O)O)CC1,214.26,2.28,74.6,2,8 +28,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +29,1,CCOC(=O)CCC(CC(=O)O)C(=O)O,218.2,0.51,100.9,2,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,0,O=C(O)NCC#CCCCCNC(=O)O,214.22,0.7,98.66,4,5 +32,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +33,1,C=C(C=C(C)C(C)=C(OC)C(=O)O)C(=O)O,226.23,1.58,83.83,2,5 +34,1,C#CCCCCC(C)=C(CC(=O)O)C(=O)O,224.26,2.06,74.6,2,7 +35,1,CCC(C(=O)O)C(O)(C(=O)O)C(C)C,204.22,0.57,94.83,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,O=C(O)CCCCCC(CCC(=O)O)NCCCOCCCO,333.43,1.63,116.09,4,17 +39,1,CCC1CC(CO)(C(O)CCC(CCC(=O)O)(C(=O)O)C(C)C)C1,344.45,2.52,115.06,4,11 +40,0,O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12,301.34,0.88,121.72,4,3 +41,1,CN(CCCC(=O)O)CCCC(=O)O,203.24,0.65,77.84,2,8 +42,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +43,1,CCCCCCCCCN(CC(=O)O)CC(=O)O,259.35,2.21,77.84,2,12 +44,1,CCCC(C(=O)O)N(CCC)CC(=O)O,217.26,1.04,77.84,2,8 +45,1,CNCC(C)(C(=O)O)C(=O)O,161.16,-0.62,86.63,3,4 +46,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +47,0,C#N.O=C(O)CCC(=O)O,145.11,0.08,98.39,2,3 +48,1,CCNC(CCCCCC(=O)O)CCC(=O)O,245.32,1.86,86.63,3,11 +49,1,COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O,232.19,0.17,121.13,3,6 +50,0,,0.0,0.0,0.0,0,0 +51,0,C=C.O=C(O)CCCCCC(=O)O.O=S,236.29,1.57,91.67,2,6 +52,1,CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O,273.37,2.21,86.63,3,11 +53,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCC(CC(NC(O)C(=O)O)C(C)CC)C(=O)O,261.32,0.89,106.86,4,9 +57,1,CC=C(CC(=O)O)C(=O)O,144.13,0.49,74.6,2,3 +58,0,COCOC(C(=O)O)C(=O)NN=NC(=O)O,235.15,-0.78,146.88,3,6 +59,1,O=C(O)CCN(CCN1CCCC1)CC(=O)O,244.29,-0.06,81.08,2,8 +60,1,O=C(O)CCCCCCC(=O)C(=O)O,202.21,1.07,91.67,2,8 +61,1,CCCCC(C(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +62,1,C=C(C)C(OCCOCCC(=O)O)C(=O)O,232.23,0.52,93.06,2,9 +63,1,CNC(C)(CCC(C)C(=O)O)C(=O)O,203.24,0.55,86.63,3,6 +64,1,O=C(O)C=CCCCCC(=O)O,172.18,1.27,74.6,2,6 +65,1,NCCCCCCCCCCCC(C(=O)O)=C(CCC(=O)O)C(=O)O,357.45,3.18,137.92,4,16 +66,1,O=C(O)CCCCC(NCCC(=O)O)=C1CCCCNC1,298.38,1.72,98.66,4,9 +67,1,CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O,270.33,2.37,98.99,3,10 +68,1,CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O,218.2,-0.05,115.06,4,5 +69,0,CCCNN(C(=O)O)C(=O)CC(C)C(=O)O,232.24,0.52,106.94,3,6 +70,0,C.CCN.O=CO.O=CO,153.18,0.0,100.62,3,0 +71,1,CCCN(CCC(=O)O)C(CC)C(=O)O,217.26,1.04,77.84,2,8 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,C[SH]1=C2C=1C2CCN(CCCC(=O)O)CC(=O)O,273.35,0.25,77.84,3,9 +74,0,CC(CCC(=O)O)C(=O)O.O,164.16,-0.25,106.1,2,4 +75,1,CCC(CN)CC(C(=O)O)C(=O)O,189.21,0.15,100.62,3,6 +76,1,CCC(CCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,6 +77,1,CCCCCCCCC(CC(=O)O)C(=O)O,230.3,2.91,74.6,2,10 +78,0,CC(=CC1=C=CN1CCC(=O)O)NOC(=O)O,240.21,0.88,99.1,3,6 +79,1,CN(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1,285.34,0.95,98.07,3,8 +80,1,COCCOC(=CC(=O)C(=O)O)COCCOCCCCCC(=O)O,362.38,0.87,128.59,2,17 +81,1,O=C(O)CCOC(CCO)C(=O)C(=O)O,220.18,-1.12,121.13,3,8 +82,1,CCOCCCCCCOCCOC(CCNCCC(=O)O)C(=O)O,363.45,1.52,114.32,3,19 +83,1,Cc1c(CCC(=O)C(=O)O)nnn1CCC(=O)O,255.23,-0.35,122.38,2,7 +84,0,CCCCNC(=O)O.O=CO,163.17,0.75,86.63,3,3 +85,0,O=C(O)ON(CO)C(=O)O,151.07,-0.47,107.3,3,1 +86,1,CCC(COC)C(C)(C(=O)O)C(=O)OCC(=O)O,262.26,0.38,110.13,2,8 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCOCCOC1=C(CC(=O)O)NC(=O)CCCC1,315.32,0.87,122.16,3,9 +89,1,COCCOC(C(=O)O)C(C)(O)COCCOC(C)C(=O)O,324.33,-0.64,131.75,3,13 +90,1,CCOCCCCC(CC)(C(=O)O)C(=O)O,232.28,1.76,83.83,2,9 +91,0,CCCC.O=CO.O=CO,150.17,1.21,74.6,2,1 +92,1,CCN(CC(=O)O)C(=CC(=O)O)CCCOC,245.27,0.79,87.07,2,9 +93,1,CC(C)CCC(CC(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +94,1,CCCC(N)(CN(CCCCCCN)CC(=O)O)C(=O)O,303.4,0.47,129.88,4,13 +95,1,CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC,245.27,0.86,103.7,3,8 +96,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +97,1,CCC(C)CC(=O)NC(C)CCC(CC(=O)O)CC(=O)O,301.38,2.27,103.7,3,11 +98,0,CCCC(C)C(=NC(=O)O)NC(=O)O,202.21,1.77,98.99,3,3 +99,0,C.O=C(O)CCOC(=O)O,150.13,0.79,83.83,2,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224652_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224652_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7f296d4968b92e55a45a799d632828eaf7a3627c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224652_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CCC(CC)CCCC(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O", + "mw": 158.28, + "polararea": 20.23, + "xlogp": 2.97, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 6 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.CC(N)C(C)C(C)CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 46.25, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCNCC(O)=COO.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 81.95, + "xlogp": 0.09, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.C=O.COCCCCNC(C)=O.NCCC1CCN1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H33N3O3", + "mw": 291.44, + "polararea": 93.45, + "xlogp": 0.7, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.C.CCCNC.CCCNCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H38N2O", + "mw": 226.45, + "polararea": 44.29, + "xlogp": 3.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.C.C=C=O.C=CCOO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O3", + "mw": 148.2, + "polararea": 46.53, + "xlogp": 1.94, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.CCCC.CCCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO", + "mw": 151.29, + "polararea": 57.52, + "xlogp": 1.97, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "C.CCCOC(C)=COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O2", + "mw": 146.23, + "polararea": 18.46, + "xlogp": 2.56, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C.C=CC.CCCCC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24O", + "mw": 148.29, + "polararea": 31.5, + "xlogp": 3.2, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 2 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.C.C.C.C.C.C=C(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H32", + "mw": 152.37, + "polararea": 0.0, + "xlogp": 5.4, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "C.C.C#CCOC.C=C1C=COCC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O2", + "mw": 198.31, + "polararea": 18.46, + "xlogp": 3.01, + "heavycnt": 14, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC1CCC1C.CCNN=NN(C)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H26N4", + "mw": 214.36, + "polararea": 39.99, + "xlogp": 2.88, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.C.C.C=C.CC.COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H28O", + "mw": 152.32, + "polararea": 9.23, + "xlogp": 4.0, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C.C#CN.C=CNC.OCCC=NOCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23N3O3", + "mw": 233.31, + "polararea": 100.1, + "xlogp": -0.16, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCCC.CCOCCOCCOCCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H34O4", + "mw": 266.42, + "polararea": 36.92, + "xlogp": 3.15, + "heavycnt": 18, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.C.C.CCCO.O.O=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H22O4", + "mw": 158.24, + "polararea": 85.87, + "xlogp": 1.54, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C.C.C.CC.CC.CNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H31N", + "mw": 153.35, + "polararea": 12.03, + "xlogp": 3.8, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CCC.CCC(C)CO.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO", + "mw": 149.28, + "polararea": 55.23, + "xlogp": 2.6, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.C.C1CCC2(C1)CO2.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 47.53, + "xlogp": 2.76, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C#C.CC(C)O.CNCC(C)n1ccnn1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H26N4O", + "mw": 242.37, + "polararea": 62.97, + "xlogp": 1.33, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C=C(C=C(OC)C(=C)OO)NC.CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO3", + "mw": 201.27, + "polararea": 50.72, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.CC.CCCC.NCOCCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H31NO2", + "mw": 209.37, + "polararea": 55.48, + "xlogp": 2.77, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CCC(N)=O.CCCO.CO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H21NO4", + "mw": 183.25, + "polararea": 115.05, + "xlogp": -0.95, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CCC=O.CCCCCC1CC1(C)CC(=O)NCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO2", + "mw": 269.43, + "polararea": 46.17, + "xlogp": 3.71, + "heavycnt": 19, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "C.CCCCOCCOC.COCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H28O4", + "mw": 224.34, + "polararea": 47.92, + "xlogp": 1.71, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.CCC.CCC1OCCOC(C)OC1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30O3", + "mw": 234.38, + "polararea": 27.69, + "xlogp": 3.62, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.C.CC1(C)CC1O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O2", + "mw": 152.28, + "polararea": 51.73, + "xlogp": 1.86, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.CC=CCCCOC.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22O2", + "mw": 162.27, + "polararea": 29.46, + "xlogp": 2.23, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.C.C=NC.CCCCO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO2", + "mw": 167.29, + "polararea": 64.09, + "xlogp": 1.54, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCN.CNCCC(C)OC.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25N3O", + "mw": 179.31, + "polararea": 82.28, + "xlogp": 0.76, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C=NCC(OC)C(C)CCNC.CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H30N2O", + "mw": 218.38, + "polararea": 33.62, + "xlogp": 2.61, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "C.CC1CN(C=O)CCN1C.CCOCC.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H32N2O3", + "mw": 264.41, + "polararea": 53.01, + "xlogp": 1.07, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.CC.CCCON(C)C.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H26N2O", + "mw": 166.31, + "polararea": 47.47, + "xlogp": 2.71, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "C.CC.CCC1(C)CN2CN3CC21CC3=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H26N2O", + "mw": 226.36, + "polararea": 23.55, + "xlogp": 2.32, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCCNCC.CCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2", + "mw": 148.29, + "polararea": 38.05, + "xlogp": 1.61, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.CCCCC(CC=O)NN=O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20N2O3", + "mw": 192.26, + "polararea": 90.03, + "xlogp": 1.22, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCCC1CC1CN1CC2=C(CCCCNC(O)C1)CC2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O", + "mw": 292.47, + "polararea": 35.5, + "xlogp": 2.91, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCCC.CCCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24O", + "mw": 148.29, + "polararea": 9.23, + "xlogp": 3.49, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CCC(=O)N(C)C(C)C(O)CO.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22N2O3", + "mw": 206.29, + "polararea": 86.79, + "xlogp": -0.83, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.C.C.CC.CCC=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H26O", + "mw": 150.31, + "polararea": 20.23, + "xlogp": 4.4, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 1 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224652_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224652_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..31e81a22f331c716cd373f8150d56b47d1f042fa --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_224652_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,CCC(CC)CCCC(C)O,158.28,2.97,20.23,1,6 +6,0,,0.0,0.0,0.0,0,0 +7,0,,0.0,0.0,0.0,0,0 +8,0,,0.0,0.0,0.0,0,0 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,,0.0,0.0,0.0,0,0 +15,0,,0.0,0.0,0.0,0,0 +16,0,C.CC(N)C(C)C(C)CO,147.26,1.23,46.25,2,3 +17,0,CCNCC(O)=COO.CO,165.19,0.09,81.95,4,4 +18,0,,0.0,0.0,0.0,0,0 +19,0,C.C=O.COCCCCNC(C)=O.NCCC1CCN1,291.44,0.7,93.45,3,7 +20,0,C.C.C.C.CCCNC.CCCNCO,226.45,3.1,44.29,3,5 +21,0,C.C.C=C=O.C=CCOO,148.2,1.94,46.53,1,2 +22,0,C.CCCC.CCCN.O,151.29,1.97,57.52,1,2 +23,0,C.CCCOC(C)=COC,146.23,2.56,18.46,0,4 +24,0,C.C=CC.CCCCC.O,148.29,3.2,31.5,0,2 +25,0,C.C.C.C.C.C.C=C(C)C,152.37,5.4,0.0,0,0 +26,0,C.C.C#CCOC.C=C1C=COCC1,198.31,3.01,18.46,0,1 +27,0,CC1CCC1C.CCNN=NN(C)CC,214.36,2.88,39.99,1,4 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,C.C.C.C=C.CC.COC,152.32,4.0,9.23,0,0 +31,0,,0.0,0.0,0.0,0,0 +32,0,,0.0,0.0,0.0,0,0 +33,0,,0.0,0.0,0.0,0,0 +34,0,C.C#CN.C=CNC.OCCC=NOCO,233.31,-0.16,100.1,4,5 +35,0,,0.0,0.0,0.0,0,0 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,C.CCCC.CCOCCOCCOCCOC,266.42,3.15,36.92,0,11 +44,0,,0.0,0.0,0.0,0,0 +45,0,,0.0,0.0,0.0,0,0 +46,0,C.C.C.CCCO.O.O=O,158.24,1.54,85.87,1,1 +47,0,C.C.C.CC.CC.CNC,153.35,3.8,12.03,1,0 +48,0,,0.0,0.0,0.0,0,0 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,CCC.CCC(C)CO.N,149.28,2.6,55.23,2,2 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,C.C.C1CCC2(C1)CO2.N,147.26,2.76,47.53,1,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,C.C#C.CC(C)O.CNCC(C)n1ccnn1,242.37,1.33,62.97,2,3 +60,0,C=C(C=C(OC)C(=C)OO)NC.CC,201.27,2.28,50.72,2,5 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,C.CC.CCCC.NCOCCCO,209.37,2.77,55.48,2,5 +64,0,CCC(N)=O.CCCO.CO.O,183.25,-0.95,115.05,3,2 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,CCC=O.CCCCCC1CC1(C)CC(=O)NCC,269.43,3.71,46.17,1,8 +68,0,C.CCCCOCCOC.COCCO,224.34,1.71,47.92,1,8 +69,0,C.CCC.CCC1OCCOC(C)OC1C,234.38,3.62,27.69,0,1 +70,0,C.C.C.CC1(C)CC1O.O,152.28,1.86,51.73,1,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,C.CC=CCCCOC.CO,162.27,2.23,29.46,1,4 +73,0,,0.0,0.0,0.0,0,0 +74,0,C.C.C=NC.CCCCO.O,167.29,1.54,64.09,1,2 +75,0,,0.0,0.0,0.0,0,0 +76,0,CCN.CNCCC(C)OC.N,179.31,0.76,82.28,3,4 +77,0,,0.0,0.0,0.0,0,0 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.C=NCC(OC)C(C)CCNC.CC,218.38,2.61,33.62,1,7 +82,0,,0.0,0.0,0.0,0,0 +83,0,C.CC1CN(C=O)CCN1C.CCOCC.CO,264.41,1.07,53.01,1,3 +84,0,C.CC.CCCON(C)C.N,166.31,2.71,47.47,1,3 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,C.CC.CCC1(C)CN2CN3CC21CC3=O,226.36,2.32,23.55,0,1 +91,0,C.CCCNCC.CCN,148.29,1.61,38.05,2,3 +92,0,,0.0,0.0,0.0,0,0 +93,0,C.CCCCC(CC=O)NN=O.O,192.26,1.22,90.03,1,7 +94,0,CCCC1CC1CN1CC2=C(CCCCNC(O)C1)CC2,292.47,2.91,35.5,2,4 +95,0,,0.0,0.0,0.0,0,0 +96,0,C.CCCC.CCCOC,148.29,3.49,9.23,0,3 +97,0,,0.0,0.0,0.0,0,0 +98,0,CCC(=O)N(C)C(C)C(O)CO.CN,206.29,-0.83,86.79,3,4 +99,0,C.C.C.CC.CCC=CO,150.31,4.4,20.23,1,1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225153_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225153_final.json new file mode 100644 index 0000000000000000000000000000000000000000..fffb3dc6426b2db64c6edb4ca8863d6ea210a203 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225153_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "O=C(O)CC(NC(=O)Nc1ccccc1)C1=C=C(C(=O)O)C(O)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H14N2O6", + "mw": 330.3, + "polararea": 135.96, + "xlogp": 1.64, + "heavycnt": 24, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CCCOc1sc(CCC(=O)NC(CNCC)C(=O)O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O6S", + "mw": 372.44, + "polararea": 124.96, + "xlogp": 1.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "Cc1cc(C(O)c2ccc(CC(N)C(=O)O)cc2)cc(C(=O)O)c1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H19NO6", + "mw": 345.35, + "polararea": 141.08, + "xlogp": 1.43, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "COC1(CC(=O)O)C=C2C=CC1(OCO)C1C=COC(C2)C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H20O8", + "mw": 352.34, + "polararea": 122.52, + "xlogp": 0.68, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "O=C(O)c1ccc2c(c1)C1(O)N=c3ccc(C(=O)O)cc3=C1OC2=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H9NO7", + "mw": 339.26, + "polararea": 133.49, + "xlogp": -0.16, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "NC1(C(=O)O)C=CC=C(Cc2nncs2)C=C1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H13N3O4S", + "mw": 307.33, + "polararea": 126.4, + "xlogp": 0.76, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCCC(O)C(OC(=O)C(C)C)C(OC(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O9", + "mw": 308.28, + "polararea": 139.59, + "xlogp": 1.43, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "C=C(C)C(NC(=O)C(CC(=O)O)CC(=O)O)=C(C)C(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H20N2O8", + "mw": 356.33, + "polararea": 170.1, + "xlogp": -0.28, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC(C(=O)O)C1=C=C2C=C1C(S(=O)N1C3=C4C(O)(C=C3)C41C(=O)O)=C2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H11NO6S", + "mw": 357.34, + "polararea": 115.14, + "xlogp": 0.37, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "Cc1cc2cc(c1C(=O)O)C=c1oc(C(=O)O)c(C(=O)O)c1=CC=C2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H12O7", + "mw": 340.29, + "polararea": 125.04, + "xlogp": 1.32, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "C=C(SC(=S)Nc1cc(Cc2nonc2N)cc(C(=O)O)c1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H12N4O5S2", + "mw": 380.41, + "polararea": 151.57, + "xlogp": 1.97, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "C=C(CN1C=c2onc(CC(=O)O)c2=C(CO)C=CS1(=O)=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H14N2O8S", + "mw": 370.34, + "polararea": 158.24, + "xlogp": -2.02, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "O=C(O)COc1ccc(-c2ccc(F)c(OCC(=O)O)c2)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H13FO6", + "mw": 320.27, + "polararea": 93.06, + "xlogp": 2.42, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCN(C1=Cc2cc(C)ccc2N=C(C)O1)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H22N2O5", + "mw": 346.38, + "polararea": 99.43, + "xlogp": 3.01, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "NCCCCC(C(=O)NC(CC(=O)O)C(=O)O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20N2O9", + "mw": 348.31, + "polararea": 204.32, + "xlogp": -1.44, + "heavycnt": 24, + "hbonddonor": 6, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "COc1cccc(-c2cccc(CC(=O)O)c2C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H14O5", + "mw": 286.28, + "polararea": 83.83, + "xlogp": 2.69, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCC1(C(=O)O)C2=CC(=CC1(NC)OC)SC(C)(CC(=O)O)O2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H21NO6S", + "mw": 343.4, + "polararea": 105.09, + "xlogp": 1.77, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "O=C(O)CCC(=CC(=O)Oc1cc(C(F)F)cc(C(F)F)c1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H12F4O6", + "mw": 364.25, + "polararea": 100.9, + "xlogp": 3.34, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "N#CC(OC(=O)O)OC12C(=O)C1(O)c1ccc3cc1C32OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H7NO9", + "mw": 333.21, + "polararea": 163.38, + "xlogp": 0.02, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 4 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "O=C(O)c1cc(NC(=O)c2ccc3c(c2)[N+]3([O-])O)c(O)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H10N2O8", + "mw": 346.25, + "polararea": 167.22, + "xlogp": 1.88, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCCN(CC=C(C)C(=O)O)C(=O)C(CC(=O)O)NC(=O)CCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26N2O7", + "mw": 358.39, + "polararea": 144.24, + "xlogp": -0.01, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "O=C(O)CCNC(C(=O)O)C(O)(O)C(=O)c1cccc2ccccc12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H17NO7", + "mw": 347.32, + "polararea": 144.16, + "xlogp": 0.22, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "CC(=O)c1cc2c(cc1O)C(O)=C2OC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H10O8", + "mw": 294.22, + "polararea": 141.36, + "xlogp": 0.85, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(C=O)C(=O)Oc1cc(C(C(=O)O)C(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H12O9", + "mw": 324.24, + "polararea": 155.27, + "xlogp": 0.38, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCCCCCC(CO)(CCCC(=O)O)CC(C)(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O5", + "mw": 330.47, + "polararea": 94.83, + "xlogp": 4.08, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "O=C(O)C1=CC=C2C=CC3CCC(CC3)CN3C(=O)C2C13C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H19NO5", + "mw": 329.35, + "polararea": 94.91, + "xlogp": 1.6, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(=O)c1ccc(NCC(=O)O)cc1C(=O)c1ccc(C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H15NO6", + "mw": 341.32, + "polararea": 120.77, + "xlogp": 2.31, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "O=C(O)C1=CC2=C3C4=CC=C(CC1=C2)C43CC(C(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H14O7", + "mw": 342.3, + "polararea": 132.13, + "xlogp": 1.04, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(=O)C1(CC)C=CC(C)=CC(C(=O)O)=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20O5", + "mw": 292.33, + "polararea": 91.67, + "xlogp": 2.73, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "COC1=CC=CC(S(=O)(=O)NCC(=O)O)=Cc2ccc(C(=O)O)cc21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H15NO7S", + "mw": 365.36, + "polararea": 130.0, + "xlogp": 1.29, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "O=C(O)CCOC12C=C3C=CC1=S(Cc1cccc2c1)C(C(=O)O)C3", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C19H18O5S", + "mw": 358.42, + "polararea": 83.83, + "xlogp": 2.68, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "O=C(O)c1cccc(C2(C(=O)O)C(O)=COC=C2c2ccsc2)c1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H12O7S", + "mw": 360.34, + "polararea": 124.29, + "xlogp": 2.95, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CC=O.NCC(=O)O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO6", + "mw": 181.14, + "polararea": 137.92, + "xlogp": -0.54, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCCCCCC(C(=O)O)C(=O)Nc1csc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H19NO5S", + "mw": 313.38, + "polararea": 103.7, + "xlogp": 3.06, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=C(O)C(=O)Nc1ccc(C(=O)O)s1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H5NO5S", + "mw": 215.19, + "polararea": 103.7, + "xlogp": 0.47, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC1C=C(CN(O)C(Cc2cccc(OC(=O)O)c2)C(=O)O)OCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H21NO7", + "mw": 351.36, + "polararea": 116.53, + "xlogp": 2.37, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CC(=O)OC(C=C(C)C(=O)O)CC(C)C(CCC(C)(C)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H30O7", + "mw": 358.43, + "polararea": 121.13, + "xlogp": 2.62, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "COC(NC(=O)c1ccccc1C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H11NO6", + "mw": 253.21, + "polararea": 112.93, + "xlogp": 0.17, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "O=C(O)COc1cccc(-c2ccc3c(c2)CCCC3)c1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H20O5", + "mw": 340.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "COC(=O)CC12C=CC=C(CC(=O)O)C1=CC1=C(C(=O)O)C12CCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H18O7", + "mw": 346.34, + "polararea": 121.13, + "xlogp": 1.21, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCNS(=O)(=O)c1cnc2coc(C(=O)O)c(C(=CC(=O)O)CC)c1-2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H16N2O7S", + "mw": 368.37, + "polararea": 146.8, + "xlogp": 1.65, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CC(C)(CC(Cc1ccccc1)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H18O4", + "mw": 250.29, + "polararea": 74.6, + "xlogp": 2.43, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CN(CCCN(CCO)CCCO)c1ccc(C(=O)O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H26N2O6", + "mw": 354.4, + "polararea": 121.54, + "xlogp": 0.59, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CC(C)(CO)NC(=O)CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 123.93, + "xlogp": -0.17, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "COc1ccc2nccc(C=C(SC=S)C(=O)O)c2c1C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H11NO6S2", + "mw": 377.4, + "polararea": 113.79, + "xlogp": 2.63, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CCCCN(CCCC(C)=S1(=O)C=CC(=O)C(C(=O)O)=C1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H25NO6S", + "mw": 371.46, + "polararea": 111.98, + "xlogp": 1.49, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "O=C(O)Cc1ccc(F)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H7FO4", + "mw": 198.15, + "polararea": 74.6, + "xlogp": 1.15, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CC1C2(C)C(=O)C(C(=O)O)C(C(=O)O)C12c1ccc(OOC=O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H16O8", + "mw": 348.31, + "polararea": 127.2, + "xlogp": 1.03, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "O=C(O)C1=C(C(=O)O)C(CO)=C(CCCc2ccccc2)OC(S)=N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H17NO6S", + "mw": 363.39, + "polararea": 116.42, + "xlogp": 2.0, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "CC12C=CC=CC1=C2CCCNC(=O)C(CCC(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 123.93, + "xlogp": 1.25, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCN(CCc1cc(C(=O)O)ccc1C(N)C(=O)O)S(=O)(=O)N(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H23N3O6S", + "mw": 373.43, + "polararea": 141.24, + "xlogp": 0.14, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCCN(CCCCCCC(CCO)C(=O)CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33NO6", + "mw": 359.46, + "polararea": 115.14, + "xlogp": 2.17, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "CCN1CC(C)=C(C)C2=C(CNC(CC(=O)O)C(=O)O)C3=CC3=CC21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H24N2O4", + "mw": 344.41, + "polararea": 89.87, + "xlogp": 1.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "NC(CCC(=O)O)CNC(=O)C(C(=O)O)N1CCCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25N3O7", + "mw": 359.38, + "polararea": 170.26, + "xlogp": -0.92, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CC(=O)O.O.O=C1C=NC=NC1.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12N2O6", + "mw": 220.18, + "polararea": 147.89, + "xlogp": -1.36, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "COc1ccccc1NC(=O)C(O)=C(C(=O)O)C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H13NO8", + "mw": 323.26, + "polararea": 150.23, + "xlogp": 0.57, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "COC(=O)C(C)(C)NC(=O)c1cccc(C(CCC(=O)O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H21NO7", + "mw": 351.36, + "polararea": 130.0, + "xlogp": 1.4, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "COc1ccc(C(=O)O)cc1CC(=Cc1cccs1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H14O5S", + "mw": 318.35, + "polararea": 83.83, + "xlogp": 3.17, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)OC1n2oc(=O)cc2C(C(=O)O)OC1(CCCCS)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H15NO10S", + "mw": 377.33, + "polararea": 165.5, + "xlogp": 0.71, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "COCC(C)(COC)C(=O)C(=CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H16O8", + "mw": 288.25, + "polararea": 127.2, + "xlogp": -0.48, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "Nc1ccc(O)c(NCC(=O)Nc2c(C(=O)O)cccc2C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H15N3O6", + "mw": 345.31, + "polararea": 161.98, + "xlogp": 1.42, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CC(C)(CCCO)C(C(=O)O)c1ccccc1C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H24O7", + "mw": 352.38, + "polararea": 132.13, + "xlogp": 2.3, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CC1(C(=O)O)C(=CC(=O)O)C=C(F)C=C1C1=C(O)C(=O)C(O)=CC1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H11FO8", + "mw": 350.25, + "polararea": 149.2, + "xlogp": 1.29, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC1=C(CCC(Oc2ccccc2C(=O)O)C(=O)O)NC(=O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H21NO6", + "mw": 347.37, + "polararea": 112.93, + "xlogp": 2.57, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "O=C(O)CCNC(=O)C=C(c1ccccc1)c1ccccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H17NO5", + "mw": 339.35, + "polararea": 103.7, + "xlogp": 2.41, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCn1cc2c3c(c(C(=O)O)c(O)cc31)C(C(=O)O)=C2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H15NO7", + "mw": 345.31, + "polararea": 137.06, + "xlogp": 2.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "Cc1ccc(CCCC(=O)O)c2c(C(=O)O)cc(OCCCO)cc12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H22O6", + "mw": 346.38, + "polararea": 104.06, + "xlogp": 3.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "COC(=O)C1C(C(O)CCC(=O)O)CC(C)(C(C)(O)C=O)C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O9", + "mw": 360.36, + "polararea": 158.43, + "xlogp": -0.32, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCCCCC(=O)NC(CC(O)COCC(C)(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 153.39, + "xlogp": 0.13, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "CC(=O)NCCCCNC(=O)SC(=CC1=C(O)C(C(=O)O)=C1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H18N2O7S", + "mw": 370.38, + "polararea": 153.03, + "xlogp": 1.15, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "C=CC(OC(C)=O)C(C)(C(=O)O)C(CC(=O)O)OC(=O)CCC(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H21NO9", + "mw": 359.33, + "polararea": 170.29, + "xlogp": -0.15, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCCCN(CN1CCCCC1)CC1(C(=O)O)C=CC=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H28N2O4", + "mw": 336.43, + "polararea": 81.08, + "xlogp": 2.18, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "C=O.N.O=C(O)C1CCCCC1.O=C(O)CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO7", + "mw": 321.37, + "polararea": 163.97, + "xlogp": 2.34, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "NC1=CC23C(=C1)C2=c1cc(C(=O)O)ccc1=CC1=CC3(C(=O)O)S1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H11NO5S", + "mw": 353.36, + "polararea": 117.69, + "xlogp": -0.42, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "O=NOC1C(O)C2(O)OC1(OC(=O)O)C2(CO)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C8H9NO12", + "mw": 311.16, + "polararea": 201.64, + "xlogp": -2.04, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 11, + "rotbonds": 5 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225153_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225153_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..2317036327f1013beb1912078ddf0147a9a9aa38 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225153_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,O=C(O)CC(NC(=O)Nc1ccccc1)C1=C=C(C(=O)O)C(O)=C1,330.3,1.64,135.96,5,6 +1,0,,0.0,0.0,0.0,0,0 +2,1,CCCOc1sc(CCC(=O)NC(CNCC)C(=O)O)cc1C(=O)O,372.44,1.35,124.96,4,12 +3,0,,0.0,0.0,0.0,0,0 +4,1,Cc1cc(C(O)c2ccc(CC(N)C(=O)O)cc2)cc(C(=O)O)c1O,345.35,1.43,141.08,5,6 +5,0,,0.0,0.0,0.0,0,0 +6,0,COC1(CC(=O)O)C=C2C=CC1(OCO)C1C=COC(C2)C1C(=O)O,352.34,0.68,122.52,3,6 +7,1,O=C(O)c1ccc2c(c1)C1(O)N=c3ccc(C(=O)O)cc3=C1OC2=O,339.26,-0.16,133.49,3,2 +8,0,,0.0,0.0,0.0,0,0 +9,1,NC1(C(=O)O)C=CC=C(Cc2nncs2)C=C1CC(=O)O,307.33,0.76,126.4,3,5 +10,1,CCCC(O)C(OC(=O)C(C)C)C(OC(=O)O)OC(=O)O,308.28,1.43,139.59,3,8 +11,1,C=C(C)C(NC(=O)C(CC(=O)O)CC(=O)O)=C(C)C(=O)NCC(=O)O,356.33,-0.28,170.1,5,10 +12,0,CC(C(=O)O)C1=C=C2C=C1C(S(=O)N1C3=C4C(O)(C=C3)C41C(=O)O)=C2,357.34,0.37,115.14,3,5 +13,1,Cc1cc2cc(c1C(=O)O)C=c1oc(C(=O)O)c(C(=O)O)c1=CC=C2,340.29,1.32,125.04,3,3 +14,1,C=C(SC(=S)Nc1cc(Cc2nonc2N)cc(C(=O)O)c1)C(=O)O,380.41,1.97,151.57,4,6 +15,1,C=C(CN1C=c2onc(CC(=O)O)c2=C(CO)C=CS1(=O)=O)C(=O)O,370.34,-2.02,158.24,3,6 +16,1,O=C(O)COc1ccc(-c2ccc(F)c(OCC(=O)O)c2)cc1,320.27,2.42,93.06,2,7 +17,0,,0.0,0.0,0.0,0,0 +18,1,CCN(C1=Cc2cc(C)ccc2N=C(C)O1)C(CCC(=O)O)C(=O)O,346.38,3.01,99.43,2,7 +19,1,NCCCCC(C(=O)NC(CC(=O)O)C(=O)O)C(C(=O)O)C(=O)O,348.31,-1.44,204.32,6,12 +20,0,,0.0,0.0,0.0,0,0 +21,1,COc1cccc(-c2cccc(CC(=O)O)c2C(=O)O)c1,286.28,2.69,83.83,2,5 +22,0,CCC1(C(=O)O)C2=CC(=CC1(NC)OC)SC(C)(CC(=O)O)O2,343.4,1.77,105.09,3,6 +23,0,,0.0,0.0,0.0,0,0 +24,1,O=C(O)CCC(=CC(=O)Oc1cc(C(F)F)cc(C(F)F)c1)C(=O)O,364.25,3.34,100.9,2,8 +25,0,N#CC(OC(=O)O)OC12C(=O)C1(O)c1ccc3cc1C32OC(=O)O,333.21,0.02,163.38,3,4 +26,1,O=C(O)c1cc(NC(=O)c2ccc3c(c2)[N+]3([O-])O)c(O)c(C(=O)O)c1,346.25,1.88,167.22,5,4 +27,1,CCCN(CC=C(C)C(=O)O)C(=O)C(CC(=O)O)NC(=O)CCCO,358.39,-0.01,144.24,4,12 +28,1,O=C(O)CCNC(C(=O)O)C(O)(O)C(=O)c1cccc2ccccc12,347.32,0.22,144.16,5,8 +29,0,CC(=O)c1cc2c(cc1O)C(O)=C2OC(C(=O)O)C(=O)O,294.22,0.85,141.36,4,5 +30,1,CC(C=O)C(=O)Oc1cc(C(C(=O)O)C(=O)O)ccc1C(=O)O,324.24,0.38,155.27,3,7 +31,1,CCCCCCC(CO)(CCCC(=O)O)CC(C)(C)CC(=O)O,330.47,4.08,94.83,3,14 +32,0,O=C(O)C1=CC=C2C=CC3CCC(CC3)CN3C(=O)C2C13C(=O)O,329.35,1.6,94.91,2,2 +33,1,CC(=O)c1ccc(NCC(=O)O)cc1C(=O)c1ccc(C(=O)O)cc1,341.32,2.31,120.77,3,7 +34,0,O=C(O)C1=CC2=C3C4=CC=C(CC1=C2)C43CC(C(=O)O)C(O)C(=O)O,342.3,1.04,132.13,4,6 +35,1,CCCC(=O)C1(CC)C=CC(C)=CC(C(=O)O)=C1C(=O)O,292.33,2.73,91.67,2,6 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,1,COC1=CC=CC(S(=O)(=O)NCC(=O)O)=Cc2ccc(C(=O)O)cc21,365.36,1.29,130.0,3,6 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,O=C(O)CCOC12C=C3C=CC1=S(Cc1cccc2c1)C(C(=O)O)C3,358.42,2.68,83.83,2,5 +42,0,,0.0,0.0,0.0,0,0 +43,1,O=C(O)c1cccc(C2(C(=O)O)C(O)=COC=C2c2ccsc2)c1O,360.34,2.95,124.29,4,4 +44,0,,0.0,0.0,0.0,0,0 +45,0,CC=O.NCC(=O)O.O=C(O)O,181.14,-0.54,137.92,4,1 +46,1,CCCCCCC(C(=O)O)C(=O)Nc1csc(C(=O)O)c1,313.38,3.06,103.7,3,9 +47,1,O=C(O)C(=O)Nc1ccc(C(=O)O)s1,215.19,0.47,103.7,3,2 +48,1,CC1C=C(CN(O)C(Cc2cccc(OC(=O)O)c2)C(=O)O)OCC1,351.36,2.37,116.53,3,7 +49,1,CC(=O)OC(C=C(C)C(=O)O)CC(C)C(CCC(C)(C)O)CC(=O)O,358.43,2.62,121.13,3,11 +50,1,COC(NC(=O)c1ccccc1C(=O)O)C(=O)O,253.21,0.17,112.93,3,5 +51,1,O=C(O)COc1cccc(-c2ccc3c(c2)CCCC3)c1CC(=O)O,340.38,3.32,83.83,2,6 +52,0,COC(=O)CC12C=CC=C(CC(=O)O)C1=CC1=C(C(=O)O)C12CCO,346.34,1.21,121.13,3,7 +53,1,CCNS(=O)(=O)c1cnc2coc(C(=O)O)c(C(=CC(=O)O)CC)c1-2,368.37,1.65,146.8,3,7 +54,0,,0.0,0.0,0.0,0,0 +55,1,CC(C)(CC(Cc1ccccc1)C(=O)O)C(=O)O,250.29,2.43,74.6,2,6 +56,1,CN(CCCN(CCO)CCCO)c1ccc(C(=O)O)cc1C(=O)O,354.4,0.59,121.54,4,12 +57,0,,0.0,0.0,0.0,0,0 +58,1,CC(C)(CO)NC(=O)CC(CC(=O)O)CC(=O)O,261.27,-0.17,123.93,4,8 +59,1,COc1ccc2nccc(C=C(SC=S)C(=O)O)c2c1C(=O)C(=O)O,377.4,2.63,113.79,2,7 +60,1,CCCCN(CCCC(C)=S1(=O)C=CC(=O)C(C(=O)O)=C1)CC(=O)O,371.46,1.49,111.98,2,10 +61,0,,0.0,0.0,0.0,0,0 +62,1,O=C(O)Cc1ccc(F)cc1C(=O)O,198.15,1.15,74.6,2,3 +63,1,CC1C2(C)C(=O)C(C(=O)O)C(C(=O)O)C12c1ccc(OOC=O)cc1,348.31,1.03,127.2,2,6 +64,1,O=C(O)C1=C(C(=O)O)C(CO)=C(CCCc2ccccc2)OC(S)=N1,363.39,2.0,116.42,4,7 +65,0,CC12C=CC=CC1=C2CCCNC(=O)C(CCC(=O)O)C(O)C(=O)O,349.38,1.25,123.93,4,10 +66,1,CCN(CCc1cc(C(=O)O)ccc1C(N)C(=O)O)S(=O)(=O)N(C)C,373.43,0.14,141.24,3,9 +67,0,,0.0,0.0,0.0,0,0 +68,1,CCCN(CCCCCCC(CCO)C(=O)CCC(=O)O)CC(=O)O,359.46,2.17,115.14,3,17 +69,0,,0.0,0.0,0.0,0,0 +70,0,,0.0,0.0,0.0,0,0 +71,0,CCN1CC(C)=C(C)C2=C(CNC(CC(=O)O)C(=O)O)C3=CC3=CC21,344.41,1.72,89.87,3,7 +72,1,NC(CCC(=O)O)CNC(=O)C(C(=O)O)N1CCCCCC1C(=O)O,359.38,-0.92,170.26,5,9 +73,0,CC(=O)O.O.O=C1C=NC=NC1.O=CO,220.18,-1.36,147.89,2,0 +74,1,COc1ccccc1NC(=O)C(O)=C(C(=O)O)C(=O)CC(=O)O,323.26,0.57,150.23,4,7 +75,1,COC(=O)C(C)(C)NC(=O)c1cccc(C(CCC(=O)O)C(=O)O)c1,351.36,1.4,130.0,3,8 +76,0,,0.0,0.0,0.0,0,0 +77,1,COc1ccc(C(=O)O)cc1CC(=Cc1cccs1)C(=O)O,318.35,3.17,83.83,2,6 +78,1,O=C(O)OC1n2oc(=O)cc2C(C(=O)O)OC1(CCCCS)C(=O)O,377.33,0.71,165.5,4,7 +79,1,COCC(C)(COC)C(=O)C(=CC(=O)O)C(=O)C(=O)O,288.25,-0.48,127.2,2,9 +80,1,Nc1ccc(O)c(NCC(=O)Nc2c(C(=O)O)cccc2C(=O)O)c1,345.31,1.42,161.98,6,6 +81,0,,0.0,0.0,0.0,0,0 +82,1,CC(C)(CCCO)C(C(=O)O)c1ccccc1C(CC(=O)O)C(=O)O,352.38,2.3,132.13,4,10 +83,0,,0.0,0.0,0.0,0,0 +84,1,CC1(C(=O)O)C(=CC(=O)O)C=C(F)C=C1C1=C(O)C(=O)C(O)=CC1=O,350.25,1.29,149.2,4,3 +85,0,,0.0,0.0,0.0,0,0 +86,1,CCC1=C(CCC(Oc2ccccc2C(=O)O)C(=O)O)NC(=O)CC1,347.37,2.57,112.93,3,8 +87,1,O=C(O)CCNC(=O)C=C(c1ccccc1)c1ccccc1C(=O)O,339.35,2.41,103.7,3,7 +88,1,O=C(O)CCCCn1cc2c3c(c(C(=O)O)c(O)cc31)C(C(=O)O)=C2,345.31,2.24,137.06,4,7 +89,1,Cc1ccc(CCCC(=O)O)c2c(C(=O)O)cc(OCCCO)cc12,346.38,3.01,104.06,3,9 +90,0,,0.0,0.0,0.0,0,0 +91,1,COC(=O)C1C(C(O)CCC(=O)O)CC(C)(C(C)(O)C=O)C1C(=O)O,360.36,-0.32,158.43,4,8 +92,1,CCCCCCC(=O)NC(CC(O)COCC(C)(O)C(=O)O)C(=O)O,363.41,0.13,153.39,5,14 +93,0,CC(=O)NCCCCNC(=O)SC(=CC1=C(O)C(C(=O)O)=C1)C(=O)O,370.38,1.15,153.03,5,9 +94,0,,0.0,0.0,0.0,0,0 +95,1,C=CC(OC(C)=O)C(C)(C(=O)O)C(CC(=O)O)OC(=O)CCC(N)=O,359.33,-0.15,170.29,3,11 +96,1,O=C(O)CCCCN(CN1CCCCC1)CC1(C(=O)O)C=CC=C1,336.43,2.18,81.08,2,10 +97,0,C=O.N.O=C(O)C1CCCCC1.O=C(O)CCCCC(=O)O,321.37,2.34,163.97,4,6 +98,0,NC1=CC23C(=C1)C2=c1cc(C(=O)O)ccc1=CC1=CC3(C(=O)O)S1=O,353.36,-0.42,117.69,3,2 +99,0,O=NOC1C(O)C2(O)OC1(OC(=O)O)C2(CO)OC(=O)O,311.16,-2.04,201.64,5,5 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225203_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225203_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d73a08f8d07e9a79205c7bd80cde7430d3bcb4f8 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225203_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C=C(c1ccccc1OC)N1CCN(C)CCOc2ccccc21", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C21H28N2O2", + "mw": 340.47, + "polararea": 24.94, + "xlogp": 4.13, + "heavycnt": 25, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "C.CCC(=O)C1=Nc2cccc(c2)NCC(C2CC2)=C1.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H24N2O2", + "mw": 288.39, + "polararea": 72.96, + "xlogp": 3.31, + "heavycnt": 21, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "C.CO.COC(=O)O.Cc1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 66.76, + "xlogp": 2.55, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225203_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225203_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..9fe54bac17e9a3ae29d61764352c0e28e4a4ff87 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225203_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,,0.0,0.0,0.0,0,0 +8,0,C.C=C(c1ccccc1OC)N1CCN(C)CCOc2ccccc21,340.47,4.13,24.94,0,3 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,,0.0,0.0,0.0,0,0 +15,0,,0.0,0.0,0.0,0,0 +16,0,,0.0,0.0,0.0,0,0 +17,0,,0.0,0.0,0.0,0,0 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,,0.0,0.0,0.0,0,0 +21,0,,0.0,0.0,0.0,0,0 +22,0,,0.0,0.0,0.0,0,0 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,,0.0,0.0,0.0,0,0 +26,0,,0.0,0.0,0.0,0,0 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,,0.0,0.0,0.0,0,0 +31,0,,0.0,0.0,0.0,0,0 +32,0,,0.0,0.0,0.0,0,0 +33,0,,0.0,0.0,0.0,0,0 +34,0,,0.0,0.0,0.0,0,0 +35,0,C.CCC(=O)C1=Nc2cccc(c2)NCC(C2CC2)=C1.O,288.39,3.31,72.96,1,3 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,,0.0,0.0,0.0,0,0 +48,0,,0.0,0.0,0.0,0,0 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,,0.0,0.0,0.0,0,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,,0.0,0.0,0.0,0,0 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,,0.0,0.0,0.0,0,0 +64,0,,0.0,0.0,0.0,0,0 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,,0.0,0.0,0.0,0,0 +68,0,,0.0,0.0,0.0,0,0 +69,0,,0.0,0.0,0.0,0,0 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,,0.0,0.0,0.0,0,0 +73,0,C.CO.COC(=O)O.Cc1ccccc1,216.28,2.55,66.76,2,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,,0.0,0.0,0.0,0,0 +77,0,,0.0,0.0,0.0,0,0 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,,0.0,0.0,0.0,0,0 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,,0.0,0.0,0.0,0,0 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,,0.0,0.0,0.0,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225337_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225337_final.json new file mode 100644 index 0000000000000000000000000000000000000000..039a2bfa3b7ea663d6f3fc0125f2a8421a04400c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225337_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.C.C.N.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H21NO5", + "mw": 175.22, + "polararea": 141.1, + "xlogp": 0.65, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCN(CC)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCOCC(=C(CCN)CC(=O)O)C(C)(OCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.36, + "polararea": 119.08, + "xlogp": 1.02, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O4", + "mw": 200.23, + "polararea": 74.6, + "xlogp": 2.05, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "C.C.CO.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H18O6", + "mw": 174.19, + "polararea": 126.33, + "xlogp": -0.54, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCC(OC)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 83.83, + "xlogp": 0.86, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.C.C.C.CCC(=O)O.CCNOC.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H35NO6", + "mw": 277.4, + "polararea": 127.36, + "xlogp": 2.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "NCCCCNC(=O)C(=CC(=O)O)NCCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21N3O6", + "mw": 315.33, + "polararea": 158.82, + "xlogp": -1.17, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCC(N)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.82, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "C.O=CO.O=CO.OCCC(O)OO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O8", + "mw": 216.19, + "polararea": 144.52, + "xlogp": -0.79, + "heavycnt": 14, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCNc1cc(C(C)C)c(C(=O)O)c(C(C)(C)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H23NO4", + "mw": 293.36, + "polararea": 86.63, + "xlogp": 3.3, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "NCCCC(O)(CCCCCN1CC(C(=O)O)C1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O5", + "mw": 316.4, + "polararea": 124.09, + "xlogp": 0.51, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCOC(C(=O)O)=C(C)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 93.06, + "xlogp": 0.44, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CC.CC(=O)O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 100.62, + "xlogp": 1.38, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.1, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "COCCOCCCOCCOC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O8", + "mw": 292.28, + "polararea": 111.52, + "xlogp": 0.13, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.CC1=CCC1.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H24O5", + "mw": 224.3, + "polararea": 94.83, + "xlogp": 3.56, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 117.69, + "xlogp": -1.35, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC(C)O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": -0.21, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "COC(=O)O.N.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H11NO6", + "mw": 157.12, + "polararea": 150.33, + "xlogp": -0.65, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CNC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CCC.CCOC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO5", + "mw": 213.27, + "polararea": 118.83, + "xlogp": 1.63, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CCC(C)=C(C)OC(=O)O.CN.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 109.85, + "xlogp": 1.66, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C.N.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H18N2O4", + "mw": 158.2, + "polararea": 144.6, + "xlogp": 1.0, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "C=C(C)C.CCC.N.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25NO5", + "mw": 227.3, + "polararea": 141.1, + "xlogp": 1.74, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C=NC(C)C.CC.O=C(O)NO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20N2O5", + "mw": 224.26, + "polararea": 119.22, + "xlogp": 1.47, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.C.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16O5", + "mw": 156.18, + "polararea": 94.83, + "xlogp": 0.28, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "COC(C(=O)O)=C(C)C(C)=C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 83.83, + "xlogp": 1.8, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCC(C#CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "C.C=C=C.CC1CC1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O4", + "mw": 204.27, + "polararea": 74.6, + "xlogp": 2.41, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "Cc1cn(CCC(O)C(COCCC(=O)O)OCC(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21N3O7", + "mw": 331.33, + "polararea": 144.0, + "xlogp": -0.7, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCCCCCCCC(=O)O.NCC(=O)O.O=C1CC1.OC1CC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO6", + "mw": 347.45, + "polararea": 137.92, + "xlogp": 2.34, + "heavycnt": 24, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CCC(C)OC(C(=O)O)c1cccc(NCCC(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H21NO5", + "mw": 295.34, + "polararea": 95.86, + "xlogp": 2.51, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCCC(N)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "C.C.C.CC.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H26O5", + "mw": 202.29, + "polararea": 94.83, + "xlogp": 1.94, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CNNC.COCC(=O)O.N.N.NO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H29N5O6", + "mw": 279.34, + "polararea": 224.14, + "xlogp": -0.95, + "heavycnt": 18, + "hbonddonor": 8, + "hbondacc": 9, + "rotbonds": 3 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "F.N.O=C(O)C1CC1.O=C(O)CCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18FNO5", + "mw": 227.23, + "polararea": 129.83, + "xlogp": 0.64, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 83.83, + "xlogp": 0.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 104.03, + "xlogp": -0.32, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(C)(CCCCC(=O)O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCCCC(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.9, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": -0.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "COCCOCC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O6", + "mw": 276.33, + "polararea": 93.06, + "xlogp": 1.78, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.N.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H15NO5", + "mw": 157.17, + "polararea": 129.83, + "xlogp": 1.36, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "COCNC1CN(C(=O)O)CCC1CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O5", + "mw": 274.32, + "polararea": 99.1, + "xlogp": 0.8, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "COC(C)C(C)(CC(C)C(=O)O)C(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.83, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16O5", + "mw": 156.18, + "polararea": 106.1, + "xlogp": 0.24, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "O=C(O)N1CCOCCO1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO8", + "mw": 239.18, + "polararea": 133.6, + "xlogp": -0.67, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.CCC1CC1C.CO.N.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H28N2O5", + "mw": 256.34, + "polararea": 155.85, + "xlogp": 1.78, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.C.CC(=O)O.CCNC.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO5", + "mw": 213.27, + "polararea": 106.86, + "xlogp": 1.81, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC(N)=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO5", + "mw": 163.13, + "polararea": 117.69, + "xlogp": -0.96, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)NC(C(=O)O)C(CCC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 86.63, + "xlogp": 1.45, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCC(C)=C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O4", + "mw": 200.23, + "polararea": 74.6, + "xlogp": 2.05, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(C(=O)O)=C(CO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 94.83, + "xlogp": -0.15, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "COCCN(CCNC(=O)C(=O)CCOC(C)=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 142.47, + "xlogp": -0.9, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "O=C(O)CCC(CCCCCCOCCO)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 104.06, + "xlogp": 2.29, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 15 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CCN(CCC=C(NN=N)C(CN)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N5O4", + "mw": 273.29, + "polararea": 152.1, + "xlogp": 0.46, + "heavycnt": 19, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCCCCC(C)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.44, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "CCC1CC1=O.CNNCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 115.73, + "xlogp": -0.52, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.C.C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O4", + "mw": 156.22, + "polararea": 74.6, + "xlogp": 1.95, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C(=O)O)C(CCCO)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 94.83, + "xlogp": 0.96, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(C)=C(C=C(NCCCC(=O)O)C(=O)O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 112.65, + "xlogp": 0.7, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.CC(=O)O.COC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O6", + "mw": 170.16, + "polararea": 115.33, + "xlogp": 0.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "NCCN(C=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10N2O5", + "mw": 190.16, + "polararea": 120.93, + "xlogp": -2.06, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CC(CCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 94.83, + "xlogp": -0.07, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(C)=C(C)OC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 83.83, + "xlogp": 2.02, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "C=C=C(C)C(=C)NC.O.O=C(O)O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO7", + "mw": 251.23, + "polararea": 158.59, + "xlogp": 1.07, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.C.C.CC.CC1CCN1.CCO.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H39NO6", + "mw": 305.46, + "polararea": 138.36, + "xlogp": 1.88, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCCOCOC(COC(C)CCCC(=O)O)C(O)(C(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O8", + "mw": 364.44, + "polararea": 122.52, + "xlogp": 1.89, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCN(CCC(=O)O)COC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 104.14, + "xlogp": -0.63, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "NCCCC(CCCCCCCCCCCO)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H35NO5", + "mw": 357.49, + "polararea": 120.85, + "xlogp": 3.47, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 17 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CC(N)(CCCCC(=O)O)CC(C(=O)O)N1CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 103.63, + "xlogp": 0.51, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=CN.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 135.62, + "xlogp": 0.29, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "C.NC(=O)O.NO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H12N2O5", + "mw": 156.14, + "polararea": 146.87, + "xlogp": -0.71, + "heavycnt": 10, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.C.CC(O)CCO.CCON.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H29NO7", + "mw": 275.34, + "polararea": 150.31, + "xlogp": 0.32, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCC(C=CCO)c1cccc(CC(CC(=O)O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H22O5", + "mw": 306.36, + "polararea": 94.83, + "xlogp": 2.45, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCOCC(OCCCCCC)(C(=O)O)C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22O7", + "mw": 314.33, + "polararea": 110.13, + "xlogp": 1.1, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCCCC(CCNCC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 1.33, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.C.C.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H19NO4", + "mw": 157.21, + "polararea": 109.6, + "xlogp": 1.47, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "CC(=O)O.CC(O)ON.CCNO.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O8", + "mw": 262.26, + "polararea": 193.84, + "xlogp": -1.83, + "heavycnt": 17, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "O=C(O)CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 111.9, + "xlogp": 0.03, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "COCC1(CCCO)CC(C(=O)O)(N(C)CCC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.36, + "polararea": 107.3, + "xlogp": 0.42, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CC.CC.CCCC(C)C.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H33NO4", + "mw": 255.4, + "polararea": 109.6, + "xlogp": 4.06, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.C.C.C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O4", + "mw": 156.22, + "polararea": 74.6, + "xlogp": 1.95, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCOc1ccc(OCCCC(=O)O)cc1C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H16O7", + "mw": 296.28, + "polararea": 110.13, + "xlogp": 1.6, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.CNC(=O)O.N.N.N.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H26N4O5", + "mw": 222.29, + "polararea": 223.13, + "xlogp": 0.52, + "heavycnt": 14, + "hbonddonor": 6, + "hbondacc": 5, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.C.C.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H19NO4", + "mw": 157.21, + "polararea": 109.6, + "xlogp": 1.47, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225337_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225337_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..2145650fdda1b82e109fe10db9c50c1b0717aea8 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225337_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.C.C.N.O.O=CO.O=CO,175.22,0.65,141.1,3,0 +1,1,CCN(CC)C(CC(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +2,1,CC(OCC(=O)O)C(=O)O,148.11,-0.44,83.83,2,4 +3,1,CCOCC(=C(CCN)CC(=O)O)C(C)(OCC)C(=O)O,303.36,1.02,119.08,3,11 +4,1,CCC(CCCC(=O)O)=C(C)C(=O)O,200.23,2.05,74.6,2,6 +5,0,C.C.CO.O.O=CO.O=CO,174.19,-0.54,126.33,3,0 +6,1,CCC(OC)=C(CC(=O)O)C(=O)O,188.18,0.86,83.83,2,5 +7,0,C.C.C.C.CCC(=O)O.CCNOC.O.O=CO,277.4,2.06,127.36,3,3 +8,1,NCCCCNC(=O)C(=CC(=O)O)NCCCC(=O)C(=O)O,315.33,-1.17,158.82,5,12 +9,1,CCCCC(N)(CCC(=O)O)C(=O)O,203.24,0.82,100.62,3,7 +10,0,C.O=CO.O=CO.OCCC(O)OO,216.19,-0.79,144.52,5,3 +11,1,CCNc1cc(C(C)C)c(C(=O)O)c(C(C)(C)C(=O)O)c1,293.36,3.3,86.63,3,6 +12,1,NCCCC(O)(CCCCCN1CC(C(=O)O)C1)CC(=O)O,316.4,0.51,124.09,4,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCOC(C(=O)O)=C(C)OCC(=O)O,204.18,0.44,93.06,2,6 +15,1,CC(OCC(=O)O)C(=O)O,148.11,-0.44,83.83,2,4 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.CC.CC(=O)O.NC(=O)O,167.2,1.38,100.62,3,0 +18,1,O=C(O)CCCC(=O)C(=O)O,160.12,-0.1,91.67,2,5 +19,1,COCCOCCCOCCOC(=CC(=O)O)C(=O)O,292.28,0.13,111.52,2,13 +20,0,C.C.C.CC1=CCC1.O=C(O)O.O=CO,224.3,3.56,94.83,3,0 +21,0,CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.69,3,0 +22,0,CC(C)O.O=CO.O=CO,152.15,-0.21,94.83,3,0 +23,0,COC(=O)O.N.O.O=CO,157.12,-0.65,150.33,3,0 +24,1,CNC(CC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +25,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +26,0,CCC.CCOC.N.O=CO.O=CO,213.27,1.63,118.83,3,1 +27,0,CCC(C)=C(C)OC(=O)O.CN.O=CO,221.25,1.66,109.85,3,2 +28,0,C.C.N.N.O=CO.O=CO,158.2,1.0,144.6,4,0 +29,0,C=C(C)C.CCC.N.O.O=CO.O=CO,227.3,1.74,141.1,3,0 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,0,C=NC(C)C.CC.O=C(O)NO.O=CO,224.26,1.47,119.22,4,1 +32,0,C.C.CO.O=CO.O=CO,156.18,0.28,94.83,3,0 +33,1,COC(C(=O)O)=C(C)C(C)=C(C)CC(=O)O,228.24,1.8,83.83,2,5 +34,1,CCCCCC(C#CCC(=O)O)CC(=O)O,226.27,2.14,74.6,2,7 +35,0,C.C=C=C.CC1CC1.O=CO.O=CO,204.27,2.41,74.6,2,0 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,Cc1cn(CCC(O)C(COCCC(=O)O)OCC(=O)O)nn1,331.33,-0.7,144.0,3,12 +39,0,CCCCCCCCC(=O)O.NCC(=O)O.O=C1CC1.OC1CC1,347.45,2.34,137.92,4,8 +40,1,CCC(C)OC(C(=O)O)c1cccc(NCCC(=O)O)c1,295.34,2.51,95.86,3,9 +41,1,CCCC(N)CC(CC(=O)O)C(=O)O,203.24,0.68,100.62,3,7 +42,0,C.C.C.CC.CO.O=CO.O=CO,202.29,1.94,94.83,3,0 +43,0,C.CNNC.COCC(=O)O.N.N.NO.O=CO,279.34,-0.95,224.14,8,3 +44,0,F.N.O=C(O)C1CC1.O=C(O)CCCO,227.23,0.64,129.83,4,4 +45,1,CCCC(C)(C(=O)O)C(=O)O,160.17,0.96,74.6,2,4 +46,0,C.COC.O=CO.O=CO,154.16,0.3,83.83,2,0 +47,1,O=NC(CC(=O)O)C(=O)O,147.09,-0.32,104.03,2,4 +48,1,CC(C)(CCCCC(=O)O)CCOCC(=O)O,246.3,2.15,83.83,2,10 +49,1,CCCCC(CCC(=O)O)OCCC(=O)O,232.28,1.9,83.83,2,10 +50,0,,0.0,0.0,0.0,0,0 +51,1,CCC(C(=O)O)C(CC(=O)O)C(=O)NC,217.22,-0.07,103.7,3,6 +52,1,COCCOCC(CCCC(=O)O)CCCC(=O)O,276.33,1.78,93.06,2,13 +53,0,C.C.N.O=C(O)O.O=CO,157.17,1.36,129.83,4,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,COCNC1CN(C(=O)O)CCC1CCCC(=O)O,274.32,0.8,99.1,3,7 +56,1,COC(C)C(C)(CC(C)C(=O)O)C(CO)C(=O)O,262.3,0.83,104.06,3,8 +57,0,C.CC.O.O=CO.O=CO,156.18,0.24,106.1,2,0 +58,0,O=C(O)N1CCOCCO1.O=CO.O=CO,239.18,-0.67,133.6,3,0 +59,0,C.CCC1CC1C.CO.N.NC(=O)O.O=CO,256.34,1.78,155.85,5,1 +60,0,C.C.CC(=O)O.CCNC.O=C(O)O,213.27,1.81,106.86,4,1 +61,0,CC(N)=O.O=C(O)CC(=O)O,163.13,-0.96,117.69,3,2 +62,1,C=C(C)NC(C(=O)O)C(CCC)CC(=O)O,229.28,1.45,86.63,3,8 +63,1,CCC(C)=C(CCCC(=O)O)C(=O)O,200.23,2.05,74.6,2,6 +64,1,CC(C(=O)O)=C(CO)CC(=O)O,174.15,-0.15,94.83,3,4 +65,1,COCCN(CCNC(=O)C(=O)CCOC(C)=CC(=O)O)CC(=O)O,360.36,-0.9,142.47,3,14 +66,1,O=C(O)CCC(CCCCCCOCCO)CCC(=O)O,304.38,2.29,104.06,3,15 +67,0,CCN(CCC=C(NN=N)C(CN)C(=O)O)C(=O)O,273.29,0.46,152.1,5,9 +68,1,CCCCCC(C)=C(CC(=O)O)C(=O)O,214.26,2.44,74.6,2,7 +69,0,CCC1CC1=O.CNNCC(=O)O.O=CO,234.25,-0.52,115.73,4,4 +70,0,C.C.C.C.O=CO.O=CO,156.22,1.95,74.6,2,0 +71,1,CC(C(=O)O)C(CCCO)CCC(=O)O,218.25,0.96,94.83,3,8 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(C)=C(C=C(NCCCC(=O)O)C(=O)O)CN,256.3,0.7,112.65,4,8 +74,0,C.CC(=O)O.COC(=O)O.O,170.16,0.21,115.33,2,0 +75,1,NCCN(C=O)C(C(=O)O)C(=O)O,190.16,-2.06,120.93,3,6 +76,1,O=C(O)CC(CCCO)C(=O)O,176.17,-0.07,94.83,3,6 +77,1,CC(C)=C(C)OC(CCC(=O)O)CC(=O)O,230.26,2.02,83.83,2,7 +78,0,C=C=C(C)C(=C)NC.O.O=C(O)O.O=C(O)O,251.23,1.07,158.59,5,2 +79,0,C.C.C.CC.CC1CCN1.CCO.O.O=CO.O=CO,305.46,1.88,138.36,4,0 +80,1,CCCOCOC(COC(C)CCCC(=O)O)C(O)(C(=O)O)C(C)C,364.44,1.89,122.52,3,15 +81,1,CCN(CCC(=O)O)COC(=O)C(=O)O,219.19,-0.63,104.14,2,6 +82,1,NCCCC(CCCCCCCCCCCO)=C(CC(=O)O)C(=O)O,357.49,3.47,120.85,4,17 +83,1,CC(N)(CCCCC(=O)O)CC(C(=O)O)N1CC1,258.32,0.51,103.63,3,9 +84,0,C.C=CN.N.O=CO.O=CO,168.19,0.29,135.62,4,0 +85,0,C.NC(=O)O.NO.O=CO,156.14,-0.71,146.87,5,0 +86,0,C.C.CC(O)CCO.CCON.O=CO.O=CO,275.34,0.32,150.31,5,3 +87,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +88,1,CCC(C=CCO)c1cccc(CC(CC(=O)O)C(=O)O)c1,306.36,2.45,94.83,3,9 +89,1,C#CCOCC(OCCCCCC)(C(=O)O)C(=O)CC(=O)O,314.33,1.1,110.13,2,13 +90,1,CCCCC(CCNCC)(C(=O)O)C(=O)O,231.29,1.33,86.63,3,9 +91,0,C.C.C.N.O=CO.O=CO,157.21,1.47,109.6,3,0 +92,0,CC(=O)O.CC(O)ON.CCNO.O.O=CO,262.26,-1.83,193.84,6,2 +93,1,O=C(O)CCC(CC(=O)O)C(=O)O,190.15,0.03,111.9,3,6 +94,1,COCC1(CCCO)CC(C(=O)O)(N(C)CCC(=O)O)C1,303.36,0.42,107.3,3,10 +95,0,CC.CC.CCCC(C)C.N.O=CO.O=CO,255.4,4.06,109.6,3,2 +96,0,C.C.C.C.O=CO.O=CO,156.22,1.95,74.6,2,0 +97,1,CCOc1ccc(OCCCC(=O)O)cc1C(=O)C(=O)O,296.28,1.6,110.13,2,9 +98,0,C.C.CNC(=O)O.N.N.N.O.O=CO,222.29,0.52,223.13,6,0 +99,0,C.C.C.N.O=CO.O=CO,157.21,1.47,109.6,3,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225913_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225913_final.json new file mode 100644 index 0000000000000000000000000000000000000000..e6e1c727402bfa6e4bc85030e3b1931325c1b572 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225913_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCOCCCCCC(=CN)COCC1(CC(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H31NO6", + "mw": 357.45, + "polararea": 119.08, + "xlogp": 2.4, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCN(CC)C(C)=CC(C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO4", + "mw": 241.29, + "polararea": 77.84, + "xlogp": 1.72, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CC(C)(C(=O)O)N(CC(N)=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 120.93, + "xlogp": -1.28, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCC(O)(O)CCC(CC(C)CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O6", + "mw": 290.36, + "polararea": 115.06, + "xlogp": 1.84, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOCCOCCC(CCO)C(C=CCOCC(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O9", + "mw": 364.39, + "polararea": 131.75, + "xlogp": 1.15, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "C#CCCCNC(=C)CCOc1cccc(CC(=O)O)c1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H23NO5", + "mw": 345.4, + "polararea": 95.86, + "xlogp": 2.23, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC(C(=O)O)N(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": -0.52, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "O=C(O)CCCOCCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O7", + "mw": 250.25, + "polararea": 113.29, + "xlogp": -0.28, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CC(C)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "C=C(NN=C(C(=O)O)C1=CCC1)NC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13N3O5", + "mw": 267.24, + "polararea": 128.09, + "xlogp": -0.2, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CC(CCN(CC(=O)O)C(C)CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 98.07, + "xlogp": -0.14, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCNC(=O)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.47, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "COC(C)(CCCC(C)C(O)C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 1.12, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CCC(CC)(CCC(=O)O)C(C)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCCC(CC)N(C)N=NC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N3O4", + "mw": 245.28, + "polararea": 102.56, + "xlogp": 1.4, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCOCc1occ(C(=O)O)c1OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H12O7", + "mw": 244.2, + "polararea": 106.2, + "xlogp": 0.98, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C)C1CC(CC(=O)C(=O)O)(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCC(N)=C(CCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO4", + "mw": 257.33, + "polararea": 100.62, + "xlogp": 2.51, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCC(CC(C)C(C(=O)O)=C(C)O)(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 104.06, + "xlogp": 1.81, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "COC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O7", + "mw": 290.31, + "polararea": 113.29, + "xlogp": 1.01, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "O=CCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "C=CN(C=N)C(C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O4", + "mw": 198.18, + "polararea": 101.69, + "xlogp": 0.48, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "O=C(O)NC1CN(C(=O)O)CCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11N3O4", + "mw": 189.17, + "polararea": 101.9, + "xlogp": -0.84, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O6", + "mw": 288.3, + "polararea": 99.54, + "xlogp": -0.72, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "O=C(O)CCC1(O)CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 94.83, + "xlogp": 0.86, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CCOCC(O)=C(C=O)CNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO7", + "mw": 289.28, + "polararea": 133.16, + "xlogp": -0.2, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCCC(=O)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.22, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "Cc1ccc(CC(COCC(=O)O)(C(=O)O)C(=O)NCCCO)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H21N3O7", + "mw": 355.35, + "polararea": 158.94, + "xlogp": -1.0, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CCCC1CN(CC(=O)O)CCC1NCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O4", + "mw": 300.4, + "polararea": 89.87, + "xlogp": 1.41, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CC(CC=O)N(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "Cc1cc(C(=O)O)c(C(=O)O)n1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H9NO4", + "mw": 183.16, + "polararea": 79.53, + "xlogp": 0.73, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "C=C(N)COCCOCC(OCCN(CC)C(CN)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29N3O7", + "mw": 363.41, + "polararea": 157.57, + "xlogp": -1.3, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 16 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)N(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCC(COCCC(CC)C(=O)O)OC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O7", + "mw": 292.33, + "polararea": 113.29, + "xlogp": 0.74, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.84, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 13 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COCCOCCCN(C)CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 96.3, + "xlogp": 0.54, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCCN(CCC(=O)O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CCC.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "CCC(=O)O.O=C(O)CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 94.83, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "COCCOCCC(OC(CCOC)C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.03, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "COCCNCC(C#CCCCCCN)(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 121.88, + "xlogp": 1.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCCCC(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.91, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.O=C(O)C(CO)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 94.83, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CCCCCC(NC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 86.63, + "xlogp": 1.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "NCCC1CC2CCN1CCC(OC(=O)O)(C(=O)O)CCO2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 122.32, + "xlogp": 0.5, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "NC(CCCC1(C(=O)O)CCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 100.62, + "xlogp": 0.82, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CN(N=O)C(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8N2O5", + "mw": 176.13, + "polararea": 107.27, + "xlogp": -0.47, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCCCCCC(C)(C)C(CC(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O4", + "mw": 270.37, + "polararea": 74.6, + "xlogp": 3.86, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCCOCCOC(=CC(=O)O)NCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 105.09, + "xlogp": 0.81, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=C(O)CCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.11, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCCCCC(CO)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 94.83, + "xlogp": 1.35, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCOCC(=O)CCN(CCCCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO6", + "mw": 331.41, + "polararea": 104.14, + "xlogp": 1.79, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)CCC(=CCOc1ccccc1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H14O5", + "mw": 250.25, + "polararea": 83.83, + "xlogp": 1.94, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CC(C)CNC(CCC=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 103.7, + "xlogp": 1.15, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CN(CC(=O)O)C1(CC(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CC(NCCCCC(O)CCCCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O5", + "mw": 304.39, + "polararea": 118.89, + "xlogp": 0.42, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCCCC(=O)NC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO5", + "mw": 203.19, + "polararea": 103.7, + "xlogp": -0.17, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCCN(CCCC(=O)O)CCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(=CC(=O)O)CCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 93.06, + "xlogp": 1.31, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(C)(C)NC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 1.47, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCNC(CCOCC(O)=C(C)C(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 116.09, + "xlogp": 1.54, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CC(C)(N)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "CCCCC(CCC(CN(C)C)C(NC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O4", + "mw": 302.42, + "polararea": 89.87, + "xlogp": 1.51, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN=C1OC(C(=O)COC)=C(C(=O)O)C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO7", + "mw": 271.22, + "polararea": 122.49, + "xlogp": -0.31, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CC(C)(CCCN)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 100.62, + "xlogp": 1.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCC(C(=O)O)C(Cc1cc(C)[nH]n1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16N2O4", + "mw": 240.26, + "polararea": 103.28, + "xlogp": 1.07, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCN(C(=O)C(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO5", + "mw": 203.19, + "polararea": 94.91, + "xlogp": -0.22, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCCCC(=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5", + "mw": 202.21, + "polararea": 91.67, + "xlogp": 0.92, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225913_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225913_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..c757d5364b661cd96dbec0074b03651d36e03939 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_225913_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCOCCCCCC(=CN)COCC1(CC(C(=O)O)C(=O)O)CC1,357.45,2.4,119.08,3,15 +2,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +3,1,CCN(CC)C(C)=CC(C)=C(C(=O)O)C(=O)O,241.29,1.72,77.84,2,6 +4,1,CC(C)(C(=O)O)N(CC(N)=O)CC(=O)O,218.21,-1.28,120.93,3,6 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCC(O)(O)CCC(CC(C)CCCC(=O)O)C(=O)O,290.36,1.84,115.06,4,11 +7,1,CCC(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +8,1,CCOCCOCCC(CCO)C(C=CCOCC(=O)O)OC(=O)O,364.39,1.15,131.75,3,16 +9,1,CCCCN(CC(=O)O)CC(=O)O,189.21,0.26,77.84,2,7 +10,1,C#CCCCNC(=C)CCOc1cccc(CC(=O)O)c1CC(=O)O,345.4,2.23,95.86,3,12 +11,1,CC(C(=O)O)N(C)CC(=O)O,161.16,-0.52,77.84,2,4 +12,1,O=C(O)CCCOCCOCCC(O)C(=O)O,250.25,-0.28,113.29,3,11 +13,1,CC(C)CCC(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +14,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +15,1,C=C(NN=C(C(=O)O)C1=CCC1)NC(=O)CC(=O)O,267.24,-0.2,128.09,4,7 +16,1,CC(CCN(CC(=O)O)C(C)CO)C(=O)O,233.26,-0.14,98.07,3,8 +17,1,CCNC(=O)C(CCCCC(=O)O)C(=O)O,231.25,0.47,103.7,3,8 +18,1,COC(C)(CCCC(C)C(O)C(=O)O)CC(=O)O,262.3,1.12,104.06,3,9 +19,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +20,1,CCC(CC)(CCC(=O)O)C(C)OCC(=O)O,246.3,2.15,83.83,2,9 +21,1,CCCC(CC)N(C)N=NC(C(=O)O)C(=O)O,245.28,1.4,102.56,2,8 +22,1,CCCOC(C(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +23,1,CCOCc1occ(C(=O)O)c1OCC(=O)O,244.2,0.98,106.2,2,7 +24,1,CC(C)C1CC(CC(=O)C(=O)O)(C(=O)O)C1,228.24,1.17,91.67,2,5 +25,0,,0.0,0.0,0.0,0,0 +26,1,CCCC(N)=C(CCCCC(=O)O)CCC(=O)O,257.33,2.51,100.62,3,10 +27,1,CCC(CC(C)C(C(=O)O)=C(C)O)(OC)C(=O)O,260.29,1.81,104.06,3,7 +28,1,COC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO,290.31,1.01,113.29,3,10 +29,1,CCCCCCC(C(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +30,1,O=CCC(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,6 +31,1,C=CN(C=N)C(C)=C(C(=O)O)C(=O)O,198.18,0.48,101.69,3,5 +32,0,CC(=O)O.CCCC(=O)O,148.16,0.96,74.6,2,2 +33,0,O=C(O)NC1CN(C(=O)O)CCN1,189.17,-0.84,101.9,4,1 +34,1,COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1,288.3,-0.72,99.54,2,7 +35,1,O=C(O)CCC1(O)CCC(C(=O)O)CC1,216.23,0.86,94.83,3,4 +36,1,CCOCC(O)=C(C=O)CNCCC(C(=O)O)C(=O)O,289.28,-0.2,133.16,4,11 +37,1,CCCCC(=O)NC(CC(=O)O)C(=O)O,217.22,0.22,103.7,3,7 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,1,Cc1ccc(CC(COCC(=O)O)(C(=O)O)C(=O)NCCCO)nn1,355.35,-1.0,158.94,4,11 +40,1,CCCC1CN(CC(=O)O)CCC1NCCCCC(=O)O,300.4,1.41,89.87,3,10 +41,1,CC(CC=O)N(CC(=O)O)C(C)CC(=O)O,231.25,0.21,94.91,2,8 +42,1,Cc1cc(C(=O)O)c(C(=O)O)n1C,183.16,0.73,79.53,2,2 +43,1,C=C(N)COCCOCC(OCCN(CC)C(CN)C(=O)O)C(=O)O,363.41,-1.3,157.57,4,16 +44,1,CC(C)C(C(=O)O)N(C)CC(=O)O,189.21,0.11,77.84,2,5 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CCC(COCCC(CC)C(=O)O)OC(CO)C(=O)O,292.33,0.74,113.29,3,12 +47,1,O=C(O)CCCCCCCCCCCCC(=O)O,258.36,3.84,74.6,2,13 +48,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +49,1,COCCOCCCN(C)CCC(CC(=O)O)C(=O)O,291.34,0.54,96.3,2,13 +50,0,C.O=C(O)CCCC(=O)O,148.16,0.96,74.6,2,4 +51,1,CCCN(CCC(=O)O)C1CC(C(=O)O)C1,229.28,1.04,77.84,2,7 +52,1,CC(CCCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +53,0,C.CCC.O=C(O)CCC(=O)O,178.23,1.99,74.6,2,3 +54,0,CCC(=O)O.O=C(O)CCO,164.16,-0.07,94.83,3,3 +55,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +56,1,COCCOCCC(OC(CCOC)C(=O)O)C(C)(C)C(=O)O,336.38,1.03,111.52,2,14 +57,1,COCCNCC(C#CCCCCCN)(CCC(=O)O)CCC(=O)O,356.46,1.46,121.88,4,15 +58,1,CCCCC(CCCC(=O)O)CCC(=O)O,230.3,2.91,74.6,2,10 +59,0,C.O=C(O)C(CO)C(=O)O,150.13,-0.6,94.83,3,3 +60,1,CCCCCC(NC(C)C(=O)O)C(=O)O,217.26,1.08,86.63,3,8 +61,0,NCCC1CC2CCN1CCC(OC(=O)O)(C(=O)O)CCO2,316.35,0.5,122.32,3,4 +62,1,NC(CCCC1(C(=O)O)CCC1)C(=O)O,215.25,0.82,100.62,3,6 +63,1,CN(N=O)C(C)(C(=O)O)C(=O)O,176.13,-0.47,107.27,2,4 +64,1,CCCCCCC(C)(C)C(CC(=O)O)=C(C)C(=O)O,270.37,3.86,74.6,2,9 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCCOCCOC(=CC(=O)O)NCCCC(=O)O,275.3,0.81,105.09,3,12 +67,1,O=C(O)CCC(=O)CC(=O)O,160.12,-0.11,91.67,2,5 +68,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,CCCCCC(CO)CC(C(=O)O)C(=O)O,232.28,1.35,94.83,3,9 +71,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +72,0,,0.0,0.0,0.0,0,0 +73,1,CC(O)C(CC(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +74,1,CCOCC(=O)CCN(CCCCCCC(=O)O)CCC(=O)O,331.41,1.79,104.14,2,16 +75,1,O=C(O)CCC(=CCOc1ccccc1)C(=O)O,250.25,1.94,83.83,2,7 +76,1,CC(C)CNC(CCC=O)C(CC(=O)O)CC(=O)O,273.33,1.15,103.7,3,11 +77,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +78,1,CN(CC(=O)O)C1(CC(=O)O)CCC1,201.22,0.4,77.84,2,5 +79,0,C.O=C(O)CCCC(=O)O,148.16,0.96,74.6,2,4 +80,1,CC(NCCCCC(O)CCCCNCC(=O)O)C(=O)O,304.39,0.42,118.89,5,14 +81,1,CCCCC(=O)NC(C(=O)O)C(=O)O,203.19,-0.17,103.7,3,6 +82,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +83,1,CCCCN(CCCC(=O)O)CCC(=O)C(=O)O,259.3,1.0,94.91,2,11 +84,1,CCCC(=CC(=O)O)CCOCCOCC(=O)O,260.29,1.31,93.06,2,11 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CC(C)(C)NC(CCCCC(=O)O)C(=O)O,231.29,1.47,86.63,3,7 +87,1,CCN(CC(=O)O)C(C)CCC(=O)O,203.24,0.65,77.84,2,7 +88,1,CCCNC(CCOCC(O)=C(C)C(=O)O)CCC(=O)O,303.35,1.54,116.09,4,12 +89,1,CC(C)(N)C(C(=O)O)C(=O)O,161.16,-0.49,100.62,3,3 +90,1,CCC(CCCCC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +91,1,CCCCC(CCC(CN(C)C)C(NC)C(=O)O)C(=O)O,302.42,1.51,89.87,3,12 +92,1,CCN=C1OC(C(=O)COC)=C(C(=O)O)C1C(=O)O,271.22,-0.31,122.49,2,6 +93,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +94,1,CC(C)(CCCN)CCC(C(=O)O)C(=O)O,231.29,1.32,100.62,3,8 +95,1,CCC(C(=O)O)C(Cc1cc(C)[nH]n1)C(=O)O,240.26,1.07,103.28,3,6 +96,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CCN(C(=O)C(=O)O)C(C)CC(=O)O,203.19,-0.22,94.91,2,4 +98,0,C.CN.O=C(O)CCC(=O)O,165.19,0.15,100.62,3,3 +99,1,CCCCC(=O)CC(C(=O)O)C(=O)O,202.21,0.92,91.67,2,7 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230303_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230303_final.json new file mode 100644 index 0000000000000000000000000000000000000000..f977e368870e1580498fe18d0fb067f8976c2428 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230303_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC.CCCC.COO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O2", + "mw": 152.28, + "polararea": 29.46, + "xlogp": 3.57, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "COCCOCCOCCOCCNC(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25NO5", + "mw": 251.32, + "polararea": 69.18, + "xlogp": -0.39, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CCCCC.CCO.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H27NO", + "mw": 165.32, + "polararea": 46.25, + "xlogp": 2.41, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCCCCCOCCOCCOC.COCCOCCOC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H42O7", + "mw": 370.53, + "polararea": 86.88, + "xlogp": 2.11, + "heavycnt": 25, + "hbonddonor": 0, + "hbondacc": 6, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C=C.CC1CC1C=O.CO.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO2", + "mw": 177.29, + "polararea": 72.3, + "xlogp": 2.05, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CNC1C(C)C1CCOC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO", + "mw": 143.23, + "polararea": 21.26, + "xlogp": 0.88, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCCCCCCCC(=O)C(=O)NCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO2", + "mw": 229.36, + "polararea": 46.17, + "xlogp": 3.08, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.CC12CC13CCC(=O)N23", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C8H13NO", + "mw": 139.2, + "polararea": 20.08, + "xlogp": 1.16, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C=CC.CCCCN1CCCCO1.CNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H34N2O", + "mw": 246.44, + "polararea": 24.5, + "xlogp": 3.48, + "heavycnt": 17, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.C.CCCCOC.CN.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28N2O", + "mw": 168.32, + "polararea": 70.25, + "xlogp": 2.44, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.COCCO.COCCOC(CCCOCCOCCO)COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H40O8", + "mw": 372.5, + "polararea": 95.84, + "xlogp": 0.73, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "O=C1COC2OOCCOC2CCCOCCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 75.25, + "xlogp": -0.4, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 6, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C=CC=C(N=C)NCC.CCCNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23N3", + "mw": 197.33, + "polararea": 36.42, + "xlogp": 1.94, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.C.CC(C)C(N)CCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2", + "mw": 148.29, + "polararea": 52.04, + "xlogp": 1.59, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CC.CCOC12CCC(C1)C(C)C2", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O", + "mw": 184.32, + "polararea": 9.23, + "xlogp": 3.63, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "C=C.CNO.O=CC1CCCC(=O)NC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O3", + "mw": 216.28, + "polararea": 78.43, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.CCCCCOO.CCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO3", + "mw": 183.29, + "polararea": 86.98, + "xlogp": 1.44, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "C#CC.CCNCC(=O)NCCN1CC2C(CC)C2(C)C1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31N3O", + "mw": 293.46, + "polararea": 44.37, + "xlogp": 1.33, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CCCCC1(C)CC1CN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO", + "mw": 159.27, + "polararea": 57.52, + "xlogp": 1.34, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "CCCCOCCCCCC(O)(CC)C(C)CC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H34O2", + "mw": 258.45, + "polararea": 29.46, + "xlogp": 4.55, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NNCCCCNN=S", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N4S", + "mw": 164.28, + "polararea": 62.44, + "xlogp": 0.1, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC=CC=C(C)C(=O)C1CCCCOC1.CCCCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO2", + "mw": 281.44, + "polararea": 52.32, + "xlogp": 3.64, + "heavycnt": 20, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C.C.C.C.C.CN=CNN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C7H27N3", + "mw": 153.31, + "polararea": 50.41, + "xlogp": 2.29, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.C.C.CC.CCC(=O)NCCCN.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H36N2O2", + "mw": 240.43, + "polararea": 75.35, + "xlogp": 2.4, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C.C.CCC.CCO.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H31NO2", + "mw": 173.34, + "polararea": 86.73, + "xlogp": 2.66, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CCC.CCO.CCO.O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28O4", + "mw": 188.31, + "polararea": 103.46, + "xlogp": 0.4, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.C=NC.C=O.CNCCN1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H28N4O", + "mw": 232.37, + "polararea": 56.73, + "xlogp": -0.12, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C.C.C.C.C=C1CN1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H27N", + "mw": 149.32, + "polararea": 3.01, + "xlogp": 3.63, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C.CCCCCCC1CCCC(CC)=C1NC.O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H37NO2", + "mw": 275.48, + "polararea": 75.03, + "xlogp": 3.63, + "heavycnt": 19, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 7 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.C.C.CC=C(C)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H32", + "mw": 164.38, + "polararea": 0.0, + "xlogp": 5.54, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.C.CCC.CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H28", + "mw": 148.33, + "polararea": 0.0, + "xlogp": 4.74, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "C.C.CCC.COCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O2", + "mw": 152.28, + "polararea": 29.46, + "xlogp": 2.31, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CC(C)N.COC1C=C1C.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO2", + "mw": 161.24, + "polararea": 66.75, + "xlogp": 0.49, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.C.CC(=O)C=O.CCc1cccc(C)c1.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO2", + "mw": 255.4, + "polararea": 60.16, + "xlogp": 3.18, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "C.C.C.CCCC(=O)NC.CCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H32N2O2", + "mw": 212.38, + "polararea": 86.62, + "xlogp": 1.58, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C.NCCNC(=O)CCCC=O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N2O3", + "mw": 208.3, + "polararea": 103.69, + "xlogp": -0.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.C.CC(N)=C(N)O.CCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O2", + "mw": 166.27, + "polararea": 92.5, + "xlogp": 0.92, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.C.CC=O.CCNOC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO3", + "mw": 169.26, + "polararea": 69.83, + "xlogp": 0.81, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.C=CN(C)CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21N", + "mw": 143.27, + "polararea": 3.24, + "xlogp": 2.74, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.CC(O)CC(O)C(N)=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO3", + "mw": 165.23, + "polararea": 83.55, + "xlogp": -0.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230303_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230303_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..34dd204bb87ebdb9c30dd505ccfcd828707be43c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230303_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,C.CC.CCCC.COO,152.28,3.57,29.46,1,1 +3,0,COCCOCCOCCOCCNC(C)O,251.32,-0.39,69.18,2,13 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,C.CCCCC.CCO.CN,165.32,2.41,46.25,2,2 +8,0,CCCCCCCOCCOCCOC.COCCOCCOC.O,370.53,2.11,86.88,0,18 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,C.C=C.CC1CC1C=O.CO.N,177.29,2.05,72.3,2,1 +14,0,CNC1C(C)C1CCOC,143.23,0.88,21.26,1,4 +15,0,,0.0,0.0,0.0,0,0 +16,0,,0.0,0.0,0.0,0,0 +17,0,C.CCCCCCCCC(=O)C(=O)NCC,229.36,3.08,46.17,1,9 +18,0,,0.0,0.0,0.0,0,0 +19,0,C.CC12CC13CCC(=O)N23,139.2,1.16,20.08,0,0 +20,0,C.C=CC.CCCCN1CCCCO1.CNC,246.44,3.48,24.5,1,3 +21,0,,0.0,0.0,0.0,0,0 +22,0,C.C.CCCCOC.CN.N,168.32,2.44,70.25,2,3 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,C.COCCO.COCCOC(CCCOCCOCCO)COC,372.5,0.73,95.84,2,17 +26,0,O=C1COC2OOCCOC2CCCOCCN1,261.27,-0.4,75.25,1,0 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,,0.0,0.0,0.0,0,0 +31,0,C=CC=C(N=C)NCC.CCCNC,197.33,1.94,36.42,2,6 +32,0,C.C.CC(C)C(N)CCN,148.29,1.59,52.04,2,3 +33,0,CC.CCOC12CCC(C1)C(C)C2,184.32,3.63,9.23,0,2 +34,0,,0.0,0.0,0.0,0,0 +35,0,C=C.CNO.O=CC1CCCC(=O)NC1,216.28,0.5,78.43,3,1 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,C.CCCCCOO.CCN.O,183.29,1.44,86.98,2,4 +39,0,,0.0,0.0,0.0,0,0 +40,0,C#CC.CCNCC(=O)NCCN1CC2C(CC)C2(C)C1,293.46,1.33,44.37,2,7 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,CCCCC1(C)CC1CN.O,159.27,1.34,57.52,1,4 +46,0,,0.0,0.0,0.0,0,0 +47,0,CCCCOCCCCCC(O)(CC)C(C)CC,258.45,4.55,29.46,1,12 +48,0,C.NNCCCCNN=S,164.28,0.1,62.44,3,6 +49,0,CC=CC=C(C)C(=O)C1CCCCOC1.CCCCN,281.44,3.64,52.32,1,5 +50,0,C.C.C.C.C.CN=CNN,153.31,2.29,50.41,2,1 +51,0,C.C.C.CC.CCC(=O)NCCCN.CO,240.43,2.4,75.35,3,4 +52,0,C.C.C.CCC.CCO.N.O,173.34,2.66,86.73,2,0 +53,0,C.CCC.CCO.CCO.O.O,188.31,0.4,103.46,2,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,C.C=NC.C=O.CNCCN1CCNCC1,232.37,-0.12,56.73,2,3 +59,0,C.C.C.C.C.C=C1CN1C,149.32,3.63,3.01,0,0 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,,0.0,0.0,0.0,0,0 +64,0,C.CCCCCCC1CCCC(CC)=C1NC.O.O,275.48,3.63,75.03,1,7 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,C.C.C.C.C.CC=C(C)CC,164.38,5.54,0.0,0,1 +68,0,,0.0,0.0,0.0,0,0 +69,0,C.C.CCC.CCC(C)C,148.33,4.74,0.0,0,1 +70,0,,0.0,0.0,0.0,0,0 +71,0,C.C.CCC.COCCO,152.28,2.31,29.46,1,2 +72,0,,0.0,0.0,0.0,0,0 +73,0,CC(C)N.COC1C=C1C.O,161.24,0.49,66.75,1,1 +74,0,,0.0,0.0,0.0,0,0 +75,0,C.C.CC(=O)C=O.CCc1cccc(C)c1.CN,255.4,3.18,60.16,1,2 +76,0,,0.0,0.0,0.0,0,0 +77,0,,0.0,0.0,0.0,0,0 +78,0,C.C.C.CCCC(=O)NC.CCN.O,212.38,1.58,86.62,2,2 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.C.NCCNC(=O)CCCC=O.O,208.3,-0.12,103.69,2,6 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,C.C.CC(N)=C(N)O.CCO,166.27,0.92,92.5,4,0 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,C.C.CC=O.CCNOC.O,169.26,0.81,69.83,1,2 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,C.C=CN(C)CCC(C)C,143.27,2.74,3.24,0,4 +97,0,,0.0,0.0,0.0,0,0 +98,0,C.C.CC(O)CC(O)C(N)=O,165.23,-0.12,83.55,3,3 +99,0,,0.0,0.0,0.0,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230313_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230313_final.json new file mode 100644 index 0000000000000000000000000000000000000000..11af39155964c5c6c5db6dac54c79c992e96f720 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230313_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "O=C(O)C1=CC23C=CC14CC2CCC43C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H12O4", + "mw": 232.23, + "polararea": 74.6, + "xlogp": 1.44, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CC1=C(C(=O)O)C2(OC(=O)O)OC2=C1C(=O)C(CS(=O)(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H10O12S", + "mw": 378.27, + "polararea": 205.1, + "xlogp": -0.77, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "O=C(O)CCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.5, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCCC(=C(O)C(=O)O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O7", + "mw": 232.19, + "polararea": 132.13, + "xlogp": 0.47, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCOC(=O)C(O)(CC(OCC)C(=CC(=O)O)OCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O10", + "mw": 364.35, + "polararea": 148.82, + "xlogp": -0.21, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 13 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "O=C(O)CCC(=O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H6O6", + "mw": 174.11, + "polararea": 108.74, + "xlogp": -0.93, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CC(=CC(=O)O)N(C(=O)CSCC(=O)O)C(C(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H17NO7S", + "mw": 367.38, + "polararea": 132.21, + "xlogp": 1.45, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CC(CC1=S2C=C1C21COCCN1C)C(C(=O)O)C(NC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H22N2O6S", + "mw": 370.43, + "polararea": 116.17, + "xlogp": -0.08, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCNC(C)(CCCC(C)CNC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O5", + "mw": 288.34, + "polararea": 115.73, + "xlogp": 0.45, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "COC1(c2nc(C(=O)O)cc3cc(O)ccc23)C=COC=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H13NO7", + "mw": 343.29, + "polararea": 126.18, + "xlogp": 1.99, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC(NCc1cccc(Oc2ccccc2OCC(=O)O)c1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H19NO6", + "mw": 345.35, + "polararea": 105.09, + "xlogp": 2.51, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "COCCNC(=O)C1=CC(S(=O)(=O)O)=CCC(CC(=O)O)=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H17NO9S", + "mw": 375.36, + "polararea": 167.3, + "xlogp": -0.29, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(C)=C(C)CCC1(C)C2C=C(C(C(=O)O)=C(O)C(=O)O)C(O)C21O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H24O7", + "mw": 352.38, + "polararea": 135.29, + "xlogp": 1.77, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CCN(C)C(O)(O)C(Cc1ccc(OC)c(OC(=O)O)c1)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O8", + "mw": 358.35, + "polararea": 148.79, + "xlogp": 0.52, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "O=C(O)c1cc(O)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H10O8", + "mw": 318.24, + "polararea": 141.36, + "xlogp": 2.28, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CC(OC1CCCC1)C(CC=CCCCCC(=O)O)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H29NO6", + "mw": 355.43, + "polararea": 112.93, + "xlogp": 2.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "C[N+]([O-])(O)n1ccsc1=O.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10N2O8S", + "mw": 270.22, + "polararea": 160.12, + "xlogp": -0.21, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 1 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CC(C)(C(=O)O)c1ccccc1-c1ccc(OCCO)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H20O6", + "mw": 344.36, + "polararea": 104.06, + "xlogp": 2.79, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COc1ccc(C(=O)O)c(C2=C(C3=CC(O)=C3C(=O)O)O2)c1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H10O8", + "mw": 318.24, + "polararea": 136.82, + "xlogp": 1.63, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "N#Cc1coc(COc2ccc(CC(=O)O)cc2C(CN)C(=O)O)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H15N3O6", + "mw": 345.31, + "polararea": 159.67, + "xlogp": 0.88, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCCCCC(C)(NC(=O)C(CO)NC(=O)COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O8", + "mw": 362.38, + "polararea": 162.26, + "xlogp": -0.9, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "C=CC1(C(C)C(=O)O)C=CC(OC=O)(C(=O)O)C=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H14O6", + "mw": 266.25, + "polararea": 100.9, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC1=CC(CC(=O)O)C(C(=O)O)C(C)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H14O4", + "mw": 210.23, + "polararea": 74.6, + "xlogp": 1.68, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "O=C(O)C(=Cc1ccccc1C(=O)O)C1(CO)CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H20O7", + "mw": 348.35, + "polararea": 132.13, + "xlogp": 2.11, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CC(C(=O)O)C(N)C=O.CCCNC.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22N2O5", + "mw": 250.29, + "polararea": 129.72, + "xlogp": -0.45, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "O=C(O)NCCNc1ccccc1C1C(C(=O)O)C12C=CC=CC=C2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H20N2O4", + "mw": 340.38, + "polararea": 98.66, + "xlogp": 2.83, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CC(CC(=O)O)OC(CO)C(CCO)=C(NCCN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O7", + "mw": 320.34, + "polararea": 162.34, + "xlogp": -1.5, + "heavycnt": 22, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCCN(C)C(C)CC(=O)NC1CCC(C(=O)O)CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 106.94, + "xlogp": 1.96, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCCN(CCCC(=O)C(CC(N)C(=O)O)C(=O)O)C(=O)C(C)N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29N3O6", + "mw": 359.42, + "polararea": 164.02, + "xlogp": -0.19, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CC1=NC(C(=O)O)C2CCC(OC(=O)O)=C(C)C(=N1)N2C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H15N3O8", + "mw": 353.29, + "polararea": 166.16, + "xlogp": 0.31, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "N#Cc1cccc(Oc2cc(C(=O)O)ccc2OCCCC(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H15NO6", + "mw": 341.32, + "polararea": 116.85, + "xlogp": 3.29, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "O=C(O)CC(O)(CO)CCCCC(C(=O)O)C(O)CCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O10", + "mw": 364.35, + "polararea": 189.66, + "xlogp": -0.76, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "Cc1cc(-c2cccc(C(=O)O)c2)c2cc(C=O)ccc2c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H14O5", + "mw": 334.33, + "polararea": 91.67, + "xlogp": 4.02, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "O.O=C(O)C(F)(F)C(F)(F)F.O=C(O)CC(CC(=O)O)CC(F)(F)F", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H12F8O7", + "mw": 396.18, + "polararea": 143.4, + "xlogp": 1.95, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CNCCC(=Cc1ccc(OCC(=O)O)cc1O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H17NO8", + "mw": 339.3, + "polararea": 153.39, + "xlogp": 0.39, + "heavycnt": 24, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "Cc1[nH]c(=O)oncccc2c(CC(=O)O)c3c(C(=O)O)oc3cc12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H12N2O7", + "mw": 344.28, + "polararea": 146.63, + "xlogp": 2.02, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "O=C(O)C1=C2NC34C5=C2C2(O1)C(=O)NC(C(=O)O)C1C6=CC1(C5=C63)N42", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H7N3O6", + "mw": 337.25, + "polararea": 128.2, + "xlogp": -1.86, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 2 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "C=CC(=O)OC(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O6", + "mw": 230.22, + "polararea": 100.9, + "xlogp": 0.81, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "NC(=O)NN=C(CCCC(=O)O)c1ccc(C(F)(F)F)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H14F3N3O5", + "mw": 361.28, + "polararea": 142.08, + "xlogp": 2.03, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "O=C(O)CNC(=O)c1cc(-c2ccccc2C(=O)O)c(C(=O)O)s1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H11NO7S", + "mw": 349.32, + "polararea": 141.0, + "xlogp": 1.63, + "heavycnt": 24, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "Cc1cccc(C(=O)O)c1-c1cc2c[nH]c(C(=O)O)cc(O)c3c1c23", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H13NO5", + "mw": 335.32, + "polararea": 110.62, + "xlogp": 3.84, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "O=C(O)NCCC1Oc2cc(C(=O)O)cc(c2)[N+]1([O-])O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C11H12N2O7", + "mw": 284.22, + "polararea": 139.15, + "xlogp": 0.96, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "O=C(O)C(=C(C1=CS#C1)c1cccc(C(=O)O)c1)C(C(=O)O)C1CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H14O6S", + "mw": 358.37, + "polararea": 111.9, + "xlogp": 2.92, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "C.COC(C(=O)O)=C(F)C(=O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11FO7", + "mw": 226.16, + "polararea": 132.4, + "xlogp": -0.64, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCNc1cc(C(=O)O)cc(N(C)c2ncccc2C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H17N3O4", + "mw": 315.33, + "polararea": 102.76, + "xlogp": 2.68, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "C=CCC1=C(OC)C=CC(NC(=O)CCC(=O)O)(C(=O)O)C(C)C=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.03, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "O=C(O)CCCCCC(=O)NCC(=O)c1ccc(C(=O)C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H19NO7", + "mw": 349.34, + "polararea": 137.84, + "xlogp": 1.29, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(=O)OC1C(C)C(O)C(O)(C(=O)O)CC1(O)C(OC(C)C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O10", + "mw": 364.35, + "polararea": 170.82, + "xlogp": -1.26, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 8, + "rotbonds": 6 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CCN(CC(=O)O)CN(CCCOC)c1ccccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O5", + "mw": 324.38, + "polararea": 90.31, + "xlogp": 1.59, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(=O)CC(=O)C(C(=O)O)=C(CCN=C(N)N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O6", + "mw": 327.34, + "polararea": 173.14, + "xlogp": -0.17, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "O=C(O)C(O)C12C=CC(=C=CC=Cc3cccc(c3)C1C(=O)O)C=C2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C20H16O5", + "mw": 336.34, + "polararea": 94.83, + "xlogp": 2.52, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "COC(=O)CC(OC(=O)O)C(CC(=O)O)NC(COC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO12", + "mw": 367.26, + "polararea": 205.99, + "xlogp": -0.81, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 9, + "rotbonds": 11 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCCNc1c(C(=O)O)cccc1C(C)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H21NO5", + "mw": 295.34, + "polararea": 106.86, + "xlogp": 2.15, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=Cc1ccc(-c2ccc(F)c([N+]([O-])(O)OC(=O)O)c2)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H10FNO8", + "mw": 351.24, + "polararea": 144.19, + "xlogp": 2.81, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "Cc1ccc(-c2ccc(C3(C(=O)O)C=CC=C3C(=O)O)cc2)c(C)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C21H18O4", + "mw": 334.37, + "polararea": 74.6, + "xlogp": 3.87, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CC(C)(C(=O)O)C(=O)N(CCCNC(=O)COC(=O)CN)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O8", + "mw": 361.35, + "polararea": 176.33, + "xlogp": -1.98, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "O=C(NC(C(=O)O)c1sccc1C(=O)O)c1cccc(C2=CC=C2)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H13NO5S", + "mw": 355.37, + "polararea": 103.7, + "xlogp": 2.96, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "Cc1cc(C)c(CCC(=O)O)cc1CCCCCC1(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C21H30O4", + "mw": 346.47, + "polararea": 74.6, + "xlogp": 4.68, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(=O)OCCCN(CC(=O)O)CC(C)(NC(=O)C(C)C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O7", + "mw": 346.38, + "polararea": 133.24, + "xlogp": -0.06, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)Oc1ccc(O)c2c(=O)c(=O)[nH]ccc(C(=O)O)cccc12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H11NO8", + "mw": 345.26, + "polararea": 153.99, + "xlogp": 1.47, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 2 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NC(C(=O)O)C1C=CC=C(C2CC(C(=O)O)N(C(=O)O)C2)C=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H18N2O6", + "mw": 322.32, + "polararea": 141.16, + "xlogp": 0.52, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "Cn1c(C(=O)O)cc(C=C(CO)c2cccc(C(=O)O)c2)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H15NO7", + "mw": 345.31, + "polararea": 137.06, + "xlogp": 1.65, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "COC(=O)c1ccc(OCCCCCC(=O)O)cc1CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H20O8", + "mw": 352.34, + "polararea": 127.2, + "xlogp": 1.69, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCCc1cc(-c2ccc(CNC)cc2C(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H23NO4", + "mw": 341.41, + "polararea": 86.63, + "xlogp": 3.81, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "O=C(O)CCNC(=O)c1ccc(F)cc1-c1cccc(CC(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H16FNO5", + "mw": 345.33, + "polararea": 103.7, + "xlogp": 2.32, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "N#[SH](CCNc1ccc(C(=O)O)cc1C(=O)O)CN1CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H17N3O4S", + "mw": 311.36, + "polararea": 113.43, + "xlogp": 1.25, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CC1=C(O)C2(C#N)C(C)=C(CCC2C)C1=CC(C)(OC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C18H21NO6", + "mw": 347.37, + "polararea": 127.85, + "xlogp": 3.55, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "O=C(O)C=CC1=CC=CS(=O)(=O)c2ccccc(C(=O)O)cccc21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H14O6S", + "mw": 358.37, + "polararea": 108.74, + "xlogp": 2.83, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)Cn1c(C(=O)O)c(Nc2ccc(C(=O)O)cc2)cc(O)c1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H12N2O8", + "mw": 348.27, + "polararea": 166.16, + "xlogp": 0.78, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=C(O)CCCOC1(CN2CCCC2=O)C=CC(CC(S)C(=O)O)=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H23NO6S", + "mw": 369.44, + "polararea": 104.14, + "xlogp": 1.5, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "O=C(O)COc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H15NO7", + "mw": 345.31, + "polararea": 122.16, + "xlogp": 1.87, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CCCN(CCC(=O)O)C(=O)N1C=S2C=C1C21C=CC2(C(=O)O)C=C21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H18N2O5S", + "mw": 362.41, + "polararea": 98.15, + "xlogp": 1.81, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "C[SH]1CC(CO)=C(C(=O)O)CC1CCC(O)(CC(CN)CN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H30N2O6S", + "mw": 378.49, + "polararea": 167.1, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 7, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CC.O=C(O)C(=O)n1cc(C(=O)O)c2ccccc21.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H15NO7", + "mw": 309.27, + "polararea": 133.9, + "xlogp": 1.79, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "NC(CC(=O)O)C(C=O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9NO6", + "mw": 191.14, + "polararea": 126.92, + "xlogp": -0.95, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "CS(=O)(=O)N(CC=O)CCNc1ccc(CC(=O)O)cc1OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H18N2O8S", + "mw": 374.37, + "polararea": 150.31, + "xlogp": 0.24, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "O=C(O)CCCCCC(=CCCCCCC(O)(O)C(=O)C(=O)O)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O8", + "mw": 360.4, + "polararea": 152.36, + "xlogp": 1.23, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "O=C(O)C1=CC2C3=S2C2=CCN3C1=CC=C2C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H9NO4S", + "mw": 275.29, + "polararea": 77.84, + "xlogp": 0.9, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)CCCC1CCCC(OCC(O)CC(=O)CC(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H30O7", + "mw": 358.43, + "polararea": 121.13, + "xlogp": 2.39, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCN(C(=O)C(C)Nc1cc(C)ccc1O)C(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O7", + "mw": 354.36, + "polararea": 147.4, + "xlogp": 0.6, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)COCC1(O)OC(CS)C(S(=O)(=O)O)C1(O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O12S2", + "mw": 378.33, + "polararea": 197.12, + "xlogp": -2.26, + "heavycnt": 23, + "hbonddonor": 6, + "hbondacc": 10, + "rotbonds": 7 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "Cc1nc(-c2cc(CC(=O)O)ccc2OCCC(=O)O)cs1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H15NO5S", + "mw": 321.35, + "polararea": 96.72, + "xlogp": 2.6, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "O=C(O)OC1CC2COC3=NC=NC4=NC=NC43C(OC(=O)O)C1O2", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H12N4O8", + "mw": 352.26, + "polararea": 160.96, + "xlogp": -0.08, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 10, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230313_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230313_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..b62813d176e45c05e2117583d7339b17383d1368 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230313_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,O=C(O)C1=CC23C=CC14CC2CCC43C(=O)O,232.23,1.44,74.6,2,2 +1,0,CC1=C(C(=O)O)C2(OC(=O)O)OC2=C1C(=O)C(CS(=O)(=O)O)C(=O)O,378.27,-0.77,205.1,4,7 +2,1,O=C(O)CCC(=O)C(=O)O,146.1,-0.5,91.67,2,4 +3,1,CCCC(=C(O)C(=O)O)C(C(=O)O)C(=O)O,232.19,0.47,132.13,4,6 +4,0,,0.0,0.0,0.0,0,0 +5,1,CCOC(=O)C(O)(CC(OCC)C(=CC(=O)O)OCCOC)C(=O)O,364.35,-0.21,148.82,3,13 +6,1,O=C(O)CCC(=O)C(=O)C(=O)O,174.11,-0.93,108.74,2,5 +7,1,CC(=CC(=O)O)N(C(=O)CSCC(=O)O)C(C(=O)O)c1ccccc1,367.38,1.45,132.21,3,9 +8,0,CC(CC1=S2C=C1C21COCCN1C)C(C(=O)O)C(NC=O)C(=O)O,370.43,-0.08,116.17,3,8 +9,1,CCNC(C)(CCCC(C)CNC(=O)C(=O)O)C(=O)O,288.34,0.45,115.73,4,9 +10,1,COC1(c2nc(C(=O)O)cc3cc(O)ccc23)C=COC=C1C(=O)O,343.29,1.99,126.18,3,4 +11,1,CC(NCc1cccc(Oc2ccccc2OCC(=O)O)c1)C(=O)O,345.35,2.51,105.09,3,9 +12,0,,0.0,0.0,0.0,0,0 +13,1,COCCNC(=O)C1=CC(S(=O)(=O)O)=CCC(CC(=O)O)=C1C(=O)O,375.36,-0.29,167.3,4,8 +14,1,CC(C)=C(C)CCC1(C)C2C=C(C(C(=O)O)=C(O)C(=O)O)C(O)C21O,352.38,1.77,135.29,5,6 +15,0,CCN(C)C(O)(O)C(Cc1ccc(OC)c(OC(=O)O)c1)NC(=O)O,358.35,0.52,148.79,5,8 +16,1,O=C(O)c1cc(O)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1,318.24,2.28,141.36,4,5 +17,1,CC(OC1CCCC1)C(CC=CCCCCC(=O)O)NC(=O)C(=O)O,355.43,2.49,112.93,3,11 +18,0,C[N+]([O-])(O)n1ccsc1=O.O=C(O)O.O=CO,270.22,-0.21,160.12,4,1 +19,1,CC(C)(C(=O)O)c1ccccc1-c1ccc(OCCO)c(C(=O)O)c1,344.36,2.79,104.06,3,7 +20,0,COc1ccc(C(=O)O)c(C2=C(C3=CC(O)=C3C(=O)O)O2)c1O,318.24,1.63,136.82,4,5 +21,1,N#Cc1coc(COc2ccc(CC(=O)O)cc2C(CN)C(=O)O)n1,345.31,0.88,159.67,3,8 +22,1,CCCCCC(C)(NC(=O)C(CO)NC(=O)COCC(=O)O)C(=O)O,362.38,-0.9,162.26,5,13 +23,1,C=CC1(C(C)C(=O)O)C=CC(OC=O)(C(=O)O)C=C1,266.25,1.0,100.9,2,6 +24,1,CC1=CC(CC(=O)O)C(C(=O)O)C(C)=C1,210.23,1.68,74.6,2,3 +25,1,O=C(O)C(=Cc1ccccc1C(=O)O)C1(CO)CCC(C(=O)O)CC1,348.35,2.11,132.13,4,6 +26,0,CC(C(=O)O)C(N)C=O.CCCNC.O=CO,250.29,-0.45,129.72,4,5 +27,0,O=C(O)NCCNc1ccccc1C1C(C(=O)O)C12C=CC=CC=C2,340.38,2.83,98.66,4,6 +28,1,CC(CC(=O)O)OC(CO)C(CCO)=C(NCCN)C(=O)O,320.34,-1.5,162.34,6,12 +29,1,CCCCN(C)C(C)CC(=O)NC1CCC(C(=O)O)CC(C(=O)O)C1,356.46,1.96,106.94,3,9 +30,1,CCCCN(CCCC(=O)C(CC(N)C(=O)O)C(=O)O)C(=O)C(C)N,359.42,-0.19,164.02,4,13 +31,0,,0.0,0.0,0.0,0,0 +32,0,,0.0,0.0,0.0,0,0 +33,0,CC1=NC(C(=O)O)C2CCC(OC(=O)O)=C(C)C(=N1)N2C(=O)C(=O)O,353.29,0.31,166.16,3,2 +34,1,N#Cc1cccc(Oc2cc(C(=O)O)ccc2OCCCC(=O)O)c1,341.32,3.29,116.85,2,8 +35,1,O=C(O)CC(O)(CO)CCCCC(C(=O)O)C(O)CCC(=O)C(=O)O,364.35,-0.76,189.66,6,14 +36,1,Cc1cc(-c2cccc(C(=O)O)c2)c2cc(C=O)ccc2c1C(=O)O,334.33,4.02,91.67,2,4 +37,0,O.O=C(O)C(F)(F)C(F)(F)F.O=C(O)CC(CC(=O)O)CC(F)(F)F,396.18,1.95,143.4,3,6 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,1,O=C(O)CNCCC(=Cc1ccc(OCC(=O)O)cc1O)C(=O)O,339.3,0.39,153.39,5,10 +41,1,Cc1[nH]c(=O)oncccc2c(CC(=O)O)c3c(C(=O)O)oc3cc12,344.28,2.02,146.63,3,3 +42,0,,0.0,0.0,0.0,0,0 +43,0,O=C(O)C1=C2NC34C5=C2C2(O1)C(=O)NC(C(=O)O)C1C6=CC1(C5=C63)N42,337.25,-1.86,128.2,4,2 +44,0,,0.0,0.0,0.0,0,0 +45,1,C=CC(=O)OC(CCCC(=O)O)CC(=O)O,230.22,0.81,100.9,2,8 +46,0,,0.0,0.0,0.0,0,0 +47,0,,0.0,0.0,0.0,0,0 +48,0,,0.0,0.0,0.0,0,0 +49,1,NC(=O)NN=C(CCCC(=O)O)c1ccc(C(F)(F)F)c(C(=O)O)c1,361.28,2.03,142.08,4,7 +50,1,O=C(O)CNC(=O)c1cc(-c2ccccc2C(=O)O)c(C(=O)O)s1,349.32,1.63,141.0,4,6 +51,1,Cc1cccc(C(=O)O)c1-c1cc2c[nH]c(C(=O)O)cc(O)c3c1c23,335.32,3.84,110.62,4,3 +52,0,,0.0,0.0,0.0,0,0 +53,0,O=C(O)NCCC1Oc2cc(C(=O)O)cc(c2)[N+]1([O-])O,284.22,0.96,139.15,4,4 +54,0,O=C(O)C(=C(C1=CS#C1)c1cccc(C(=O)O)c1)C(C(=O)O)C1CC1,358.37,2.92,111.9,3,7 +55,0,C.COC(C(=O)O)=C(F)C(=O)C(=O)O.O,226.16,-0.64,132.4,2,4 +56,1,CCNc1cc(C(=O)O)cc(N(C)c2ncccc2C(=O)O)c1,315.33,2.68,102.76,3,6 +57,1,C=CCC1=C(OC)C=CC(NC(=O)CCC(=O)O)(C(=O)O)C(C)C=C1,349.38,2.03,112.93,3,8 +58,0,,0.0,0.0,0.0,0,0 +59,1,O=C(O)CCCCCC(=O)NCC(=O)c1ccc(C(=O)C(=O)O)cc1,349.34,1.29,137.84,3,11 +60,1,CC(=O)OC1C(C)C(O)C(O)(C(=O)O)CC1(O)C(OC(C)C)C(=O)O,364.35,-1.26,170.82,5,6 +61,0,,0.0,0.0,0.0,0,0 +62,1,CCN(CC(=O)O)CN(CCCOC)c1ccccc1C(=O)O,324.38,1.59,90.31,2,11 +63,1,CCCCC(=O)CC(=O)C(C(=O)O)=C(CCN=C(N)N)C(=O)O,327.34,-0.17,173.14,4,11 +64,0,O=C(O)C(O)C12C=CC(=C=CC=Cc3cccc(c3)C1C(=O)O)C=C2,336.34,2.52,94.83,3,3 +65,1,COC(=O)CC(OC(=O)O)C(CC(=O)O)NC(COC(=O)O)C(=O)O,367.26,-0.81,205.99,5,11 +66,1,CCCNc1c(C(=O)O)cccc1C(C)C(O)CC(=O)O,295.34,2.15,106.86,4,8 +67,1,O=Cc1ccc(-c2ccc(F)c([N+]([O-])(O)OC(=O)O)c2)c(C(=O)O)c1,351.24,2.81,144.19,3,5 +68,1,Cc1ccc(-c2ccc(C3(C(=O)O)C=CC=C3C(=O)O)cc2)c(C)c1,334.37,3.87,74.6,2,4 +69,1,CC(C)(C(=O)O)C(=O)N(CCCNC(=O)COC(=O)CN)CC(=O)O,361.35,-1.98,176.33,4,11 +70,0,O=C(NC(C(=O)O)c1sccc1C(=O)O)c1cccc(C2=CC=C2)c1,355.37,2.96,103.7,3,6 +71,1,Cc1cc(C)c(CCC(=O)O)cc1CCCCCC1(C(=O)O)CCC1,346.47,4.68,74.6,2,10 +72,1,CC(=O)OCCCN(CC(=O)O)CC(C)(NC(=O)C(C)C)C(=O)O,346.38,-0.06,133.24,3,11 +73,1,O=C(O)Oc1ccc(O)c2c(=O)c(=O)[nH]ccc(C(=O)O)cccc12,345.26,1.47,153.99,4,2 +74,1,NC(C(=O)O)C1C=CC=C(C2CC(C(=O)O)N(C(=O)O)C2)C=C1,322.32,0.52,141.16,4,4 +75,1,Cn1c(C(=O)O)cc(C=C(CO)c2cccc(C(=O)O)c2)c1C(=O)O,345.31,1.65,137.06,4,6 +76,0,,0.0,0.0,0.0,0,0 +77,1,COC(=O)c1ccc(OCCCCCC(=O)O)cc1CC(=O)C(=O)O,352.34,1.69,127.2,2,11 +78,1,CCCCc1cc(-c2ccc(CNC)cc2C(=O)O)ccc1C(=O)O,341.41,3.81,86.63,3,8 +79,1,O=C(O)CCNC(=O)c1ccc(F)cc1-c1cccc(CC(=O)O)c1,345.33,2.32,103.7,3,7 +80,1,N#[SH](CCNc1ccc(C(=O)O)cc1C(=O)O)CN1CC1,311.36,1.25,113.43,4,6 +81,0,CC1=C(O)C2(C#N)C(C)=C(CCC2C)C1=CC(C)(OC(=O)O)C(=O)O,347.37,3.55,127.85,3,3 +82,1,O=C(O)C=CC1=CC=CS(=O)(=O)c2ccccc(C(=O)O)cccc21,358.37,2.83,108.74,2,3 +83,1,O=C(O)Cn1c(C(=O)O)c(Nc2ccc(C(=O)O)cc2)cc(O)c1=O,348.27,0.78,166.16,5,6 +84,1,O=C(O)CCCOC1(CN2CCCC2=O)C=CC(CC(S)C(=O)O)=C1,369.44,1.5,104.14,3,10 +85,1,O=C(O)COc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1,345.31,1.87,122.16,3,8 +86,0,CCCN(CCC(=O)O)C(=O)N1C=S2C=C1C21C=CC2(C(=O)O)C=C21,362.41,1.81,98.15,2,6 +87,0,,0.0,0.0,0.0,0,0 +88,0,C[SH]1CC(CO)=C(C(=O)O)CC1CCC(O)(CC(CN)CN)C(=O)O,378.49,-0.72,167.1,7,10 +89,0,CC.O=C(O)C(=O)n1cc(C(=O)O)c2ccccc21.O=CO,309.27,1.79,133.9,3,1 +90,1,NC(CC(=O)O)C(C=O)OC(=O)O,191.14,-0.95,126.92,3,5 +91,1,CS(=O)(=O)N(CC=O)CCNc1ccc(CC(=O)O)cc1OC(=O)O,374.37,0.24,150.31,3,10 +92,1,O=C(O)CCCCCC(=CCCCCCC(O)(O)C(=O)C(=O)O)CO,360.4,1.23,152.36,5,15 +93,0,O=C(O)C1=CC2C3=S2C2=CCN3C1=CC=C2C(=O)O,275.29,0.9,77.84,2,2 +94,1,O=C(O)CCCC1CCCC(OCC(O)CC(=O)CC(=O)O)CCC1,358.43,2.39,121.13,3,11 +95,1,CCN(C(=O)C(C)Nc1cc(C)ccc1O)C(O)(CC(=O)O)C(=O)O,354.36,0.6,147.4,5,8 +96,1,O=C(O)COCC1(O)OC(CS)C(S(=O)(=O)O)C1(O)OC(=O)O,378.33,-2.26,197.12,6,7 +97,1,Cc1nc(-c2cc(CC(=O)O)ccc2OCCC(=O)O)cs1,321.35,2.6,96.72,2,7 +98,0,,0.0,0.0,0.0,0,0 +99,0,O=C(O)OC1CC2COC3=NC=NC4=NC=NC43C(OC(=O)O)C1O2,352.26,-0.08,160.96,2,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230918_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230918_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d5fadc4c9b002396d49f14a6b67c07fd4a5bdfa2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230918_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCN(CCCCCCCCOCCO)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H35NO6", + "mw": 361.48, + "polararea": 107.3, + "xlogp": 2.22, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 18 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCC(C)OCCCC(C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.07, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)CCCNC(=O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": -0.93, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "O=CC(COC(=O)O)=C(COCCCO)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O9", + "mw": 292.24, + "polararea": 139.59, + "xlogp": -0.37, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.C.CN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H18N2O4", + "mw": 170.21, + "polararea": 126.64, + "xlogp": 0.17, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.C.C=COC(N)OCC(C)C.CC.O=C(O)OO.O=CO.OO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H39NO10", + "mw": 381.46, + "polararea": 189.0, + "xlogp": 3.87, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 9, + "rotbonds": 5 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "COC(=CCC(=O)O)OC1CCC(Cc2cn(CC(=O)O)nn2)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H23N3O6", + "mw": 353.38, + "polararea": 123.77, + "xlogp": 1.44, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "O=CCC(CCCO)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 111.9, + "xlogp": 0.67, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22O5", + "mw": 186.25, + "polararea": 106.1, + "xlogp": 1.27, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "C.C.C.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16O5", + "mw": 156.18, + "polararea": 94.83, + "xlogp": 1.83, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CC(C)C.CCC(=O)O.O.O=C(O)CCCN1CC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H29NO5", + "mw": 279.38, + "polararea": 109.11, + "xlogp": 1.49, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "O=C(O)CCC(=O)N(CC(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 94.91, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "Cc1cc(CC(=O)C(=O)O)cc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H10O5", + "mw": 222.2, + "polararea": 91.67, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "O=C(O)CCC1(CC(=O)O)CCCC(O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 94.83, + "xlogp": 2.03, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CC(C(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CCCCCCC(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C=CC.CCC(O)=C1C=CC1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 94.83, + "xlogp": 2.76, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(C)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCOC(CO)=C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 130.08, + "xlogp": -0.45, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C.C.CCCC#CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.63, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCCN(C)C(CCO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 107.3, + "xlogp": -0.36, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.C.C.C.CO.CO.NCN.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H34N2O7", + "mw": 282.38, + "polararea": 187.33, + "xlogp": 0.55, + "heavycnt": 18, + "hbonddonor": 7, + "hbondacc": 6, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "COCCC(C(=O)O)(C(OO)C(=O)O)C(C)(C)CCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 133.52, + "xlogp": 0.45, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CO.CO.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O6", + "mw": 182.17, + "polararea": 115.06, + "xlogp": -0.85, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.C.C=NN.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2O4", + "mw": 212.29, + "polararea": 112.98, + "xlogp": 1.65, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O4", + "mw": 154.21, + "polararea": 74.6, + "xlogp": 1.7, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "COCC(O)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 104.06, + "xlogp": -0.69, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O4", + "mw": 284.36, + "polararea": 81.08, + "xlogp": 1.24, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C)(C)OC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CC(C)C(CCCN(C)C(CC(=O)O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO6", + "mw": 289.33, + "polararea": 115.14, + "xlogp": 0.98, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCC(CC(=O)O)NCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 86.63, + "xlogp": 1.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "NCc1cnn(CCOC(COCCOCCNC(=O)O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N4O7", + "mw": 360.37, + "polararea": 158.16, + "xlogp": -0.89, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CN(CCC(=CCCO)CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO5", + "mw": 301.38, + "polararea": 98.07, + "xlogp": 1.74, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.CCC(C)C(O)ON.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO7", + "mw": 243.26, + "polararea": 161.58, + "xlogp": -0.79, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "Cc1cc(C(=O)O)c(C(=O)O)n1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H9NO4", + "mw": 183.16, + "polararea": 79.53, + "xlogp": 0.73, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCNCC(CNCCCCC(=O)CNCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33N3O5", + "mw": 359.47, + "polararea": 127.76, + "xlogp": 0.47, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 18 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "C.C.C.COC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H24O6", + "mw": 204.26, + "polararea": 115.33, + "xlogp": 0.75, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CC.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18O4", + "mw": 166.22, + "polararea": 74.6, + "xlogp": 1.84, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "N=C(CC(=O)O)N(CCCCCCCO)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O5", + "mw": 288.34, + "polararea": 121.92, + "xlogp": 1.16, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.63, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CC(C)OCC1(COCC(=O)O)CC(CCC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 93.06, + "xlogp": 1.77, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C.C.C.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.CO.O.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H16O7", + "mw": 176.16, + "polararea": 157.83, + "xlogp": -2.0, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.C.O=C(O)O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O6", + "mw": 188.22, + "polararea": 115.06, + "xlogp": 2.99, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "CC(CC(=O)O)C(=O)O.O=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 108.74, + "xlogp": 0.25, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "CCN.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H14N2O4", + "mw": 154.17, + "polararea": 135.62, + "xlogp": -0.47, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "C.CCC.CCNOC.CCOC(N)(O)C(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H36N2O8", + "mw": 348.44, + "polararea": 171.57, + "xlogp": 0.23, + "heavycnt": 23, + "hbonddonor": 6, + "hbondacc": 8, + "rotbonds": 5 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOc1cc(OC)c(OCCCC(C(=O)O)C(=O)O)cc1OCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H24O8", + "mw": 356.37, + "polararea": 111.52, + "xlogp": 2.44, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "O=C(O)CCCCCN(CCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 98.07, + "xlogp": 0.01, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCC(COC)OCC(C)CCC(=O)O.O=C(O)O.OCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28O9", + "mw": 328.36, + "polararea": 153.75, + "xlogp": 1.08, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "COCCNCNC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 107.89, + "xlogp": -1.18, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.C.C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO4", + "mw": 185.26, + "polararea": 86.63, + "xlogp": 1.15, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCCC=C(CCCO)CN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 98.07, + "xlogp": 0.96, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CCN(C(=O)O)C(CC(CO)N(N)CC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21N3O6", + "mw": 279.29, + "polararea": 136.56, + "xlogp": -1.03, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 106.1, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "O=C(O)C=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H4O6", + "mw": 160.08, + "polararea": 111.9, + "xlogp": -0.83, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.CC.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.99, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCC(CCC(CO)CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 115.06, + "xlogp": -0.07, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CN(CCCCCCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 2.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(CO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCCCC(CC(=O)O)(OCC(C)NCCCC(C)=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO6", + "mw": 331.41, + "polararea": 112.93, + "xlogp": 1.84, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "C=CCCCCCCC(C)(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O4", + "mw": 256.34, + "polararea": 74.6, + "xlogp": 3.47, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCOC(C(=CNC)NCOC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18N2O6", + "mw": 274.27, + "polararea": 117.12, + "xlogp": -0.3, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "COCC(CC(=O)O)N(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 87.07, + "xlogp": -0.51, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.C.C.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H19NO4", + "mw": 157.21, + "polararea": 109.6, + "xlogp": 1.47, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.CCOC(C)(N)CCC(=O)O.N.N.N.NO.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H35N5O7", + "mw": 325.41, + "polararea": 292.6, + "xlogp": -0.1, + "heavycnt": 21, + "hbonddonor": 8, + "hbondacc": 9, + "rotbonds": 5 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO.O=COO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O7", + "mw": 216.23, + "polararea": 121.13, + "xlogp": 1.33, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO4", + "mw": 175.18, + "polararea": 100.62, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CC(C)CCCCCN(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 94.91, + "xlogp": 1.2, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=C(O)CCCC(CC(=O)O)=C1CCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O4", + "mw": 254.33, + "polararea": 74.6, + "xlogp": 3.37, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(C)(C(=O)O)C(=O)NCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.47, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCC(CCCCN(CCN)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O4", + "mw": 302.42, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CC(C)C(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(CCCC(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.C.CCOC(=O)O.CN.CN(C)C(=O)O.N.NCO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H36N4O7", + "mw": 324.42, + "polararea": 225.84, + "xlogp": 0.01, + "heavycnt": 21, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 1 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCC(=O)NC(C(=O)O)=C(C(=O)O)C(=O)OCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15NO7", + "mw": 273.24, + "polararea": 130.0, + "xlogp": -0.11, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.1, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C.C=NOC.CC(=O)O.CCOO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO7", + "mw": 243.26, + "polararea": 125.65, + "xlogp": 1.17, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 2 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CCNCN.CNC1=CC1.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N4O4", + "mw": 252.32, + "polararea": 159.68, + "xlogp": -0.43, + "heavycnt": 17, + "hbonddonor": 6, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "COC=C(CN(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO5", + "mw": 203.19, + "polararea": 87.07, + "xlogp": -0.38, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.N=O.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO5", + "mw": 165.15, + "polararea": 115.52, + "xlogp": 0.9, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CCC(C)(C)OO.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO6", + "mw": 211.21, + "polararea": 130.08, + "xlogp": 0.99, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230918_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230918_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..82263d74c7ad6f7624bcaedf228532411b05a7ef --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_230918_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCCN(CCCCCCCCOCCO)CCC(C(=O)O)C(=O)O,361.48,2.22,107.3,3,18 +2,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CCC(C)OCCCC(C)=C(C(=O)O)C(=O)O,244.29,2.07,83.83,2,8 +4,1,O=C(O)CCCNC(=O)COCC(=O)O,219.19,-0.93,112.93,3,8 +5,0,,0.0,0.0,0.0,0,0 +6,1,O=CC(COC(=O)O)=C(COCCCO)OCC(=O)O,292.24,-0.37,139.59,3,11 +7,0,C.C.CN.NC(=O)O.O=CO,170.21,0.17,126.64,4,0 +8,0,C.C.C.C=COC(N)OCC(C)C.CC.O=C(O)OO.O=CO.OO,381.46,3.87,189.0,6,5 +9,1,CCCCN(CC(=O)O)CC(=O)O,189.21,0.26,77.84,2,7 +10,1,COC(=CCC(=O)O)OC1CCC(Cc2cn(CC(=O)O)nn2)CC1,353.38,1.44,123.77,2,9 +11,0,CCCCN.O=CO.O=CO,165.19,0.15,100.62,3,2 +12,1,O=CCC(CCCO)(CCCC(=O)O)C(=O)O,246.26,0.67,111.9,3,10 +13,0,C.C.CCC.O.O=CO.O=CO,186.25,1.27,106.1,2,0 +14,0,C.C.C.O=C(O)O.O=CO,156.18,1.83,94.83,3,0 +15,0,CC(C)C.CCC(=O)O.O.O=C(O)CCCN1CC1,279.38,1.49,109.11,2,5 +16,1,O=C(O)CCC(=O)N(CC(=O)O)C1CCC1,229.23,0.32,94.91,2,6 +17,1,Cc1cc(CC(=O)C(=O)O)cc(C(=O)O)c1,222.2,0.89,91.67,2,4 +18,1,O=C(O)CCC1(CC(=O)O)CCCC(O)CCC1,258.31,2.03,94.83,3,5 +19,1,CC(C(=O)O)C(N)C(=O)O,147.13,-0.88,100.62,3,3 +20,1,CCCCCCC(CCOCC(=O)O)C(=O)O,246.3,2.15,83.83,2,11 +21,0,C=CC.CCC(O)=C1C=CC1.O=CO.O=CO,244.29,2.76,94.83,3,1 +22,1,CC(C)CC(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +23,1,NCCOC(CO)=C(CCC(=O)O)CC(=O)O,247.25,-0.45,130.08,4,9 +24,0,C.C.CCCC#CCCC(C(=O)O)C(=O)O,230.3,2.63,74.6,2,5 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCCN(C)C(CCO)(CC(=O)O)C(=O)O,263.29,-0.36,107.3,3,10 +27,0,C.C.C.C.CO.CO.NCN.O=C(O)O.O=CO,282.38,0.55,187.33,7,0 +28,1,COCCC(C(=O)O)(C(OO)C(=O)O)C(C)(C)CCO,294.3,0.45,133.52,4,10 +29,1,CCN(CCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +30,0,CO.CO.O=C(O)CCC(=O)O,182.17,-0.85,115.06,4,3 +31,0,C.C.C=NN.CCC.O=CO.O=CO,212.29,1.65,112.98,3,0 +32,0,C.C.CC.O=CO.O=CO,154.21,1.7,74.6,2,0 +33,1,COCC(O)(CCC(=O)O)C(=O)O,192.17,-0.69,104.06,3,6 +34,1,CCCCCC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1,284.36,1.24,81.08,2,7 +35,1,CC(C)(C)OC(CCC(=O)O)CC(=O)O,218.25,1.51,83.83,2,6 +36,1,CC(C)C(CCCN(C)C(CC(=O)O)C(=O)O)C(=O)O,289.33,0.98,115.14,3,10 +37,1,CCC(CC(=O)O)NCCCCC(=O)O,217.26,1.08,86.63,3,9 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,NCc1cnn(CCOC(COCCOCCNC(=O)O)C(=O)O)c1,360.37,-0.89,158.16,4,14 +40,1,CN(CCC(=CCCO)CCCCCC(=O)O)CC(=O)O,301.38,1.74,98.07,3,13 +41,0,CC(=O)O.CCC(C)C(O)ON.O.O=CO,243.26,-0.79,161.58,4,3 +42,1,Cc1cc(C(=O)O)c(C(=O)O)n1C,183.16,0.73,79.53,2,2 +43,1,CCNCC(CNCCCCC(=O)CNCCCCC(=O)O)C(=O)O,359.47,0.47,127.76,5,18 +44,0,C.C.C.COC.O.O=CO.O=CO,204.26,0.75,115.33,2,0 +45,0,CC.CCC.O=CO.O=CO,166.22,1.84,74.6,2,0 +46,1,N=C(CC(=O)O)N(CCCCCCCO)CCC(=O)O,288.34,1.16,121.92,4,12 +47,1,O=C(O)CCCCCCCCC(=O)CCC(=O)O,258.31,2.63,91.67,2,12 +48,1,CC(=O)C(C(=O)O)C(=O)O,146.1,-0.64,91.67,2,3 +49,1,CC(C)OCC1(COCC(=O)O)CC(CCC(=O)O)C1,288.34,1.77,93.06,2,10 +50,0,C.C.C.NC(=O)O.O=CO,155.19,1.23,100.62,3,0 +51,1,CC(CCCCCC(=O)O)COCC(=O)O,232.28,1.76,83.83,2,10 +52,0,C.CO.O.O.O=CO.O=CO,176.16,-2.0,157.83,3,0 +53,0,C.C.C.C.O=C(O)O.O=C(O)O,188.22,2.99,115.06,4,0 +54,0,CC(CC(=O)O)C(=O)O.O=O,164.11,0.25,108.74,2,3 +55,0,CCN.N.O=CO.O=CO,154.17,-0.47,135.62,4,0 +56,0,C.CCC.CCNOC.CCOC(N)(O)C(=O)O.CO.O=CO,348.44,0.23,171.57,6,5 +57,1,CCOc1cc(OC)c(OCCCC(C(=O)O)C(=O)O)cc1OCC,356.37,2.44,111.52,2,12 +58,1,O=C(O)CCCCCN(CCO)CC(=O)O,233.26,0.01,98.07,3,10 +59,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +60,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +61,0,CCC(COC)OCC(C)CCC(=O)O.O=C(O)O.OCO,328.36,1.08,153.75,5,9 +62,1,COCCNCNC(=CC(=O)O)C(=O)O,218.21,-1.18,107.89,4,8 +63,0,C.C.C.CNC.O=CO.O=CO,185.26,1.15,86.63,3,0 +64,1,CCCC=C(CCCO)CN(CC(=O)O)CC(=O)O,273.33,0.96,98.07,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,0,CCN(C(=O)O)C(CC(CO)N(N)CC(=O)O)OC,279.29,-1.03,136.56,4,9 +67,0,C.C.CC.O.O=CO.O=CO,172.22,0.88,106.1,2,0 +68,1,O=C(O)C=C(C(=O)O)C(=O)O,160.08,-0.83,111.9,3,3 +69,0,C.CC.NC(=O)O.O=CO,153.18,0.99,100.62,3,0 +70,1,CCC(CCC(CO)CO)(C(=O)O)C(=O)O,234.25,-0.07,115.06,4,8 +71,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +72,1,CN(CCCCCCCCC(=O)O)CCC(=O)O,259.35,2.21,77.84,2,12 +73,1,CC(CO)(CC(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +74,1,CCCCC(CC(=O)O)(OCC(C)NCCCC(C)=O)C(=O)O,331.41,1.84,112.93,3,14 +75,1,C=CCCCCCCC(C)(CC(=O)O)CC(=O)O,256.34,3.47,74.6,2,11 +76,1,CCOC(C(=CNC)NCOC)=C(C(=O)O)C(=O)O,274.27,-0.3,117.12,4,9 +77,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +78,1,COCC(CC(=O)O)N(C)CC(=O)O,205.21,-0.51,87.07,2,7 +79,0,C.C.C.N.O=CO.O=CO,157.21,1.47,109.6,3,0 +80,0,C.CCOC(C)(N)CCC(=O)O.N.N.N.NO.O.O=CO,325.41,-0.1,292.6,8,5 +81,0,C.C.CC.O=CO.O=CO.O=COO,216.23,1.33,121.13,3,1 +82,1,CC(CCC(=O)O)C(N)C(=O)O,175.18,-0.1,100.62,3,5 +83,1,CC(C)CCCCCN(CC(=O)O)C(=O)C(=O)O,259.3,1.2,94.91,2,8 +84,1,O=C(O)CCCC(CC(=O)O)=C1CCCCCC1,254.33,3.37,74.6,2,6 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CC(C)(C(=O)O)C(=O)NCCCCC(=O)O,231.25,0.47,103.7,3,7 +87,1,CCN(CC(=O)O)C(C)CCC(=O)O,203.24,0.65,77.84,2,7 +88,1,CCCCC(CCCCN(CCN)CCC(=O)O)C(=O)O,302.42,1.78,103.86,3,14 +89,1,CC(C)C(C)(C(=O)O)C(=O)O,160.17,0.82,74.6,2,3 +90,1,CC(CCCC(O)C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +91,0,C.C.CCOC(=O)O.CN.CN(C)C(=O)O.N.NCO.O,324.42,0.01,225.84,6,1 +92,1,CCCC(=O)NC(C(=O)O)=C(C(=O)O)C(=O)OCC,273.24,-0.11,130.0,3,7 +93,1,O=C(O)CCCC(=O)C(=O)O,160.12,-0.1,91.67,2,5 +94,0,C.C=NOC.CC(=O)O.CCOO.O=CO,243.26,1.17,125.65,3,2 +95,0,CCNCN.CNC1=CC1.N.O=CO.O=CO,252.32,-0.43,159.68,6,3 +96,0,CCCN.O=CO.O=CO,151.16,-0.24,100.62,3,1 +97,1,COC=C(CN(C)CC(=O)O)C(=O)O,203.19,-0.38,87.07,2,6 +98,0,C.N=O.O=C(O)CCC(=O)O,165.15,0.9,115.52,3,3 +99,0,CCC(C)(C)OO.NC(=O)O.O=CO,211.21,0.99,130.08,4,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_233857_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_233857_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7865ddb1c543567831a80c8b034ef2347088fc40 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_233857_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "C.CCCCCCCCCC(CO)OC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H32O3", + "mw": 236.4, + "polararea": 60.96, + "xlogp": 2.95, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.C.CC.CN.O=CCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO2", + "mw": 153.27, + "polararea": 63.32, + "xlogp": 1.05, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "C.C.C=CC=CC=CCO.CC1=NC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO", + "mw": 197.32, + "polararea": 32.59, + "xlogp": 3.01, + "heavycnt": 14, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "COCCON1COc2cc(ccc2OC)C(CN)O1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20N2O5", + "mw": 284.31, + "polararea": 75.41, + "xlogp": 0.86, + "heavycnt": 20, + "hbonddonor": 1, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.C=CCC1CNC(=C)C1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17N", + "mw": 139.24, + "polararea": 12.03, + "xlogp": 2.32, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.C.CC=CCNCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25N", + "mw": 147.31, + "polararea": 12.03, + "xlogp": 3.08, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "C.C=CNCCCCN.N=N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20N4", + "mw": 160.27, + "polararea": 85.75, + "xlogp": 1.69, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "C#CCNC(=O)CCC1(CCCC)CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO", + "mw": 207.32, + "polararea": 29.1, + "xlogp": 2.49, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.C.C=O.CC.O=CCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O3", + "mw": 152.23, + "polararea": 54.37, + "xlogp": 1.29, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CC1CN1C.CCC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO", + "mw": 149.28, + "polararea": 34.51, + "xlogp": 1.55, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.CCC(N)=O.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO2", + "mw": 153.27, + "polararea": 63.32, + "xlogp": 1.4, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.C.C.CC(C)C.CCCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H33NO", + "mw": 183.38, + "polararea": 57.52, + "xlogp": 3.1, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCNOCC.CCNCO.N=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23N3O3", + "mw": 209.29, + "polararea": 94.44, + "xlogp": 0.81, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C=COCCCCCCN.CCCCC=O.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30N2O2", + "mw": 246.39, + "polararea": 87.32, + "xlogp": 3.2, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.C1CCCC2CCCCC2CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26", + "mw": 182.35, + "polararea": 0.0, + "xlogp": 4.78, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC1CCNC2(N)CCC12", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2", + "mw": 140.23, + "polararea": 38.05, + "xlogp": 0.68, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CCOCCCCCCOC(=O)C(CCO)OCCOCC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32O6", + "mw": 320.43, + "polararea": 74.22, + "xlogp": 1.93, + "heavycnt": 22, + "hbonddonor": 1, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CC.CC=O.CCCCC.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H27NO", + "mw": 177.33, + "polararea": 43.09, + "xlogp": 3.0, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "C.C=C1C2CCCOCCOCC2N1C.CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H29NO2", + "mw": 243.39, + "polararea": 21.7, + "xlogp": 2.92, + "heavycnt": 17, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "C.C.CC12CC1CN2C=O.CC=O.CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO3", + "mw": 233.35, + "polararea": 57.61, + "xlogp": 1.71, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.C.CCC.CCCN(C)CC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H33NO", + "mw": 195.39, + "polararea": 34.74, + "xlogp": 3.21, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "C.C.CCC.CCCC(C)=O.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H29NO", + "mw": 179.35, + "polararea": 52.07, + "xlogp": 4.23, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "COC.O=CNCCCCCCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO3", + "mw": 205.3, + "polararea": 58.56, + "xlogp": 0.94, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CCCC1=C(O)C(C)C(C)CC1.CCCCC.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H37NO", + "mw": 271.49, + "polararea": 46.25, + "xlogp": 5.44, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CCCCN.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO3", + "mw": 151.21, + "polararea": 83.55, + "xlogp": 0.05, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CC.CCCCC(C)OO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O2", + "mw": 148.25, + "polararea": 29.46, + "xlogp": 3.08, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "C.CCCCCCCc1c[nH][nH]1.CNOCCCOCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H37N3O3", + "mw": 319.49, + "polararea": 82.3, + "xlogp": 3.03, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C.CCCCCCCNC(O)CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H29NO", + "mw": 203.37, + "polararea": 32.26, + "xlogp": 3.3, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "C.CC.CCCO.CNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO", + "mw": 151.29, + "polararea": 32.26, + "xlogp": 1.89, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CC(C)CCC=C(CO)C(C)C.CNCCNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H34N2O", + "mw": 258.45, + "polararea": 44.29, + "xlogp": 2.42, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CC.CCCCC.N.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28N2", + "mw": 152.33, + "polararea": 70.0, + "xlogp": 4.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C=NNCCCOC1(O)CC12CO2", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H18N2O3", + "mw": 202.25, + "polararea": 66.38, + "xlogp": 0.1, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CCC(=O)CC=C(N)CC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO2", + "mw": 159.23, + "polararea": 74.59, + "xlogp": 0.78, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "CCCCCOC1C2COCCC(CCCCC)C21", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O2", + "mw": 268.44, + "polararea": 18.46, + "xlogp": 4.42, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C#CC(O)=C(O)CCCCOCCN.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 95.94, + "xlogp": 0.7, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC.CC.CCCCCCNN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30N2O", + "mw": 194.36, + "polararea": 69.55, + "xlogp": 2.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.C.C.CCC.CNC.O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H31NO2", + "mw": 173.34, + "polararea": 75.03, + "xlogp": 1.51, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C.CCC.CCCNC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28N2O", + "mw": 168.32, + "polararea": 78.53, + "xlogp": 2.01, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC.CCC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H27NO", + "mw": 153.31, + "polararea": 66.5, + "xlogp": 3.2, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C.CCC(O)CCOCCOCCOCCN.CCC1CC1=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H37NO5", + "mw": 335.49, + "polararea": 91.01, + "xlogp": 1.78, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "C.C.C=CC(=CC(=C)CCNC)CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H29N", + "mw": 211.39, + "polararea": 12.03, + "xlogp": 4.34, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 7 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C=C.C=CC(=C)N(N)C(=O)CCOCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N3O2", + "mw": 213.28, + "polararea": 81.58, + "xlogp": 0.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.C.COOCCCNCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H27NO2", + "mw": 193.33, + "polararea": 30.49, + "xlogp": 2.47, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.CCCCC(=O)N1CC1CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO", + "mw": 171.28, + "polararea": 20.08, + "xlogp": 2.43, + "heavycnt": 12, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "C.C.C.CCC.CCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H28O", + "mw": 152.32, + "polararea": 9.23, + "xlogp": 3.98, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.C.CCNNNC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H24N4O", + "mw": 156.27, + "polararea": 102.59, + "xlogp": -0.16, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCCCC1CCCCC(=O)N1OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO2", + "mw": 213.32, + "polararea": 29.54, + "xlogp": 2.9, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CC.CCC=CC1(C(=O)OC)CN1.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22N2O2", + "mw": 202.3, + "polararea": 83.24, + "xlogp": 1.66, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "C.C.C.CC.CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30", + "mw": 150.35, + "polararea": 0.0, + "xlogp": 4.99, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.CCC.N.NC(N)O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H23N3O2", + "mw": 157.26, + "polararea": 138.77, + "xlogp": -0.43, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CCCCCCCCCC=O.NOCCOCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31NO4", + "mw": 277.4, + "polararea": 81.78, + "xlogp": 2.21, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.C=NCCC.CC.CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H27N", + "mw": 161.33, + "polararea": 12.36, + "xlogp": 4.18, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.C.C=C(C)N=NN.CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23N3", + "mw": 161.29, + "polararea": 50.74, + "xlogp": 3.53, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CN1CCN(C)C2(Cc3nnn4c3C(=O)C(C)(CC4)C2)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H23N5O", + "mw": 289.38, + "polararea": 54.26, + "xlogp": 0.43, + "heavycnt": 21, + "hbonddonor": 0, + "hbondacc": 5, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_233857_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_233857_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..70cdff773569f11bee2c668735980ece8d47b31b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_233857_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,C.CCCCCCCCCC(CO)OC.O,236.4,2.95,60.96,1,10 +2,0,C.C.CC.CN.O=CCO,153.27,1.05,63.32,2,1 +3,0,C.C.C=CC=CC=CCO.CC1=NC1,197.32,3.01,32.59,1,3 +4,0,COCCON1COc2cc(ccc2OC)C(CN)O1,284.31,0.86,75.41,1,6 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,C.C=CCC1CNC(=C)C1,139.24,2.32,12.03,1,2 +8,0,C.C.C.CC=CCNCC,147.31,3.08,12.03,1,3 +9,0,,0.0,0.0,0.0,0,0 +10,0,C.C=CNCCCCN.N=N,160.27,1.69,85.75,4,5 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,C#CCNC(=O)CCC1(CCCC)CC1,207.32,2.49,29.1,1,7 +15,0,,0.0,0.0,0.0,0,0 +16,0,C.C.C=O.CC.O=CCO,152.23,1.29,54.37,1,1 +17,0,C.CC1CN1C.CCC.O,149.28,1.55,34.51,0,0 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.C.C.CCC(N)=O.CO,153.27,1.4,63.32,2,1 +21,0,C.C.C.CC(C)C.CCCN.O,183.38,3.1,57.52,1,1 +22,0,CCCNOCC.CCNCO.N=O,209.29,0.81,94.44,4,6 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,,0.0,0.0,0.0,0,0 +26,0,,0.0,0.0,0.0,0,0 +27,0,C=COCCCCCCN.CCCCC=O.N,246.39,3.2,87.32,2,10 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,C.C1CCCC2CCCCC2CC1,182.35,4.78,0.0,0,0 +31,0,CC1CCNC2(N)CCC12,140.23,0.68,38.05,2,0 +32,0,CCOCCCCCCOC(=O)C(CCO)OCCOCC,320.43,1.93,74.22,1,16 +33,0,,0.0,0.0,0.0,0,0 +34,0,,0.0,0.0,0.0,0,0 +35,0,CC.CC=O.CCCCC.CN,177.33,3.0,43.09,1,2 +36,0,C.C=C1C2CCCOCCOCC2N1C.CC,243.39,2.92,21.7,0,0 +37,0,C.C.CC12CC1CN2C=O.CC=O.CCO,233.35,1.71,57.61,1,1 +38,0,C.C.CCC.CCCN(C)CC.O,195.39,3.21,34.74,0,3 +39,0,C.C.CCC.CCCC(C)=O.N,179.35,4.23,52.07,1,2 +40,0,COC.O=CNCCCCCCCO,205.3,0.94,58.56,2,8 +41,0,CCCC1=C(O)C(C)C(C)CC1.CCCCC.CN,271.49,5.44,46.25,2,4 +42,0,CCCCN.CO.O=CO,151.21,0.05,83.55,3,2 +43,0,CC.CCCCC(C)OO,148.25,3.08,29.46,1,4 +44,0,C.CCCCCCCc1c[nH][nH]1.CNOCCCOCCO,319.49,3.03,82.3,4,13 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,C.CCCCCCCNC(O)CCC,203.37,3.3,32.26,2,9 +48,0,,0.0,0.0,0.0,0,0 +49,0,C.CC.CCCO.CNC,151.29,1.89,32.26,2,1 +50,0,CC(C)CCC=C(CO)C(C)C.CNCCNC,258.45,2.42,44.29,3,8 +51,0,C.CC.CCCCC.N.N,152.33,4.18,70.0,2,2 +52,0,C.C=NNCCCOC1(O)CC12CO2,202.25,0.1,66.38,2,6 +53,0,CCC(=O)CC=C(N)CC.O,159.23,0.78,74.59,1,4 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,CCCCCOC1C2COCCC(CCCCC)C21,268.44,4.42,18.46,0,9 +57,0,,0.0,0.0,0.0,0,0 +58,0,C#CC(O)=C(O)CCCCOCCN.CO,231.29,0.7,95.94,4,7 +59,0,CC.CC.CCCCCCNN.O,194.36,2.26,69.55,2,5 +60,0,C.C.C.CCC.CNC.O.O,173.34,1.51,75.03,1,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,C.CCC.CCCNC.N.O,168.32,2.01,78.53,2,2 +63,0,CC.CCC.CCC.N.O,153.31,3.2,66.5,1,0 +64,0,C.CCC(O)CCOCCOCCOCCN.CCC1CC1=O,335.49,1.78,91.01,2,13 +65,0,C.C.C=CC(=CC(=C)CCNC)CCC,211.39,4.34,12.03,1,7 +66,0,,0.0,0.0,0.0,0,0 +67,0,C=C.C=CC(=C)N(N)C(=O)CCOCN,213.28,0.51,81.58,2,6 +68,0,,0.0,0.0,0.0,0,0 +69,0,C.C.COOCCCNCC(C)C,193.33,2.47,30.49,1,7 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,C.CCCCC(=O)N1CC1CC,171.28,2.43,20.08,0,4 +73,0,,0.0,0.0,0.0,0,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,C.C.C.CCC.CCOC,152.32,3.98,9.23,0,1 +77,0,C.C.CCNNNC.N.O,156.27,-0.16,102.59,4,3 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,CCCCCC1CCCCC(=O)N1OC,213.32,2.9,29.54,0,5 +81,0,,0.0,0.0,0.0,0,0 +82,0,CC.CCC=CC1(C(=O)OC)CN1.N,202.3,1.66,83.24,2,3 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,C.C.C.CC.CCC(C)C,150.35,4.99,0.0,0,1 +86,0,C.CCC.N.NC(N)O.O,157.26,-0.43,138.77,4,0 +87,0,CCCCCCCCCC=O.NOCCOCCO,277.4,2.21,81.78,2,13 +88,0,,0.0,0.0,0.0,0,0 +89,0,C.C=NCCC.CC.CCC,161.33,4.18,12.36,0,2 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,C.C.C=C(C)N=NN.CCC,161.29,3.53,50.74,1,1 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,CN1CCN(C)C2(Cc3nnn4c3C(=O)C(C)(CC4)C2)C1,289.38,0.43,54.26,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234407_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234407_final.json new file mode 100644 index 0000000000000000000000000000000000000000..48e55893ab0081b6f270684c92ac26bb564695d6 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234407_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.C=C1CC=CC(C)=C(CC)C=Cc2cccc1c2[SH](=C)=O.CN.Cl", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C21H32ClNOS", + "mw": 382.01, + "polararea": 43.09, + "xlogp": 5.3, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CCC.Nc1ccccc1CNCCn1ncc2cncnc21.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H30N6O", + "mw": 346.48, + "polararea": 113.15, + "xlogp": 2.43, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.C.C.C.CCCC(C)C(=O)NC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H39NO", + "mw": 225.46, + "polararea": 29.1, + "xlogp": 4.99, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CC1=C2CCC3=C(CCCCCCC1)C14N=C(OC1CCC3)C2N4", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C21H30N2O", + "mw": 326.48, + "polararea": 33.62, + "xlogp": 4.79, + "heavycnt": 24, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234407_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234407_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..472e6d491f7e0a5d22d057ba3196d9c65e05992b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234407_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,,0.0,0.0,0.0,0,0 +8,0,,0.0,0.0,0.0,0,0 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,,0.0,0.0,0.0,0,0 +15,0,C.C=C1CC=CC(C)=C(CC)C=Cc2cccc1c2[SH](=C)=O.CN.Cl,382.01,5.3,43.09,2,2 +16,0,,0.0,0.0,0.0,0,0 +17,0,,0.0,0.0,0.0,0,0 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,,0.0,0.0,0.0,0,0 +21,0,,0.0,0.0,0.0,0,0 +22,0,,0.0,0.0,0.0,0,0 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,,0.0,0.0,0.0,0,0 +26,0,,0.0,0.0,0.0,0,0 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,,0.0,0.0,0.0,0,0 +31,0,,0.0,0.0,0.0,0,0 +32,0,C.CCC.Nc1ccccc1CNCCn1ncc2cncnc21.O,346.48,2.43,113.15,2,5 +33,0,,0.0,0.0,0.0,0,0 +34,0,,0.0,0.0,0.0,0,0 +35,0,,0.0,0.0,0.0,0,0 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,,0.0,0.0,0.0,0,0 +48,0,,0.0,0.0,0.0,0,0 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,,0.0,0.0,0.0,0,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,,0.0,0.0,0.0,0,0 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,,0.0,0.0,0.0,0,0 +64,0,,0.0,0.0,0.0,0,0 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,C.C.C.C.C.C.CCCC(C)C(=O)NC,225.46,4.99,29.1,1,3 +68,0,,0.0,0.0,0.0,0,0 +69,0,,0.0,0.0,0.0,0,0 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,,0.0,0.0,0.0,0,0 +73,0,,0.0,0.0,0.0,0,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,,0.0,0.0,0.0,0,0 +77,0,,0.0,0.0,0.0,0,0 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,,0.0,0.0,0.0,0,0 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,CC1=C2CCC3=C(CCCCCCC1)C14N=C(OC1CCC3)C2N4,326.48,4.79,33.62,1,0 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,,0.0,0.0,0.0,0,0 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,,0.0,0.0,0.0,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234442_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234442_final.json new file mode 100644 index 0000000000000000000000000000000000000000..3a46a81f557e4c17da06762f6fbea3129f83398b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234442_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "O=C(O)CCNCNCCOCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O7", + "mw": 322.36, + "polararea": 126.35, + "xlogp": -0.88, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 3.06, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "O=C(O)CCOCCOOCOCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O10", + "mw": 300.26, + "polararea": 151.98, + "xlogp": -1.54, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 12 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCOCCCN(CCN1CCC(C(=O)O)CC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O5", + "mw": 316.4, + "polararea": 90.31, + "xlogp": 0.6, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": -0.37, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "CCC.NCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO4", + "mw": 205.25, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "CN.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": -0.1, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "O=C(O)NCCCCCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O4", + "mw": 204.23, + "polararea": 98.66, + "xlogp": 1.08, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCCCOCCCC(CCOCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O6", + "mw": 346.46, + "polararea": 93.06, + "xlogp": 3.73, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 18 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "O=C(O)CC(=O)O.O=C1CCCCCCCCCN1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 103.7, + "xlogp": 1.78, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.C.CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CC(C(=O)O)C(=O)O.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "C.C.CCCCCCCCC(=O)O.CCOCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H44O5", + "mw": 364.57, + "polararea": 83.83, + "xlogp": 6.15, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 15 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "CC(=O)O.CC(CC=O)C(=O)O.CCCC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.19, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "NCC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.45, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.84, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCOOC.O=C(O)C(CO)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O7", + "mw": 210.18, + "polararea": 113.29, + "xlogp": -0.65, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "CCOC.NCCOCCOO.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO8", + "mw": 285.29, + "polararea": 148.54, + "xlogp": -0.35, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 8 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CCCCC1(C=O)CCN1CC.COCCOCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO7", + "mw": 363.45, + "polararea": 113.37, + "xlogp": 1.66, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CCCNCNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16N2O5", + "mw": 196.2, + "polararea": 130.16, + "xlogp": -0.91, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CC(=O)O.CC=C(CN)C(C(=O)O)=C(N)COCCOOC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O7", + "mw": 320.34, + "polararea": 154.33, + "xlogp": -0.13, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C1COO1.CC(=O)O.CC=O.CCN.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO7", + "mw": 255.27, + "polararea": 136.15, + "xlogp": -0.09, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "CCO.O=C(O)CCCCOCCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26O8", + "mw": 310.34, + "polararea": 122.52, + "xlogp": 0.37, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "CC(=O)O.CCOCCC(=O)O.CCOCCOCCNC(=O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO9", + "mw": 369.41, + "polararea": 151.62, + "xlogp": -0.26, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.CCC=O.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.21, + "polararea": 103.7, + "xlogp": 0.82, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CC.CCOCCOCCOCC(OCCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O8", + "mw": 324.37, + "polararea": 111.52, + "xlogp": 1.03, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CCCCC.CCOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O5", + "mw": 208.25, + "polararea": 83.83, + "xlogp": 2.6, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C=Cc1ccc(OCC)cc1.O=C(O)CCCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O7", + "mw": 354.4, + "polararea": 102.29, + "xlogp": 2.7, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CC.CCC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "O=C(O)COCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO7", + "mw": 251.23, + "polararea": 114.32, + "xlogp": -0.61, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "O=CCC(=O)NCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CC.CNC(C)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.22, + "polararea": 103.7, + "xlogp": 0.18, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "C.CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "O=C(O)NCCNOCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10N2O6", + "mw": 206.15, + "polararea": 124.96, + "xlogp": -1.57, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CCC(=O)O.CCOCCOCCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O7", + "mw": 280.32, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "O=C(O)CO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8O6", + "mw": 152.1, + "polararea": 115.06, + "xlogp": -1.87, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C=C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CCCCC.O=C(O)CCCCCN1CCC(C(=O)O)CC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO4", + "mw": 315.45, + "polararea": 77.84, + "xlogp": 3.62, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O.CCNCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO5", + "mw": 223.27, + "polararea": 106.86, + "xlogp": 0.51, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "CC(CC(=O)O)C(=O)O.CNC(C)=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 103.7, + "xlogp": -0.07, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCC(=O)O.CCCOCNOCCNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22N2O6", + "mw": 266.29, + "polararea": 117.12, + "xlogp": 0.64, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CC(=O)NCCCCC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 103.7, + "xlogp": 1.64, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CC=O.O=C(O)CCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 100.9, + "xlogp": 0.16, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "CCCCCC(=O)O.O=CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "C.O=C(O)CCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "CCOCCOCCOCCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO7", + "mw": 281.3, + "polararea": 128.31, + "xlogp": -0.44, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "CCOCCOCCOCCOCCN.N.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H32N2O9", + "mw": 372.42, + "polararea": 189.61, + "xlogp": -0.45, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 9, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CCO.NCCCCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22N2O5", + "mw": 238.28, + "polararea": 132.88, + "xlogp": 0.08, + "heavycnt": 16, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CCNC1CC1O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO5", + "mw": 193.2, + "polararea": 106.86, + "xlogp": -0.87, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "CCCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14N2O4", + "mw": 166.18, + "polararea": 126.64, + "xlogp": -0.32, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCOCCOC.O=C(O)CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O6", + "mw": 264.32, + "polararea": 93.06, + "xlogp": 1.78, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C.NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 94.83, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CCC(=O)O.CCCOCCOCCOCCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O8", + "mw": 338.4, + "polararea": 111.52, + "xlogp": 1.42, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.67, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CC.CC(=O)O.NCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20N2O6", + "mw": 240.26, + "polararea": 163.94, + "xlogp": -0.48, + "heavycnt": 16, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O.N.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O6", + "mw": 230.26, + "polararea": 181.9, + "xlogp": 1.23, + "heavycnt": 15, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNCN(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 89.87, + "xlogp": -0.98, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CCCCc1ccn(C)n1.CCOC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.35, + "polararea": 101.65, + "xlogp": 1.71, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "CCCCC(=O)O.CCCCCNC(C)=O.COCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H35NO7", + "mw": 365.47, + "polararea": 122.16, + "xlogp": 2.31, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(C)OCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CN1CCC(C(=O)O)CC1.O=C(O)CCCCCOC1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 99.1, + "xlogp": 1.81, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCC(=O)O.CCOCCOC.CCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O8", + "mw": 326.39, + "polararea": 111.52, + "xlogp": 1.27, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "CCOCCOC.NC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 119.08, + "xlogp": -0.85, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "C.CC(N)(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16O5", + "mw": 156.18, + "polararea": 106.1, + "xlogp": 0.24, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "CCC(=O)N=CCOCC(=O)O.CCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO8", + "mw": 309.32, + "polararea": 153.72, + "xlogp": -0.45, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "CNC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": -0.62, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.COCCOC(=O)O.O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O8", + "mw": 228.2, + "polararea": 141.63, + "xlogp": -0.59, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CC(=O)O.CCOCCNC(=O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 112.93, + "xlogp": -0.3, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CNC(C)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO6", + "mw": 211.21, + "polararea": 112.93, + "xlogp": -0.58, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "COCCOCCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.59, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "O=C(O)NCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O5", + "mw": 192.17, + "polararea": 107.89, + "xlogp": -0.46, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.O=C(O)CNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": -0.62, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CCC(=O)NCCCC(=O)O.O=C(O)COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 133.16, + "xlogp": -0.54, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO6", + "mw": 193.15, + "polararea": 137.92, + "xlogp": -1.6, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.CCC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "C.CCC.O=C(O)c1cc2c3cc1C(C(=O)O)N23", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H17NO4", + "mw": 251.28, + "polararea": 77.61, + "xlogp": 3.03, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C=CCCC(=O)O.CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO5", + "mw": 203.19, + "polararea": 103.7, + "xlogp": -0.15, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "CCOCCC(=O)O.O=C(O)OCCOCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O9", + "mw": 284.26, + "polararea": 131.75, + "xlogp": 0.68, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C.CC.CCOCC(C)O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H26O6", + "mw": 254.32, + "polararea": 104.06, + "xlogp": 1.61, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "C.C.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(CC)NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO4", + "mw": 221.3, + "polararea": 86.63, + "xlogp": 1.58, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CC.CCC=O.O=CC(CCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 108.74, + "xlogp": 2.93, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234442_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234442_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..a0b142a1a4f96efe28f2bfeddbd877637cb30e25 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234442_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,O=C(O)CCNCNCCOCCOCCOCCC(=O)O,322.36,-0.88,126.35,4,17 +1,1,O=C(O)CCCCCCCCCCC(=O)O,230.3,3.06,74.6,2,11 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,O=C(O)CCOCCOOCOCCO.O=C(O)CO,300.26,-1.54,151.98,4,12 +5,1,CCOCCCN(CCN1CCC(C(=O)O)CC1)CC(=O)O,316.4,0.6,90.31,2,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.CNCC(=O)O.O=CO,151.16,-0.37,86.63,3,2 +9,0,CCC.NCCCC(C(=O)O)C(=O)O,205.25,0.93,100.62,3,5 +10,0,CN.O=C(O)CCCC(=O)O,163.17,-0.1,100.62,3,4 +11,0,O=C(O)NCCCCCCNC(=O)O,204.23,1.08,98.66,4,7 +12,1,CCCCOCCCC(CCOCCCCCCC(=O)O)C(=O)O,346.46,3.73,93.06,2,18 +13,0,O=C(O)CC(=O)O.O=C1CCCCCCCCCN1,273.33,1.78,103.7,3,2 +14,0,,0.0,0.0,0.0,0,0 +15,0,C.C.CC(=O)O.CC(=O)O,152.19,1.45,74.6,2,0 +16,0,CC=O.O=C(O)CC(=O)O,148.11,-0.25,91.67,2,2 +17,0,CC(C(=O)O)C(=O)O.CN,149.15,-0.63,100.62,3,2 +18,0,C.C.CCCCCCCCC(=O)O.CCOCCCCCCC(=O)O,364.57,6.15,83.83,2,15 +19,0,CC(=O)O.CC(CC=O)C(=O)O.CCCC,234.29,2.19,91.67,2,4 +20,0,NCC=O.O=CO.O=CO,151.12,-1.45,117.69,3,1 +21,0,C.CC(=O)O.CCC(C)C(=O)O,178.23,1.84,74.6,2,2 +22,0,CCOOC.O=C(O)C(CO)C(=O)O,210.18,-0.65,113.29,3,5 +23,0,CCOC.NCCOCCOO.O=C(O)CC(=O)O,285.29,-0.35,148.54,4,8 +24,0,CCCCC1(C=O)CCN1CC.COCCOCCC(=O)O.O=CO,363.45,1.66,113.37,2,11 +25,0,CCCNCNC(=O)O.O.O=CO,196.2,-0.91,130.16,4,4 +26,0,CC(=O)O.CC=C(CN)C(C(=O)O)=C(N)COCCOOC,320.34,-0.13,154.33,4,9 +27,0,C1COO1.CC(=O)O.CC=O.CCN.O=CO,255.27,-0.09,136.15,3,0 +28,0,CCO.O=C(O)CCCCOCCOCCOCC(=O)O,310.34,0.37,122.52,3,13 +29,0,CC(=O)O.CCOCCC(=O)O.CCOCCOCCNC(=O)CO,369.41,-0.26,151.62,4,12 +30,0,C.CCC=O.CNC(=O)O.O=CO,195.21,0.82,103.7,3,1 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,0,CC.CCOCCOCCOCC(OCCC(=O)O)C(=O)O,324.37,1.03,111.52,2,14 +33,0,CCCCC.CCOC(=O)O.O=CO,208.25,2.6,83.83,2,3 +34,0,C=Cc1ccc(OCC)cc1.O=C(O)CCCOCCOCC(=O)O,354.4,2.7,102.29,2,12 +35,0,CC.CCC.O=C(O)CC(=O)O,178.23,1.99,74.6,2,2 +36,0,O=C(O)COCCOCCOCCNC(=O)O,251.23,-0.61,114.32,3,11 +37,1,O=CCC(=O)NCCCC(C(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +38,0,CC.CNC(C)=O.O=CO.O=CO,195.22,0.18,103.7,3,0 +39,0,C.CCC(=O)O.CCCC(=O)O,178.23,1.99,74.6,2,3 +40,0,O=C(O)NCCNOCC(=O)C(=O)O,206.15,-1.57,124.96,4,7 +41,0,CCC(=O)O.CCOCCOCCOCCC(=O)O,280.32,1.01,102.29,2,11 +42,0,O=C(O)CO.O=C(O)CO,152.1,-1.87,115.06,4,2 +43,0,C=C.CC.O=CO.O=CO,150.17,1.23,74.6,2,0 +44,0,CCCCC.O=C(O)CCCCCN1CCC(C(=O)O)CC1,315.45,3.62,77.84,2,9 +45,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +46,0,CCC(=O)O.CCC(=O)O.CCNCO,223.27,0.51,106.86,4,4 +47,0,CC(CC(=O)O)C(=O)O.CNC(C)=O,205.21,-0.07,103.7,3,3 +48,0,CCC(=O)O.CCCOCNOCCNC(=O)O,266.29,0.64,117.12,4,9 +49,0,CC(=O)O.CC(=O)O.CN,151.16,-0.24,100.62,3,0 +50,0,CC(=O)NCCCCC(=O)O.CCCCC(=O)O,261.32,1.64,103.7,3,8 +51,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +52,0,CC=O.O=C(O)CCCOCC(=O)O,206.19,0.16,100.9,2,6 +53,0,CC(=O)O.CCCCC(=O)O,162.18,1.35,74.6,2,3 +54,0,CCCCCC(=O)O.O=CCCC(=O)O,218.25,1.7,91.67,2,7 +55,0,C.O=C(O)CCOCC(=O)O,164.16,0.2,83.83,2,5 +56,0,CCOCCOCCOCCN.O=C(O)CC(=O)O,281.3,-0.44,128.31,3,11 +57,0,CCOCCOCCOCCOCCN.N.O=CCC(=O)O.O=CO,372.42,-0.45,189.61,4,14 +58,0,CCO.NCCCCCNC(=O)O.O=CO,238.28,0.08,132.88,5,5 +59,0,CCNC1CC1O.O=CO.O=CO,193.2,-0.87,106.86,4,2 +60,0,CCCN.NC(=O)O.O=CO,166.18,-0.32,126.64,4,1 +61,0,CCOCCOC.O=C(O)CCCCCC(=O)O,264.32,1.78,93.06,2,10 +62,0,C.NCC(CC(=O)O)C(=O)O,163.17,-0.24,100.62,3,4 +63,0,C.CCO.O=CO.O=CO,154.16,0.04,94.83,3,0 +64,0,CCC(=O)O.CCCOCCOCCOCCOCCC(=O)O,338.4,1.42,111.52,2,15 +65,1,O=C(O)CCCCCCCCCC(=O)O,216.28,2.67,74.6,2,10 +66,0,CC.CC(=O)O.NCN.O=C(O)CC(=O)O,240.26,-0.48,163.94,5,2 +67,0,C.CC(=O)O.CCC(=O)O.N.N.O=CO,230.26,1.23,181.9,5,1 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNCN(CC(=O)O)C(C)C(=O)O,190.2,-0.98,89.87,3,6 +70,0,CCCCc1ccn(C)n1.CCOC(CC(=O)O)C(=O)O,300.35,1.71,101.65,2,8 +71,0,CCCCC(=O)O.CCCCCNC(C)=O.COCCOCC(=O)O,365.47,2.31,122.16,3,12 +72,1,CC(C)OCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,5 +73,0,CN1CCC(C(=O)O)CC1.O=C(O)CCCCCOC1CCNCC1,358.48,1.81,99.1,3,8 +74,0,CCC(=O)O.CCOCCOC.CCOCCOCC(=O)O,326.39,1.27,111.52,2,11 +75,0,CCOCCOC.NC(C(=O)O)C(=O)O,223.22,-0.85,119.08,3,6 +76,0,C.CC(N)(C(=O)O)C(=O)O,149.15,-0.49,100.62,3,2 +77,0,C.CC.O.O=CO.O=CO,156.18,0.24,106.1,2,0 +78,0,CCC(=O)N=CCOCC(=O)O.CCCO.O=C(O)CO,309.32,-0.45,153.72,4,7 +79,0,CNC.O=C(O)CC(=O)O,149.15,-0.62,86.63,3,2 +80,0,C.COCCOC(=O)O.O.O=CC(=O)O,228.2,-0.59,141.63,2,4 +81,0,CC(=O)O.CCOCCNC(=O)CC(=O)O,235.24,-0.3,112.93,3,6 +82,0,CNC(C)=O.COC.O=CO.O=CO,211.21,-0.58,112.93,3,0 +83,1,COCCOCCNCCC(C(=O)O)C(=O)O,249.26,-0.59,105.09,3,11 +84,0,O=C(O)NCCOCCNC(=O)O,192.17,-0.46,107.89,4,6 +85,0,CC(=O)O.CCCC(=O)O,148.16,0.96,74.6,2,2 +86,0,C.O=C(O)CNCC(=O)O,149.15,-0.62,86.63,3,4 +87,0,CCC(=O)NCCCC(=O)O.O=C(O)COCCO,279.29,-0.54,133.16,4,9 +88,0,NC(=O)CCC(=O)O.O=C(O)CO,193.15,-1.6,137.92,4,4 +89,0,C.CCC.O=C(O)CC(=O)O,164.2,1.6,74.6,2,2 +90,0,C.CCC.O=C(O)c1cc2c3cc1C(C(=O)O)N23,251.28,3.03,77.61,2,2 +91,0,C=CCCC(=O)O.CNC(=O)C(=O)O,203.19,-0.15,103.7,3,3 +92,0,CCOCCC(=O)O.O=C(O)OCCOCCOO,284.26,0.68,131.75,3,10 +93,0,,0.0,0.0,0.0,0,0 +94,0,C.CC.CCOCC(C)O.O=C(O)CC(=O)O,254.32,1.61,104.06,3,5 +95,0,,0.0,0.0,0.0,0,0 +96,1,CC(OCCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +97,0,C.C.O=C(O)CCC(=O)O,150.17,1.21,74.6,2,3 +98,0,C.CC(=O)O.CCC(CC)NCC(=O)O,221.3,1.58,86.63,3,5 +99,0,CC.CCC=O.O=CC(CCCCCCC(=O)O)C(=O)O,304.38,2.93,108.74,2,10 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234528_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234528_final.json new file mode 100644 index 0000000000000000000000000000000000000000..1c98eaa8df858ac8e1470f0f06c3ebd0fa675844 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234528_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "CCOCC1OCC12OCC2N1CCN(O)C(C)(CCN)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H29N3O4", + "mw": 315.41, + "polararea": 80.42, + "xlogp": -0.33, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "C.COC(CCOCCO)C1OCC1OC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O5", + "mw": 236.31, + "polararea": 57.15, + "xlogp": 0.45, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CCCC(=O)N(O)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO2", + "mw": 147.22, + "polararea": 40.54, + "xlogp": 1.66, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "C.CC=NC1NC(=O)C1C=CC=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C10H16N2O2", + "mw": 196.25, + "polararea": 61.69, + "xlogp": 1.41, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "NCC1OCOCCOCONCOCCOC2=CC21", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C12H22N2O6", + "mw": 290.32, + "polararea": 93.43, + "xlogp": -0.68, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 1 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.C=C1CC(CC)CN1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N", + "mw": 141.26, + "polararea": 3.24, + "xlogp": 2.5, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.C1CCNCCNC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22N2", + "mw": 146.28, + "polararea": 24.06, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "CC1CC2C(C)C12CN(C)N=[N+](C)[O-]", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C10H19N3O", + "mw": 197.28, + "polararea": 41.67, + "xlogp": 1.72, + "heavycnt": 14, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "C.C=CC(CN)CC(N)C=N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C8H19N3", + "mw": 157.26, + "polararea": 75.89, + "xlogp": 0.75, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C=C1C(CCCCCCC)c2ccc(cc2)CN1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H27N", + "mw": 257.42, + "polararea": 3.24, + "xlogp": 5.09, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 6 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "OCC1CCCNCCC12C=CC=CC2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO", + "mw": 207.32, + "polararea": 32.26, + "xlogp": 1.87, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.C.C.CC=O.O=CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O3", + "mw": 152.23, + "polararea": 54.37, + "xlogp": 1.29, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CC(C)CC1C(O)N1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO", + "mw": 145.25, + "polararea": 23.24, + "xlogp": 1.3, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.C=CCC(C)CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24O", + "mw": 148.29, + "polararea": 20.23, + "xlogp": 3.1, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.C.CCCCCCCCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H29NO", + "mw": 179.35, + "polararea": 57.52, + "xlogp": 2.75, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCC(=N)CONC=C(C)CO.N=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17N3O3", + "mw": 203.24, + "polararea": 106.26, + "xlogp": 1.17, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.C.CN(C)C1C[N+]1([O-])C=O.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C8H22N2O3", + "mw": 194.27, + "polararea": 63.6, + "xlogp": 0.24, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CCC12CCN(C=COCCC(C)C1)CC2.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H28N2O", + "mw": 240.39, + "polararea": 47.47, + "xlogp": 3.56, + "heavycnt": 17, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.C=CN1CC(C2CC2CC)C1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N", + "mw": 181.32, + "polararea": 3.24, + "xlogp": 3.13, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCNC1CCC1CCN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18N2", + "mw": 142.25, + "polararea": 38.05, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "N.N=C(CNCC(O)ON)NCC=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17N5O3", + "mw": 207.23, + "polararea": 155.46, + "xlogp": -2.29, + "heavycnt": 14, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CCCC(CCOC)OC.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO2", + "mw": 177.29, + "polararea": 44.48, + "xlogp": 1.41, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "C.CCCC1C(C)C2=C(OCNC=O)C(=O)N21", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O3", + "mw": 240.3, + "polararea": 58.64, + "xlogp": 1.21, + "heavycnt": 17, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "C.C.CNCC(C)OCCCCN1CNC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H31N3O", + "mw": 233.4, + "polararea": 36.53, + "xlogp": 1.48, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.C.CCC[N+]([O-])(CCO)OCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25NO3", + "mw": 195.3, + "polararea": 52.52, + "xlogp": 1.93, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "C.CCC(CCCCN)C(C)=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO", + "mw": 173.3, + "polararea": 43.09, + "xlogp": 2.37, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CCC(CN(C)C1CCCCC1)=S(=O)(CC)C(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H33NOS", + "mw": 287.51, + "polararea": 20.31, + "xlogp": 3.55, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CCCC.COC.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18O3", + "mw": 150.22, + "polararea": 46.53, + "xlogp": 1.77, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCCCC(C)(CC)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O", + "mw": 144.26, + "polararea": 9.23, + "xlogp": 2.99, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 5 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "C.CN(C)C(CCCN1CCOCC1)C1CCCCCN1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H39N3O", + "mw": 313.53, + "polararea": 18.95, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C.COC(O)C(C)CCC=CC(N)=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO3", + "mw": 203.28, + "polararea": 72.55, + "xlogp": 1.05, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "C.CCCCN(C)CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23N", + "mw": 145.29, + "polararea": 3.24, + "xlogp": 2.76, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C=C(C)N(C)CC(CC)C(=CCCCCC)CO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO", + "mw": 253.43, + "polararea": 23.47, + "xlogp": 3.98, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CC.CC.CCN.N.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H29N3", + "mw": 155.33, + "polararea": 96.02, + "xlogp": 2.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C=NOCC1(OCC)CC1OCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H20N2O3", + "mw": 204.27, + "polararea": 66.07, + "xlogp": 0.74, + "heavycnt": 14, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CC.CC(C)C=O.CC=O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O3", + "mw": 164.25, + "polararea": 65.64, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CCOC(CC)CCC1=C(OC)CO1.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O4", + "mw": 232.32, + "polararea": 47.92, + "xlogp": 2.08, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CCN(N)CC(COC)CC(C)=O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20N2O2", + "mw": 188.27, + "polararea": 55.56, + "xlogp": 0.42, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCNC(COC)OC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H21NO3", + "mw": 167.25, + "polararea": 61.99, + "xlogp": 0.03, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C.CCC(CC)C(C)C(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H26", + "mw": 158.33, + "polararea": 0.0, + "xlogp": 4.35, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC(C)C.CCOC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO2", + "mw": 153.27, + "polararea": 75.73, + "xlogp": 1.65, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CC1CC(N)C(C(C)C2CC2)N(C)CCN(C)CCCC(=O)N1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H36N4O", + "mw": 324.51, + "polararea": 61.6, + "xlogp": 1.28, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "C.C.C=CCC1CCN(CC)CCC1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31N", + "mw": 213.41, + "polararea": 3.24, + "xlogp": 4.2, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C=C.N=c1ccn(CCCOCCO)[nH]1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N3O2", + "mw": 213.28, + "polararea": 74.03, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "C.COCCC(OCC1C#CCO1)c1nccn1CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H22N2O4", + "mw": 282.34, + "polararea": 65.74, + "xlogp": 0.97, + "heavycnt": 20, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.C.CCC(OOC)N1CC1CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N2O2", + "mw": 192.3, + "polararea": 47.49, + "xlogp": 1.22, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.CCCC(O)CN1CC1CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO", + "mw": 173.3, + "polararea": 23.24, + "xlogp": 1.88, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "C.C.C.C.CCNC(C)=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO", + "mw": 151.29, + "polararea": 29.1, + "xlogp": 2.69, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.C=CC(=O)NNCC.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17N3O", + "mw": 147.22, + "polararea": 76.13, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCCCCC(C)N(COCC)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO2", + "mw": 217.35, + "polararea": 21.7, + "xlogp": 3.2, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CCN(CC)C1C=CC(C)(OC)CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO", + "mw": 197.32, + "polararea": 12.47, + "xlogp": 2.45, + "heavycnt": 14, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=CC1CCCN(CC(C)O)C1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO", + "mw": 185.31, + "polararea": 23.47, + "xlogp": 1.9, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "C.C.C.CC.CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30", + "mw": 150.35, + "polararea": 0.0, + "xlogp": 4.99, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CCCC(C)(C)C(N)O.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20N2O", + "mw": 148.25, + "polararea": 81.25, + "xlogp": 1.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CCCCCCCCCC(N)Nc1ccc(O)cc1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O", + "mw": 264.41, + "polararea": 58.28, + "xlogp": 4.23, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.C=C(CC)NCCC.C=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO", + "mw": 159.27, + "polararea": 29.1, + "xlogp": 2.36, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C=C(C)C(C)(CCC)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O", + "mw": 142.24, + "polararea": 9.23, + "xlogp": 2.77, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C=C(C)CC(C)C(CC)=NN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2", + "mw": 154.26, + "polararea": 38.38, + "xlogp": 2.31, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CCOCC1CNC(C(C)c2ccccc2)C1(CC)CC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H31NO", + "mw": 289.46, + "polararea": 21.26, + "xlogp": 4.22, + "heavycnt": 21, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 7 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234528_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234528_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..71232ea3cc7b851e3ef3e93fc54333f17fb6546a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_234528_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,CCOCC1OCC12OCC2N1CCN(O)C(C)(CCN)C1,315.41,-0.33,80.42,2,6 +1,0,C.COC(CCOCCO)C1OCC1OC,236.31,0.45,57.15,1,8 +2,0,C.CCCC(=O)N(O)CC,147.22,1.66,40.54,1,3 +3,0,C.CC=NC1NC(=O)C1C=CC=CO,196.25,1.41,61.69,2,3 +4,0,NCC1OCOCCOCONCOCCOC2=CC21,290.32,-0.68,93.43,2,1 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,C.C=C1CC(CC)CN1C,141.26,2.5,3.24,0,1 +8,0,C.C.C1CCNCCNC1,146.28,1.23,24.06,2,0 +9,0,CC1CC2C(C)C12CN(C)N=[N+](C)[O-],197.28,1.72,41.67,0,3 +10,0,C.C=CC(CN)CC(N)C=N,157.26,0.75,75.89,3,5 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,C=C1C(CCCCCCC)c2ccc(cc2)CN1C,257.42,5.09,3.24,0,6 +14,0,OCC1CCCNCCC12C=CC=CC2,207.32,1.87,32.26,2,1 +15,0,,0.0,0.0,0.0,0,0 +16,0,C.C.C.CC=O.O=CCO,152.23,1.29,54.37,1,1 +17,0,C.CC(C)CC1C(O)N1C,145.25,1.3,23.24,1,2 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.C.C.C=CCC(C)CO,148.29,3.1,20.23,1,3 +21,0,C.C.CCCCCCCCN.O,179.35,2.75,57.52,1,6 +22,0,CCC(=N)CONC=C(C)CO.N=O,203.24,1.17,106.26,4,6 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,C.C.CN(C)C1C[N+]1([O-])C=O.CO,194.27,0.24,63.6,1,2 +26,0,,0.0,0.0,0.0,0,0 +27,0,CCC12CCN(C=COCCC(C)C1)CC2.N,240.39,3.56,47.47,1,1 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,C.C=CN1CC(C2CC2CC)C1C,181.32,3.13,3.24,0,3 +31,0,CCNC1CCC1CCN,142.25,0.72,38.05,2,4 +32,0,,0.0,0.0,0.0,0,0 +33,0,N.N=C(CNCC(O)ON)NCC=O,207.23,-2.29,155.46,6,7 +34,0,,0.0,0.0,0.0,0,0 +35,0,CCCC(CCOC)OC.CN,177.29,1.41,44.48,1,6 +36,0,C.CCCC1C(C)C2=C(OCNC=O)C(=O)N21,240.3,1.21,58.64,1,6 +37,0,C.C.CNCC(C)OCCCCN1CNC1,233.4,1.48,36.53,2,8 +38,0,C.C.CCC[N+]([O-])(CCO)OCC,195.3,1.93,52.52,1,6 +39,0,C.CCC(CCCCN)C(C)=O,173.3,2.37,43.09,1,6 +40,0,,0.0,0.0,0.0,0,0 +41,0,CCC(CN(C)C1CCCCC1)=S(=O)(CC)C(C)C,287.51,3.55,20.31,0,6 +42,0,CCCC.COC.O=CO,150.22,1.77,46.53,1,1 +43,0,CCCCC(C)(CC)OC,144.26,2.99,9.23,0,5 +44,0,C.CN(C)C(CCCN1CCOCC1)C1CCCCCN1C,313.53,2.54,18.95,0,6 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,C.COC(O)C(C)CCC=CC(N)=O,203.28,1.05,72.55,2,6 +48,0,,0.0,0.0,0.0,0,0 +49,0,C.CCCCN(C)CCC,145.29,2.76,3.24,0,5 +50,0,C=C(C)N(C)CC(CC)C(=CCCCCC)CO,253.43,3.98,23.47,1,10 +51,0,C.CC.CC.CCN.N.N,155.33,2.98,96.02,3,0 +52,0,C.C=NOCC1(OCC)CC1OCN,204.27,0.74,66.07,1,7 +53,0,CC.CC(C)C=O.CC=O.O,164.25,1.25,65.64,0,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,CCOC(CC)CCC1=C(OC)CO1.CO,232.32,2.08,47.92,1,7 +59,0,CCN(N)CC(COC)CC(C)=O,188.27,0.42,55.56,1,7 +60,0,C.CCNC(COC)OC.O,167.25,0.03,61.99,1,5 +61,0,,0.0,0.0,0.0,0,0 +62,0,C.CCC(CC)C(C)C(C)C,158.33,4.35,0.0,0,4 +63,0,CC(C)C.CCOC.N.O,153.27,1.65,75.73,1,1 +64,0,CC1CC(N)C(C(C)C2CC2)N(C)CCN(C)CCCC(=O)N1,324.51,1.28,61.6,2,2 +65,0,C.C.C=CCC1CCN(CC)CCC1C,213.41,4.2,3.24,0,3 +66,0,,0.0,0.0,0.0,0,0 +67,0,C=C.N=c1ccn(CCCOCCO)[nH]1,213.28,0.5,74.03,3,6 +68,0,C.COCCC(OCC1C#CCO1)c1nccn1CO,282.34,0.97,65.74,1,8 +69,0,C.C.CCC(OOC)N1CC1CN,192.3,1.22,47.49,1,5 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,C.CCCC(O)CN1CC1CC,173.3,1.88,23.24,1,5 +73,0,,0.0,0.0,0.0,0,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,C.C.C.C.CCNC(C)=O,151.29,2.69,29.1,1,1 +77,0,C.C=CC(=O)NNCC.N,147.22,0.61,76.13,3,3 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,CCCCCCC(C)N(COCC)OC,217.35,3.2,21.7,0,10 +81,0,,0.0,0.0,0.0,0,0 +82,0,CCN(CC)C1C=CC(C)(OC)CC1,197.32,2.45,12.47,0,4 +83,0,,0.0,0.0,0.0,0,0 +84,0,C.C=CC1CCCN(CC(C)O)C1,185.31,1.9,23.47,1,3 +85,0,C.C.C.CC.CCC(C)C,150.35,4.99,0.0,0,1 +86,0,CCCC(C)(C)C(N)O.N,148.25,1.25,81.25,3,3 +87,0,CCCCCCCCCC(N)Nc1ccc(O)cc1,264.41,4.23,58.28,3,10 +88,0,,0.0,0.0,0.0,0,0 +89,0,C.C=C(CC)NCCC.C=O,159.27,2.36,29.1,1,4 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,C=C(C)C(C)(CCC)OC,142.24,2.77,9.23,0,4 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,C=C(C)CC(C)C(CC)=NN,154.26,2.31,38.38,1,4 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,CCOCC1CNC(C(C)c2ccccc2)C1(CC)CC,289.46,4.22,21.26,1,7 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235113_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235113_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7f296d4968b92e55a45a799d632828eaf7a3627c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235113_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CCC(CC)CCCC(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O", + "mw": 158.28, + "polararea": 20.23, + "xlogp": 2.97, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 6 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.CC(N)C(C)C(C)CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 46.25, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCNCC(O)=COO.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 81.95, + "xlogp": 0.09, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.C=O.COCCCCNC(C)=O.NCCC1CCN1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H33N3O3", + "mw": 291.44, + "polararea": 93.45, + "xlogp": 0.7, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.C.CCCNC.CCCNCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H38N2O", + "mw": 226.45, + "polararea": 44.29, + "xlogp": 3.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.C.C=C=O.C=CCOO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O3", + "mw": 148.2, + "polararea": 46.53, + "xlogp": 1.94, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.CCCC.CCCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO", + "mw": 151.29, + "polararea": 57.52, + "xlogp": 1.97, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "C.CCCOC(C)=COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O2", + "mw": 146.23, + "polararea": 18.46, + "xlogp": 2.56, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C.C=CC.CCCCC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24O", + "mw": 148.29, + "polararea": 31.5, + "xlogp": 3.2, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 2 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.C.C.C.C.C.C=C(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H32", + "mw": 152.37, + "polararea": 0.0, + "xlogp": 5.4, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "C.C.C#CCOC.C=C1C=COCC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O2", + "mw": 198.31, + "polararea": 18.46, + "xlogp": 3.01, + "heavycnt": 14, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC1CCC1C.CCNN=NN(C)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H26N4", + "mw": 214.36, + "polararea": 39.99, + "xlogp": 2.88, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.C.C.C=C.CC.COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H28O", + "mw": 152.32, + "polararea": 9.23, + "xlogp": 4.0, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C.C#CN.C=CNC.OCCC=NOCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23N3O3", + "mw": 233.31, + "polararea": 100.1, + "xlogp": -0.16, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCCC.CCOCCOCCOCCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H34O4", + "mw": 266.42, + "polararea": 36.92, + "xlogp": 3.15, + "heavycnt": 18, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.C.C.CCCO.O.O=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H22O4", + "mw": 158.24, + "polararea": 85.87, + "xlogp": 1.54, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C.C.C.CC.CC.CNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H31N", + "mw": 153.35, + "polararea": 12.03, + "xlogp": 3.8, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CCC.CCC(C)CO.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO", + "mw": 149.28, + "polararea": 55.23, + "xlogp": 2.6, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.C.C1CCC2(C1)CO2.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 47.53, + "xlogp": 2.76, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C#C.CC(C)O.CNCC(C)n1ccnn1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H26N4O", + "mw": 242.37, + "polararea": 62.97, + "xlogp": 1.33, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C=C(C=C(OC)C(=C)OO)NC.CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO3", + "mw": 201.27, + "polararea": 50.72, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.CC.CCCC.NCOCCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H31NO2", + "mw": 209.37, + "polararea": 55.48, + "xlogp": 2.77, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CCC(N)=O.CCCO.CO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H21NO4", + "mw": 183.25, + "polararea": 115.05, + "xlogp": -0.95, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CCC=O.CCCCCC1CC1(C)CC(=O)NCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO2", + "mw": 269.43, + "polararea": 46.17, + "xlogp": 3.71, + "heavycnt": 19, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "C.CCCCOCCOC.COCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H28O4", + "mw": 224.34, + "polararea": 47.92, + "xlogp": 1.71, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.CCC.CCC1OCCOC(C)OC1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30O3", + "mw": 234.38, + "polararea": 27.69, + "xlogp": 3.62, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.C.CC1(C)CC1O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O2", + "mw": 152.28, + "polararea": 51.73, + "xlogp": 1.86, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.CC=CCCCOC.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22O2", + "mw": 162.27, + "polararea": 29.46, + "xlogp": 2.23, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.C.C=NC.CCCCO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO2", + "mw": 167.29, + "polararea": 64.09, + "xlogp": 1.54, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCN.CNCCC(C)OC.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25N3O", + "mw": 179.31, + "polararea": 82.28, + "xlogp": 0.76, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C=NCC(OC)C(C)CCNC.CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H30N2O", + "mw": 218.38, + "polararea": 33.62, + "xlogp": 2.61, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "C.CC1CN(C=O)CCN1C.CCOCC.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H32N2O3", + "mw": 264.41, + "polararea": 53.01, + "xlogp": 1.07, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.CC.CCCON(C)C.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H26N2O", + "mw": 166.31, + "polararea": 47.47, + "xlogp": 2.71, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "C.CC.CCC1(C)CN2CN3CC21CC3=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H26N2O", + "mw": 226.36, + "polararea": 23.55, + "xlogp": 2.32, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCCNCC.CCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2", + "mw": 148.29, + "polararea": 38.05, + "xlogp": 1.61, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.CCCCC(CC=O)NN=O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20N2O3", + "mw": 192.26, + "polararea": 90.03, + "xlogp": 1.22, + "heavycnt": 13, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCCC1CC1CN1CC2=C(CCCCNC(O)C1)CC2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O", + "mw": 292.47, + "polararea": 35.5, + "xlogp": 2.91, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCCC.CCCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24O", + "mw": 148.29, + "polararea": 9.23, + "xlogp": 3.49, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CCC(=O)N(C)C(C)C(O)CO.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22N2O3", + "mw": 206.29, + "polararea": 86.79, + "xlogp": -0.83, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.C.C.CC.CCC=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H26O", + "mw": 150.31, + "polararea": 20.23, + "xlogp": 4.4, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 1 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235113_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235113_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..31e81a22f331c716cd373f8150d56b47d1f042fa --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235113_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,CCC(CC)CCCC(C)O,158.28,2.97,20.23,1,6 +6,0,,0.0,0.0,0.0,0,0 +7,0,,0.0,0.0,0.0,0,0 +8,0,,0.0,0.0,0.0,0,0 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,,0.0,0.0,0.0,0,0 +15,0,,0.0,0.0,0.0,0,0 +16,0,C.CC(N)C(C)C(C)CO,147.26,1.23,46.25,2,3 +17,0,CCNCC(O)=COO.CO,165.19,0.09,81.95,4,4 +18,0,,0.0,0.0,0.0,0,0 +19,0,C.C=O.COCCCCNC(C)=O.NCCC1CCN1,291.44,0.7,93.45,3,7 +20,0,C.C.C.C.CCCNC.CCCNCO,226.45,3.1,44.29,3,5 +21,0,C.C.C=C=O.C=CCOO,148.2,1.94,46.53,1,2 +22,0,C.CCCC.CCCN.O,151.29,1.97,57.52,1,2 +23,0,C.CCCOC(C)=COC,146.23,2.56,18.46,0,4 +24,0,C.C=CC.CCCCC.O,148.29,3.2,31.5,0,2 +25,0,C.C.C.C.C.C.C=C(C)C,152.37,5.4,0.0,0,0 +26,0,C.C.C#CCOC.C=C1C=COCC1,198.31,3.01,18.46,0,1 +27,0,CC1CCC1C.CCNN=NN(C)CC,214.36,2.88,39.99,1,4 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,C.C.C.C=C.CC.COC,152.32,4.0,9.23,0,0 +31,0,,0.0,0.0,0.0,0,0 +32,0,,0.0,0.0,0.0,0,0 +33,0,,0.0,0.0,0.0,0,0 +34,0,C.C#CN.C=CNC.OCCC=NOCO,233.31,-0.16,100.1,4,5 +35,0,,0.0,0.0,0.0,0,0 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,C.CCCC.CCOCCOCCOCCOC,266.42,3.15,36.92,0,11 +44,0,,0.0,0.0,0.0,0,0 +45,0,,0.0,0.0,0.0,0,0 +46,0,C.C.C.CCCO.O.O=O,158.24,1.54,85.87,1,1 +47,0,C.C.C.CC.CC.CNC,153.35,3.8,12.03,1,0 +48,0,,0.0,0.0,0.0,0,0 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,CCC.CCC(C)CO.N,149.28,2.6,55.23,2,2 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,C.C.C1CCC2(C1)CO2.N,147.26,2.76,47.53,1,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,C.C#C.CC(C)O.CNCC(C)n1ccnn1,242.37,1.33,62.97,2,3 +60,0,C=C(C=C(OC)C(=C)OO)NC.CC,201.27,2.28,50.72,2,5 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,C.CC.CCCC.NCOCCCO,209.37,2.77,55.48,2,5 +64,0,CCC(N)=O.CCCO.CO.O,183.25,-0.95,115.05,3,2 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,CCC=O.CCCCCC1CC1(C)CC(=O)NCC,269.43,3.71,46.17,1,8 +68,0,C.CCCCOCCOC.COCCO,224.34,1.71,47.92,1,8 +69,0,C.CCC.CCC1OCCOC(C)OC1C,234.38,3.62,27.69,0,1 +70,0,C.C.C.CC1(C)CC1O.O,152.28,1.86,51.73,1,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,C.CC=CCCCOC.CO,162.27,2.23,29.46,1,4 +73,0,,0.0,0.0,0.0,0,0 +74,0,C.C.C=NC.CCCCO.O,167.29,1.54,64.09,1,2 +75,0,,0.0,0.0,0.0,0,0 +76,0,CCN.CNCCC(C)OC.N,179.31,0.76,82.28,3,4 +77,0,,0.0,0.0,0.0,0,0 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.C=NCC(OC)C(C)CCNC.CC,218.38,2.61,33.62,1,7 +82,0,,0.0,0.0,0.0,0,0 +83,0,C.CC1CN(C=O)CCN1C.CCOCC.CO,264.41,1.07,53.01,1,3 +84,0,C.CC.CCCON(C)C.N,166.31,2.71,47.47,1,3 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,C.CC.CCC1(C)CN2CN3CC21CC3=O,226.36,2.32,23.55,0,1 +91,0,C.CCCNCC.CCN,148.29,1.61,38.05,2,3 +92,0,,0.0,0.0,0.0,0,0 +93,0,C.CCCCC(CC=O)NN=O.O,192.26,1.22,90.03,1,7 +94,0,CCCC1CC1CN1CC2=C(CCCCNC(O)C1)CC2,292.47,2.91,35.5,2,4 +95,0,,0.0,0.0,0.0,0,0 +96,0,C.CCCC.CCCOC,148.29,3.49,9.23,0,3 +97,0,,0.0,0.0,0.0,0,0 +98,0,CCC(=O)N(C)C(C)C(O)CO.CN,206.29,-0.83,86.79,3,4 +99,0,C.C.C.CC.CCC=CO,150.31,4.4,20.23,1,1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235203_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235203_final.json new file mode 100644 index 0000000000000000000000000000000000000000..f54c80ddd57c6e496de2ae24a780feef4fe6044a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235203_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "CO.CONC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO6", + "mw": 169.13, + "polararea": 116.09, + "xlogp": -0.88, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CC.CCN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO4", + "mw": 193.24, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "O=C(O)CC1C=CCCCCCCN1.O=C(O)CCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO5", + "mw": 301.38, + "polararea": 106.86, + "xlogp": 1.78, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCC.CCCC(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O5", + "mw": 208.25, + "polararea": 94.83, + "xlogp": 1.35, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CCC(=O)O.O=CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCC(C)C.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CC.O=C(O)CCCCCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O4", + "mw": 260.37, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CC(=O)NCCNCCNC(=O)O.O=C(O)c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O5", + "mw": 311.34, + "polararea": 127.76, + "xlogp": 0.36, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.C#CC(=O)O.O=C(O)CNCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 106.86, + "xlogp": -1.01, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "C.CC(CCOCCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O5", + "mw": 206.24, + "polararea": 83.83, + "xlogp": 1.22, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "N.N.O=CCCC1C(CCCCCCC(=O)O)C1C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O5", + "mw": 304.39, + "polararea": 161.67, + "xlogp": 2.66, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "C.CCNCCCNC(=O)CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O5", + "mw": 318.41, + "polararea": 115.73, + "xlogp": 1.47, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.COCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O6", + "mw": 210.23, + "polararea": 104.06, + "xlogp": 0.54, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "C.CC(=O)O.CC(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CC.CCCC(=O)NOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 112.93, + "xlogp": 1.24, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.N.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 126.67, + "xlogp": -0.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 83.83, + "xlogp": 0.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(=O)O.N.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12N2O4", + "mw": 152.15, + "polararea": 135.62, + "xlogp": -0.72, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CCCCCC.N.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO4", + "mw": 207.27, + "polararea": 109.6, + "xlogp": 2.29, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "NCCC1CCCC1.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 100.62, + "xlogp": 1.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "C=C(N)CCC(C(=O)O)C(C)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 132.12, + "xlogp": -0.16, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC(=O)O.CC=O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CC.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CC(=O)O.CCOC(C)=CC=C(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 83.83, + "xlogp": 2.05, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C#C.CCOCCO.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 104.06, + "xlogp": 0.2, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(CCC(=O)O)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 111.9, + "xlogp": 0.34, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "CC(=O)O.CC(N)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CC(OCCOCCN)C(=O)O.NCCC1C=NC(C(=O)O)=C1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O6", + "mw": 331.37, + "polararea": 157.46, + "xlogp": -0.54, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "C=CC(=CC=CCCCCCCC(=O)O)CCCC.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H33NO4", + "mw": 339.48, + "polararea": 100.62, + "xlogp": 4.3, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "COCNOCCNCCOC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O8", + "mw": 310.3, + "polararea": 135.58, + "xlogp": -0.74, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 14 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "C.CCC(=O)O.N.O=CNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18N2O5", + "mw": 210.23, + "polararea": 138.7, + "xlogp": 0.1, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC.CC.CC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22O4", + "mw": 194.27, + "polararea": 74.6, + "xlogp": 2.62, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCCCCN1CCN1C(=O)O.CCN.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25N3O4", + "mw": 263.34, + "polararea": 107.1, + "xlogp": 1.05, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC(=O)O.CCCCCC(CC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O4", + "mw": 218.29, + "polararea": 74.6, + "xlogp": 2.77, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18O4", + "mw": 166.22, + "polararea": 74.6, + "xlogp": 1.84, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "COCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 104.06, + "xlogp": -1.02, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CCOC(CCCCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O6", + "mw": 248.27, + "polararea": 93.06, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC.CCC(CN)C(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25NO4", + "mw": 235.32, + "polararea": 100.62, + "xlogp": 1.95, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CCC(=O)O.CCOC(COCCN)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO6", + "mw": 251.28, + "polararea": 119.08, + "xlogp": -0.07, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.NCCS.O=CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO5S", + "mw": 239.29, + "polararea": 117.69, + "xlogp": 0.02, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CCCC.CCCCC.O=C(O)CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H32O4", + "mw": 276.42, + "polararea": 74.6, + "xlogp": 4.72, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CN.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H15NO5", + "mw": 157.17, + "polararea": 132.12, + "xlogp": -1.21, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "CCCCCCC(=O)O.CCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O4", + "mw": 260.37, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.C=CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(=O)O.CCC1(C(=O)O)CCN(CN)CC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 103.86, + "xlogp": 0.57, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C=C.CCC(=O)O.COCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.02, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.O=C(O)CCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O4", + "mw": 204.27, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C=CC(=CC)C(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 1.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "CCC(=O)O.CCCOC(COCCOCCOCC)OCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32O9", + "mw": 368.42, + "polararea": 120.75, + "xlogp": 1.39, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CC.CCOCCOCC(=O)O.O=C(O)CCOCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28O8", + "mw": 312.36, + "polararea": 122.52, + "xlogp": 0.62, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CCC(=O)O.CNCNCc1ncccc1C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19N3O4", + "mw": 269.3, + "polararea": 111.55, + "xlogp": 0.53, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "C.CCCCC.CO.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H24O5", + "mw": 224.3, + "polararea": 94.83, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "CC(=O)NCCC(=O)O.O=C(O)C1CCN1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 115.73, + "xlogp": -0.97, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CC(=O)O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.99, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "CCC(C)(CCCC(=O)O)C(=O)O.CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 94.83, + "xlogp": 1.35, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.CC(=O)O.CC=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.19, + "polararea": 74.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(=O)NCCNC1CNC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17N3O5", + "mw": 259.26, + "polararea": 127.76, + "xlogp": -2.02, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCC(=O)O.COC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.CC.CC.N.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO4", + "mw": 197.27, + "polararea": 109.6, + "xlogp": 2.4, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCN.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO4", + "mw": 177.2, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O5", + "mw": 236.31, + "polararea": 91.67, + "xlogp": 2.58, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "COC(=O)O.O=Cc1cn(COC(=O)O)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9N3O7", + "mw": 247.16, + "polararea": 140.84, + "xlogp": 0.05, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 3 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "COCCC(=O)O.COCCNCCCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25NO7", + "mw": 295.33, + "polararea": 122.16, + "xlogp": 0.01, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "O=C(O)CCCCCOCCOCCOCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 20 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCCCN.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 117.69, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CCCCCCCCCC(=O)O.NCCCCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H41NO4", + "mw": 359.55, + "polararea": 100.62, + "xlogp": 5.36, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 17 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "N=NN(CCOCCO)C(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16N4O7", + "mw": 268.23, + "polararea": 186.6, + "xlogp": -1.28, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.39, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CNC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 106.86, + "xlogp": -0.81, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)NCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 103.7, + "xlogp": 1.64, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCCCC(C)=CCNC(C)=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO5", + "mw": 317.43, + "polararea": 103.7, + "xlogp": 3.22, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C#CCCOCCOCCOCC.O=C(O)COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O8", + "mw": 320.34, + "polararea": 111.52, + "xlogp": 0.25, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "O=C(O)C(CCC1CCCCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 109.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "CC(N)C(C(=O)O)=C(N)CCC(=O)O.CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O5", + "mw": 248.28, + "polararea": 146.87, + "xlogp": -0.51, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "COCCCC(=O)O.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO5", + "mw": 193.2, + "polararea": 109.85, + "xlogp": -0.47, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C#CCNC(C)=O.O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO5", + "mw": 299.37, + "polararea": 103.7, + "xlogp": 2.03, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CCCC=O.O=C(O)CCCCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O6", + "mw": 250.29, + "polararea": 111.9, + "xlogp": 1.31, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CC.CC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "C#CCC(=O)O.CCOCCCCCCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O6", + "mw": 302.37, + "polararea": 93.06, + "xlogp": 2.17, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CC.CC(=O)O.CCOCC(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO5", + "mw": 211.26, + "polararea": 118.83, + "xlogp": 1.39, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235203_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235203_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..3c1ca684547f084ae6ebf8ef667f98a4019d46ff --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235203_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,CO.CONC(=O)O.O=CO,169.13,-0.88,116.09,4,1 +1,0,CC.CCN.O=C(O)CCC(=O)O,193.24,0.93,100.62,3,3 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,0,O=C(O)CC1C=CCCCCCCN1.O=C(O)CCCO,301.38,1.78,106.86,4,5 +4,0,CCC.CCCC(=O)O.O=C(O)CO,208.25,1.35,94.83,3,3 +5,0,CCC(=O)O.O=CCC(=O)O,162.14,0.14,91.67,2,3 +6,0,CCC(C)C.O=C(O)CCC(=O)O,190.24,1.99,74.6,2,4 +7,0,CC.O=C(O)CCCCCCCCCCC(=O)O,260.37,4.08,74.6,2,11 +8,0,CC(=O)NCCNCCNC(=O)O.O=C(O)c1ccccc1,311.34,0.36,127.76,5,7 +9,0,C.C#CC(=O)O.O=C(O)CNCCO,205.21,-1.01,106.86,4,4 +10,0,C.CC(CCOCCC(=O)O)C(=O)O,206.24,1.22,83.83,2,7 +11,0,N.N.O=CCCC1C(CCCCCCC(=O)O)C1C(=O)O,304.39,2.66,161.67,4,11 +12,0,C.CCNCCCNC(=O)CCCCCC(C(=O)O)C(=O)O,318.41,1.47,115.73,4,13 +13,0,,0.0,0.0,0.0,0,0 +14,0,CC(=O)O.CCCC(=O)O.COCO,210.23,0.54,104.06,3,3 +15,0,,0.0,0.0,0.0,0,0 +16,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,0,C.CC(=O)O.CC(C)C(=O)O,164.2,1.45,74.6,2,1 +19,0,,0.0,0.0,0.0,0,0 +20,0,CC.CCCC(=O)NOC(=O)O.O=CO,223.22,1.24,112.93,3,2 +21,0,C.N.O=CC(=O)O.O=CO,153.13,-0.23,126.67,3,1 +22,0,C.COC.O=CO.O=CO,154.16,0.3,83.83,2,0 +23,0,CCC(=O)O.CCC(=O)O,148.16,0.96,74.6,2,2 +24,0,CC(=O)O.N.NCC(=O)O,152.15,-0.72,135.62,4,1 +25,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +26,0,CCCCCC.N.O=C(O)CC(=O)O,207.27,2.29,109.6,3,5 +27,0,NCCC1CCCC1.O=C(O)CC(=O)O,217.26,1.07,100.62,3,4 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,0,C=C(N)CCC(C(=O)O)C(C)C(=O)O.O,219.24,-0.16,132.12,3,6 +30,0,CCC(=O)O.CCC(=O)O,148.16,0.96,74.6,2,2 +31,0,CC(=O)O.CC=O.CCCCCC(=O)O,220.26,1.95,91.67,2,4 +32,0,C.CC.CC(=O)O.O=CO,152.19,1.45,74.6,2,0 +33,0,CC(=O)O.CCOC(C)=CC=C(C)C(=O)O,230.26,2.05,83.83,2,4 +34,0,C#C.CCOCCO.O=C(O)CCC(=O)O,234.25,0.2,104.06,3,6 +35,1,CC(CCC(=O)O)=C(C(=O)O)C(=O)O,202.16,0.34,111.9,3,5 +36,0,CC(=O)O.CC(N)C(=O)O,149.15,-0.49,100.62,3,1 +37,0,,0.0,0.0,0.0,0,0 +38,0,CC(OCCOCCN)C(=O)O.NCCC1C=NC(C(=O)O)=C1,331.37,-0.54,157.46,4,10 +39,0,C=CC(=CC=CCCCCCCC(=O)O)CCCC.NCC(=O)O,339.48,4.3,100.62,3,13 +40,1,COCNOCCNCCOC(CCOC(=O)O)C(=O)O,310.3,-0.74,135.58,4,14 +41,0,C.CCC(=O)O.N.O=CNCC(=O)O,210.23,0.1,138.7,4,4 +42,0,CC.CC.CC.O=C(O)CC(=O)O,194.27,2.62,74.6,2,2 +43,0,CCCCCN1CCN1C(=O)O.CCN.O=CO,263.34,1.05,107.1,3,4 +44,0,CC(=O)O.CCCCCC(CC)C(=O)O,218.29,2.77,74.6,2,6 +45,0,C.C.CC(=O)O.CCC(=O)O,166.22,1.84,74.6,2,1 +46,0,COCO.O=CO.O=CO,154.12,-1.02,104.06,3,1 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,CCOC(CCCCCOCC(=O)O)C(=O)O,248.27,1.14,93.06,2,11 +49,0,CC.CCC(CN)C(=O)O.CCCC(=O)O,235.32,1.95,100.62,3,5 +50,0,CCC(=O)O.CCOC(COCCN)C(=O)O,251.28,-0.07,119.08,3,8 +51,0,CC(=O)O.NCCS.O=CCCC(=O)O,239.29,0.02,117.69,4,4 +52,0,CCCC.CCCCC.O=C(O)CCCCC(=O)O,276.42,4.72,74.6,2,8 +53,0,C.CN.O.O=CO.O=CO,157.17,-1.21,132.12,3,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,CCCCCCC(=O)O.CCCCCCC(=O)O,260.37,4.08,74.6,2,10 +57,0,C.C=CC.O=CO.O=CO,150.17,1.23,74.6,2,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,CC(=O)O.CCC1(C(=O)O)CCN(CN)CC1,246.31,0.57,103.86,3,3 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,0,C=C.CCC(=O)O.COCCOCC(=O)O,236.26,1.02,93.06,2,6 +63,0,C.O=C(O)CCCCCCCC(=O)O,204.27,2.52,74.6,2,8 +64,0,C=CC(=CC)C(=O)O.CC(=O)O,172.18,1.29,74.6,2,2 +65,0,CCC(=O)O.CCCOC(COCCOCCOCC)OCC(=O)O,368.42,1.39,120.75,2,16 +66,0,CC.CCOCCOCC(=O)O.O=C(O)CCOCCO,312.36,0.62,122.52,3,11 +67,0,CCC(=O)O.CNCNCc1ncccc1C(=O)O,269.3,0.53,111.55,4,6 +68,0,C.CCCCC.CO.O=C(O)CC(=O)O,224.3,1.99,94.83,3,4 +69,0,CC(=O)NCCC(=O)O.O=C(O)C1CCN1,232.24,-0.97,115.73,4,4 +70,0,C.C.CC(=O)O.NC(=O)O,153.18,0.99,100.62,3,0 +71,0,CCC(C)(CCCC(=O)O)C(=O)O.CO,220.26,1.35,94.83,3,6 +72,0,C.CC(=O)O.CC=CC(=O)O,162.19,1.37,74.6,2,1 +73,1,O=C(O)CCC(=O)NCCNC1CNC1C(=O)O,259.26,-2.02,127.76,5,8 +74,0,CCC(=O)O.COC(=O)O.O,168.14,-0.03,115.33,2,1 +75,0,C.CC.CC.N.O=C(O)CC(=O)O,197.27,2.4,109.6,3,2 +76,0,CCN.O=C(O)CCCC(=O)O,177.2,0.29,100.62,3,4 +77,0,CC.CC(=O)O.CCCCCC=O.O=CO,236.31,2.58,91.67,2,4 +78,0,COC(=O)O.O=Cc1cn(COC(=O)O)nn1,247.16,0.05,140.84,2,3 +79,0,COCCC(=O)O.COCCNCCCC=O.O=CO,295.33,0.01,122.16,3,10 +80,1,O=C(O)CCCCCOCCOCCOCCOCCOCC(=O)O,366.41,0.8,120.75,2,20 +81,0,CCCCCCN.O=CC(=O)O.O=CO,221.25,0.5,117.69,3,5 +82,0,CCCCCCCCCC(=O)O.NCCCCCCCCCC(=O)O,359.55,5.36,100.62,3,17 +83,0,N=NN(CCOCCO)C(N)=O.O=CO.O=CO,268.23,-1.28,186.6,5,6 +84,0,C.C=CC.N.O=CO.O=CO,167.21,1.39,109.6,3,0 +85,0,CNC(=O)O.CO.O=CO,153.13,-0.81,106.86,4,0 +86,0,CC(=O)O.CCC(=O)NCCCCCCC(=O)O,261.32,1.64,103.7,3,8 +87,0,CN.O=C(O)CCC(=O)O,149.15,-0.49,100.62,3,3 +88,0,CC(=O)O.CCC(=O)O.CCCCCC(C)=CCNC(C)=O,317.43,3.22,103.7,3,7 +89,0,C#CCCOCCOCCOCC.O=C(O)COCC(=O)O,320.34,0.25,111.52,2,13 +90,1,O=C(O)C(CCC1CCCCCC1)C(=O)O,228.29,2.52,74.6,2,5 +91,0,C.CC.N.O=CO.O=CO,155.19,1.23,109.6,3,0 +92,0,CC(N)C(C(=O)O)=C(N)CCC(=O)O.CCO,248.28,-0.51,146.87,5,5 +93,0,COCCCC(=O)O.NCC(=O)O,193.2,-0.47,109.85,3,5 +94,0,C#CCNC(C)=O.O=C(O)CCCCCCCCC(=O)O,299.37,2.03,103.7,3,10 +95,0,CCCC=O.O=C(O)CCCCCO.O=CO,250.29,1.31,111.9,3,7 +96,0,CC.CC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,2 +97,0,C#CCC(=O)O.CCOCCCCCCOCCC(=O)O,302.37,2.17,93.06,2,12 +98,0,CC.CC(=O)O.CCOCC(=O)O.N,211.26,1.39,118.83,3,3 +99,0,CCCC.O=CO.O=CO,150.17,1.21,74.6,2,1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235538_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235538_final.json new file mode 100644 index 0000000000000000000000000000000000000000..713f3fc16662b9e9cafe138fcb5542ff662ef536 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235538_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C=C1C=CC1=COCCCN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO", + "mw": 151.21, + "polararea": 35.25, + "xlogp": 1.36, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CCC1CCCC(C)OCC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O", + "mw": 156.27, + "polararea": 9.23, + "xlogp": 2.99, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 1 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCCC(NCC)C(O)N(C)C.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N2O2", + "mw": 192.3, + "polararea": 67.0, + "xlogp": -0.18, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CC(C)C1(C)CCC2C(=O)CCCc3cn2c1n3", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O", + "mw": 246.35, + "polararea": 34.89, + "xlogp": 3.04, + "heavycnt": 18, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCCCCCCCCCC12CC3=CC1=S(CC)C=C32.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C20H35NS", + "mw": 321.57, + "polararea": 35.0, + "xlogp": 6.76, + "heavycnt": 22, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 11 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "CCCCCC1COC1(CO)COC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O3", + "mw": 202.29, + "polararea": 38.69, + "xlogp": 1.59, + "heavycnt": 14, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "C=C=O.CCNCCC(=CC(C)O)CNCCN(N)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H32N4O2", + "mw": 300.45, + "polararea": 90.62, + "xlogp": 0.08, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CCCC(CO)(N(C)O)N(C)C(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H24N2O2", + "mw": 204.31, + "polararea": 46.94, + "xlogp": 1.14, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.N=C1NOC1CCC=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O2", + "mw": 144.17, + "polararea": 62.18, + "xlogp": 0.48, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "C.COC(N)C(C)C(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 35.25, + "xlogp": 1.85, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCN(CCO)COO.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 73.16, + "xlogp": -0.64, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "C.CCNCC(CC)OCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO", + "mw": 161.29, + "polararea": 21.26, + "xlogp": 2.05, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.COCCNCCCC1NNc2ccc(cc2N)O1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N4O2", + "mw": 282.39, + "polararea": 80.57, + "xlogp": 1.56, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.C.C=C=O.C=CCOO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O3", + "mw": 148.2, + "polararea": 46.53, + "xlogp": 1.94, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC(C)CC(C)(C)CN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO", + "mw": 147.26, + "polararea": 57.52, + "xlogp": 1.19, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "CCCOC(C)=COCC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O2", + "mw": 144.21, + "polararea": 18.46, + "xlogp": 2.31, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C.C=CCC(C)C(C)C.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22O", + "mw": 146.27, + "polararea": 31.5, + "xlogp": 2.67, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.C.C.C.C.CC=CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H30", + "mw": 150.35, + "polararea": 0.0, + "xlogp": 5.15, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "C.CCON=CC(C)=CCOC1CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO2", + "mw": 199.29, + "polararea": 30.82, + "xlogp": 2.77, + "heavycnt": 14, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CCCNN=CNC1(COC)CCC1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23N3O", + "mw": 213.32, + "polararea": 45.65, + "xlogp": 1.33, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "C.C.C.C=C.CCCOC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H26O", + "mw": 150.31, + "polararea": 9.23, + "xlogp": 3.75, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "COC(C=O)OCCC1CCCCN1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO3", + "mw": 215.29, + "polararea": 38.77, + "xlogp": 1.05, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "C=CC(C)C(C=C1N=C=CCCO1)=CC=O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H15NO2", + "mw": 217.27, + "polararea": 38.66, + "xlogp": 2.42, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C.C=C1COC(C#CN)(C(O)CC(C)O)O1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 84.94, + "xlogp": -0.07, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCCN1CCOCCCCCCN(C)CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H34N2O", + "mw": 258.45, + "polararea": 15.71, + "xlogp": 2.86, + "heavycnt": 18, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "C.CC(OC(F)C(F)F)C(C)(C)CCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21F3O2", + "mw": 230.27, + "polararea": 29.46, + "xlogp": 3.0, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CCC(C)C(C)(N)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO", + "mw": 159.27, + "polararea": 35.25, + "xlogp": 1.78, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.C.CCC(C)O.O.O=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O4", + "mw": 156.22, + "polararea": 85.87, + "xlogp": 1.29, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C.C.CCN(C)CC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25N", + "mw": 147.31, + "polararea": 3.24, + "xlogp": 2.87, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CCCC(C)(CC)CC.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23N", + "mw": 145.29, + "polararea": 35.0, + "xlogp": 3.77, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.C.NC1CCC2(CO2)C1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO", + "mw": 145.25, + "polararea": 38.55, + "xlogp": 1.54, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CNC1CC1(C)C12CCN1C(C(C)O)COC2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C13H24N2O2", + "mw": 240.35, + "polararea": 44.73, + "xlogp": 0.21, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C=C(NC)C(CC)=C(OC)C(=C)OO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO3", + "mw": 199.25, + "polararea": 50.72, + "xlogp": 2.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C=C(NCOC)C(C)CCO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO2", + "mw": 159.23, + "polararea": 41.49, + "xlogp": 0.71, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "C.C=C1C=NCON(CCOC)C(OC)=N1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N3O3", + "mw": 229.28, + "polararea": 55.65, + "xlogp": 1.06, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CCOC(N)(C(O)CC)C(C)C(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25NO2", + "mw": 203.33, + "polararea": 55.48, + "xlogp": 1.74, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CCC(N)=C1C(CCO)NN1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17N3O", + "mw": 171.24, + "polararea": 61.52, + "xlogp": -0.23, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "CC1CCC2C#CCN3CC(N4CCCC4)OC4(CN(CCC14)C2)C3", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C21H33N3O", + "mw": 343.52, + "polararea": 18.95, + "xlogp": 1.86, + "heavycnt": 25, + "hbonddonor": 0, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CCCCC(=O)NC(C)C1CCCCC2CC21CO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO2", + "mw": 267.41, + "polararea": 49.33, + "xlogp": 2.87, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC(O)C(C)C(C)CCCN(C)CCO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO2", + "mw": 217.35, + "polararea": 43.7, + "xlogp": 1.34, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.CCCCC(OCCO)OC(C)CCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30O3", + "mw": 234.38, + "polararea": 38.69, + "xlogp": 3.35, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CCC1(C)C(=O)C1O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O2", + "mw": 146.23, + "polararea": 37.3, + "xlogp": 1.62, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "NC1C=C(O)C1CCC1(O)CCCCC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO2", + "mw": 211.3, + "polararea": 66.48, + "xlogp": 1.86, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "C.COCCC1C=C(C)OC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O2", + "mw": 158.24, + "polararea": 18.46, + "xlogp": 2.21, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.C=NCC(O)C(C)CC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO2", + "mw": 163.26, + "polararea": 64.09, + "xlogp": 0.91, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CNC(N)CC(C)(CCN)NC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22N4", + "mw": 174.29, + "polararea": 76.1, + "xlogp": -0.79, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.C.CCNCC1CCC1OC1OOC1=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO4", + "mw": 233.31, + "polararea": 56.79, + "xlogp": 1.48, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "C.CNC(=O)C1(N(CCN)CCO)COC1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25N3O3", + "mw": 247.34, + "polararea": 87.82, + "xlogp": -1.22, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C=NCC(C(C)CCC)C1CCNC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28N2", + "mw": 212.38, + "polararea": 24.39, + "xlogp": 2.99, + "heavycnt": 15, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CCCOCCOC1COC2CNCC[N+]([O-])(C(C)=O)C2COC1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32N2O6", + "mw": 360.45, + "polararea": 89.08, + "xlogp": 0.44, + "heavycnt": 25, + "hbonddonor": 1, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "C.CCOCC1(O)CC(C)OCN1C(CC)=NO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H26N2O4", + "mw": 262.35, + "polararea": 74.52, + "xlogp": 1.61, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CC.CCCCN(CC)CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N2", + "mw": 160.3, + "polararea": 29.26, + "xlogp": 2.05, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "COCC(O)=C(C)OC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 70.19, + "xlogp": 0.24, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "C.CCC1N(C(C)=O)CN2NCCC12CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25N3O", + "mw": 227.35, + "polararea": 35.58, + "xlogp": 1.58, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCCN(CC)C(C)N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22N2", + "mw": 146.28, + "polararea": 29.26, + "xlogp": 1.66, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.CCCC(ON)C(CC)CO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25NO3", + "mw": 195.3, + "polararea": 86.98, + "xlogp": 0.88, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "NCCC(O)N1CCC(CN2CCCC(=C3CNO3)C2)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N4O2", + "mw": 296.42, + "polararea": 73.99, + "xlogp": -0.14, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CCC(C)(C)C(=O)COC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O2", + "mw": 144.21, + "polararea": 26.3, + "xlogp": 1.64, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CC(C)CNC(C)N(O)C(O)CCN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23N3O2", + "mw": 205.3, + "polararea": 81.75, + "xlogp": -0.06, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.C.CC=C(O)C=COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O2", + "mw": 146.23, + "polararea": 29.46, + "xlogp": 2.88, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235538_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235538_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..111f22c9a0b21418089390158786a3067e281f28 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235538_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C=C1C=CC1=COCCCN,151.21,1.36,35.25,1,4 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,CCC1CCCC(C)OCC1,156.27,2.99,9.23,0,1 +6,0,CCCC(NCC)C(O)N(C)C.O,192.3,-0.18,67.0,2,6 +7,0,CC(C)C1(C)CCC2C(=O)CCCc3cn2c1n3,246.35,3.04,34.89,0,1 +8,0,CCCCCCCCCCCC12CC3=CC1=S(CC)C=C32.N,321.57,6.76,35.0,1,11 +9,0,,0.0,0.0,0.0,0,0 +10,0,CCCCCC1COC1(CO)COC,202.29,1.59,38.69,1,7 +11,0,C=C=O.CCNCCC(=CC(C)O)CNCCN(N)CC,300.45,0.08,90.62,4,11 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,CCCC(CO)(N(C)O)N(C)C(C)C,204.31,1.14,46.94,2,6 +15,0,C.N=C1NOC1CCC=O,144.17,0.48,62.18,2,3 +16,0,C.COC(N)C(C)C(C)C,147.26,1.85,35.25,1,3 +17,0,CCN(CCO)COO.CO,167.2,-0.64,73.16,3,5 +18,0,C.CCNCC(CC)OCC,161.29,2.05,21.26,1,6 +19,0,C.COCCNCCCC1NNc2ccc(cc2N)O1,282.39,1.56,80.57,4,7 +20,0,,0.0,0.0,0.0,0,0 +21,0,C.C.C=C=O.C=CCOO,148.2,1.94,46.53,1,2 +22,0,CC(C)CC(C)(C)CN.O,147.26,1.19,57.52,1,3 +23,0,CCCOC(C)=COCC,144.21,2.31,18.46,0,5 +24,0,C.C=CCC(C)C(C)C.O,146.27,2.67,31.5,0,3 +25,0,C.C.C.C.C.CC=CCC,150.35,5.15,0.0,0,1 +26,0,C.CCON=CC(C)=CCOC1CC1,199.29,2.77,30.82,0,6 +27,0,CCCNN=CNC1(COC)CCC1C,213.32,1.33,45.65,2,7 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,C.C.C.C=C.CCCOC,150.31,3.75,9.23,0,2 +31,0,COC(C=O)OCCC1CCCCN1C,215.29,1.05,38.77,0,6 +32,0,,0.0,0.0,0.0,0,0 +33,0,C=CC(C)C(C=C1N=C=CCCO1)=CC=O,217.27,2.42,38.66,0,4 +34,0,C.C=C1COC(C#CN)(C(O)CC(C)O)O1,229.28,-0.07,84.94,3,3 +35,0,,0.0,0.0,0.0,0,0 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,C.CCCN1CCOCCCCCCN(C)CC1,258.45,2.86,15.71,0,2 +44,0,C.CC(OC(F)C(F)F)C(C)(C)CCO,230.27,3.0,29.46,1,6 +45,0,CCC(C)C(C)(N)C(C)OC,159.27,1.78,35.25,1,4 +46,0,C.C.CCC(C)O.O.O=O,156.22,1.29,85.87,1,1 +47,0,C.C.CCN(C)CC(C)C,147.31,2.87,3.24,0,3 +48,0,,0.0,0.0,0.0,0,0 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,CCCC(C)(CC)CC.N,145.29,3.77,35.0,1,4 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,C.C.NC1CCC2(CO2)C1,145.25,1.54,38.55,1,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,CNC1CC1(C)C12CCN1C(C(C)O)COC2,240.35,0.21,44.73,2,3 +60,0,C=C(NC)C(CC)=C(OC)C(=C)OO,199.25,2.03,50.72,2,6 +61,0,C=C(NCOC)C(C)CCO,159.23,0.71,41.49,2,6 +62,0,C.C=C1C=NCON(CCOC)C(OC)=N1,229.28,1.06,55.65,0,3 +63,0,CCOC(N)(C(O)CC)C(C)C(C)C,203.33,1.74,55.48,2,6 +64,0,CCC(N)=C1C(CCO)NN1C,171.24,-0.23,61.52,3,3 +65,0,CC1CCC2C#CCN3CC(N4CCCC4)OC4(CN(CCC14)C2)C3,343.52,1.86,18.95,0,1 +66,0,,0.0,0.0,0.0,0,0 +67,0,CCCCC(=O)NC(C)C1CCCCC2CC21CO,267.41,2.87,49.33,2,6 +68,0,CC(O)C(C)C(C)CCCN(C)CCO,217.35,1.34,43.7,2,8 +69,0,C.CCCCC(OCCO)OC(C)CCC,234.38,3.35,38.69,1,10 +70,0,C.C.CCC1(C)C(=O)C1O,146.23,1.62,37.3,1,1 +71,0,NC1C=C(O)C1CCC1(O)CCCCC1,211.3,1.86,66.48,3,3 +72,0,C.COCCC1C=C(C)OC1,158.24,2.21,18.46,0,3 +73,0,,0.0,0.0,0.0,0,0 +74,0,C.C=NCC(O)C(C)CC.O,163.26,0.91,64.09,1,4 +75,0,,0.0,0.0,0.0,0,0 +76,0,CNC(N)CC(C)(CCN)NC,174.29,-0.79,76.1,4,6 +77,0,C.C.CCNCC1CCC1OC1OOC1=O,233.31,1.48,56.79,1,5 +78,0,C.CNC(=O)C1(N(CCN)CCO)COC1C,247.34,-1.22,87.82,3,6 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.C=NCC(C(C)CCC)C1CCNC1,212.38,2.99,24.39,1,6 +82,0,CCCOCCOC1COC2CNCC[N+]([O-])(C(C)=O)C2COC1C,360.45,0.44,89.08,1,6 +83,0,C.CCOCC1(O)CC(C)OCN1C(CC)=NO,262.35,1.61,74.52,2,4 +84,0,CC.CCCCN(CC)CN,160.3,2.05,29.26,1,5 +85,0,COCC(O)=C(C)OC.O,150.17,0.24,70.19,1,3 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,C.CCC1N(C(C)=O)CN2NCCC12CC,227.35,1.58,35.58,1,2 +91,0,C.CCCN(CC)C(C)N,146.28,1.66,29.26,1,4 +92,0,,0.0,0.0,0.0,0,0 +93,0,C.CCCC(ON)C(CC)CO.O,195.3,0.88,86.98,2,6 +94,0,NCCC(O)N1CCC(CN2CCCC(=C3CNO3)C2)C1,296.42,-0.14,73.99,3,5 +95,0,,0.0,0.0,0.0,0,0 +96,0,CCC(C)(C)C(=O)COC,144.21,1.64,26.3,0,4 +97,0,,0.0,0.0,0.0,0,0 +98,0,CC(C)CNC(C)N(O)C(O)CCN,205.3,-0.06,81.75,4,7 +99,0,C.C.CC=C(O)C=COC,146.23,2.88,29.46,1,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235713_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235713_final.json new file mode 100644 index 0000000000000000000000000000000000000000..f977e368870e1580498fe18d0fb067f8976c2428 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235713_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC.CCCC.COO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O2", + "mw": 152.28, + "polararea": 29.46, + "xlogp": 3.57, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "COCCOCCOCCOCCNC(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25NO5", + "mw": 251.32, + "polararea": 69.18, + "xlogp": -0.39, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CCCCC.CCO.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H27NO", + "mw": 165.32, + "polararea": 46.25, + "xlogp": 2.41, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCCCCCOCCOCCOC.COCCOCCOC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H42O7", + "mw": 370.53, + "polararea": 86.88, + "xlogp": 2.11, + "heavycnt": 25, + "hbonddonor": 0, + "hbondacc": 6, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C=C.CC1CC1C=O.CO.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO2", + "mw": 177.29, + "polararea": 72.3, + "xlogp": 2.05, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CNC1C(C)C1CCOC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO", + "mw": 143.23, + "polararea": 21.26, + "xlogp": 0.88, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCCCCCCCC(=O)C(=O)NCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO2", + "mw": 229.36, + "polararea": 46.17, + "xlogp": 3.08, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.CC12CC13CCC(=O)N23", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C8H13NO", + "mw": 139.2, + "polararea": 20.08, + "xlogp": 1.16, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C=CC.CCCCN1CCCCO1.CNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H34N2O", + "mw": 246.44, + "polararea": 24.5, + "xlogp": 3.48, + "heavycnt": 17, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.C.CCCCOC.CN.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28N2O", + "mw": 168.32, + "polararea": 70.25, + "xlogp": 2.44, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.COCCO.COCCOC(CCCOCCOCCO)COC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H40O8", + "mw": 372.5, + "polararea": 95.84, + "xlogp": 0.73, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "O=C1COC2OOCCOC2CCCOCCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 75.25, + "xlogp": -0.4, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 6, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C=CC=C(N=C)NCC.CCCNC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23N3", + "mw": 197.33, + "polararea": 36.42, + "xlogp": 1.94, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.C.CC(C)C(N)CCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2", + "mw": 148.29, + "polararea": 52.04, + "xlogp": 1.59, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CC.CCOC12CCC(C1)C(C)C2", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O", + "mw": 184.32, + "polararea": 9.23, + "xlogp": 3.63, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "C=C.CNO.O=CC1CCCC(=O)NC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O3", + "mw": 216.28, + "polararea": 78.43, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.CCCCCOO.CCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H25NO3", + "mw": 183.29, + "polararea": 86.98, + "xlogp": 1.44, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "C#CC.CCNCC(=O)NCCN1CC2C(CC)C2(C)C1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31N3O", + "mw": 293.46, + "polararea": 44.37, + "xlogp": 1.33, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CCCCC1(C)CC1CN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO", + "mw": 159.27, + "polararea": 57.52, + "xlogp": 1.34, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "CCCCOCCCCCC(O)(CC)C(C)CC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H34O2", + "mw": 258.45, + "polararea": 29.46, + "xlogp": 4.55, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NNCCCCNN=S", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N4S", + "mw": 164.28, + "polararea": 62.44, + "xlogp": 0.1, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC=CC=C(C)C(=O)C1CCCCOC1.CCCCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO2", + "mw": 281.44, + "polararea": 52.32, + "xlogp": 3.64, + "heavycnt": 20, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C.C.C.C.C.CN=CNN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C7H27N3", + "mw": 153.31, + "polararea": 50.41, + "xlogp": 2.29, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.C.C.CC.CCC(=O)NCCCN.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H36N2O2", + "mw": 240.43, + "polararea": 75.35, + "xlogp": 2.4, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C.C.CCC.CCO.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H31NO2", + "mw": 173.34, + "polararea": 86.73, + "xlogp": 2.66, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CCC.CCO.CCO.O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H28O4", + "mw": 188.31, + "polararea": 103.46, + "xlogp": 0.4, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.C=NC.C=O.CNCCN1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H28N4O", + "mw": 232.37, + "polararea": 56.73, + "xlogp": -0.12, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C.C.C.C.C=C1CN1C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H27N", + "mw": 149.32, + "polararea": 3.01, + "xlogp": 3.63, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C.CCCCCCC1CCCC(CC)=C1NC.O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H37NO2", + "mw": 275.48, + "polararea": 75.03, + "xlogp": 3.63, + "heavycnt": 19, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 7 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.C.C.CC=C(C)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H32", + "mw": 164.38, + "polararea": 0.0, + "xlogp": 5.54, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.C.CCC.CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H28", + "mw": 148.33, + "polararea": 0.0, + "xlogp": 4.74, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "C.C.CCC.COCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O2", + "mw": 152.28, + "polararea": 29.46, + "xlogp": 2.31, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CC(C)N.COC1C=C1C.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO2", + "mw": 161.24, + "polararea": 66.75, + "xlogp": 0.49, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.C.CC(=O)C=O.CCc1cccc(C)c1.CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO2", + "mw": 255.4, + "polararea": 60.16, + "xlogp": 3.18, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "C.C.C.CCCC(=O)NC.CCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H32N2O2", + "mw": 212.38, + "polararea": 86.62, + "xlogp": 1.58, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.C.NCCNC(=O)CCCC=O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H24N2O3", + "mw": 208.3, + "polararea": 103.69, + "xlogp": -0.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.C.CC(N)=C(N)O.CCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O2", + "mw": 166.27, + "polararea": 92.5, + "xlogp": 0.92, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.C.CC=O.CCNOC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H23NO3", + "mw": 169.26, + "polararea": 69.83, + "xlogp": 0.81, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.C=CN(C)CCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21N", + "mw": 143.27, + "polararea": 3.24, + "xlogp": 2.74, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.CC(O)CC(O)C(N)=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO3", + "mw": 165.23, + "polararea": 83.55, + "xlogp": -0.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235713_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235713_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..34dd204bb87ebdb9c30dd505ccfcd828707be43c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235713_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,C.CC.CCCC.COO,152.28,3.57,29.46,1,1 +3,0,COCCOCCOCCOCCNC(C)O,251.32,-0.39,69.18,2,13 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,C.CCCCC.CCO.CN,165.32,2.41,46.25,2,2 +8,0,CCCCCCCOCCOCCOC.COCCOCCOC.O,370.53,2.11,86.88,0,18 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,C.C=C.CC1CC1C=O.CO.N,177.29,2.05,72.3,2,1 +14,0,CNC1C(C)C1CCOC,143.23,0.88,21.26,1,4 +15,0,,0.0,0.0,0.0,0,0 +16,0,,0.0,0.0,0.0,0,0 +17,0,C.CCCCCCCCC(=O)C(=O)NCC,229.36,3.08,46.17,1,9 +18,0,,0.0,0.0,0.0,0,0 +19,0,C.CC12CC13CCC(=O)N23,139.2,1.16,20.08,0,0 +20,0,C.C=CC.CCCCN1CCCCO1.CNC,246.44,3.48,24.5,1,3 +21,0,,0.0,0.0,0.0,0,0 +22,0,C.C.CCCCOC.CN.N,168.32,2.44,70.25,2,3 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,C.COCCO.COCCOC(CCCOCCOCCO)COC,372.5,0.73,95.84,2,17 +26,0,O=C1COC2OOCCOC2CCCOCCN1,261.27,-0.4,75.25,1,0 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,,0.0,0.0,0.0,0,0 +31,0,C=CC=C(N=C)NCC.CCCNC,197.33,1.94,36.42,2,6 +32,0,C.C.CC(C)C(N)CCN,148.29,1.59,52.04,2,3 +33,0,CC.CCOC12CCC(C1)C(C)C2,184.32,3.63,9.23,0,2 +34,0,,0.0,0.0,0.0,0,0 +35,0,C=C.CNO.O=CC1CCCC(=O)NC1,216.28,0.5,78.43,3,1 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,C.CCCCCOO.CCN.O,183.29,1.44,86.98,2,4 +39,0,,0.0,0.0,0.0,0,0 +40,0,C#CC.CCNCC(=O)NCCN1CC2C(CC)C2(C)C1,293.46,1.33,44.37,2,7 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,CCCCC1(C)CC1CN.O,159.27,1.34,57.52,1,4 +46,0,,0.0,0.0,0.0,0,0 +47,0,CCCCOCCCCCC(O)(CC)C(C)CC,258.45,4.55,29.46,1,12 +48,0,C.NNCCCCNN=S,164.28,0.1,62.44,3,6 +49,0,CC=CC=C(C)C(=O)C1CCCCOC1.CCCCN,281.44,3.64,52.32,1,5 +50,0,C.C.C.C.C.CN=CNN,153.31,2.29,50.41,2,1 +51,0,C.C.C.CC.CCC(=O)NCCCN.CO,240.43,2.4,75.35,3,4 +52,0,C.C.C.CCC.CCO.N.O,173.34,2.66,86.73,2,0 +53,0,C.CCC.CCO.CCO.O.O,188.31,0.4,103.46,2,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,C.C=NC.C=O.CNCCN1CCNCC1,232.37,-0.12,56.73,2,3 +59,0,C.C.C.C.C.C=C1CN1C,149.32,3.63,3.01,0,0 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,,0.0,0.0,0.0,0,0 +64,0,C.CCCCCCC1CCCC(CC)=C1NC.O.O,275.48,3.63,75.03,1,7 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,C.C.C.C.C.CC=C(C)CC,164.38,5.54,0.0,0,1 +68,0,,0.0,0.0,0.0,0,0 +69,0,C.C.CCC.CCC(C)C,148.33,4.74,0.0,0,1 +70,0,,0.0,0.0,0.0,0,0 +71,0,C.C.CCC.COCCO,152.28,2.31,29.46,1,2 +72,0,,0.0,0.0,0.0,0,0 +73,0,CC(C)N.COC1C=C1C.O,161.24,0.49,66.75,1,1 +74,0,,0.0,0.0,0.0,0,0 +75,0,C.C.CC(=O)C=O.CCc1cccc(C)c1.CN,255.4,3.18,60.16,1,2 +76,0,,0.0,0.0,0.0,0,0 +77,0,,0.0,0.0,0.0,0,0 +78,0,C.C.C.CCCC(=O)NC.CCN.O,212.38,1.58,86.62,2,2 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.C.NCCNC(=O)CCCC=O.O,208.3,-0.12,103.69,2,6 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,C.C.CC(N)=C(N)O.CCO,166.27,0.92,92.5,4,0 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,C.C.CC=O.CCNOC.O,169.26,0.81,69.83,1,2 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,C.C=CN(C)CCC(C)C,143.27,2.74,3.24,0,4 +97,0,,0.0,0.0,0.0,0,0 +98,0,C.C.CC(O)CC(O)C(N)=O,165.23,-0.12,83.55,3,3 +99,0,,0.0,0.0,0.0,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235813_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235813_final.json new file mode 100644 index 0000000000000000000000000000000000000000..e7643e4be334b36abb7e96528a23dc3531fc6d92 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235813_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.C.CCN(CC)CC1=C(C)N1CC.c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2", + "mw": 278.48, + "polararea": 6.25, + "xlogp": 4.85, + "heavycnt": 20, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC(O)O.CCOc1ccc(C(C)=O)cc1.N.O=[SH](=O)O.S", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25NO7S2", + "mw": 359.47, + "polararea": 156.13, + "xlogp": 0.95, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 3 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CCOc1ccccccc(O)c(C(N)=NC2Cc3ccc2o3)c1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H24N2O3", + "mw": 340.42, + "polararea": 80.98, + "xlogp": 4.15, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CC1C(=O)N(Cc2ccc(CCO)cc2)CC1CC(C)(C)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H29NO5", + "mw": 351.44, + "polararea": 109.34, + "xlogp": 1.49, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235813_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235813_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..e2bf9b0cb0858371087299889b13fbffe8070de1 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260727_235813_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,,0.0,0.0,0.0,0,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,,0.0,0.0,0.0,0,0 +8,0,,0.0,0.0,0.0,0,0 +9,0,C.C.CCN(CC)CC1=C(C)N1CC.c1ccccc1,278.48,4.85,6.25,0,5 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,,0.0,0.0,0.0,0,0 +13,0,,0.0,0.0,0.0,0,0 +14,0,,0.0,0.0,0.0,0,0 +15,0,,0.0,0.0,0.0,0,0 +16,0,,0.0,0.0,0.0,0,0 +17,0,,0.0,0.0,0.0,0,0 +18,0,,0.0,0.0,0.0,0,0 +19,0,,0.0,0.0,0.0,0,0 +20,0,,0.0,0.0,0.0,0,0 +21,0,,0.0,0.0,0.0,0,0 +22,0,,0.0,0.0,0.0,0,0 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,,0.0,0.0,0.0,0,0 +26,0,,0.0,0.0,0.0,0,0 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,,0.0,0.0,0.0,0,0 +31,0,CC(O)O.CCOc1ccc(C(C)=O)cc1.N.O=[SH](=O)O.S,359.47,0.95,156.13,5,3 +32,0,C.CCOc1ccccccc(O)c(C(N)=NC2Cc3ccc2o3)c1,340.42,4.15,80.98,2,4 +33,0,,0.0,0.0,0.0,0,0 +34,0,,0.0,0.0,0.0,0,0 +35,0,,0.0,0.0,0.0,0,0 +36,0,,0.0,0.0,0.0,0,0 +37,0,,0.0,0.0,0.0,0,0 +38,0,,0.0,0.0,0.0,0,0 +39,0,,0.0,0.0,0.0,0,0 +40,0,,0.0,0.0,0.0,0,0 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,,0.0,0.0,0.0,0,0 +46,0,,0.0,0.0,0.0,0,0 +47,0,,0.0,0.0,0.0,0,0 +48,0,CC1C(=O)N(Cc2ccc(CCO)cc2)CC1CC(C)(C)C(=O)O.O,351.44,1.49,109.34,2,7 +49,0,,0.0,0.0,0.0,0,0 +50,0,,0.0,0.0,0.0,0,0 +51,0,,0.0,0.0,0.0,0,0 +52,0,,0.0,0.0,0.0,0,0 +53,0,,0.0,0.0,0.0,0,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,,0.0,0.0,0.0,0,0 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,,0.0,0.0,0.0,0,0 +64,0,,0.0,0.0,0.0,0,0 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,,0.0,0.0,0.0,0,0 +68,0,,0.0,0.0,0.0,0,0 +69,0,,0.0,0.0,0.0,0,0 +70,0,,0.0,0.0,0.0,0,0 +71,0,,0.0,0.0,0.0,0,0 +72,0,,0.0,0.0,0.0,0,0 +73,0,,0.0,0.0,0.0,0,0 +74,0,,0.0,0.0,0.0,0,0 +75,0,,0.0,0.0,0.0,0,0 +76,0,,0.0,0.0,0.0,0,0 +77,0,,0.0,0.0,0.0,0,0 +78,0,,0.0,0.0,0.0,0,0 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,,0.0,0.0,0.0,0,0 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,,0.0,0.0,0.0,0,0 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,,0.0,0.0,0.0,0,0 +89,0,,0.0,0.0,0.0,0,0 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,,0.0,0.0,0.0,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,,0.0,0.0,0.0,0,0 +96,0,,0.0,0.0,0.0,0,0 +97,0,,0.0,0.0,0.0,0,0 +98,0,,0.0,0.0,0.0,0,0 +99,0,,0.0,0.0,0.0,0,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_000153_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_000153_final.json new file mode 100644 index 0000000000000000000000000000000000000000..e604bda84d2161183b3d2eafe3baf0ccc1af8d66 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_000153_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CC(C(=O)O)C(=O)O.CCCCC.CCCCOCCOCCOC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H38O7", + "mw": 366.5, + "polararea": 102.29, + "xlogp": 3.45, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "C.CC.CCOCC.O=C(O)C(=CO)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O6", + "mw": 252.31, + "polararea": 104.06, + "xlogp": 2.3, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CC(=O)O.CC=O.CCC.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO5", + "mw": 223.27, + "polararea": 117.69, + "xlogp": 0.74, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCOCCCCC(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O6", + "mw": 292.37, + "polararea": 100.9, + "xlogp": 2.6, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CC.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 86.63, + "xlogp": 1.0, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "COCCOCCOC.O=C(O)OCCOCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O11", + "mw": 374.38, + "polararea": 150.21, + "xlogp": -0.3, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 9, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCCCOCC.O=C(O)CCCNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO5", + "mw": 249.31, + "polararea": 95.86, + "xlogp": 1.94, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "CCCCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CCC(=O)O.CCNC(=O)COCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 122.16, + "xlogp": -0.28, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "CCC(=O)NCC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 103.7, + "xlogp": 0.86, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCCC.O=C(O)CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30O5", + "mw": 266.38, + "polararea": 94.83, + "xlogp": 3.16, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "CCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": 0.36, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CC.CCCC(=O)NCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H25NO6", + "mw": 255.31, + "polararea": 135.2, + "xlogp": 0.53, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CCn1cc(C=O)nn1.NCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N4O5", + "mw": 246.22, + "polararea": 148.4, + "xlogp": -1.16, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 106.1, + "xlogp": 0.63, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.COCCOCCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO6", + "mw": 253.29, + "polararea": 119.08, + "xlogp": 0.18, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "O=C(O)CCCCCCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.9, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "C1CCNCC1.CCCN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H26N2O4", + "mw": 262.35, + "polararea": 112.65, + "xlogp": 1.05, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CCn1nnc(CO)c1C(=O)O.COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15N3O6", + "mw": 261.23, + "polararea": 134.77, + "xlogp": -0.79, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOCCOCCOCC(C(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O7", + "mw": 292.33, + "polararea": 102.29, + "xlogp": 0.87, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(=O)NCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.7, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CC=O.CCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O5", + "mw": 178.18, + "polararea": 91.67, + "xlogp": 0.78, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.Cc1cn(C)nn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15N3O4", + "mw": 205.21, + "polararea": 105.31, + "xlogp": 0.16, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CC.CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "C=CC.NC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 120.85, + "xlogp": -0.76, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C#CCCCCCCCC(=O)O.CCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O5", + "mw": 286.37, + "polararea": 83.83, + "xlogp": 2.93, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CCC(=O)O.CCCC=O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O6", + "mw": 224.25, + "polararea": 111.9, + "xlogp": 0.78, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "CCC1(CC)CCNCC1.O=CCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 103.7, + "xlogp": 1.93, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "CCCC(=O)CC.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CC.CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O4", + "mw": 176.21, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCn1cc(CCC(=O)O)nn1.O=CCOCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 161.07, + "xlogp": -0.77, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CCC(=O)O.CCC1=CC(OCCOCC(=O)O)CC=C1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O6", + "mw": 300.35, + "polararea": 93.06, + "xlogp": 2.25, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.CC=O.NCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO5", + "mw": 235.28, + "polararea": 117.69, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O.CCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO4", + "mw": 193.24, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CC.CCOCCNC(=O)CCC(=O)O.CCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H33NO8", + "mw": 367.44, + "polararea": 131.39, + "xlogp": 1.15, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CCOCCO.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO6", + "mw": 199.2, + "polararea": 139.06, + "xlogp": -0.42, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CC.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "NCCN.NCO.O=CCCNCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26N4O6", + "mw": 298.34, + "polararea": 201.99, + "xlogp": -2.86, + "heavycnt": 20, + "hbonddonor": 7, + "hbondacc": 8, + "rotbonds": 7 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCCCCC(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.55, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CCC.CCOCCOCC.O=C(O)COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28O7", + "mw": 296.36, + "polararea": 102.29, + "xlogp": 1.65, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CCO.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCCCC(=O)O.CCCCC(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H27NO4", + "mw": 237.34, + "polararea": 109.6, + "xlogp": 3.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.CCC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "C#CCOCC(OCC(OCCOCC)C(=O)O)C(=O)O.CC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O8", + "mw": 334.37, + "polararea": 111.52, + "xlogp": 0.64, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C1COCCO1.O=C(O)NCCOCCOCCOCCNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O9", + "mw": 368.38, + "polararea": 144.81, + "xlogp": -0.4, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "NCC(CCCCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 109.85, + "xlogp": 0.31, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "N.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 126.67, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "CC(N)=O.CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 117.69, + "xlogp": 0.84, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "CCC(=O)O.O=C(O)CN1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 89.87, + "xlogp": -0.54, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC=O.CCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O5", + "mw": 178.18, + "polararea": 91.67, + "xlogp": 0.78, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CC(=O)O.CCCCCCCC(=O)O.CCCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31NO4", + "mw": 277.4, + "polararea": 100.62, + "xlogp": 3.27, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "CC.CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CCC(CC=O)n1cc(CCC(=O)O)nn1.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O5", + "mw": 271.27, + "polararea": 122.38, + "xlogp": 0.54, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22O4", + "mw": 170.25, + "polararea": 74.6, + "xlogp": 2.34, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 1.13, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)C1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CCCC(=O)NCC(C(=O)O)C(=O)O.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 129.72, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "C.CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O6", + "mw": 170.16, + "polararea": 126.33, + "xlogp": -1.03, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.COCCOCCOC.O.O=C(O)N1CCN(C(=O)O)CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30N2O8", + "mw": 342.39, + "polararea": 140.27, + "xlogp": 0.07, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.C.CC(=O)O.Cc1cc(O)c(C(=O)O)cc1C", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 94.83, + "xlogp": 3.07, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CC(=O)O.CCN(CCCC(=O)O)C(=O)CCC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 111.98, + "xlogp": 0.77, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC.N.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 109.6, + "xlogp": 0.73, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "CCCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O4", + "mw": 204.27, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O4", + "mw": 154.21, + "polararea": 74.6, + "xlogp": 1.7, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "NCCC(=C(CC(=O)O)C(=O)O)C1COCCOCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO7", + "mw": 303.31, + "polararea": 128.31, + "xlogp": -0.38, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CC.O=CCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O5", + "mw": 206.24, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.NCC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO5", + "mw": 179.17, + "polararea": 117.69, + "xlogp": -0.67, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "CCCC.O=CCCCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26O5", + "mw": 262.35, + "polararea": 91.67, + "xlogp": 3.12, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CC(=O)O.CCOCCOCCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O7", + "mw": 266.29, + "polararea": 102.29, + "xlogp": 0.62, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CCC(CC(=O)O)C(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 109.6, + "xlogp": 0.73, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.CC.COCC(=O)O.NC(=O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO6", + "mw": 239.27, + "polararea": 126.92, + "xlogp": 0.33, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CCCN.O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18N2O5", + "mw": 210.23, + "polararea": 132.88, + "xlogp": -0.7, + "heavycnt": 14, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)C#CN1CCN(CC2OCC2OCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H18N2O6", + "mw": 298.3, + "polararea": 99.54, + "xlogp": -1.48, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.CCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "CCOCCC(=O)O.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO5", + "mw": 193.2, + "polararea": 109.85, + "xlogp": -0.47, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "NCCOCCNC(C(=O)O)C1(CC(=O)O)CCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25N3O5", + "mw": 303.36, + "polararea": 133.91, + "xlogp": -1.15, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "O=C(O)CCC(=O)O.c1nn2cc1CCCCCC2", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20N2O4", + "mw": 268.31, + "polararea": 92.42, + "xlogp": 1.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.O=C(O)C#CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.58, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C.CCNCC.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26N2O4", + "mw": 238.33, + "polararea": 112.65, + "xlogp": 0.76, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CCCNCC(=O)O.CCN(C)N=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21N3O4", + "mw": 247.29, + "polararea": 102.23, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO6", + "mw": 209.2, + "polararea": 123.93, + "xlogp": -1.44, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CC.CC1CO1.NC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 144.65, + "xlogp": -0.07, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_000153_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_000153_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..88f4f9d442f9189644bc87452312c0d109c70b47 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_000153_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,CC(C(=O)O)C(=O)O.CCCCC.CCCCOCCOCCOC,366.5,3.45,102.29,2,13 +2,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +3,0,C.CC.CCOCC.O=C(O)C(=CO)C(=O)O,252.31,2.3,104.06,3,4 +4,0,CC(=O)O.CC=O.CCC.NCC(=O)O,223.27,0.74,117.69,3,1 +5,0,,0.0,0.0,0.0,0,0 +6,0,CC(=O)O.CCC=O.CCOCCCCC(C)C(=O)O,292.37,2.6,100.9,2,8 +7,0,CC.CCNC(=O)O.O=CO,165.19,1.0,86.63,3,1 +8,0,COCCOCCOC.O=C(O)OCCOCCOCCO.O=CO,374.38,-0.3,150.21,3,14 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,0,,0.0,0.0,0.0,0,0 +11,1,CC(CC(=O)O)C(C)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CCCCOCC.O=C(O)CCCNC(=O)O,249.31,1.94,95.86,3,8 +13,0,CCCCCC.O=CO.O=CO,178.23,1.99,74.6,2,3 +14,0,CCC(=O)O.CCC(=O)O,148.16,0.96,74.6,2,2 +15,0,CCC(=O)O.CCNC(=O)COCCOCC(=O)O,279.29,-0.28,122.16,3,9 +16,0,CCC(=O)NCC(=O)O.CCCCC(=O)O,233.26,0.86,103.7,3,6 +17,0,,0.0,0.0,0.0,0,0 +18,0,CC.CC(=O)O.CCCCCC.O=C(O)CCO,266.38,3.16,94.83,3,5 +19,0,CCCNC(=O)O.O=CO,149.15,0.36,86.63,3,2 +20,0,CC.CCCC(=O)NCC.O.O=CO.O=CO,255.31,0.53,135.2,3,3 +21,0,CCn1cc(C=O)nn1.NCC(=O)O.O=CO,246.22,-1.16,148.4,3,3 +22,0,CC.CC.O.O=CO.O=CO,170.2,0.63,106.1,2,0 +23,0,CC(=O)O.CC(=O)O.COCCOCCCN,253.29,0.18,119.08,3,6 +24,1,O=C(O)CCCCCCCOCCC(=O)O,232.28,1.9,83.83,2,11 +25,0,,0.0,0.0,0.0,0,0 +26,0,C1CCNCC1.CCCN.O=C(O)CCC(=O)O,262.35,1.05,112.65,4,4 +27,0,CCn1nnc(CO)c1C(=O)O.COCC(=O)O,261.23,-0.79,134.77,3,5 +28,1,CCOCCOCCOCC(C(=O)O)C(CC)C(=O)O,292.33,0.87,102.29,2,13 +29,1,CC(=O)NCCC(C(=O)O)C(=O)O,189.17,-0.7,103.7,3,5 +30,0,CC=O.CCCC(=O)O.O=CO,178.18,0.78,91.67,2,2 +31,0,C.Cc1cn(C)nn1.O=CO.O=CO,205.21,0.16,105.31,2,0 +32,0,CC.CC(=O)O.CC(=O)O,150.17,1.21,74.6,2,0 +33,0,C=CC.NC(O)C(C(=O)O)C(=O)O,191.18,-0.76,120.85,4,3 +34,0,C#CCCCCCCCC(=O)O.CCOCCC(=O)O,286.37,2.93,83.83,2,11 +35,0,CCC(=O)O.CCCC=O.CO.O=CO,224.25,0.78,111.9,3,3 +36,0,CCC1(CC)CCNCC1.O=CCCC(=O)O.O=CO,289.37,1.93,103.7,3,5 +37,0,CCCC(=O)CC.O=C(O)CCC(=O)O,218.25,1.7,91.67,2,6 +38,0,CC.CC(C(=O)O)C(C)C(=O)O,176.21,1.45,74.6,2,3 +39,0,CCn1cc(CCC(=O)O)nn1.O=CCOCCOCCO.O=CO,363.37,-0.77,161.07,3,11 +40,0,CCC(=O)O.CCC1=CC(OCCOCC(=O)O)CC=C1,300.35,2.25,93.06,2,8 +41,0,CC(=O)O.CC=O.NCCCCCC(=O)O,235.28,0.89,117.69,3,5 +42,0,CCC(=O)O.CCC(=O)O.CCN,193.24,0.93,100.62,3,2 +43,0,CC.CCOCCNC(=O)CCC(=O)O.CCOCCOCC(=O)O,367.44,1.15,131.39,3,13 +44,0,CCOCCO.N.O=CO.O=CO,199.2,-0.42,139.06,4,3 +45,0,CC.CCC(C(=O)O)C(=O)O,162.18,1.21,74.6,2,3 +46,0,NCCN.NCO.O=CCCNCCC(=O)O.O=CO,298.34,-2.86,201.99,7,7 +47,1,CCCCCC(C)C(CCCCC(=O)O)C(=O)O,258.36,3.55,74.6,2,11 +48,0,CCN.O=C(O)CC(=O)O,149.15,-0.49,100.62,3,2 +49,0,CCC.CCOCCOCC.O=C(O)COCC(=O)O,296.36,1.65,102.29,2,9 +50,0,CCO.O=C(O)CC(=O)O,150.13,-0.46,94.83,3,2 +51,0,C.CCCCC(=O)O.CCCCC(=O)O.N,237.34,3.32,109.6,3,6 +52,0,CC(=O)O.CC(=O)O.CCC,164.2,1.6,74.6,2,0 +53,0,C.CCC(=O)O.CCCC(=O)O,178.23,1.99,74.6,2,3 +54,0,,0.0,0.0,0.0,0,0 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,0,C#CCOCC(OCC(OCCOCC)C(=O)O)C(=O)O.CC,334.37,0.64,111.52,2,13 +57,0,C1COCCO1.O=C(O)NCCOCCOCCOCCNC(=O)O,368.38,-0.4,144.81,4,12 +58,1,NCC(CCCCCOCC(=O)O)C(=O)O,233.26,0.31,109.85,3,10 +59,0,N.O=CCC(=O)O.O=CO,151.12,-0.48,126.67,3,2 +60,0,CC(N)=O.CCC(=O)O.CCCC(=O)O,221.25,0.84,117.69,3,3 +61,0,,0.0,0.0,0.0,0,0 +62,0,CCC(=O)O.O=C(O)CN1CCNCC1,218.25,-0.54,89.87,3,3 +63,0,CC=O.CCCC(=O)O.O=CO,178.18,0.78,91.67,2,2 +64,0,CC(=O)O.CCCCCCCC(=O)O.CCCCN,277.4,3.27,100.62,3,8 +65,0,CC.CC(=O)O.CC(=O)O,150.17,1.21,74.6,2,0 +66,0,CCC(CC=O)n1cc(CCC(=O)O)nn1.O=CO,271.27,0.54,122.38,2,7 +67,0,C.C.C.CC.O=CO.O=CO,170.25,2.34,74.6,2,0 +68,0,CC.CC(=CC(=O)O)C(=O)O,160.17,1.13,74.6,2,2 +69,1,O=C(O)C1CCC1C(=O)O,144.13,0.18,74.6,2,2 +70,0,CCCC(=O)NCC(C(=O)O)C(=O)O.CN,234.25,-0.74,129.72,4,6 +71,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +72,0,,0.0,0.0,0.0,0,0 +73,0,C.CC(=O)O.O.O=C(O)CO,170.16,-1.03,126.33,3,1 +74,0,C.COCCOCCOC.O.O=C(O)N1CCN(C(=O)O)CC1,342.39,0.07,140.27,2,6 +75,0,C.C.CC(=O)O.Cc1cc(O)c(C(=O)O)cc1C,258.31,3.07,94.83,3,1 +76,0,CC(=O)O.CCN(CCCC(=O)O)C(=O)CCC=O,275.3,0.77,111.98,2,8 +77,0,CC.N.O=C(O)CC(=O)O,151.16,0.73,109.6,3,2 +78,0,CCCC(=O)O.CCCCCC(=O)O,204.27,2.52,74.6,2,6 +79,0,C.C.CC.O=CO.O=CO,154.21,1.7,74.6,2,0 +80,1,NCCC(=C(CC(=O)O)C(=O)O)C1COCCOCCO1,303.31,-0.38,128.31,3,6 +81,0,CC.O=CCCCCC(=O)O.O=CO,206.24,1.56,91.67,2,5 +82,0,CC(=O)O.CC(=O)O.NCC=O,179.17,-0.67,117.69,3,1 +83,0,CCCC.O=CCCCCCCC(=O)O.O=CO,262.35,3.12,91.67,2,8 +84,0,CC(=O)O.CCOCCOCCOCCC(=O)O,266.29,0.62,102.29,2,10 +85,0,CCC(CC(=O)O)C(=O)O.N,163.17,0.73,109.6,3,4 +86,0,C.CC.COCC(=O)O.NC(=O)CC(=O)O,239.27,0.33,126.92,3,4 +87,0,CCCN.O=C(O)NCCO.O=CO,210.23,-0.7,132.88,5,3 +88,1,O=C(O)C#CN1CCN(CC2OCC2OCC(=O)O)CC1,298.3,-1.48,99.54,2,5 +89,0,C.CCN.O=C(O)CC(=O)O,165.19,0.15,100.62,3,2 +90,0,CCOCCC(=O)O.NCC(=O)O,193.2,-0.47,109.85,3,5 +91,1,NCCOCCNC(C(=O)O)C1(CC(=O)O)CCNCC1,303.36,-1.15,133.91,5,10 +92,0,O=C(O)CCC(=O)O.c1nn2cc1CCCCCC2,268.31,1.94,92.42,2,3 +93,0,C.O=C(O)C#CCCC(=O)O,158.15,0.58,74.6,2,2 +94,0,C.CCNCC.CN.O=C(O)CCC(=O)O,238.33,0.76,112.65,4,5 +95,0,CCCNCC(=O)O.CCN(C)N=CC(=O)O,247.29,0.08,102.23,3,7 +96,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +97,0,CC(=O)O.O=CCNCCO.O=CO,209.2,-1.44,123.93,4,4 +98,0,C.C.CC(CC(=O)O)C(=O)O,164.2,1.45,74.6,2,3 +99,0,CC.CC1CO1.NC(=O)O.O.O=CO,213.23,-0.07,144.65,3,0 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_000329_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_000329_final.json new file mode 100644 index 0000000000000000000000000000000000000000..41b17b651a1f86eba242b3d363b5072ea0a0f83d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_000329_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CCCCCC.COO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O2", + "mw": 150.26, + "polararea": 29.46, + "xlogp": 3.33, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "COCCCCC(OC)C(CO)CNC(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO4", + "mw": 249.35, + "polararea": 70.95, + "xlogp": 0.35, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CCC(C(C)O)C(C)NC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO", + "mw": 161.29, + "polararea": 32.26, + "xlogp": 1.64, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCCCOCC(CCOC)(OCCOC)C(COCC)OC.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H40O7", + "mw": 368.51, + "polararea": 86.88, + "xlogp": 1.86, + "heavycnt": 25, + "hbonddonor": 0, + "hbondacc": 6, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "COCCC(C)CC12CC3(C)CN1CCC32.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C14H28N2O", + "mw": 240.39, + "polararea": 47.47, + "xlogp": 2.7, + "heavycnt": 17, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.CCC(=O)C(CC)CCO.N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO2", + "mw": 177.29, + "polararea": 72.3, + "xlogp": 2.17, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CNC1C2CCNC21OC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O", + "mw": 142.2, + "polararea": 33.29, + "xlogp": -0.46, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.CC1CCC2CC23CC=CC2(CC2)N(O1)C(=O)C3", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H25NO2", + "mw": 263.38, + "polararea": 29.54, + "xlogp": 3.45, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "CCCOC(=O)CCC(O)C(C)(C)C(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26O3", + "mw": 230.35, + "polararea": 46.53, + "xlogp": 2.76, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCCCCCCN(C)CC.O=CC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H29NO2", + "mw": 231.38, + "polararea": 37.38, + "xlogp": 2.93, + "heavycnt": 16, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 18, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.C=C1CCC23CC2(C)N13", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H15N", + "mw": 137.23, + "polararea": 3.01, + "xlogp": 2.15, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.CC=CC1(CC)C(CC)N1CCCC(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H33N", + "mw": 239.45, + "polararea": 3.01, + "xlogp": 4.88, + "heavycnt": 17, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 7 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.C.COC(N)CCCCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24N2O", + "mw": 164.29, + "polararea": 61.27, + "xlogp": 1.32, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 23, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.COCCC(OCCOCCO)C1COCCOCCOCCO1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H36O8", + "mw": 368.47, + "polararea": 84.84, + "xlogp": 0.5, + "heavycnt": 25, + "hbonddonor": 1, + "hbondacc": 8, + "rotbonds": 10 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "NCCOCCCCC(OCC=O)OOCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 97.08, + "xlogp": -0.18, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CC(O)C(C)OCN.N.N=C=O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17N3O3", + "mw": 179.22, + "polararea": 131.4, + "xlogp": -0.25, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C=CC=C(N=C)NC(C)C(CC)NC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3", + "mw": 195.31, + "polararea": 36.42, + "xlogp": 1.69, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.C.CC(C)C(C)CCN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25N", + "mw": 147.31, + "polararea": 26.02, + "xlogp": 2.9, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CCOC1CC2CCCCCC2C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O", + "mw": 182.31, + "polararea": 9.23, + "xlogp": 3.38, + "heavycnt": 13, + "hbonddonor": 0, + "hbondacc": 1, + "rotbonds": 2 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "C=C(C(CO)CC(C)CCC=O)N(C)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO3", + "mw": 215.29, + "polararea": 60.77, + "xlogp": 1.43, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "C.CCOCCOCCCOC(CCN)CCOCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H35NO4", + "mw": 293.45, + "polararea": 62.94, + "xlogp": 2.23, + "heavycnt": 20, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "CCC.CCCCCOC=C=NOCC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25NO2", + "mw": 215.34, + "polararea": 30.82, + "xlogp": 3.74, + "heavycnt": 15, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "C.CCN(C)CC(CN)OO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H22N2O3", + "mw": 182.26, + "polararea": 90.22, + "xlogp": -0.43, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CC#CCCC1C2CN(CCNC(=O)CNCC)CC12C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H29N3O", + "mw": 291.44, + "polararea": 44.37, + "xlogp": 1.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CCCCC1(C)C(O)C1CN", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO", + "mw": 157.26, + "polararea": 46.25, + "xlogp": 1.13, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "COCCOCCC(C)C1(O)CCCC(C)C1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O3", + "mw": 258.4, + "polararea": 38.69, + "xlogp": 2.86, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NNC(=CCCO)N=S", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13N3OS", + "mw": 163.25, + "polararea": 70.64, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CCCOCC(N)C(COCCCCCO)OCCC", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H33NO4", + "mw": 291.43, + "polararea": 73.94, + "xlogp": 1.71, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "C.C.C.CN=CNN.CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H23N3O", + "mw": 153.27, + "polararea": 70.64, + "xlogp": 0.62, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.C.CO.COC1NCCCCCNC1N", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H31N3O2", + "mw": 237.39, + "polararea": 79.54, + "xlogp": 0.49, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "C.C.CCOC.COC.N.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H27NO3", + "mw": 173.3, + "polararea": 84.96, + "xlogp": 1.52, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.CCOC(CO)C(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H28O2", + "mw": 180.33, + "polararea": 29.46, + "xlogp": 2.95, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.C=NC(=CC=CC)C(C)C1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2", + "mw": 222.38, + "polararea": 24.39, + "xlogp": 3.42, + "heavycnt": 16, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C.C.C=C(CCC)NC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25N", + "mw": 147.31, + "polararea": 12.03, + "xlogp": 3.43, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.C.CCC1CC(NC)C1CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H27N", + "mw": 173.34, + "polararea": 12.03, + "xlogp": 3.3, + "heavycnt": 12, + "hbonddonor": 1, + "hbondacc": 1, + "rotbonds": 3 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C.CCC1CCC2COCC3=C(CCCC31)CCO2", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H30O2", + "mw": 266.42, + "polararea": 18.46, + "xlogp": 4.34, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.CCC=C(C)CC(C)CC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24", + "mw": 156.31, + "polararea": 0.0, + "xlogp": 4.42, + "heavycnt": 11, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 4 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "C.CCC(C)(C)C(C)(C)C", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H24", + "mw": 144.3, + "polararea": 0.0, + "xlogp": 4.1, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 1 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "C.CCCC(C)(CO)OC", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O2", + "mw": 148.25, + "polararea": 29.46, + "xlogp": 1.82, + "heavycnt": 10, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CC1=CC1OCC(C)(C)CO", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O2", + "mw": 156.22, + "polararea": 29.46, + "xlogp": 1.35, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.CN(CCCCCCNC(=O)C=O)C(=O)C=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 83.55, + "xlogp": 0.16, + "heavycnt": 18, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "C.C=C(OCC)C(=CC)OC(CC)C(=O)OCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O5", + "mw": 274.36, + "polararea": 64.99, + "xlogp": 2.41, + "heavycnt": 19, + "hbonddonor": 1, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "C.C.CCC(C)C(CCN)CCO.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H31NO2", + "mw": 209.37, + "polararea": 77.75, + "xlogp": 1.83, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C.CC(=O)CCCC(=O)NCCN.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22N2O3", + "mw": 206.29, + "polararea": 103.69, + "xlogp": -0.37, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CCC(OCCOC)=C(C)N", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO2", + "mw": 159.23, + "polararea": 44.48, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "CCCN1CCC(C)C2=C(N)C3C4CCN(C=C2)C31OC4", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H27N3O", + "mw": 289.42, + "polararea": 41.73, + "xlogp": 2.1, + "heavycnt": 21, + "hbonddonor": 1, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.CCC(O)N=NC(C)=CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C7H17N3O", + "mw": 159.23, + "polararea": 70.97, + "xlogp": 1.62, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 0, + "smiles": "CN1CCC2=NOCC3=S4(C)=C(C=CC=C24)C(C3)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C15H20N2OS", + "mw": 276.4, + "polararea": 24.83, + "xlogp": 1.96, + "heavycnt": 19, + "hbonddonor": 0, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "COC1=c2c(=O)c3cn4n(cc2cc3-4)CCC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H12N2O2", + "mw": 228.25, + "polararea": 36.16, + "xlogp": 0.94, + "heavycnt": 17, + "hbonddonor": 0, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C=CC(C)C(C)CC(C)C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20", + "mw": 140.27, + "polararea": 0.0, + "xlogp": 3.49, + "heavycnt": 10, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "C.C=C(C(C)OC)N(CC)C(=O)CS", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO2S", + "mw": 219.35, + "polararea": 29.54, + "xlogp": 1.95, + "heavycnt": 14, + "hbonddonor": 1, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.COC(C)C(O)C(O)CN", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO3", + "mw": 165.23, + "polararea": 75.71, + "xlogp": -0.66, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CNC(C)=CC1C(C)C1C1(O)CN1.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C10H20N2O2", + "mw": 200.28, + "polararea": 85.7, + "xlogp": -0.54, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_000329_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_000329_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..dd9068b5e655429d98d1275f169737435fece0fc --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_000329_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,0,,0.0,0.0,0.0,0,0 +2,0,C.CCCCCC.COO,150.26,3.33,29.46,1,3 +3,0,COCCCCC(OC)C(CO)CNC(C)O,249.35,0.35,70.95,3,11 +4,0,,0.0,0.0,0.0,0,0 +5,0,,0.0,0.0,0.0,0,0 +6,0,,0.0,0.0,0.0,0,0 +7,0,C.CCC(C(C)O)C(C)NC,161.29,1.64,32.26,2,4 +8,0,CCCCCOCC(CCOC)(OCCOC)C(COCC)OC.O,368.51,1.86,86.88,0,18 +9,0,,0.0,0.0,0.0,0,0 +10,0,,0.0,0.0,0.0,0,0 +11,0,,0.0,0.0,0.0,0,0 +12,0,COCCC(C)CC12CC3(C)CN1CCC32.N,240.39,2.7,47.47,1,5 +13,0,C.CCC(=O)C(CC)CCO.N,177.29,2.17,72.3,2,5 +14,0,CNC1C2CCNC21OC,142.2,-0.46,33.29,2,2 +15,0,C.CC1CCC2CC23CC=CC2(CC2)N(O1)C(=O)C3,263.38,3.45,29.54,0,0 +16,0,CCCOC(=O)CCC(O)C(C)(C)C(C)C,230.35,2.76,46.53,1,7 +17,0,C.CCCCCCCN(C)CC.O=CC=O,231.38,2.93,37.38,0,8 +18,0,,0.0,0.0,0.0,0,0 +19,0,C.C=C1CCC23CC2(C)N13,137.23,2.15,3.01,0,0 +20,0,C.CC=CC1(CC)C(CC)N1CCCC(C)C,239.45,4.88,3.01,0,7 +21,0,,0.0,0.0,0.0,0,0 +22,0,C.C.COC(N)CCCCN,164.29,1.32,61.27,2,5 +23,0,,0.0,0.0,0.0,0,0 +24,0,,0.0,0.0,0.0,0,0 +25,0,C.COCCC(OCCOCCO)C1COCCOCCOCCO1,368.47,0.5,84.84,1,10 +26,1,NCCOCCCCC(OCC=O)OOCC=O,263.29,-0.18,97.08,1,14 +27,0,,0.0,0.0,0.0,0,0 +28,0,,0.0,0.0,0.0,0,0 +29,0,,0.0,0.0,0.0,0,0 +30,0,CC(O)C(C)OCN.N.N=C=O,179.22,-0.25,131.4,4,3 +31,0,C=CC=C(N=C)NC(C)C(CC)NC,195.31,1.69,36.42,2,7 +32,0,C.C.CC(C)C(C)CCN,147.31,2.9,26.02,1,3 +33,0,CCOC1CC2CCCCCC2C1,182.31,3.38,9.23,0,2 +34,0,,0.0,0.0,0.0,0,0 +35,0,C=C(C(CO)CC(C)CCC=O)N(C)O,215.29,1.43,60.77,2,8 +36,0,C.CCOCCOCCCOC(CCN)CCOCC,293.45,2.23,62.94,1,15 +37,0,CCC.CCCCCOC=C=NOCC,215.34,3.74,30.82,0,7 +38,0,C.CCN(C)CC(CN)OO.O,182.26,-0.43,90.22,2,5 +39,0,,0.0,0.0,0.0,0,0 +40,0,CC#CCCC1C2CN(CCNC(=O)CNCC)CC12C,291.44,1.08,44.37,2,8 +41,0,,0.0,0.0,0.0,0,0 +42,0,,0.0,0.0,0.0,0,0 +43,0,,0.0,0.0,0.0,0,0 +44,0,,0.0,0.0,0.0,0,0 +45,0,CCCCC1(C)C(O)C1CN,157.26,1.13,46.25,2,4 +46,0,,0.0,0.0,0.0,0,0 +47,0,COCCOCCC(C)C1(O)CCCC(C)C1C,258.4,2.86,38.69,1,7 +48,0,C.NNC(=CCCO)N=S,163.25,0.04,70.64,3,4 +49,0,CCCOCC(N)C(COCCCCCO)OCCC,291.43,1.71,73.94,2,15 +50,0,C.C.C.CN=CNN.CO,153.27,0.62,70.64,3,1 +51,0,C.C.CO.COC1NCCCCCNC1N,237.39,0.49,79.54,4,1 +52,0,C.C.CCOC.COC.N.O,173.3,1.52,84.96,1,1 +53,0,C.C.C.CCOC(CO)C(C)C,180.33,2.95,29.46,1,4 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,0,,0.0,0.0,0.0,0,0 +57,0,,0.0,0.0,0.0,0,0 +58,0,C.C=NC(=CC=CC)C(C)C1CCNCC1,222.38,3.42,24.39,1,4 +59,0,C.C.C.C=C(CCC)NC,147.31,3.43,12.03,1,3 +60,0,,0.0,0.0,0.0,0,0 +61,0,,0.0,0.0,0.0,0,0 +62,0,,0.0,0.0,0.0,0,0 +63,0,C.C.CCC1CC(NC)C1CC,173.34,3.3,12.03,1,3 +64,0,C.CCC1CCC2COCC3=C(CCCC31)CCO2,266.42,4.34,18.46,0,1 +65,0,,0.0,0.0,0.0,0,0 +66,0,,0.0,0.0,0.0,0,0 +67,0,C.CCC=C(C)CC(C)CC,156.31,4.42,0.0,0,4 +68,0,,0.0,0.0,0.0,0,0 +69,0,C.CCC(C)(C)C(C)(C)C,144.3,4.1,0.0,0,1 +70,0,,0.0,0.0,0.0,0,0 +71,0,C.CCCC(C)(CO)OC,148.25,1.82,29.46,1,4 +72,0,,0.0,0.0,0.0,0,0 +73,0,CC1=CC1OCC(C)(C)CO,156.22,1.35,29.46,1,4 +74,0,,0.0,0.0,0.0,0,0 +75,0,C.CN(CCCCCCNC(=O)C=O)C(=O)C=O,258.32,0.16,83.55,1,9 +76,0,C.C=C(OCC)C(=CC)OC(CC)C(=O)OCCO,274.36,2.41,64.99,1,9 +77,0,,0.0,0.0,0.0,0,0 +78,0,C.C.CCC(C)C(CCN)CCO.O,209.37,1.83,77.75,2,6 +79,0,,0.0,0.0,0.0,0,0 +80,0,,0.0,0.0,0.0,0,0 +81,0,C.CC(=O)CCCC(=O)NCCN.O,206.29,-0.37,103.69,2,6 +82,0,,0.0,0.0,0.0,0,0 +83,0,,0.0,0.0,0.0,0,0 +84,0,,0.0,0.0,0.0,0,0 +85,0,CCC(OCCOC)=C(C)N,159.23,1.25,44.48,1,5 +86,0,,0.0,0.0,0.0,0,0 +87,0,,0.0,0.0,0.0,0,0 +88,0,CCCN1CCC(C)C2=C(N)C3C4CCN(C=C2)C31OC4,289.42,2.1,41.73,1,2 +89,0,C.CCC(O)N=NC(C)=CN,159.23,1.62,70.97,2,3 +90,0,,0.0,0.0,0.0,0,0 +91,0,,0.0,0.0,0.0,0,0 +92,0,CN1CCC2=NOCC3=S4(C)=C(C=CC=C24)C(C3)C1,276.4,1.96,24.83,0,0 +93,0,,0.0,0.0,0.0,0,0 +94,0,,0.0,0.0,0.0,0,0 +95,0,COC1=c2c(=O)c3cn4n(cc2cc3-4)CCC1,228.25,0.94,36.16,0,1 +96,0,C=CC(C)C(C)CC(C)C,140.27,3.49,0.0,0,4 +97,0,C.C=C(C(C)OC)N(CC)C(=O)CS,219.35,1.95,29.54,1,5 +98,0,C.COC(C)C(O)C(O)CN,165.23,-0.66,75.71,3,4 +99,0,CNC(C)=CC1C(C)C1C1(O)CN1.O,200.28,-0.54,85.7,3,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_051802_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_051802_final.json new file mode 100644 index 0000000000000000000000000000000000000000..ddf7fedab6c870d26de042c7353f1663e8a6edb0 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_051802_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCC(C(=O)O)(C(=O)O)C(C)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)OC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O7", + "mw": 354.36, + "polararea": 128.07, + "xlogp": 0.86, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.4, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCOCCN(CCOCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 116.53, + "xlogp": -1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 105.09, + "xlogp": 1.51, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCN(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCNCCNCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O4", + "mw": 274.36, + "polararea": 98.66, + "xlogp": 0.92, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 106.86, + "xlogp": -0.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO6", + "mw": 329.39, + "polararea": 116.09, + "xlogp": 1.39, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 134.55, + "xlogp": -0.04, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 104.06, + "xlogp": -0.34, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 118.44, + "xlogp": 0.12, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O5", + "mw": 200.19, + "polararea": 91.67, + "xlogp": 0.7, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_051802_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_051802_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..22f6471d46a46b868493d108d8484cc03e217af7 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_051802_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,CCCN(CCCC(=O)O)CCCC(=O)O,231.29,1.43,77.84,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,CCCC(C(=O)O)(C(=O)O)C(C)CO,204.22,0.57,94.83,3,6 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C(C)OC(CO)C(=O)O,220.22,-0.05,104.06,3,7 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O,366.41,0.8,120.75,2,17 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,CCC(CCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,6 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O,354.36,0.86,128.07,2,13 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O,231.2,-0.4,120.77,3,6 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,O=C(O)CCOCCN(CCOCCO)CC(=O)O,279.29,-1.13,116.53,3,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O,319.4,1.51,105.09,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CCN(C)C(CCCCC(=O)O)C(=O)O,217.26,1.04,77.84,2,8 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,CCCCCNCCNCCCC(C(=O)O)C(=O)O,274.36,0.92,98.66,4,13 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC,233.26,-0.09,106.86,4,7 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO,329.39,1.39,116.09,4,14 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O,365.42,-0.04,134.55,4,18 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(O)C(=O)O,192.17,-0.34,104.06,3,7 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN,255.27,0.12,118.44,3,7 +91,1,C=C(C)C(CC(=O)O)CC(=O)C(=O)O,200.19,0.7,91.67,2,6 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCC(CC)C(C(=O)O)C(C)(C)C(=O)O,216.28,2.23,74.6,2,6 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_053103_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_053103_final.json new file mode 100644 index 0000000000000000000000000000000000000000..ddf7fedab6c870d26de042c7353f1663e8a6edb0 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_053103_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCC(C(=O)O)(C(=O)O)C(C)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)OC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O7", + "mw": 354.36, + "polararea": 128.07, + "xlogp": 0.86, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.4, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCOCCN(CCOCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 116.53, + "xlogp": -1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 105.09, + "xlogp": 1.51, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCN(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCNCCNCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O4", + "mw": 274.36, + "polararea": 98.66, + "xlogp": 0.92, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 106.86, + "xlogp": -0.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO6", + "mw": 329.39, + "polararea": 116.09, + "xlogp": 1.39, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 134.55, + "xlogp": -0.04, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 104.06, + "xlogp": -0.34, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 118.44, + "xlogp": 0.12, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O5", + "mw": 200.19, + "polararea": 91.67, + "xlogp": 0.7, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_053103_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_053103_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..22f6471d46a46b868493d108d8484cc03e217af7 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_053103_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,CCCN(CCCC(=O)O)CCCC(=O)O,231.29,1.43,77.84,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,CCCC(C(=O)O)(C(=O)O)C(C)CO,204.22,0.57,94.83,3,6 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C(C)OC(CO)C(=O)O,220.22,-0.05,104.06,3,7 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O,366.41,0.8,120.75,2,17 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,CCC(CCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,6 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O,354.36,0.86,128.07,2,13 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O,231.2,-0.4,120.77,3,6 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,O=C(O)CCOCCN(CCOCCO)CC(=O)O,279.29,-1.13,116.53,3,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O,319.4,1.51,105.09,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CCN(C)C(CCCCC(=O)O)C(=O)O,217.26,1.04,77.84,2,8 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,CCCCCNCCNCCCC(C(=O)O)C(=O)O,274.36,0.92,98.66,4,13 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC,233.26,-0.09,106.86,4,7 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO,329.39,1.39,116.09,4,14 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O,365.42,-0.04,134.55,4,18 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(O)C(=O)O,192.17,-0.34,104.06,3,7 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN,255.27,0.12,118.44,3,7 +91,1,C=C(C)C(CC(=O)O)CC(=O)C(=O)O,200.19,0.7,91.67,2,6 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCC(CC)C(C(=O)O)C(C)(C)C(=O)O,216.28,2.23,74.6,2,6 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_053812_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_053812_final.json new file mode 100644 index 0000000000000000000000000000000000000000..ddf7fedab6c870d26de042c7353f1663e8a6edb0 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_053812_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCC(C(=O)O)(C(=O)O)C(C)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)OC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O7", + "mw": 354.36, + "polararea": 128.07, + "xlogp": 0.86, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.4, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCOCCN(CCOCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 116.53, + "xlogp": -1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 105.09, + "xlogp": 1.51, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCN(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCNCCNCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O4", + "mw": 274.36, + "polararea": 98.66, + "xlogp": 0.92, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 106.86, + "xlogp": -0.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO6", + "mw": 329.39, + "polararea": 116.09, + "xlogp": 1.39, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 134.55, + "xlogp": -0.04, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 104.06, + "xlogp": -0.34, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 118.44, + "xlogp": 0.12, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O5", + "mw": 200.19, + "polararea": 91.67, + "xlogp": 0.7, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_053812_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_053812_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..22f6471d46a46b868493d108d8484cc03e217af7 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_053812_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,CCCN(CCCC(=O)O)CCCC(=O)O,231.29,1.43,77.84,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,CCCC(C(=O)O)(C(=O)O)C(C)CO,204.22,0.57,94.83,3,6 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C(C)OC(CO)C(=O)O,220.22,-0.05,104.06,3,7 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O,366.41,0.8,120.75,2,17 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,CCC(CCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,6 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O,354.36,0.86,128.07,2,13 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O,231.2,-0.4,120.77,3,6 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,O=C(O)CCOCCN(CCOCCO)CC(=O)O,279.29,-1.13,116.53,3,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O,319.4,1.51,105.09,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CCN(C)C(CCCCC(=O)O)C(=O)O,217.26,1.04,77.84,2,8 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,CCCCCNCCNCCCC(C(=O)O)C(=O)O,274.36,0.92,98.66,4,13 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC,233.26,-0.09,106.86,4,7 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO,329.39,1.39,116.09,4,14 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O,365.42,-0.04,134.55,4,18 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(O)C(=O)O,192.17,-0.34,104.06,3,7 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN,255.27,0.12,118.44,3,7 +91,1,C=C(C)C(CC(=O)O)CC(=O)C(=O)O,200.19,0.7,91.67,2,6 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCC(CC)C(C(=O)O)C(C)(C)C(=O)O,216.28,2.23,74.6,2,6 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_054258_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_054258_final.json new file mode 100644 index 0000000000000000000000000000000000000000..ddf7fedab6c870d26de042c7353f1663e8a6edb0 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_054258_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCC(C(=O)O)(C(=O)O)C(C)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)OC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O7", + "mw": 354.36, + "polararea": 128.07, + "xlogp": 0.86, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.4, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCOCCN(CCOCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 116.53, + "xlogp": -1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 105.09, + "xlogp": 1.51, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCN(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCNCCNCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O4", + "mw": 274.36, + "polararea": 98.66, + "xlogp": 0.92, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 106.86, + "xlogp": -0.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO6", + "mw": 329.39, + "polararea": 116.09, + "xlogp": 1.39, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 134.55, + "xlogp": -0.04, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 104.06, + "xlogp": -0.34, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 118.44, + "xlogp": 0.12, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O5", + "mw": 200.19, + "polararea": 91.67, + "xlogp": 0.7, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_054258_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_054258_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..22f6471d46a46b868493d108d8484cc03e217af7 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_054258_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,CCCN(CCCC(=O)O)CCCC(=O)O,231.29,1.43,77.84,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,CCCC(C(=O)O)(C(=O)O)C(C)CO,204.22,0.57,94.83,3,6 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C(C)OC(CO)C(=O)O,220.22,-0.05,104.06,3,7 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O,366.41,0.8,120.75,2,17 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,CCC(CCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,6 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O,354.36,0.86,128.07,2,13 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O,231.2,-0.4,120.77,3,6 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,O=C(O)CCOCCN(CCOCCO)CC(=O)O,279.29,-1.13,116.53,3,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O,319.4,1.51,105.09,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CCN(C)C(CCCCC(=O)O)C(=O)O,217.26,1.04,77.84,2,8 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,CCCCCNCCNCCCC(C(=O)O)C(=O)O,274.36,0.92,98.66,4,13 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC,233.26,-0.09,106.86,4,7 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO,329.39,1.39,116.09,4,14 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O,365.42,-0.04,134.55,4,18 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(O)C(=O)O,192.17,-0.34,104.06,3,7 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN,255.27,0.12,118.44,3,7 +91,1,C=C(C)C(CC(=O)O)CC(=O)C(=O)O,200.19,0.7,91.67,2,6 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCC(CC)C(C(=O)O)C(C)(C)C(=O)O,216.28,2.23,74.6,2,6 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_055830_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_055830_final.json new file mode 100644 index 0000000000000000000000000000000000000000..ddf7fedab6c870d26de042c7353f1663e8a6edb0 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_055830_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCN(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCC(C(=O)O)(C(=O)O)C(C)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)OC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O7", + "mw": 354.36, + "polararea": 128.07, + "xlogp": 0.86, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.4, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCOCCN(CCOCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 116.53, + "xlogp": -1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 105.09, + "xlogp": 1.51, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCN(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCNCCNCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O4", + "mw": 274.36, + "polararea": 98.66, + "xlogp": 0.92, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 106.86, + "xlogp": -0.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO6", + "mw": 329.39, + "polararea": 116.09, + "xlogp": 1.39, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 134.55, + "xlogp": -0.04, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 104.06, + "xlogp": -0.34, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 118.44, + "xlogp": 0.12, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O5", + "mw": 200.19, + "polararea": 91.67, + "xlogp": 0.7, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_055830_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_055830_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..22f6471d46a46b868493d108d8484cc03e217af7 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_055830_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,CCCN(CCCC(=O)O)CCCC(=O)O,231.29,1.43,77.84,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,CCCC(C(=O)O)(C(=O)O)C(C)CO,204.22,0.57,94.83,3,6 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C(C)OC(CO)C(=O)O,220.22,-0.05,104.06,3,7 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O,366.41,0.8,120.75,2,17 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,CCC(CCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,6 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O,354.36,0.86,128.07,2,13 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O,231.2,-0.4,120.77,3,6 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,O=C(O)CCOCCN(CCOCCO)CC(=O)O,279.29,-1.13,116.53,3,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O,319.4,1.51,105.09,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CCN(C)C(CCCCC(=O)O)C(=O)O,217.26,1.04,77.84,2,8 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,CCCCCNCCNCCCC(C(=O)O)C(=O)O,274.36,0.92,98.66,4,13 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC,233.26,-0.09,106.86,4,7 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO,329.39,1.39,116.09,4,14 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O,365.42,-0.04,134.55,4,18 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(O)C(=O)O,192.17,-0.34,104.06,3,7 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN,255.27,0.12,118.44,3,7 +91,1,C=C(C)C(CC(=O)O)CC(=O)C(=O)O,200.19,0.7,91.67,2,6 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCC(CC)C(C(=O)O)C(C)(C)C(=O)O,216.28,2.23,74.6,2,6 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_063130_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_063130_final.json new file mode 100644 index 0000000000000000000000000000000000000000..cac12d67defe84177c7f392f7511470cd8944b68 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_063130_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 3.06, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCC(C(=O)O)(C(=O)O)C(C)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)OC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O7", + "mw": 354.36, + "polararea": 128.07, + "xlogp": 0.86, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.4, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCOCCN(CCOCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 116.53, + "xlogp": -1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 105.09, + "xlogp": 1.51, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCN(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCNCCNCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O4", + "mw": 274.36, + "polararea": 98.66, + "xlogp": 0.92, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 106.86, + "xlogp": -0.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO6", + "mw": 329.39, + "polararea": 116.09, + "xlogp": 1.39, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 134.55, + "xlogp": -0.04, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1nnn(C(C)C)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19N3O4", + "mw": 269.3, + "polararea": 105.31, + "xlogp": 1.59, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 104.06, + "xlogp": -0.34, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 118.44, + "xlogp": 0.12, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O5", + "mw": 200.19, + "polararea": 91.67, + "xlogp": 0.7, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_063130_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_063130_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..d6fed2d49182fb236dceed8cb90c8b49f1b81290 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_063130_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,O=C(O)CCCCCCCCCCC(=O)O,230.3,3.06,74.6,2,11 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,CCCC(C(=O)O)(C(=O)O)C(C)CO,204.22,0.57,94.83,3,6 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C(C)OC(CO)C(=O)O,220.22,-0.05,104.06,3,7 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O,366.41,0.8,120.75,2,17 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,CCC(CCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,6 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O,354.36,0.86,128.07,2,13 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O,231.2,-0.4,120.77,3,6 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,O=C(O)CCOCCN(CCOCCO)CC(=O)O,279.29,-1.13,116.53,3,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O,319.4,1.51,105.09,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CCN(C)C(CCCCC(=O)O)C(=O)O,217.26,1.04,77.84,2,8 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,CCCCCNCCNCCCC(C(=O)O)C(=O)O,274.36,0.92,98.66,4,13 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC,233.26,-0.09,106.86,4,7 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO,329.39,1.39,116.09,4,14 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O,365.42,-0.04,134.55,4,18 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1nnn(C(C)C)c1C(CCC(=O)O)CC(=O)O,269.3,1.59,105.31,2,7 +88,1,O=C(O)CCCCOC(O)C(=O)O,192.17,-0.34,104.06,3,7 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN,255.27,0.12,118.44,3,7 +91,1,C=C(C)C(CC(=O)O)CC(=O)C(=O)O,200.19,0.7,91.67,2,6 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCC(CC)C(C(=O)O)C(C)(C)C(=O)O,216.28,2.23,74.6,2,6 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_063948_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_063948_final.json new file mode 100644 index 0000000000000000000000000000000000000000..1a63a62f22661591d31ec7d54033d5fabb356d12 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_063948_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 2.55, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 3.06, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 103.86, + "xlogp": 1.78, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCC(C(=O)O)(C(=O)O)C(C)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)OC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(=O)OCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 100.9, + "xlogp": 0.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O7", + "mw": 354.36, + "polararea": 128.07, + "xlogp": 0.86, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.4, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCOCCN(CCOCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 116.53, + "xlogp": -1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 105.09, + "xlogp": 1.51, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCN(C)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCNCCNCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O4", + "mw": 274.36, + "polararea": 98.66, + "xlogp": 0.92, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 106.86, + "xlogp": -0.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO6", + "mw": 329.39, + "polararea": 116.09, + "xlogp": 1.39, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCNCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -0.93, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 125.32, + "xlogp": 1.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 134.55, + "xlogp": -0.04, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1nnn(C(C)C)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19N3O4", + "mw": 269.3, + "polararea": 105.31, + "xlogp": 1.59, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 104.06, + "xlogp": -0.34, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 118.44, + "xlogp": 0.12, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O5", + "mw": 200.19, + "polararea": 91.67, + "xlogp": 0.7, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 123.93, + "xlogp": 0.86, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_063948_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_063948_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..32c476e5f59d4eb289192ddfb8375be64fbf1f78 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_063948_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O,316.39,2.55,93.06,2,9 +1,1,O=C(O)CCCCCCCCCCC(=O)O,230.3,3.06,74.6,2,11 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,314.43,1.78,103.86,3,11 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,CCCC(C(=O)O)(C(=O)O)C(C)CO,204.22,0.57,94.83,3,6 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C(C)OC(CO)C(=O)O,220.22,-0.05,104.06,3,7 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O,366.41,0.8,120.75,2,17 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,CCC(CCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,6 +22,1,CC(=O)OCCCC(C(=O)O)C(=O)O,204.18,0.12,100.9,2,6 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O,354.36,0.86,128.07,2,13 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O,231.2,-0.4,120.77,3,6 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,O=C(O)CCOCCN(CCOCCO)CC(=O)O,279.29,-1.13,116.53,3,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O,319.4,1.51,105.09,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CCN(C)C(CCCCC(=O)O)C(=O)O,217.26,1.04,77.84,2,8 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,CCCCCNCCNCCCC(C(=O)O)C(=O)O,274.36,0.92,98.66,4,13 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC,233.26,-0.09,106.86,4,7 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO,329.39,1.39,116.09,4,14 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,O=C(O)CCCNCNCC(=O)O,190.2,-0.93,98.66,4,8 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O,361.44,1.24,125.32,4,15 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O,365.42,-0.04,134.55,4,18 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O,246.26,1.14,100.9,2,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1nnn(C(C)C)c1C(CCC(=O)O)CC(=O)O,269.3,1.59,105.31,2,7 +88,1,O=C(O)CCCCOC(O)C(=O)O,192.17,-0.34,104.06,3,7 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN,255.27,0.12,118.44,3,7 +91,1,C=C(C)C(CC(=O)O)CC(=O)C(=O)O,200.19,0.7,91.67,2,6 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCC(CC)C(C(=O)O)C(C)(C)C(=O)O,216.28,2.23,74.6,2,6 +99,1,CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O,303.35,0.86,123.93,4,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_065837_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_065837_final.json new file mode 100644 index 0000000000000000000000000000000000000000..54952a5518814512bfd8ad95bceae3eee8a94d91 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_065837_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "COCCOCCOCC(OCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O9", + "mw": 324.33, + "polararea": 120.75, + "xlogp": -0.37, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "O=C(O)C(O)C(CCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 115.06, + "xlogp": 0.08, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCOC(OCCO)OCCC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O9", + "mw": 296.27, + "polararea": 142.75, + "xlogp": -1.13, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "O=C(O)CCCCCC1C2C(C(=O)O)CCCN(CCO)C12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO5", + "mw": 313.39, + "polararea": 98.07, + "xlogp": 1.42, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "O=C(O)C(=O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 111.9, + "xlogp": -0.89, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCNCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 106.86, + "xlogp": -0.72, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.65, + "xlogp": -1.58, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCOCC(OC(C)OCCOCCOCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O9", + "mw": 352.38, + "polararea": 120.75, + "xlogp": 0.75, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCOCCOCC(CCCO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O7", + "mw": 278.3, + "polararea": 113.29, + "xlogp": 0.21, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(O)CC(=O)O)C(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 115.06, + "xlogp": -0.46, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "COC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC=C(CCC(CC(=O)O)OCCCCCNCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33NO6", + "mw": 359.46, + "polararea": 105.09, + "xlogp": 2.45, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCCCC(OC(C=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.69, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CC.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(C)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "COC(C)C(OC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": -0.18, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(N)OCC(CCOCCOO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO8", + "mw": 281.26, + "polararea": 148.54, + "xlogp": -0.64, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CCCCC1(c2cc(C(=O)O)ccc2COCCC(=O)O)CNC1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 1.93, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CCNCNC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 130.16, + "xlogp": -1.65, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(=NCCOCCOC)N(C=CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 108.66, + "xlogp": 0.83, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.CCN.CCOOCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO7", + "mw": 255.27, + "polararea": 136.15, + "xlogp": -0.09, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 4 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCCCCC(COCC(=O)O)(OCC)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(CC(=O)NCCC(=O)O)C1CCCNC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 115.73, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(COCCOC)OCC(C)(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O8", + "mw": 322.35, + "polararea": 111.52, + "xlogp": 0.78, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCOCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.81, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)=C(OCC(=O)O)c1cccc(CC)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H24O7", + "mw": 352.38, + "polararea": 102.29, + "xlogp": 2.55, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "NC(=O)COCC(OCC(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO8", + "mw": 251.19, + "polararea": 156.38, + "xlogp": -2.6, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCC(C(=O)NC(C)=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.54, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CNC(C=O)CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 103.7, + "xlogp": -0.66, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 111.9, + "xlogp": -0.5, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "COCC(C(=O)O)C(CCN)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 128.31, + "xlogp": -0.83, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "O=C(O)C(O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 115.06, + "xlogp": -2.12, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.C.C.C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O4", + "mw": 156.22, + "polararea": 74.6, + "xlogp": 1.95, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCC(CC(=O)O)N1CCN(CCCCCCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 81.08, + "xlogp": 1.89, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CN=C(C)NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O4", + "mw": 216.24, + "polararea": 98.99, + "xlogp": 0.33, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "COOCCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.38, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CCNC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 89.87, + "xlogp": 1.22, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "NC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "O=C(O)CCCCC(CCCNCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 106.86, + "xlogp": 0.69, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(CC(=O)O)C(C)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CC(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCN(CCN)CCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O5", + "mw": 276.33, + "polararea": 113.09, + "xlogp": -0.01, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCC(C)NCCOCCOC(C(=O)O)C(C)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 123.55, + "xlogp": 0.37, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC(O)C(CC(=O)O)(C(=O)O)C(C)(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 94.83, + "xlogp": 1.35, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(C(=O)O)C1C(O)C1NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 106.86, + "xlogp": -0.67, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "CCCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14N2O4", + "mw": 166.18, + "polararea": 126.64, + "xlogp": -0.32, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCOCOC1CC(C(=O)O)CCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 93.06, + "xlogp": 1.34, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC(=O)O.CCC.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCCOCCOCCOCCCOC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.17, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCCC(CC(C)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCN)(CC(=O)O)OCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.36, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)OC(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNCN(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 89.87, + "xlogp": -0.98, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CCCCOCCN(CCNC(=O)O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O6", + "mw": 306.36, + "polararea": 108.33, + "xlogp": 0.47, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(=O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 131.39, + "xlogp": 0.52, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "O=C(O)COCN1CCC(C(=O)O)CCOCCN2CCC(CC2)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O6", + "mw": 358.44, + "polararea": 99.54, + "xlogp": 0.57, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCC(CCCCC(=O)O)C(CC)CNCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO5", + "mw": 315.41, + "polararea": 103.7, + "xlogp": 2.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "C.COC.COCCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O6", + "mw": 224.25, + "polararea": 93.06, + "xlogp": 0.71, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)COCC=NC(=O)CCCC(CO)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO8", + "mw": 305.28, + "polararea": 153.72, + "xlogp": -1.09, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "O=CC(=O)O.O=CNCCCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO7", + "mw": 221.16, + "polararea": 130.0, + "xlogp": -0.91, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCOC(CNCC(=O)O)C(C=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 112.93, + "xlogp": -1.03, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CNC(=O)CON.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16N2O6", + "mw": 212.2, + "polararea": 138.95, + "xlogp": -1.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C1COCC(C(C(=O)O)C(=O)O)OCCN1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO7", + "mw": 247.2, + "polararea": 122.16, + "xlogp": -1.7, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCC1OC1CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 87.13, + "xlogp": 0.34, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CC1=CC(CCC(=O)O)(C(C)OC(C)C(=O)O)N=C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H19NO5", + "mw": 269.3, + "polararea": 96.19, + "xlogp": 1.5, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "COC(C(=O)O)C(C=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": -0.62, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.CCC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCN(C)CC(CCN)=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 103.86, + "xlogp": 0.53, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)CC(CC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O5", + "mw": 200.19, + "polararea": 91.67, + "xlogp": 0.7, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(C(=O)O)C1(COCCCC(=O)O)OCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O8", + "mw": 278.26, + "polararea": 111.52, + "xlogp": -0.29, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCC(O)NC(C)CC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 123.93, + "xlogp": -0.56, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(=O)N(CC)CCCC(CO)(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.36, + "polararea": 115.14, + "xlogp": 0.95, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_065837_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_065837_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..bd0fc52ae8441442230b70996dcd5e9ce7fcd036 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_065837_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,COCCOCCOCC(OCCOCCC(=O)O)C(=O)O,324.33,-0.37,120.75,2,16 +1,1,O=C(O)C(O)C(CCCCCCO)C(=O)O,234.25,0.08,115.06,4,9 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,1,CCOC(OCCO)OCCC(O)C(C(=O)O)C(=O)O,296.27,-1.13,142.75,4,12 +5,1,O=C(O)CCCCCC1C2C(C(=O)O)CCCN(CCO)C12,313.39,1.42,98.07,3,9 +6,1,O=C(O)C(=O)CCC(CO)C(=O)O,190.15,-0.89,111.9,3,6 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +9,1,CCNCCCC(O)(C(=O)O)C(=O)O,205.21,-0.72,106.86,4,7 +10,1,NC(CC(=O)O)NCC(=O)O,162.14,-1.58,112.65,4,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,1,CCOCC(OC(C)OCCOCCOCCCC(=O)O)C(=O)O,352.38,0.75,120.75,2,17 +13,1,CCOCCOCC(CCCO)C(C(=O)O)C(=O)O,278.3,0.21,113.29,3,12 +14,1,CCC(C(O)CC(=O)O)C(CO)C(=O)O,220.22,-0.46,115.06,4,7 +15,1,CC(C(=O)O)C(O)C(=O)O,148.11,-0.85,94.83,3,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,COC(C)(C(=O)O)C(=O)O,148.11,-0.44,83.83,2,3 +18,1,CC=C(CCC(CC(=O)O)OCCCCCNCCOCC)C(=O)O,359.46,2.45,105.09,3,17 +19,1,CCCCCC(OC(C=O)C(=O)O)C(=O)O,232.23,0.69,100.9,2,9 +20,0,CC.CN.O=CO.O=CO,153.18,0.0,100.62,3,0 +21,1,CC(C)(CCCC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +22,1,COC(C)C(OC)C(C(=O)O)C(=O)O,206.19,-0.18,93.06,2,6 +23,1,CC(N)OCC(CCOCCOO)(C(=O)O)C(=O)O,281.26,-0.64,148.54,4,11 +24,1,CCCCC1(c2cc(C(=O)O)ccc2COCCC(=O)O)CNC1=O,349.38,1.93,112.93,3,10 +25,0,CCNCNC.O.O=CO.O=CO,198.22,-1.65,130.16,4,3 +26,1,CCC(=NCCOCCOC)N(C=CC(=O)O)C(C)C(=O)O,316.35,0.83,108.66,2,11 +27,0,CC(=O)O.CCN.CCOOCC=O.O=CO,255.27,-0.09,136.15,3,4 +28,1,CCCCCCC(COCC(=O)O)(OCC)OCC(=O)O,306.36,1.89,102.29,2,14 +29,1,O=C(O)CCCCCCC(CC(=O)NCCC(=O)O)C1CCCNC1,356.46,2.01,115.73,4,13 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCC(COCCOC)OCC(C)(OCCC(=O)O)C(=O)O,322.35,0.78,111.52,2,14 +33,1,CCOCC(CCOC(=O)O)C(=O)O,206.19,0.81,93.06,2,7 +34,1,CCCOCCOC(C(=O)O)=C(OCC(=O)O)c1cccc(CC)c1,352.38,2.55,102.29,2,12 +35,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +36,1,NC(=O)COCC(OCC(=O)O)C(O)C(=O)O,251.19,-2.6,156.38,4,9 +37,1,CCC(C(=O)NC(C)=O)C(C(=O)O)C(=O)O,231.2,-0.54,120.77,3,5 +38,0,CNC(C=O)CCC(=O)O.O=CO,191.18,-0.66,103.7,3,5 +39,1,CC(C)C(C(=O)O)C(C)C(=O)O,174.2,1.06,74.6,2,4 +40,1,O=C(O)CCC(CO)CC(=O)C(=O)O,204.18,-0.5,111.9,3,7 +41,1,COCC(C(=O)O)C(CCN)OCCOCC(=O)O,279.29,-0.83,128.31,3,12 +42,1,O=C(O)C(O)C(O)C(=O)O,150.09,-2.12,115.06,4,3 +43,0,C.C.C.C.O=CO.O=CO,156.22,1.95,74.6,2,0 +44,1,CCC(CC(=O)O)N1CCN(CCCCCCC(=O)O)CC1,314.43,1.89,81.08,2,11 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CN=C(C)NC(CCC(=O)O)CC(=O)O,216.24,0.33,98.99,3,6 +47,1,COOCCC(C(=O)O)C(C)C(=O)O,206.19,0.38,93.06,2,7 +48,0,CCCC(CC(=O)O)N(CC1CCNC1)C(=O)O,258.32,1.22,89.87,3,7 +49,1,NC(=CC(=O)O)CC(=O)O,145.11,-0.61,100.62,3,3 +50,1,O=C(O)CCCCC(CCCNCCO)C(=O)O,261.32,0.69,106.86,4,12 +51,0,C.CC.O=C(O)CC(=O)O,150.17,1.21,74.6,2,2 +52,1,CC(CC(=O)O)C(C)OCCC(=O)O,204.22,0.98,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(OCC(=O)O)C(=O)O,218.25,1.51,83.83,2,9 +55,1,CC(O)C(CC(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +56,1,CCCCCN(CCN)CCOC(C(=O)O)C(=O)O,276.33,-0.01,113.09,3,12 +57,1,CCC(C)NCCOCCOC(C(=O)O)C(C)OCCOCC(=O)O,365.42,0.37,123.55,3,17 +58,1,CCC(O)C(CC(=O)O)(C(=O)O)C(C)(C)C,232.28,1.35,94.83,3,5 +59,0,CC(C(=O)O)C1C(O)C1NC(=O)O,189.17,-0.67,106.86,4,3 +60,0,CCCN.NC(=O)O.O=CO,166.18,-0.32,126.64,4,1 +61,1,CCOCOC1CC(C(=O)O)CCCC1C(=O)O,260.29,1.34,93.06,2,6 +62,1,CC(N)C(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,4 +63,0,CC(=O)O.CCC.O=CO,150.17,1.21,74.6,2,0 +64,1,CCCOCCOCCOCCCOC(CC(=O)O)CC(=O)O,336.38,1.17,111.52,2,17 +65,1,CCCC(CC(C)CCC(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +66,1,CC(CCN)(CC(=O)O)OCOCC(=O)O,235.24,-0.36,119.08,3,9 +67,1,CC(CC(=O)O)CC(=O)OC(N)C(=O)O,219.19,-0.6,126.92,3,6 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNCN(CC(=O)O)C(C)C(=O)O,190.2,-0.98,89.87,3,6 +70,0,CCCCOCCN(CCNC(=O)O)CCOCC(=O)O,306.36,0.47,108.33,3,14 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(=O)COCC(=O)O,363.41,0.52,131.39,3,16 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,0,O=C(O)COCN1CCC(C(=O)O)CCOCCN2CCC(CC2)C1,358.44,0.57,99.54,2,5 +74,1,CCC(CCCCC(=O)O)C(CC)CNCCC(=O)C(=O)O,315.41,2.32,103.7,3,14 +75,0,C.COC.COCCC(C(=O)O)C(=O)O,224.25,0.71,93.06,2,5 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,O=C(O)COCC=NC(=O)CCCC(CO)C(O)C(=O)O,305.28,-1.09,153.72,4,11 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,O=CC(=O)O.O=CNCCCOC(=O)O,221.16,-0.91,130.0,3,6 +81,1,CCOC(CNCC(=O)O)C(C=O)C(=O)O,233.22,-1.03,112.93,3,9 +82,0,C.CNC(=O)CON.O=CO.O=CO,212.2,-1.34,138.95,4,2 +83,1,O=C1COCC(C(C(=O)O)C(=O)O)OCCN1,247.2,-1.7,122.16,3,3 +84,1,CCC1OC1CC(C(=O)O)C(=O)O,188.18,0.34,87.13,2,5 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,CC1=CC(CCC(=O)O)(C(C)OC(C)C(=O)O)N=C1,269.3,1.5,96.19,2,7 +88,1,COC(C(=O)O)C(C=O)CC(=O)O,190.15,-0.62,100.9,2,6 +89,0,C.CCC.O=C(O)CC(=O)O,164.2,1.6,74.6,2,2 +90,1,CCN(C)CC(CCN)=C(CCC(=O)O)C(=O)O,258.32,0.53,103.86,3,9 +91,1,C=C(C)CC(CC(=O)C(=O)O)C(=O)O,200.19,0.7,91.67,2,6 +92,1,COC(C(=O)O)C1(COCCCC(=O)O)OCCO1,278.26,-0.29,111.52,2,9 +93,0,,0.0,0.0,0.0,0,0 +94,1,CCC(O)NC(C)CC(=O)C(C(=O)O)C(=O)O,247.25,-0.56,123.93,4,8 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(CC(=O)O)C(C)C(=O)O,216.28,2.38,74.6,2,8 +99,1,CCC(=O)N(CC)CCCC(CO)(CC(=O)O)CC(=O)O,303.36,0.95,115.14,3,11 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_073903_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_073903_final.json new file mode 100644 index 0000000000000000000000000000000000000000..b49669e8244b89afe78da3a0b499a945321604a2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_073903_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCN(CCC(C)(C)C(=O)O)C(O)=C(O)C(=CC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO7", + "mw": 317.34, + "polararea": 127.53, + "xlogp": 1.71, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.77, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "C1COCCO1.CCONC(=O)O.O=CO.OCCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO9", + "mw": 301.29, + "polararea": 154.78, + "xlogp": -1.09, + "heavycnt": 20, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 3 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCCN(CCOCCO)CC(O)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO7", + "mw": 321.37, + "polararea": 127.53, + "xlogp": -0.22, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCCC.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O6", + "mw": 194.18, + "polararea": 111.9, + "xlogp": 0.66, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CN(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": -0.52, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)NCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N4O4", + "mw": 204.19, + "polararea": 128.25, + "xlogp": -0.82, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCCCN1CCC(C(=O)O)CC1)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O5", + "mw": 342.44, + "polararea": 98.15, + "xlogp": 1.67, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 13 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)NC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 106.86, + "xlogp": -0.48, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "COCCN(CCO)CCOC(C)(CC(=O)O)c1ccc(C(=O)O)o1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H25NO8", + "mw": 359.38, + "polararea": 129.67, + "xlogp": 0.62, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)C(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CC.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.5, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.83, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCOC(=O)COOCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O9", + "mw": 280.23, + "polararea": 128.59, + "xlogp": -0.35, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CCCCCCCN(CCC(=O)O)CC(=O)NCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 106.94, + "xlogp": 2.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CCNC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H21NO5", + "mw": 199.25, + "polararea": 118.13, + "xlogp": -0.17, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC=O.COCCCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O6", + "mw": 250.29, + "polararea": 100.9, + "xlogp": 1.57, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOCCCOCC(OCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O8", + "mw": 308.33, + "polararea": 111.52, + "xlogp": 0.39, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCOCCC(OCCCCCOC)=C(C)N(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 105.53, + "xlogp": 1.95, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "NCCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 120.85, + "xlogp": -1.66, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCOCCOC(CCOCC)=C(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O8", + "mw": 320.34, + "polararea": 111.52, + "xlogp": 1.25, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCOCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.81, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "CCCCCOCC(=O)O.CCOCC(=O)O.c1ccc2c(c1)CO2", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H28O7", + "mw": 356.42, + "polararea": 102.29, + "xlogp": 2.96, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "O=C(O)COCCOCCOCNO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO8", + "mw": 255.22, + "polararea": 134.55, + "xlogp": -1.24, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCC(C)(C)OCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CN(CC=O)CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 94.91, + "xlogp": -0.71, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCCOC(COCCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O7", + "mw": 278.3, + "polararea": 102.29, + "xlogp": 0.76, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "O=C(O)C(O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 115.06, + "xlogp": -2.12, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCN(CC)C(=CC(=O)O)CNCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O6", + "mw": 318.37, + "polararea": 108.33, + "xlogp": 0.0, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "Cc1cn(C(C)C(=O)O)c(C)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13NO4", + "mw": 211.22, + "polararea": 79.53, + "xlogp": 1.45, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "COCCCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.83, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCC(CCCCOC(=O)O)CCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 95.86, + "xlogp": 2.93, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(CCCCCC(=O)O)COC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(CCCC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "O=C(O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 1.11, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CC(C)(CCC(=CC=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O5", + "mw": 214.22, + "polararea": 91.67, + "xlogp": 1.09, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.19, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CC(CCCCCCCCCCO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O5", + "mw": 274.36, + "polararea": 94.83, + "xlogp": 2.67, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(COCCCCC(=O)O)OCCOCCNCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO7", + "mw": 363.45, + "polararea": 114.32, + "xlogp": 1.52, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 19 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCN(COC)C(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 87.07, + "xlogp": 0.48, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "O=C(O)NC1CN(C(=O)O)CC1O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10N2O5", + "mw": 190.15, + "polararea": 110.1, + "xlogp": -1.02, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14N2O4", + "mw": 166.18, + "polararea": 112.65, + "xlogp": -0.45, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCCCOCC(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O5", + "mw": 260.33, + "polararea": 83.83, + "xlogp": 2.54, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 94.83, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCOCCOCC(O)CC(C)C(C)C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 122.52, + "xlogp": 0.62, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "O=C(O)CCCCC(C(=O)O)C1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCNCC(CNC(=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 115.73, + "xlogp": -1.11, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=C(O)Cn1cc(C(=O)O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H7NO6", + "mw": 213.14, + "polararea": 116.83, + "xlogp": -0.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNCN(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 89.87, + "xlogp": -0.98, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCCC(C)(C)OCCN(CC(=O)O)C(C)=CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO5", + "mw": 301.38, + "polararea": 87.07, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "COCCC(NC(C)=CC(O)C(=O)O)C1CCCC(C(=O)O)OCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H29NO7", + "mw": 359.42, + "polararea": 125.32, + "xlogp": 0.99, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCOC(C)=C(CCN1CCC(N(CC)CCC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 90.31, + "xlogp": 2.03, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)C(O)COCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCOC(COC)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 93.06, + "xlogp": 0.21, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)O.O=CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 103.7, + "xlogp": -0.5, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)C=C(COCCOCCO)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O9", + "mw": 308.28, + "polararea": 131.75, + "xlogp": -0.9, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "C=C(CC(C(=O)O)=C(CN)OCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 109.85, + "xlogp": 0.35, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CC.CCN.CCOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO5", + "mw": 211.26, + "polararea": 109.85, + "xlogp": 1.39, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "COCCOCCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O7", + "mw": 250.25, + "polararea": 102.29, + "xlogp": -0.16, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "C=C(C)C(COCC)=C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O5", + "mw": 270.32, + "polararea": 83.83, + "xlogp": 2.63, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "CC(=O)C(=O)O.CCCC(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO5", + "mw": 193.2, + "polararea": 126.67, + "xlogp": 0.69, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "O=C(O)CCCC1CCCN(CC(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO4", + "mw": 257.33, + "polararea": 77.84, + "xlogp": 1.82, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C=C.CC(=O)C(=O)O.CC(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 91.67, + "xlogp": 1.19, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCC(C(=O)O)C(COCCOCCC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O7", + "mw": 278.3, + "polararea": 102.29, + "xlogp": 0.62, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCOCC(CCCCO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O6", + "mw": 248.27, + "polararea": 104.06, + "xlogp": 0.59, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "O=CC(=O)NC(CCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO6", + "mw": 301.34, + "polararea": 120.77, + "xlogp": 1.35, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_073903_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_073903_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..3149d1a993484e92f17629e317b65e679995be78 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_073903_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCN(CCC(C)(C)C(=O)O)C(O)=C(O)C(=CC(=O)O)OC,317.34,1.71,127.53,4,9 +1,1,CCC(C)C(CCCCC(=O)O)CC(=O)O,230.3,2.77,74.6,2,9 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,C1COCCO1.CCONC(=O)O.O=CO.OCCO,301.29,-1.09,154.78,5,3 +5,1,CCCN(CCOCCO)CC(O)(CCCC(=O)O)C(=O)O,321.37,-0.22,127.53,4,14 +6,0,CCCC.O=C(O)C(=O)O.O=CO,194.18,0.66,111.9,3,1 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.CCN.O=CO.O=CO,153.18,0.0,100.62,3,0 +9,1,CCCCCCCC(C(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +10,1,CN(CCC(=O)O)CC(=O)O,161.16,-0.52,77.84,2,5 +11,0,CN=C(N)NCCN(C(=O)O)C(=O)O,204.19,-0.82,128.25,4,3 +12,1,CCC(=O)N(CCCCN1CCC(C(=O)O)CC1)CCCC(=O)O,342.44,1.67,98.15,2,11 +13,1,CCCCCCCCCCCCC(C(=O)O)C(=O)O,272.38,4.08,74.6,2,13 +14,1,CCC(C(=O)O)C(C)NC(CO)C(=O)O,219.24,-0.48,106.86,4,7 +15,1,CC(C(=O)O)C(O)C(=O)O,148.11,-0.85,94.83,3,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,COCCN(CCO)CCOC(C)(CC(=O)O)c1ccc(C(=O)O)o1,359.38,0.62,129.67,3,13 +19,1,CCC(C)C(CC(=O)O)C(=O)NCC(=O)O,231.25,0.32,103.7,3,7 +20,0,CC.CN.O=CO.O=CO,153.18,0.0,100.62,3,0 +21,1,O=C(O)CCCCCCC(=O)O,174.2,1.5,74.6,2,7 +22,1,CCOCCC(C)C(C(=O)O)C(=O)O,204.22,0.83,83.83,2,7 +23,1,CCOC(=O)COOCOCCC(C(=O)O)C(=O)O,280.23,-0.35,128.59,2,11 +24,1,CCCCCCCN(CCC(=O)O)CC(=O)NCCCCCC(=O)O,358.48,2.49,106.94,3,17 +25,0,CC.CCNC.O.O=CO.O=CO,199.25,-0.17,118.13,3,1 +26,0,,0.0,0.0,0.0,0,0 +27,0,CC=O.COCCCCCCC(=O)O.O=CO,250.29,1.57,100.9,2,7 +28,1,CCOCCCOCC(OCCOCCC(=O)O)C(=O)O,308.33,0.39,111.52,2,15 +29,1,CCOCCC(OCCCCCOC)=C(C)N(CC(=O)O)CC(=O)O,361.44,1.95,105.53,2,16 +30,1,CCCCC(C(=O)O)C(C)C(=O)O,188.22,1.6,74.6,2,6 +31,0,NCCO.O=CO.O=CO,153.13,-1.66,120.85,4,1 +32,1,CCOCCOC(CCOCC)=C(OCCC(=O)O)C(=O)O,320.34,1.25,111.52,2,14 +33,1,CCOCC(CCOC(=O)O)C(=O)O,206.19,0.81,93.06,2,7 +34,0,CCCCCOCC(=O)O.CCOCC(=O)O.c1ccc2c(c1)CO2,356.42,2.96,102.29,2,9 +35,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +36,0,O=C(O)COCCOCCOCNO.O=CO,255.22,-1.24,134.55,4,10 +37,1,CCC(C)(C)OCCCC(C(=O)O)C(=O)O,232.28,1.76,83.83,2,8 +38,0,CN(CC=O)CCC(=O)O.O=CO,191.18,-0.71,94.91,2,5 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCCOC(COCCOCCC(=O)O)CC(=O)O,278.3,0.76,102.29,2,13 +42,1,O=C(O)C(O)C(O)C(=O)O,150.09,-2.12,115.06,4,3 +43,0,CC.CC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCN(CC)C(=CC(=O)O)CNCCOCCOCC(=O)O,318.37,0.0,108.33,3,14 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,Cc1cn(C(C)C(=O)O)c(C)c1C(=O)O,211.22,1.45,79.53,2,3 +47,1,COCCCC(C(=O)O)C(C)C(=O)O,204.22,0.83,83.83,2,7 +48,0,CCC(CCCCOC(=O)O)CCCNC(=O)O,261.32,2.93,95.86,3,10 +49,0,CC(=O)O.CC(=O)O.CN,151.16,-0.24,100.62,3,0 +50,1,CCC(C(=O)O)=C(CCCCCC(=O)O)COC,258.31,2.46,83.83,2,10 +51,0,C.CC.O=C(O)CC(=O)O,150.17,1.21,74.6,2,2 +52,1,CC(CCCC(=O)O)C(C)CC(=O)O,202.25,1.99,74.6,2,7 +53,1,O=C(O)CCCCCC(=O)O,160.17,1.11,74.6,2,6 +54,1,CC(C)(CCC(=CC=O)C(=O)O)C(=O)O,214.22,1.09,91.67,2,6 +55,1,CC(COCC(=O)O)C(=O)O,162.14,-0.19,83.83,2,5 +56,1,CC(CCCCCCCCCCO)(C(=O)O)C(=O)O,274.36,2.67,94.83,3,12 +57,1,CC(COCCCCC(=O)O)OCCOCCNCCCCC(=O)O,363.45,1.52,114.32,3,19 +58,1,CCN(COC)C(C)C(CC(=O)O)C(=O)O,233.26,0.48,87.07,2,8 +59,0,O=C(O)NC1CN(C(=O)O)CC1O,190.15,-1.02,110.1,4,1 +60,0,C.NCCNC(=O)O.O=CO,166.18,-0.45,112.65,4,2 +61,1,CCCCOCC(CCCC(=O)O)CCC(=O)O,260.33,2.54,83.83,2,12 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CO.O=CO.O=CO,154.16,0.04,94.83,3,0 +64,1,CCOCCOCC(O)CC(C)C(C)C(OCC(=O)O)C(=O)O,336.38,0.62,122.52,3,14 +65,1,O=C(O)CCCCC(C(=O)O)C1CCC1,214.26,2.13,74.6,2,7 +66,1,CCNCC(CNC(=O)CC(=O)O)C(=O)O,232.24,-1.11,115.73,4,8 +67,1,O=C(O)Cn1cc(C(=O)O)cc1C(=O)O,213.14,-0.03,116.83,3,4 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNCN(CC(=O)O)C(C)C(=O)O,190.2,-0.98,89.87,3,6 +70,1,CCCC(C)(C)OCCN(CC(=O)O)C(C)=CCC(=O)O,301.38,2.35,87.07,2,11 +71,1,COCCC(NC(C)=CC(O)C(=O)O)C1CCCC(C(=O)O)OCC1,359.42,0.99,125.32,4,9 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCOC(C)=C(CCN1CCC(N(CC)CCC(=O)O)CC1)C(=O)O,356.46,2.03,90.31,2,11 +74,1,CC(CCCCCC(=O)O)C(C)C(O)COCCCC(=O)O,318.41,2.54,104.06,3,14 +75,1,CCOC(COC)CC(C(=O)O)C(=O)O,220.22,0.21,93.06,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,CC(=O)O.O=CNC(=O)O,149.1,-0.5,103.7,3,1 +78,1,O=C(O)C=C(COCCOCCO)OCCOCC(=O)O,308.28,-0.9,131.75,3,14 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,C=C(CC(C(=O)O)=C(CN)OCC)C(=O)O,229.23,0.35,109.85,3,7 +82,0,CC.CCN.CCOC(=O)O.O=CO,211.26,1.39,109.85,3,1 +83,1,COCCOCCOCCC(C(=O)O)C(=O)O,250.25,-0.16,102.29,2,11 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CN(CC(=O)O)CC(=O)O,147.13,-0.91,77.84,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,C=C(C)C(COCC)=C(CCCCC(=O)O)C(=O)O,270.32,2.63,83.83,2,10 +88,0,CC(=O)C(=O)O.CCCC(=O)O.N,193.2,0.69,126.67,3,3 +89,1,CCCCC(C(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +90,1,O=C(O)CCCC1CCCN(CC(=O)O)CCC1,257.33,1.82,77.84,2,6 +91,0,C=C.CC(=O)C(=O)O.CC(C)C(=O)O,204.22,1.19,91.67,2,2 +92,1,CCC(C(=O)O)C(COCCOCCC(=O)O)OC,278.3,0.62,102.29,2,12 +93,0,,0.0,0.0,0.0,0,0 +94,1,CCOCC(CCCCO)C(C(=O)O)C(=O)O,248.27,0.59,104.06,3,10 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCC(CC)C(C(=O)O)C(C)(C)C(=O)O,216.28,2.23,74.6,2,6 +99,1,O=CC(=O)NC(CCCCCCCCC(=O)O)CC(=O)O,301.34,1.35,120.77,3,13 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_075509_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_075509_final.json new file mode 100644 index 0000000000000000000000000000000000000000..cadce1e8ba67f369f5a427ee55ad53988da0f33f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_075509_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCN(CCCCN(CC)CC(=O)O)CCC(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O4", + "mw": 316.44, + "polararea": 81.08, + "xlogp": 2.0, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.91, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOCC.CCOCCNC(=O)O.O=CO.OCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H27NO8", + "mw": 301.34, + "polararea": 145.55, + "xlogp": -0.04, + "heavycnt": 20, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCCCCCCCCCC.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H38O5", + "mw": 322.49, + "polararea": 106.1, + "xlogp": 4.67, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C=C.NC(=O)C(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO6", + "mw": 193.15, + "polararea": 137.92, + "xlogp": -1.58, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCC(CCC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CN(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": -0.52, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCOC(CCCCCCCCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H36O5", + "mw": 344.49, + "polararea": 83.83, + "xlogp": 5.02, + "heavycnt": 24, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 18 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 13 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)C1CCN(C(CO)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 98.07, + "xlogp": -0.77, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.C.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC=C(C(=O)O)N1CC(CC(=O)O)(OCC(CCCC)CCCC)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H33NO5", + "mw": 355.48, + "polararea": 87.07, + "xlogp": 3.52, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCCC(CC(=O)O)C(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.47, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC.CC(=O)O.CC(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.84, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCC(C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5", + "mw": 202.21, + "polararea": 83.83, + "xlogp": 0.9, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCCCC(COCCOCC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O6", + "mw": 276.33, + "polararea": 93.06, + "xlogp": 1.63, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CCC(=O)O.CCO.COCCOCCOC(=O)CNCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO9", + "mw": 369.41, + "polararea": 151.62, + "xlogp": -0.26, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 12 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "C=CC=O.C=CNC(C)=O.CCCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO6", + "mw": 317.38, + "polararea": 120.77, + "xlogp": 2.38, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(=O)COCCCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 104.14, + "xlogp": -0.55, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "COC(COCCC1(CCC(=O)O)CCCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O6", + "mw": 302.37, + "polararea": 93.06, + "xlogp": 2.31, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCCCN1CCN(CCC(=O)CCC(=CC(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H30N2O5", + "mw": 354.45, + "polararea": 98.15, + "xlogp": 1.63, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "O=C(O)CCC(CCCCCCOCCCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.68, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCOCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.81, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCc1ccc(C(O)=C(CCCCCCC(=O)O)C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H28O5", + "mw": 348.44, + "polararea": 94.83, + "xlogp": 4.81, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CNC(CO)COCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO7", + "mw": 251.23, + "polararea": 125.32, + "xlogp": -1.86, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "COC(C)(C)C(C)=C(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 83.83, + "xlogp": 1.53, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(C(=O)O)N(CO)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 98.07, + "xlogp": -0.81, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC1(CC(=O)C(=O)O)OO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O7", + "mw": 204.13, + "polararea": 116.73, + "xlogp": -0.45, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCCCCCN(CCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 77.84, + "xlogp": 2.6, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(CC(=O)O)N1CCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CC.CC1=C(C)N1.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 96.54, + "xlogp": 1.8, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCCCCC(NC(=O)O)N(CCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O4", + "mw": 260.33, + "polararea": 89.87, + "xlogp": 2.94, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(C)(CCCCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "O=C(O)CCN1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": -0.52, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CC(C)(CCC(=CC=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O5", + "mw": 214.22, + "polararea": 91.67, + "xlogp": 1.09, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCCCNCCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 86.63, + "xlogp": 2.5, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCNCCOCCOCC(C(=CCCOC)C(=O)O)=C(S)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO7S", + "mw": 377.46, + "polararea": 114.32, + "xlogp": 0.95, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CC(=C(CC(=O)O)C(=O)O)N1CCOCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 87.07, + "xlogp": 0.15, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CN(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O5", + "mw": 192.17, + "polararea": 110.1, + "xlogp": -0.78, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14N2O4", + "mw": 166.18, + "polararea": 112.65, + "xlogp": -0.45, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC(C)C(=O)O.CC(C)O.CCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H26O6", + "mw": 266.33, + "polararea": 104.06, + "xlogp": 1.61, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CCC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": -0.21, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCCCCOCCCCCC(CO)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O6", + "mw": 332.44, + "polararea": 104.06, + "xlogp": 2.93, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCCCC(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "O=NCN=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8N2O7", + "mw": 232.15, + "polararea": 142.69, + "xlogp": -0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC(C(=O)O)=C(CNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 123.93, + "xlogp": -0.85, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNCC(CC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 98.66, + "xlogp": -1.28, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCOC(C)OCCN(C(C)CCC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO6", + "mw": 305.37, + "polararea": 96.3, + "xlogp": 1.41, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "C.C1CCCCCCC1.CC.COCCOCC(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H40O7", + "mw": 368.51, + "polararea": 113.29, + "xlogp": 3.58, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCN1CCCN(CC2(CC(=O)O)CCCCCCC2)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H34N2O4", + "mw": 354.49, + "polararea": 81.08, + "xlogp": 2.67, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)=C(C)CCCCCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O5", + "mw": 312.41, + "polararea": 91.67, + "xlogp": 3.96, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCOO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": 1.21, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.C.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": 0.86, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CC(CCOCCOCCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.11, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCCCN.O=C(O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 137.92, + "xlogp": 0.63, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCCCCNC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 1.47, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CC.CCN.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO5", + "mw": 209.24, + "polararea": 109.85, + "xlogp": 1.15, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCCCCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 77.84, + "xlogp": 1.82, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCOC(CCO)CC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O6", + "mw": 276.33, + "polararea": 104.06, + "xlogp": 1.51, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "NCCC(CC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 117.69, + "xlogp": -0.92, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCCNCC(CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=CC(CCC(=O)O)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO5", + "mw": 201.18, + "polararea": 103.7, + "xlogp": -0.39, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COCC(C(=O)O)C(COCCC(C)C(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O7", + "mw": 278.3, + "polararea": 102.29, + "xlogp": 0.48, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 94.83, + "xlogp": 1.88, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)=C(O)CCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O5", + "mw": 300.4, + "polararea": 94.83, + "xlogp": 4.28, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 13 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_075509_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_075509_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..3f704abc9ec497689dd00a6fc9b3bc6b77b5492b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_075509_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCN(CCCCN(CC)CC(=O)O)CCC(C)(C)C(=O)O,316.44,2.0,81.08,2,13 +1,1,CCCCCCCC(CC(=O)O)CC(=O)O,230.3,2.91,74.6,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOCC.CCOCCNC(=O)O.O=CO.OCO,301.34,-0.04,145.55,5,6 +5,0,CC(=O)O.CCC(=O)O.CCCCCCCCCCCC.O,322.49,4.67,106.1,2,10 +6,0,C=C.NC(=O)C(=O)O.O=C(O)CO,193.15,-1.58,137.92,4,1 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +9,1,CCCC(CCC)C(C(=O)O)C(=O)O,202.25,1.99,74.6,2,7 +10,1,CN(CCC(=O)O)CC(=O)O,161.16,-0.52,77.84,2,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,1,CCOC(CCCCCCCCCCC(=O)O)CCCCC(=O)O,344.49,5.02,83.83,2,18 +13,1,CCCCCCCCCCCCC(C(=O)O)C(=O)O,272.38,4.08,74.6,2,13 +14,1,O=C(O)C1CCN(C(CO)C(=O)O)CC1,217.22,-0.77,98.07,3,4 +15,0,C.C.O=C(O)CCC(=O)O,150.17,1.21,74.6,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +18,1,CC=C(C(=O)O)N1CC(CC(=O)O)(OCC(CCCC)CCCC)C1,355.48,3.52,87.07,2,13 +19,1,CCCCC(CC(=O)O)C(=O)NCC(=O)O,231.25,0.47,103.7,3,8 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,0,CC.CC(=O)O.CC(C)C(=O)O,178.23,1.84,74.6,2,1 +22,1,CCOCCC(C)=C(C(=O)O)C(=O)O,202.21,0.9,83.83,2,6 +23,1,CCCCC(COCCOCC)C(C(=O)O)C(=O)O,276.33,1.63,93.06,2,12 +24,0,CCC(=O)O.CCO.COCCOCCOC(=O)CNCCC(=O)O,369.41,-0.26,151.62,4,12 +25,0,,0.0,0.0,0.0,0,0 +26,0,C=CC=O.C=CNC(C)=O.CCCCCCC(=O)O.O=CO,317.38,2.38,120.77,3,7 +27,1,CC(=O)COCCCN(CC(=O)O)CC(=O)O,247.25,-0.55,104.14,2,10 +28,1,COC(COCCC1(CCC(=O)O)CCCCC1)C(=O)O,302.37,2.31,93.06,2,10 +29,1,CCCCCN1CCN(CCC(=O)CCC(=CC(=O)O)C(=O)O)CC1,354.45,1.63,98.15,2,12 +30,1,CCCCC(C(=O)O)C(C)C(=O)O,188.22,1.6,74.6,2,6 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,O=C(O)CCC(CCCCCCOCCCCO)CC(=O)O,318.41,2.68,104.06,3,16 +33,1,CCOCC(CCOC(=O)O)C(=O)O,206.19,0.81,93.06,2,7 +34,1,CCCCc1ccc(C(O)=C(CCCCCCC(=O)O)C(=O)O)cc1,348.44,4.81,94.83,3,12 +35,1,CCC(CC)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,1,O=C(O)CNC(CO)COCCOCC(=O)O,251.23,-1.86,125.32,4,11 +37,1,COC(C)(C)C(C)=C(C)C(C(=O)O)C(=O)O,230.26,1.53,83.83,2,5 +38,1,CC(C(=O)O)N(CO)CCC(=O)O,191.18,-0.81,98.07,3,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC1(CC(=O)C(=O)O)OO1,204.13,-0.45,116.73,2,6 +41,1,CCCCCCN(CCCCC(=O)O)CCC(=O)O,273.37,2.6,77.84,2,13 +42,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,O=C(O)CCCCCCCCC(CC(=O)O)N1CCNCC1,314.43,1.94,89.87,3,12 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,0,CC.CC1=C(C)N1.O=C(O)CCC(=O)O,217.26,1.8,96.54,3,3 +47,1,CCCCCCC(CC(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +48,0,CCCCCCC(NC(=O)O)N(CCC)C(=O)O,260.33,2.94,89.87,3,9 +49,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +50,1,CC(C)(CCCCCCCCCC(=O)O)C(=O)O,258.36,3.69,74.6,2,11 +51,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +52,1,O=C(O)CCN1CCC(C(=O)O)CC1,201.22,0.26,77.84,2,4 +53,1,CCN(CC(=O)O)CC(=O)O,161.16,-0.52,77.84,2,5 +54,1,CC(C)(CCC(=CC=O)C(=O)O)C(=O)O,214.22,1.09,91.67,2,6 +55,1,CC(CCCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +56,1,CCCCCCCCNCCC(C)(C(=O)O)C(=O)O,273.37,2.5,86.63,3,12 +57,1,CCNCCOCCOCC(C(=CCCOC)C(=O)O)=C(S)C(=O)O,377.46,0.95,114.32,4,15 +58,1,CC(=C(CC(=O)O)C(=O)O)N1CCOCC1,229.23,0.15,87.07,2,4 +59,0,CN(CC(O)CNC(=O)O)C(=O)O,192.17,-0.78,110.1,4,4 +60,0,C.NCCNC(=O)O.O=CO,166.18,-0.45,112.65,4,2 +61,0,CC(C)C(=O)O.CC(C)O.CCCOCC(=O)O,266.33,1.61,104.06,3,5 +62,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +63,0,CCC(=O)O.CO.O=CO,152.15,-0.21,94.83,3,1 +64,1,CCCCCOCCCCCC(CO)C(CCC(=O)O)C(=O)O,332.44,2.93,104.06,3,16 +65,1,CCCCC(CCCC(=O)O)CC(=O)O,216.28,2.52,74.6,2,9 +66,1,O=NCN=C(C(=O)O)C(=O)OCCC(=O)O,232.15,-0.75,142.69,2,7 +67,1,CC(C(=O)O)=C(CNCC(=O)O)C(=O)O,217.18,-0.85,123.93,4,6 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNCC(CC(=O)O)NCC(=O)O,190.2,-1.28,98.66,4,7 +70,1,CCOC(C)OCCN(C(C)CCC(=O)O)C(C)C(=O)O,305.37,1.41,96.3,2,12 +71,0,C.C1CCCCCCC1.CC.COCCOCC(=O)O.O=C(O)CO,368.51,3.58,113.29,3,6 +72,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +73,1,O=C(O)CCN1CCCN(CC2(CC(=O)O)CCCCCCC2)CC1,354.49,2.67,81.08,2,7 +74,1,CC(CCCCCC(=O)O)=C(C)CCCCCC(=O)C(=O)O,312.41,3.96,91.67,2,13 +75,1,O=C(O)C(CCCCCCOO)C(=O)O,220.22,1.21,104.06,3,9 +76,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +77,0,C.C.CNC(=O)O.O=CO,153.18,0.86,86.63,3,0 +78,1,CC(CCOCCOCCCC(=O)NCC(=O)O)C(=O)O,305.33,0.11,122.16,3,13 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,CCCCCN.O=C(O)O.O=CC(=O)O,223.22,0.63,137.92,4,4 +81,1,CCCCCNC(CCCC(=O)O)C(=O)O,231.29,1.47,86.63,3,10 +82,0,CC.CCN.O=C(O)CCOC(=O)O,209.24,1.15,109.85,3,3 +83,1,CCCCCCCN(CC)C(C(=O)O)C(=O)O,245.32,1.82,77.84,2,10 +84,1,CCCC(=O)CC(C(=O)O)C(=O)O,188.18,0.53,91.67,2,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,CCOC(CCO)CC(CCCCC(=O)O)C(=O)O,276.33,1.51,104.06,3,12 +88,1,NCCC(CC(=O)C(=O)O)C(=O)O,189.17,-0.92,117.69,3,6 +89,1,CCCCC(C(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +90,1,CCCNCC(CCCCCC(=O)O)CC(=O)O,259.35,2.11,86.63,3,12 +91,1,C=CC(CCC(=O)O)NC(=O)C(=O)O,201.18,-0.39,103.7,3,5 +92,1,COCC(C(=O)O)C(COCCC(C)C(=O)O)OC,278.3,0.48,102.29,2,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,CCCCCCCC(O)CC(C(=O)O)C(=O)O,246.3,1.88,94.83,3,10 +95,0,,0.0,0.0,0.0,0,0 +96,1,CCC(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,CC(CCC(=O)O)=C(O)CCCCCCCCCC(=O)O,300.4,4.28,94.83,3,13 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_081128_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_081128_final.json new file mode 100644 index 0000000000000000000000000000000000000000..e1e6c39d224f826e424ee337ad57f43fb867cad4 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_081128_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCN(CCNCC1CCCCC(C(=O)O)CC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.65, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCOC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.9, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)COCCOCCC(C(=O)O)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O9", + "mw": 294.26, + "polararea": 150.59, + "xlogp": -0.97, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "O=C(O)CCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO6", + "mw": 315.37, + "polararea": 115.14, + "xlogp": 1.52, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O7", + "mw": 196.15, + "polararea": 132.13, + "xlogp": -0.75, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "O=C(O)CCCC(CO)OCCOCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O9", + "mw": 352.38, + "polararea": 131.75, + "xlogp": 0.14, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCN1CCN(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O4", + "mw": 272.34, + "polararea": 81.08, + "xlogp": 0.72, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "O=C(O)C1CCN(C(CO)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 98.07, + "xlogp": -0.77, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCCCCCCCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C20H38O5", + "mw": 358.52, + "polararea": 94.83, + "xlogp": 5.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 19 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)NC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.47, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CCNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": -0.37, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "O=C(O)C(OCCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O7", + "mw": 208.17, + "polararea": 113.29, + "xlogp": -1.45, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCOCOOCCOCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": 0.51, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C=O.CCC(=O)O.CCCCCNCCOCCOCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H35NO7", + "mw": 365.47, + "polararea": 122.16, + "xlogp": 1.96, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CCNCNC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O5", + "mw": 194.19, + "polararea": 115.73, + "xlogp": -1.3, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCOc1c(C)c(C(=O)O)c(CNCCCC(=O)O)n1CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O5", + "mw": 312.37, + "polararea": 100.79, + "xlogp": 1.87, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC=O.NCCOCCOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 136.15, + "xlogp": -1.03, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCCCCC(COCC(=O)O)(OCC)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCCCCCCCCNC(=O)COCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33NO6", + "mw": 359.46, + "polararea": 112.93, + "xlogp": 2.83, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCOCCOCC(O)C(OCC(OCC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O9", + "mw": 324.33, + "polararea": 131.75, + "xlogp": -0.64, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCOC(C(=O)O)C(COCC(=O)O)OC(C)Cc1ccnnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 128.07, + "xlogp": 0.69, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCOCCNC(=O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO7", + "mw": 249.22, + "polararea": 122.16, + "xlogp": -1.3, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)N1CCC(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 94.91, + "xlogp": 0.03, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCN1CC(OCCOC(CC(=O)O)CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 96.3, + "xlogp": 0.04, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "O=C(O)CO.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CC.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCN(CCNCCCCC(=O)O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O5", + "mw": 318.41, + "polararea": 99.1, + "xlogp": 1.03, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "Cc1cc(CC(=O)O)cn1C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13NO4", + "mw": 211.22, + "polararea": 79.53, + "xlogp": 1.07, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "COCCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(NC(=O)O)N(CC1CCNC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3O4", + "mw": 259.31, + "polararea": 101.9, + "xlogp": 0.97, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(=O)NCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(CC(=O)O)C(C)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CC(CCNC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CCOC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CC(C(=O)O)(C(=O)O)C1CCCCCN1CCCN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O4", + "mw": 272.34, + "polararea": 103.86, + "xlogp": 0.76, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "COC(C)NCCOCCOC(C(=O)O)C(C)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO9", + "mw": 367.4, + "polararea": 132.78, + "xlogp": -0.44, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCC(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 95.86, + "xlogp": 0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(NC(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "NCCNNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11N3O4", + "mw": 165.15, + "polararea": 124.68, + "xlogp": -1.58, + "heavycnt": 11, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCOCCOCCC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CCNC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 94.83, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCOCCOCCC(N)COC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO7", + "mw": 335.4, + "polararea": 128.31, + "xlogp": 0.73, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O5", + "mw": 228.2, + "polararea": 130.05, + "xlogp": -0.23, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "NC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10N2O6", + "mw": 218.16, + "polararea": 152.94, + "xlogp": -2.13, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CC(N)C(C(=O)O)N(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 103.86, + "xlogp": -1.2, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CC(COCCCCNCCOCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO6", + "mw": 305.37, + "polararea": 105.09, + "xlogp": 0.97, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "C=C(C)N1CCC(CC)CC1C(CCCC(=O)O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H33NO5", + "mw": 355.48, + "polararea": 87.07, + "xlogp": 3.37, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCCN1CCCN(CCNCCC2(C(=O)O)CCC2)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33N3O4", + "mw": 355.48, + "polararea": 93.11, + "xlogp": 1.09, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCCCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O5", + "mw": 316.44, + "polararea": 94.83, + "xlogp": 3.69, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(C)OCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 93.06, + "xlogp": 0.36, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)NCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -0.71, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)COCCOCCC(=O)NCC(O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO9", + "mw": 309.27, + "polararea": 162.62, + "xlogp": -2.58, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCOC(=O)O.NCCO.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO7", + "mw": 225.2, + "polararea": 147.15, + "xlogp": -1.09, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "O=C(O)CNCCOCCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 105.09, + "xlogp": -0.83, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.C.COCC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCC(=O)NCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.86, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCC1OC1CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 87.13, + "xlogp": 0.34, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)CC(CC(=O)O)OCC(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.28, + "polararea": 101.65, + "xlogp": 1.09, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CC(=O)NC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.56, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "NCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCn1cc(C(=O)O)c(C(CCCN)C(=O)O)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 118.44, + "xlogp": 0.51, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=CCC(CC(=O)O)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO5", + "mw": 201.18, + "polararea": 103.7, + "xlogp": -0.39, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(C(=O)O)C1(COCCCC(=O)O)OCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O8", + "mw": 278.26, + "polararea": 111.52, + "xlogp": -0.29, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCC(C)C(O)CCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 94.83, + "xlogp": 1.74, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "O=CN(CCOCCOCCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 113.37, + "xlogp": 0.21, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_081128_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_081128_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..4baf186d9619d27866c6e36171d11d165e199639 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_081128_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCN(CCNCC1CCCCC(C(=O)O)CC1)CC(=O)O,314.43,1.65,89.87,3,9 +1,1,CCCCCOC(CCC(=O)O)CC(=O)O,232.28,1.9,83.83,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,1,O=C(O)COCCOCCC(C(=O)O)C(O)CC(=O)O,294.26,-0.97,150.59,4,12 +5,1,O=C(O)CCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1,315.37,1.52,115.14,3,10 +6,0,CCCO.O=C(O)C(=O)O.O=CO,196.15,-0.75,132.13,4,1 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +9,1,CCCCCCCC(C(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +10,1,CC(CCC(=O)O)CC(=O)O,160.17,0.96,74.6,2,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,1,O=C(O)CCCC(CO)OCCOCCOCCOCCC(=O)O,352.38,0.14,131.75,3,18 +13,1,CCCCCCN1CCN(C(C(=O)O)C(=O)O)CC1,272.34,0.72,81.08,2,8 +14,1,O=C(O)C1CCN(C(CO)C(=O)O)CC1,217.22,-0.77,98.07,3,4 +15,1,CC(C(=O)O)C(O)C(=O)O,148.11,-0.85,94.83,3,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +18,1,O=C(O)CCCCCCCC(CCCCCCCCCO)CC(=O)O,358.52,5.01,94.83,3,19 +19,1,CCCC(CC(=O)O)C(=O)NC(C)C(=O)O,231.25,0.47,103.7,3,7 +20,0,CCNC.O=CO.O=CO,151.16,-0.37,86.63,3,1 +21,1,CC(CCCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,6 +22,1,O=C(O)C(OCCOCCO)C(=O)O,208.17,-1.45,113.29,3,8 +23,1,CCOCOOCCOCCCC(C(=O)O)C(=O)O,280.27,0.51,111.52,2,13 +24,0,C=O.CCC(=O)O.CCCCCNCCOCCOCCCC(=O)O,365.47,1.96,122.16,3,15 +25,0,CCNCNC=O.O=CO.O=CO,194.19,-1.3,115.73,4,4 +26,1,CCOc1c(C)c(C(=O)O)c(CNCCCC(=O)O)n1CC,312.37,1.87,100.79,3,10 +27,0,CC=O.NCCOCCOCC(=O)O.O=CO,253.25,-1.03,136.15,3,7 +28,1,CCCCCCC(COCC(=O)O)(OCC)OCC(=O)O,306.36,1.89,102.29,2,14 +29,1,CCCCCCCCCCNC(=O)COCCC(CC(=O)O)C(=O)O,359.46,2.83,112.93,3,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCOCCOCC(O)C(OCC(OCC)C(=O)O)C(=O)O,324.33,-0.64,131.75,3,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,CCOC(C(=O)O)C(COCC(=O)O)OC(C)Cc1ccnnc1C,356.38,0.69,128.07,2,12 +35,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +36,1,O=C(O)CCOCCNC(=O)COCC(=O)O,249.22,-1.3,122.16,3,10 +37,1,CC(=O)N1CCC(C(C(=O)O)C(=O)O)CC1,229.23,0.03,94.91,2,3 +38,1,CCC(C)C(CCC(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +39,1,CCC(C(=O)O)C(CC)C(=O)O,174.2,1.21,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,CCN1CC(OCCOC(CC(=O)O)CC(=O)O)C1,275.3,0.04,96.3,2,10 +42,0,O=C(O)CO.O=CC(=O)O,150.09,-1.67,111.9,3,2 +43,0,C.CC.CC(=O)O.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCCN(CCNCCCCC(=O)O)CCOCC(=O)O,318.41,1.03,99.1,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,Cc1cc(CC(=O)O)cn1C(C)C(=O)O,211.22,1.07,79.53,2,4 +47,1,COCCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(NC(=O)O)N(CC1CCNC1)C(=O)O,259.31,0.97,101.9,4,6 +49,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +50,1,CC(=O)NCCCC(CCCCC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +51,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +52,1,CC(CC(=O)O)C(C)OCCC(=O)O,204.22,0.98,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CC(CCNC(=O)CCC(=O)O)C(=O)O,217.22,0.08,103.7,3,7 +55,1,CCOC(CC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +56,1,CC(C(=O)O)(C(=O)O)C1CCCCCN1CCCN,272.34,0.76,103.86,3,6 +57,1,COC(C)NCCOCCOC(C(=O)O)C(C)OCCOCC(=O)O,367.4,-0.44,132.78,3,17 +58,1,CCOCC(CC(=O)O)(C(=O)O)C(C)NC,233.26,0.18,95.86,3,8 +59,0,CC(NC(=O)O)C(=O)CCC(=O)O,189.17,0.08,103.7,3,5 +60,0,NCCNNC(=O)O.O=CO,165.15,-1.58,124.68,5,3 +61,1,CCOCCOCCC(CCCC(=O)O)C(=O)O,262.3,1.39,93.06,2,12 +62,1,CCNC(CC(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +63,0,CC.CO.O=CO.O=CO,154.16,0.04,94.83,3,0 +64,1,CCOCCOCCC(N)COC(C)C(CCC(=O)O)C(=O)O,335.4,0.73,128.31,3,15 +65,1,CCCCC(CCCCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +66,1,NC=NC=C(C(=O)O)C(=O)CCCC(=O)O,228.2,-0.23,130.05,3,7 +67,1,NC=C(C(=O)O)C(N)C(=O)OCC(=O)O,218.16,-2.13,152.94,4,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,CC(N)C(C(=O)O)N(C)CC(=O)O,190.2,-1.2,103.86,3,5 +70,1,CC(COCCCCNCCOCCCC(=O)O)C(=O)O,305.37,0.97,105.09,3,15 +71,1,C=C(C)N1CCC(CC)CC1C(CCCC(=O)O)CCOCC(=O)O,355.48,3.37,87.07,2,12 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,O=C(O)CCCN1CCCN(CCNCCC2(C(=O)O)CCC2)CC1,355.48,1.09,93.11,3,11 +74,1,CC(CCCCCC(=O)O)C(C)CCCCCC(O)C(=O)O,316.44,3.69,94.83,3,14 +75,1,CCC(C)OCCOC(C(=O)O)C(=O)O,220.22,0.36,93.06,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,CC(=O)O.O=C(O)NCO,151.12,-0.71,106.86,4,1 +78,1,O=C(O)COCCOCCC(=O)NCC(O)C(O)C(=O)O,309.27,-2.58,162.62,5,12 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,CCOC(=O)O.NCCO.O=CC(=O)O,225.2,-1.09,147.15,4,3 +81,1,O=C(O)CNCCOCCCOCC(=O)O,235.24,-0.83,105.09,3,11 +82,0,C.C.COCC(N)=O.O=CO.O=CO,213.23,-0.21,126.92,3,2 +83,1,CCCC(=O)NCCCCC(C(=O)O)C(=O)O,245.27,0.86,103.7,3,9 +84,1,CCC1OC1CC(C(=O)O)C(=O)O,188.18,0.34,87.13,2,5 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)CC(CC(=O)O)OCC(=O)O)c1,270.28,1.09,101.65,2,8 +88,1,CC(=O)NC(CCC(=O)O)C(=O)O,189.17,-0.56,103.7,3,5 +89,1,NCCCC(C(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +90,1,CCn1cc(C(=O)O)c(C(CCCN)C(=O)O)n1,255.27,0.51,118.44,3,7 +91,1,C=CCC(CC(=O)O)NC(=O)C(=O)O,201.18,-0.39,103.7,3,5 +92,1,COC(C(=O)O)C1(COCCCC(=O)O)OCCO1,278.26,-0.29,111.52,2,9 +93,0,,0.0,0.0,0.0,0,0 +94,1,CCC(C)C(O)CCCCC(C(=O)O)C(=O)O,246.3,1.74,94.83,3,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,CCC(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCCCCC(C(=O)O)C(C)(C)C(=O)O,216.28,2.38,74.6,2,7 +99,1,O=CN(CCOCCOCCCCC(=O)O)CCC(=O)O,305.33,0.21,113.37,2,15 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_084529_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_084529_final.json new file mode 100644 index 0000000000000000000000000000000000000000..4e58551759aadeac43e7af1425e3bf1468a3069d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_084529_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCOC(COCC(OC)C(C)C(CC(=O)O)OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O8", + "mw": 322.35, + "polararea": 111.52, + "xlogp": 0.63, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 3.06, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCOC(=O)O.CCOCC.O.O=CO.OCCOO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H26O10", + "mw": 306.31, + "polararea": 174.25, + "xlogp": 0.09, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "COOCCNCCCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 105.09, + "xlogp": 2.06, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": -0.13, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCC(C(=O)O)(C(=O)O)C(C)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN=C(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 116.22, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO8", + "mw": 353.41, + "polararea": 145.38, + "xlogp": 0.55, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)OC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "COC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCCOC(C)(CCC(CCOCCO)C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O8", + "mw": 364.44, + "polararea": 122.52, + "xlogp": 1.54, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC.CO.NCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N2O5", + "mw": 198.22, + "polararea": 132.88, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO9", + "mw": 321.28, + "polararea": 165.61, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": -0.03, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O7", + "mw": 354.36, + "polararea": 128.07, + "xlogp": 0.86, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCC(C(O)NC(C)=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -0.75, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CO)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 123.93, + "xlogp": -1.59, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCOCCN(CCOCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 116.53, + "xlogp": -1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)O.O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 126.33, + "xlogp": -1.67, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 105.09, + "xlogp": 1.51, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCN(C=C(C)CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 1.16, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O4", + "mw": 256.3, + "polararea": 80.85, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCNCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.12, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": 0.23, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCN(CCNC)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O4", + "mw": 274.36, + "polararea": 89.87, + "xlogp": 0.87, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O8", + "mw": 363.37, + "polararea": 146.66, + "xlogp": -0.46, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 106.86, + "xlogp": -0.09, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 126.64, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(CCOCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCOCCCCC(COC)N=C1CC(C(=O)O)CC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO6", + "mw": 329.39, + "polararea": 105.42, + "xlogp": 1.84, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCC(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.95, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNCN(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 89.87, + "xlogp": -0.98, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 102.29, + "xlogp": 1.89, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)NC(C)=C=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H29NO7", + "mw": 359.42, + "polararea": 125.32, + "xlogp": 1.92, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 134.55, + "xlogp": -0.04, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O6", + "mw": 318.41, + "polararea": 104.06, + "xlogp": 2.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CCC=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CC(OCCN)C(C)(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 119.08, + "xlogp": -0.71, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CC(N)=O.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO6", + "mw": 213.23, + "polararea": 126.92, + "xlogp": -0.21, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(=O)CCCC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O7", + "mw": 248.23, + "polararea": 121.13, + "xlogp": -0.13, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.29, + "polararea": 112.65, + "xlogp": 1.13, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCOC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 104.06, + "xlogp": -0.34, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(N)c1c(CC(=O)O)c(C(=O)O)nn1CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 118.44, + "xlogp": 0.64, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(C)C(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O5", + "mw": 200.19, + "polararea": 91.67, + "xlogp": 0.7, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)C(CCCCOCC1COC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(CCOC(=O)CO)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O7", + "mw": 304.34, + "polararea": 121.13, + "xlogp": 1.28, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_084529_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_084529_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..cca998317be323f00a2b113481576fd38f4a1e93 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_084529_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCOC(COCC(OC)C(C)C(CC(=O)O)OC)C(=O)O,322.35,0.63,111.52,2,13 +1,1,O=C(O)CCCCCCCCCCC(=O)O,230.3,3.06,74.6,2,11 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCOC(=O)O.CCOCC.O.O=CO.OCCOO,306.31,0.09,174.25,4,5 +5,1,COOCCNCCCCCC(CCCCC(=O)O)C(=O)O,319.4,2.06,105.09,3,16 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CNC.O=CO.O=CO,153.18,-0.13,86.63,3,0 +9,1,CCCC(C(=O)O)(C(=O)O)C(C)CO,204.22,0.57,94.83,3,6 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CN=C(N)CCCN(C(=O)O)C(=O)O,203.2,0.41,116.22,3,4 +12,0,CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO,353.41,0.55,145.38,3,14 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C(C)OC(CO)C(=O)O,220.22,-0.05,104.06,3,7 +15,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +16,1,CC(=O)C(C(=O)O)C(=O)O,146.1,-0.64,91.67,2,3 +17,1,COC(C)(C(=O)O)C(=O)O,148.11,-0.44,83.83,2,3 +18,1,CCOCCCOC(C)(CCC(CCOCCO)C(=O)O)CC(=O)O,364.44,1.54,122.52,3,17 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,CCC(CCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,6 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O,363.36,-0.72,140.62,3,17 +25,0,CC.CO.NCNC(=O)O.O=CO,198.22,-0.49,132.88,5,1 +26,1,CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O,321.28,-0.76,165.61,4,12 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O,362.42,-0.03,145.19,5,17 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O,354.36,0.86,128.07,2,13 +35,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,,0.0,0.0,0.0,0,0 +37,1,CCC(C(O)NC(C)=O)C(C(=O)O)C(=O)O,233.22,-0.75,123.93,4,6 +38,1,CCC(C(=O)O)C(=O)CCC(=O)O,188.18,0.53,91.67,2,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CO)NC(=O)C(=O)O,205.17,-1.59,123.93,4,5 +41,1,O=C(O)CCOCCN(CCOCCO)CC(=O)O,279.29,-1.13,116.53,3,13 +42,0,CC(=O)O.O.O=C(O)CO,154.12,-1.67,126.33,3,1 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O,319.4,1.51,105.09,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CCN(C=C(C)CC(=O)O)C(C)C(=O)O,215.25,1.16,77.84,2,6 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O,256.3,0.92,80.85,2,7 +49,1,O=C(O)CCOCC(=O)O,148.11,-0.44,83.83,2,5 +50,1,CCCNCCCC(CCCCC(=O)O)C(=O)O,259.35,2.11,86.63,3,12 +51,0,C.CCC(C(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +52,1,CC(C)(CCC(=O)O)OCCC(=O)O,204.22,1.12,83.83,2,7 +53,1,CCC(OCC(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +54,1,CCCCCCC(CCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,C=C(O)C(CC(=O)O)C(=O)O,160.12,0.23,94.83,3,4 +56,1,CCCCCN(CCNC)CCC(C(=O)O)C(=O)O,274.36,0.87,89.87,3,12 +57,0,C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O,363.37,-0.46,146.66,4,14 +58,1,CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC,233.26,-0.09,106.86,4,7 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.CCN.NC(=O)O.O=CO,168.19,-0.07,126.64,4,0 +61,1,CCC(CCC(=O)O)C(CCOCCO)C(=O)O,262.3,0.98,104.06,3,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CCC(=O)O.O=CO,150.17,1.21,74.6,2,1 +64,1,CCOCCCCC(COC)N=C1CC(C(=O)O)CC1C(=O)O,329.39,1.84,105.42,2,11 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CCC(C(=O)O)C(N)C(=O)OCC(=O)O,219.19,-0.95,126.92,3,6 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNCN(CC(=O)O)C(C)C(=O)O,190.2,-0.98,89.87,3,6 +70,0,CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O,310.39,1.89,102.29,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)NC(C)=C=C(O)C(=O)O,359.42,1.92,125.32,4,14 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O,365.42,-0.04,134.55,4,18 +74,1,CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O,318.41,2.54,104.06,3,14 +75,1,CCC(CCC=O)CC(C(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CC(OCCN)C(C)(OCC(=O)O)C(=O)O,235.24,-0.71,119.08,3,8 +82,0,C.CC(N)=O.COC.O=CO.O=CO,213.23,-0.21,126.92,3,0 +83,1,CCOC(=O)CCCC(O)C(C(=O)O)C(=O)O,248.23,-0.13,121.13,3,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O,270.29,1.13,112.65,3,7 +88,1,O=C(O)CCCCOC(O)C(=O)O,192.17,-0.34,104.06,3,7 +89,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +90,1,CCC(N)c1c(CC(=O)O)c(C(=O)O)nn1CC,255.27,0.64,118.44,3,6 +91,1,C=C(C)C(CC(=O)O)CC(=O)C(=O)O,200.19,0.7,91.67,2,6 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,O=C(O)C(CCCCOCC1COC1)C(=O)O,246.26,0.61,93.06,2,9 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCC(CC)C(C(=O)O)C(C)(C)C(=O)O,216.28,2.23,74.6,2,6 +99,1,CCC(CCOC(=O)CO)C(CCCCC(=O)O)C(=O)O,304.34,1.28,121.13,3,12 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_090655_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_090655_final.json new file mode 100644 index 0000000000000000000000000000000000000000..46e3a49b0de3d4c1818c4a888ec3a00fc24ac9a8 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_090655_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCCCC(CC(=O)O)C(C)=C(COCC(O)C(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O7", + "mw": 318.37, + "polararea": 113.29, + "xlogp": 1.65, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC(COCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "CCNC=O.CCO.O=C(O)CO.O=CCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO9", + "mw": 301.29, + "polararea": 181.46, + "xlogp": -2.31, + "heavycnt": 20, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 4 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "O=C(O)CC1(CCCNCCC(O)O)CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO6", + "mw": 317.38, + "polararea": 127.09, + "xlogp": 0.79, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "C.CCO.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O7", + "mw": 198.17, + "polararea": 132.13, + "xlogp": -0.51, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCOCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO5", + "mw": 163.13, + "polararea": 109.85, + "xlogp": -1.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CC(=CN)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O4", + "mw": 202.21, + "polararea": 103.86, + "xlogp": 1.29, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC=O.CCCCCC(=O)O.CCOCCOCCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H34O8", + "mw": 354.44, + "polararea": 130.36, + "xlogp": 1.98, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 2.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)OC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCOCC(COCCOCC)(CC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CC.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "COC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.34, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "COCCOOCCOCC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO8", + "mw": 279.25, + "polararea": 137.54, + "xlogp": -1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "O=C(O)CCCCC(CC(=O)O)N1CCOCCOCCNC(=O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O7", + "mw": 360.41, + "polararea": 125.4, + "xlogp": -0.06, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CC(=O)N(CN(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10N2O5", + "mw": 190.15, + "polararea": 98.15, + "xlogp": 0.08, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "NC(C(=O)O)(C(=O)NCCOCCC(=O)O)C1COCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O8", + "mw": 320.3, + "polararea": 157.41, + "xlogp": -2.21, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.O=CCNCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 133.16, + "xlogp": -1.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCOCC(CCC=C(OCC(=O)O)C(=O)O)OCC(=O)NCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 151.62, + "xlogp": -0.63, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCCC=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.52, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO8", + "mw": 321.33, + "polararea": 122.6, + "xlogp": -0.91, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 1.96, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCOCCOC(C(=O)O)C(CC)c1ccc(COCC(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 128.07, + "xlogp": 1.08, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "CC=O.NCCOCCOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 136.15, + "xlogp": -1.03, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCC(C(O)NC(C)=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -0.75, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CCNC(=O)CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO5", + "mw": 193.2, + "polararea": 103.7, + "xlogp": -0.07, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CC(=O)C(=O)O)OO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O7", + "mw": 206.15, + "polararea": 121.13, + "xlogp": -0.25, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCOCC(C(=O)O)C(CCC(=O)O)OCCOC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O7", + "mw": 278.3, + "polararea": 102.29, + "xlogp": 0.62, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CC(C(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O4", + "mw": 154.21, + "polararea": 74.6, + "xlogp": 1.7, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 105.09, + "xlogp": 1.51, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCN(C=C(C)CC(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 98.07, + "xlogp": 0.09, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "CCCC(CC(=O)O)N(CC(C)CCN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O4", + "mw": 260.33, + "polararea": 103.86, + "xlogp": 1.59, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(=O)NCCCC(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 112.93, + "xlogp": 0.09, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)(OCCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.31, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCOCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.37, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "C=C(N)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9NO4", + "mw": 159.14, + "polararea": 100.62, + "xlogp": -0.37, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCN(CCNC)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O4", + "mw": 274.36, + "polararea": 89.87, + "xlogp": 0.87, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "O=CCC(CCOCCOCCOCNCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO9", + "mw": 365.38, + "polararea": 140.62, + "xlogp": -0.64, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 19 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)(C(=O)O)C(O)CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 94.83, + "xlogp": 1.35, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "O=C(O)NCC(O)CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO6", + "mw": 193.16, + "polararea": 127.09, + "xlogp": -1.55, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14N2O4", + "mw": 166.18, + "polararea": 112.65, + "xlogp": -0.45, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(CCOCCOCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "NC(=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO5", + "mw": 161.11, + "polararea": 117.69, + "xlogp": -1.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "Cc1ccc(C(CCC(=O)O)C(=O)O)c(OCCOCCO)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O7", + "mw": 326.35, + "polararea": 113.29, + "xlogp": 1.42, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCNC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 112.93, + "xlogp": -0.42, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "N=C(C(=O)OCC(=O)O)C(=CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H7NO7", + "mw": 217.13, + "polararea": 144.98, + "xlogp": -0.84, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CNCN(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 89.87, + "xlogp": -0.98, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCOCCOCCC(=O)O.CN(C)C", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31NO6", + "mw": 309.4, + "polararea": 96.3, + "xlogp": 1.42, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCC(CCOCC(=O)O)C(COCC)N(CCC(=O)O)C(C)=N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32N2O6", + "mw": 360.45, + "polararea": 120.15, + "xlogp": 2.07, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOOCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O6", + "mw": 178.14, + "polararea": 93.06, + "xlogp": -0.26, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CN(CCOCCC1(C(=O)O)COC1)CCN1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O6", + "mw": 358.44, + "polararea": 99.54, + "xlogp": 0.22, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CC(CCOCCC(O)C(=O)O)C(C)COCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O7", + "mw": 320.38, + "polararea": 113.29, + "xlogp": 1.38, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "COC(CCC=O)OC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O7", + "mw": 220.18, + "polararea": 110.13, + "xlogp": -0.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "C.CNC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 118.13, + "xlogp": -0.6, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCOOC(CCOCC(=O)O)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 120.75, + "xlogp": 0.28, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.CN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCC(OCCN)=C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 119.08, + "xlogp": -0.23, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "COCCNC(C)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO6", + "mw": 209.2, + "polararea": 112.93, + "xlogp": -0.83, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "COCC(C)OCC(OC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O7", + "mw": 250.25, + "polararea": 102.29, + "xlogp": -0.16, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "COCn1ncc(C)c1C(CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16N2O6", + "mw": 272.26, + "polararea": 110.88, + "xlogp": 0.41, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": -0.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "NCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(N)c1c(CC(=O)O)c(C(=O)O)nn1CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 118.44, + "xlogp": 0.64, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=C(O)C(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 111.9, + "xlogp": 0.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(COC(CO)CCC(=O)O)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 122.52, + "xlogp": -0.66, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCC(CC(C(=O)O)C(=O)O)C(O)C(C)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O6", + "mw": 248.27, + "polararea": 115.06, + "xlogp": 0.18, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "O=C(O)COC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 104.06, + "xlogp": -1.47, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CO)C(C(=O)O)C(C)(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 115.06, + "xlogp": -0.46, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "O=C(O)CCCCCC1(C(=O)COCC(=O)O)CCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O6", + "mw": 300.35, + "polararea": 100.9, + "xlogp": 2.25, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_090655_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_090655_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..7ee13631d41def135abf06e8637ed144962b734c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_090655_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCCCC(CC(=O)O)C(C)=C(COCC(O)C(=O)O)OC,318.37,1.65,113.29,3,12 +1,1,CC(COCCCCCC(=O)O)CC(=O)O,232.28,1.76,83.83,2,10 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,0,CCNC=O.CCO.O=C(O)CO.O=CCO.O=CO,301.29,-2.31,181.46,6,4 +5,1,O=C(O)CC1(CCCNCCC(O)O)CCC(C(=O)O)CC1,317.38,0.79,127.09,5,10 +6,0,C.CCO.O=C(O)C(=O)O.O=CO,198.17,-0.51,132.13,4,0 +7,1,COCC(C(=O)O)C(=O)O,148.11,-0.58,83.83,2,4 +8,0,C.CCN.O=CO.O=CO,153.18,0.0,100.62,3,0 +9,1,CCCOCCOC(C(=O)O)C(=O)O,206.19,-0.03,93.06,2,8 +10,1,NC(CC(=O)O)OCC(=O)O,163.13,-1.15,109.85,3,5 +11,0,CC(=CN)CCCN(C(=O)O)C(=O)O,202.21,1.29,103.86,3,4 +12,0,CC=O.CCCCCC(=O)O.CCOCCOCCCO.O=CO,354.44,1.98,130.36,3,11 +13,1,CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O,271.36,2.42,86.63,3,11 +14,1,CCC(C(=O)O)C(C)OC(CO)C(=O)O,220.22,-0.05,104.06,3,7 +15,1,CC(C(=O)O)C(O)C(=O)O,148.11,-0.85,94.83,3,3 +16,1,CC(=O)C(C(=O)O)C(=O)O,146.1,-0.64,91.67,2,3 +17,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +18,1,CCOCCOCC(COCCOCC)(CC(=O)O)OCCC(=O)O,366.41,0.8,120.75,2,18 +19,1,CCCC(CC(=O)O)C(=O)OC(C)C(=O)O,232.23,0.89,100.9,2,7 +20,0,CC.CN.O=CO.O=CO,153.18,0.0,100.62,3,0 +21,1,COC(CCC(=O)O)CC(=O)O,176.17,0.34,83.83,2,6 +22,1,CCOCCCC(O)(C(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +23,1,COCCOOCCOCC(N)=C(C(=O)O)C(=O)O,279.25,-1.02,137.54,3,11 +24,1,O=C(O)CCCCC(CC(=O)O)N1CCOCCOCCNC(=O)C1,360.41,-0.06,125.4,3,8 +25,0,CC(=O)N(CN(C)C(=O)O)C(=O)O,190.15,0.08,98.15,2,2 +26,1,NC(C(=O)O)(C(=O)NCCOCCC(=O)O)C1COCCO1,320.3,-2.21,157.41,4,9 +27,0,CC(=O)O.O=CCNCCOCCO.O=CO,253.25,-1.42,133.16,4,7 +28,1,CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O,305.33,0.6,122.16,3,12 +29,1,CCOCC(CCC=C(OCC(=O)O)C(=O)O)OCC(=O)NCCO,363.36,-0.63,151.62,4,15 +30,1,CCCC=C(C(=O)O)C(C)C(=O)O,186.21,1.52,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O,321.33,-0.91,122.6,2,14 +33,1,CCCCC(CCOC(=O)O)C(=O)O,204.22,1.96,83.83,2,7 +34,1,CCOCCOC(C(=O)O)C(CC)c1ccc(COCC(=O)O)nn1,356.38,1.08,128.07,2,13 +35,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +36,0,CC=O.NCCOCCOCC(=O)O.O=CO,253.25,-1.03,136.15,3,7 +37,1,CCC(C(O)NC(C)=O)C(C(=O)O)C(=O)O,233.22,-0.75,123.93,4,6 +38,0,CCNC(=O)CC.O=CO.O=CO,193.2,-0.07,103.7,3,2 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)CCC(CC(=O)C(=O)O)OO,206.15,-0.25,121.13,3,7 +41,1,CCOCC(C(=O)O)C(CCC(=O)O)OCCOC,278.3,0.62,102.29,2,12 +42,1,CC(C(=O)O)C(O)C(=O)O,148.11,-0.85,94.83,3,3 +43,0,C.C.CC.O=CO.O=CO,154.21,1.7,74.6,2,0 +44,1,CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O,319.4,1.51,105.09,3,16 +45,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +46,1,CCN(C=C(C)CC(=O)O)C(O)C(=O)O,217.22,0.09,98.07,3,6 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,0,CCCC(CC(=O)O)N(CC(C)CCN)C(=O)O,260.33,1.59,103.86,3,9 +49,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +50,1,CC(=O)NCCCC(CCOCC(=O)O)C(=O)O,261.27,0.09,112.93,3,10 +51,0,C.CC.O=C(O)CC(=O)O,150.17,1.21,74.6,2,2 +52,1,CC(C)(OCCC(=O)O)OCC(=O)O,206.19,0.31,93.06,2,7 +53,1,CCC(CC(=O)O)CC(=O)O,160.17,0.96,74.6,2,5 +54,1,CCCOCCC(CCC(=O)O)C(=O)O,218.25,1.37,83.83,2,9 +55,1,C=C(N)C(CC(=O)O)C(=O)O,159.14,-0.37,100.62,3,4 +56,1,CCCCCN(CCNC)CCC(C(=O)O)C(=O)O,274.36,0.87,89.87,3,12 +57,1,O=CCC(CCOCCOCCOCNCCOCC(=O)O)C(=O)O,365.38,-0.64,140.62,3,19 +58,1,CCC(C)C(CC(=O)O)(C(=O)O)C(O)CC,232.28,1.35,94.83,3,7 +59,0,O=C(O)NCC(O)CC(O)C(=O)O,193.16,-1.55,127.09,5,5 +60,0,C.NCCNC(=O)O.O=CO,166.18,-0.45,112.65,4,2 +61,1,CC(CCOCCOCCCC(=O)O)CC(=O)O,262.3,1.39,93.06,2,12 +62,1,NC(=O)C(CC(=O)O)C(=O)O,161.11,-1.35,117.69,3,4 +63,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +64,1,Cc1ccc(C(CCC(=O)O)C(=O)O)c(OCCOCCO)c1,326.35,1.42,113.29,3,11 +65,1,CC(C)C(CCCCC(=O)O)CC(=O)O,216.28,2.38,74.6,2,8 +66,1,CCNC=C(C(=O)O)C(=O)OCCC(=O)O,231.2,-0.42,112.93,3,7 +67,1,N=C(C(=O)OCC(=O)O)C(=CO)C(=O)O,217.13,-0.84,144.98,4,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,CNCN(CC(=O)O)C(C)C(=O)O,190.2,-0.98,89.87,3,6 +70,0,CC(C)C(=O)O.CCOCCOCCC(=O)O.CN(C)C,309.4,1.42,96.3,2,8 +71,1,CCCC(CCOCC(=O)O)C(COCC)N(CCC(=O)O)C(C)=N,360.45,2.07,120.15,3,15 +72,1,CCOOCC(C(=O)O)C(=O)O,178.14,-0.26,93.06,2,6 +73,1,CN(CCOCCC1(C(=O)O)COC1)CCN1CCC(C(=O)O)CC1,358.44,0.22,99.54,2,11 +74,1,CC(CCOCCC(O)C(=O)O)C(C)COCCCC(=O)O,320.38,1.38,113.29,3,14 +75,1,COC(CCC=O)OC(C(=O)O)C(=O)O,220.18,-0.51,110.13,2,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,C.CNC(=O)O.O.O=CO,155.15,-0.6,118.13,3,0 +78,1,CCCOOC(CCOCC(=O)O)OCCOCC(=O)O,310.3,0.28,120.75,2,15 +79,0,C.CN.O=C(O)CC(=O)O,151.16,-0.24,100.62,3,2 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CCC(OCCN)=C(OCC(=O)O)C(=O)O,233.22,-0.23,119.08,3,8 +82,0,COCCNC(C)=O.O=CO.O=CO,209.2,-0.83,112.93,3,3 +83,1,COCC(C)OCC(OC)C(C(=O)O)C(=O)O,250.25,-0.16,102.29,2,9 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(NCC(=O)O)C(=O)O,147.13,-0.87,86.63,3,4 +87,1,COCn1ncc(C)c1C(CC(=O)O)OCC(=O)O,272.26,0.41,110.88,2,8 +88,1,CC(=O)OC(CC(=O)O)CC(=O)O,190.15,-0.13,100.9,2,5 +89,1,NCCCC(C(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +90,1,CCC(N)c1c(CC(=O)O)c(C(=O)O)nn1CC,255.27,0.64,118.44,3,6 +91,1,C=C(O)C(CC(=O)O)CC(=O)C(=O)O,202.16,0.19,111.9,3,6 +92,1,COC(COC(CO)CCC(=O)O)C(OC)C(=O)O,280.27,-0.66,122.52,3,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,CCC(CC(C(=O)O)C(=O)O)C(O)C(C)CO,248.27,0.18,115.06,4,8 +95,0,,0.0,0.0,0.0,0,0 +96,1,O=C(O)COC(CO)C(=O)O,164.11,-1.47,104.06,3,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCC(CO)C(C(=O)O)C(C)(O)C(=O)O,220.22,-0.46,115.06,4,6 +99,1,O=C(O)CCCCCC1(C(=O)COCC(=O)O)CCCC1,300.35,2.25,100.9,2,11 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_091443_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_091443_final.json new file mode 100644 index 0000000000000000000000000000000000000000..79781b1d14be1fdf4f78b435e4bd3d3a80f0dd52 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_091443_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CC(CNCC(=O)O)=C(CN)OCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O7", + "mw": 320.34, + "polararea": 140.34, + "xlogp": -0.97, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCC(C)C(COC(=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CCCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": -0.21, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 0, + "smiles": "C.CCOCCC(=O)O.O=C(O)CCCOO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24O9", + "mw": 300.3, + "polararea": 150.59, + "xlogp": 1.18, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCCCCCC(OCC(=O)O)C(C)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O7", + "mw": 320.38, + "polararea": 102.29, + "xlogp": 1.93, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCCC.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O6", + "mw": 194.18, + "polararea": 111.9, + "xlogp": 0.66, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "O=C(O)C1(C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.33, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CC.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "CCOCC.CO.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O6", + "mw": 210.23, + "polararea": 104.06, + "xlogp": 0.2, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "CCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "NC(=O)O.NCCNCCN.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18N4O4", + "mw": 210.23, + "polararea": 164.69, + "xlogp": -2.18, + "heavycnt": 14, + "hbonddonor": 6, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCO.COCCOCCCN.O=C(O)CCNC(=O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30N2O8", + "mw": 354.4, + "polararea": 168.41, + "xlogp": -0.95, + "heavycnt": 24, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C=C(CCC)C(=O)O.CC(=O)NCC(=O)O.CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO6", + "mw": 277.32, + "polararea": 123.93, + "xlogp": 0.63, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CCNC.CCNCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23N3O4", + "mw": 225.29, + "polararea": 124.68, + "xlogp": -0.86, + "heavycnt": 15, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 106.1, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H14N2O4", + "mw": 154.17, + "polararea": 126.64, + "xlogp": -1.1, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOCCOCC(OCCOCC)=C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O8", + "mw": 362.42, + "polararea": 111.52, + "xlogp": 2.08, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "CC(=O)O.CCCCCOCC(=O)O.N=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO6", + "mw": 237.25, + "polararea": 124.75, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.C.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H19NO4", + "mw": 157.21, + "polararea": 109.6, + "xlogp": 1.47, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.5, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(CCCCO)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCC(COCCCC(=O)O)C(C)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O6", + "mw": 276.33, + "polararea": 93.06, + "xlogp": 1.77, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O.COCCOCCCNC(C)=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H35NO7", + "mw": 365.47, + "polararea": 122.16, + "xlogp": 2.31, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CNCNC(C)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O5", + "mw": 194.19, + "polararea": 115.73, + "xlogp": -1.3, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "O=C(O)C=CC=NNC=CC(=O)NCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N4O6", + "mw": 314.3, + "polararea": 149.35, + "xlogp": -0.88, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)CCCCCCOCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.29, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(CC(=O)O)C(CCCCNC(=O)CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 133.16, + "xlogp": -0.15, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(=O)NC(CC(=O)O)OCCOCCNC(=O)CCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O9", + "mw": 364.35, + "polararea": 160.49, + "xlogp": -1.44, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(C(C)C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCOCCOCC(OCC)C(CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O8", + "mw": 322.35, + "polararea": 111.52, + "xlogp": 0.64, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CCOC(=O)O.COCOC.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O7", + "mw": 212.2, + "polararea": 102.29, + "xlogp": 0.64, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "O=C(O)CCCCOCCNC(=O)CNCc1cnncc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N4O6", + "mw": 354.36, + "polararea": 150.74, + "xlogp": -0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCC(C)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 0, + "smiles": "COCCNOCCOCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO7", + "mw": 253.25, + "polararea": 114.32, + "xlogp": -0.65, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCNC(=O)CC(CC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 115.73, + "xlogp": -0.97, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CCCNC(=O)O.CCN.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18N2O4", + "mw": 194.23, + "polararea": 112.65, + "xlogp": 0.33, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCCC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO4", + "mw": 175.18, + "polararea": 86.63, + "xlogp": -0.09, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CN.O=C(O)CON1CC1=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 129.93, + "xlogp": -1.88, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCCCCCC(=O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O5", + "mw": 272.34, + "polararea": 91.67, + "xlogp": 3.02, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "C.C=CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": 0.73, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CC(C)CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC(=O)O.CCCCCCNc1ccccc1.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O4", + "mw": 312.41, + "polararea": 112.65, + "xlogp": 2.8, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CN(C)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 77.84, + "xlogp": 0.56, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "O=CCC(=O)NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -0.99, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "COC(C)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.83, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCCCNCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.26, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "C.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CCCCC.CCNCC(=O)O.O=C(O)C1CC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO4", + "mw": 261.36, + "polararea": 86.63, + "xlogp": 2.36, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": 0.36, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCOCC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O5", + "mw": 208.25, + "polararea": 83.83, + "xlogp": 1.61, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CC(CNC(=O)C(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": -0.93, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "C.CC(C)N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 100.62, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCOCOC(CC)C(C)C(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O6", + "mw": 276.33, + "polararea": 93.06, + "xlogp": 1.83, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(CS)C1NCCCCc2nnn(CCC(CC(=O)O)C(=O)O)c21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26N4O4S", + "mw": 370.48, + "polararea": 117.34, + "xlogp": 1.38, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CCC(=O)O.O=C(O)N1CCN(CO)CC1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 101.31, + "xlogp": -0.29, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "O=C(O)CNCCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -1.11, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.CCC.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 100.62, + "xlogp": 1.38, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCOCCOCC(COC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O7", + "mw": 264.27, + "polararea": 102.29, + "xlogp": 0.09, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "CC(=O)O.CC(C)C(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CO.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 115.06, + "xlogp": -1.63, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCOC(C(=O)O)(C(=O)O)C(CCCOCCOC)N(C)CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO7", + "mw": 335.4, + "polararea": 105.53, + "xlogp": 0.69, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(CCOCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.37, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "O=CCNC(=O)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C=CC(=O)O.CC(=O)O.COCCOC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O6", + "mw": 222.24, + "polararea": 93.06, + "xlogp": 0.63, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "CC(=O)O.NC=O.NCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O5", + "mw": 194.19, + "polararea": 143.71, + "xlogp": -1.39, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C=C(C=CC(=O)O)CCC.CC(=O)O.Cc1cn(C)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O4", + "mw": 297.36, + "polararea": 105.31, + "xlogp": 2.2, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCNCCN(CCN1CCNCC1)C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H34N4O4", + "mw": 358.48, + "polararea": 105.14, + "xlogp": -0.1, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "COCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.05, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "Cn1cc(CNC(=CCC(=O)O)COCOOCC(O)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20N4O8", + "mw": 360.32, + "polararea": 165.26, + "xlogp": -1.37, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 9, + "rotbonds": 13 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCCCCC(=O)NCC(CCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO5", + "mw": 315.41, + "polararea": 103.7, + "xlogp": 2.81, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "CCCCCO.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O6", + "mw": 222.24, + "polararea": 111.9, + "xlogp": 0.53, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": -0.21, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCCCC(C(NCC(=O)O)C(=O)O)N1CCOCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O5", + "mw": 302.37, + "polararea": 99.1, + "xlogp": 0.39, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.CNCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": -0.37, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCOCCN.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 126.92, + "xlogp": -0.66, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCC(=CC(=O)O)C(C#N)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15NO4", + "mw": 225.24, + "polararea": 98.39, + "xlogp": 1.8, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "NCCCCNC(=O)C(O)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14N2O6", + "mw": 246.22, + "polararea": 149.95, + "xlogp": -1.18, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.59, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 132.12, + "xlogp": -1.7, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCOCCOCC(COCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": -0.39, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO6", + "mw": 193.15, + "polararea": 137.92, + "xlogp": -1.6, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "NCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "CC(=O)O.CCC.NCCCNC(=O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24N2O5", + "mw": 264.32, + "polararea": 129.72, + "xlogp": 0.43, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.COC(=O)O.O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O8", + "mw": 214.17, + "polararea": 152.63, + "xlogp": -0.33, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "O=CCOCCOCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O7", + "mw": 276.28, + "polararea": 110.13, + "xlogp": 0.56, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CO)OCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O7", + "mw": 250.25, + "polararea": 113.29, + "xlogp": -0.42, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "CC.CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(=O)O.CCOCCOCCCCN.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H31NO7", + "mw": 313.39, + "polararea": 139.31, + "xlogp": 0.57, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_091443_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_091443_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..227fb65b682dc165b91d19e1394f2e712b0b9012 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_091443_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CC(CNCC(=O)O)=C(CN)OCCOCCOCC(=O)O,320.34,-0.97,140.34,4,14 +1,1,CCC(C)C(COC(=O)CC(=O)O)C(=O)O,232.23,0.75,100.9,2,7 +2,0,CCCO.O=CO.O=CO,152.15,-0.21,94.83,3,1 +3,0,,0.0,0.0,0.0,0,0 +4,0,C.CCOCCC(=O)O.O=C(O)CCCOO.O=CO,300.3,1.18,150.59,4,8 +5,1,CCCCCCC(OCC(=O)O)C(C)OCCOCC(=O)O,320.38,1.93,102.29,2,15 +6,0,CCCC.O=C(O)C(=O)O.O=CO,194.18,0.66,111.9,3,1 +7,1,O=C(O)C1(C(=O)O)CCC1,144.13,0.33,74.6,2,2 +8,0,CC.CN.O=CO.O=CO,153.18,0.0,100.62,3,0 +9,0,CCOCC.CO.O=C(O)CC(=O)O,210.23,0.2,104.06,3,4 +10,0,CCCCN.O=CO.O=CO,165.19,0.15,100.62,3,2 +11,0,NC(=O)O.NCCNCCN.O=CO,210.23,-2.18,164.69,6,4 +12,0,CCO.COCCOCCCN.O=C(O)CCNC(=O)CC(=O)O,354.4,-0.95,168.41,5,11 +13,0,C=C(CCC)C(=O)O.CC(=O)NCC(=O)O.CCO,277.32,0.63,123.93,4,5 +14,0,CCNC.CCNCN.O=CO.O=CO,225.29,-0.86,124.68,5,3 +15,0,CC(=O)O.CCC(=O)O.O,152.15,-0.25,106.1,2,1 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,0,C.NCN.O=CO.O=CO,154.17,-1.1,126.64,4,0 +18,1,CCOCCOCC(OCCOCC)=C(CCCCC(=O)O)C(=O)O,362.42,2.08,111.52,2,17 +19,0,CC(=O)O.CCCCCOCC(=O)O.N=O,237.25,1.7,124.75,3,6 +20,0,C.C.C.N.O=CO.O=CO,157.21,1.47,109.6,3,0 +21,1,O=C(O)CCCCCCC(=O)O,174.2,1.5,74.6,2,7 +22,1,CC(CCCCO)C(C(=O)O)C(=O)O,204.22,0.57,94.83,3,7 +23,1,CCC(COCCCC(=O)O)C(C)OC(C)C(=O)O,276.33,1.77,93.06,2,11 +24,0,CCC(=O)O.CCCCCC(=O)O.COCCOCCCNC(C)=O,365.47,2.31,122.16,3,12 +25,0,CNCNC(C)=O.O=CO.O=CO,194.19,-1.3,115.73,4,2 +26,0,O=C(O)C=CC=NNC=CC(=O)NCCOCCNC(=O)O,314.3,-0.88,149.35,5,11 +27,1,O=C(O)CCCCCCOCCCCC(=O)O,246.3,2.29,83.83,2,12 +28,1,CCOC(CC(=O)O)C(CCCCNC(=O)CO)C(=O)O,305.33,-0.15,133.16,4,12 +29,1,CC(=O)NC(CC(=O)O)OCCOCCNC(=O)CCOCC(=O)O,364.35,-1.44,160.49,4,15 +30,1,CCC(C(C)C(=O)O)C(C)C(=O)O,188.22,1.45,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCOCCOCC(OCC)C(CCOCC(=O)O)C(=O)O,322.35,0.64,111.52,2,15 +33,0,CCOC(=O)O.COCOC.O=CO,212.2,0.64,102.29,2,3 +34,1,O=C(O)CCCCOCCNC(=O)CNCc1cnncc1C(=O)O,354.36,-0.35,150.74,4,13 +35,1,CCC(C)CC(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +36,0,COCCNOCCOCCC(=O)O.O=CO,253.25,-0.65,114.32,3,10 +37,1,CCNC(=O)CC(CC(=O)O)NCC(=O)O,232.24,-0.97,115.73,4,8 +38,0,CCCNC(=O)O.CCN.O=CO,194.23,0.33,112.65,4,2 +39,1,CCCC(NCC(=O)O)C(=O)O,175.18,-0.09,86.63,3,6 +40,0,CN.O=C(O)CON1CC1=O.O=CO,208.17,-1.88,129.93,3,3 +41,1,O=C(O)CCCCCCC(=O)CCCCCC(=O)O,272.34,3.02,91.67,2,13 +42,0,C.C=CO.O=CO.O=CO,152.15,0.73,94.83,3,0 +43,0,CC(C)CC(=O)O.O=CO,148.16,0.82,74.6,2,2 +44,0,CC(=O)O.CCCCCCNc1ccccc1.NCC(=O)O,312.41,2.8,112.65,4,7 +45,0,C.CN(C)C(=O)O.O=CO,151.16,0.56,77.84,2,0 +46,1,O=CCC(=O)NC(CC(=O)O)CC(=O)O,217.18,-0.99,120.77,3,7 +47,1,COC(C)C(C(=O)O)C(C)(C)C(=O)O,204.22,0.83,83.83,2,5 +48,1,O=C(O)CCCCCCNCCCCCC(=O)O,259.35,2.26,86.63,3,13 +49,0,C.O=CCC(=O)O.O=CO,150.13,-0.0,91.67,2,2 +50,0,CCCCC.CCNCC(=O)O.O=C(O)C1CC1,261.36,2.36,86.63,3,6 +51,0,CCCNC(=O)O.O=CO,149.15,0.36,86.63,3,2 +52,0,CC(=O)O.CCC(=O)O.CCOCC,208.25,1.61,83.83,2,3 +53,1,CCCNC(C(=O)O)C(=O)O,161.16,-0.48,86.63,3,5 +54,1,CC(CNC(=O)C(=O)O)OCCC(=O)O,219.19,-0.93,112.93,3,6 +55,0,C.CC(C)N.O=CO.O=CO,167.2,0.39,100.62,3,0 +56,1,CCOCOC(CC)C(C)C(C)C(C(=O)O)C(=O)O,276.33,1.83,93.06,2,10 +57,1,CC(CS)C1NCCCCc2nnn(CCC(CC(=O)O)C(=O)O)c21,370.48,1.38,117.34,4,8 +58,0,CCC(=O)O.O=C(O)N1CCN(CO)CC1,234.25,-0.29,101.31,3,2 +59,1,O=C(O)CNCCC(O)CC(=O)O,191.18,-1.11,106.86,4,7 +60,0,C.CCC.NC(=O)O.O=CO,167.2,1.38,100.62,3,0 +61,1,CCOCCOCC(COC)C(C(=O)O)C(=O)O,264.27,0.09,102.29,2,11 +62,0,CC(=O)O.CC(C)C(=O)O.N,165.19,0.98,109.6,3,1 +63,0,CO.O=C(O)CO.O=CO,154.12,-1.63,115.06,4,1 +64,1,CCOC(C(=O)O)(C(=O)O)C(CCCOCCOC)N(C)CC,335.4,0.69,105.53,2,14 +65,1,CC(CCOCCCCC(=O)O)C(=O)O,218.25,1.37,83.83,2,9 +66,1,O=CCNC(=O)C(CCCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +67,0,C=CC(=O)O.CC(=O)O.COCCOC,222.24,0.63,93.06,2,4 +68,0,,0.0,0.0,0.0,0,0 +69,0,CC(=O)O.NC=O.NCCC(=O)O,194.19,-1.39,143.71,4,2 +70,0,C=C(C=CC(=O)O)CCC.CC(=O)O.Cc1cn(C)nn1,297.36,2.2,105.31,2,4 +71,1,CCNCCN(CCN1CCNCC1)C(CCCCC(=O)O)C(=O)O,358.48,-0.1,105.14,4,14 +72,1,COCC(C)C(C(=O)O)C(=O)O,176.17,0.05,83.83,2,5 +73,1,Cn1cc(CNC(=CCC(=O)O)COCOOCC(O)C(=O)O)nn1,360.32,-1.37,165.26,4,13 +74,1,CCCCCC(=O)NCC(CCCCC(=O)O)CCC(=O)O,315.41,2.81,103.7,3,14 +75,0,CCCCCO.O=CCC(=O)O.O=CO,222.24,0.53,111.9,3,5 +76,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +77,0,CC(=O)O.CC(=O)O.CO,152.15,-0.21,94.83,3,0 +78,1,CCCCCC(C(NCC(=O)O)C(=O)O)N1CCOCC1,302.37,0.39,99.1,3,10 +79,0,C.CNCC(=O)O.O=CO,151.16,-0.37,86.63,3,2 +80,0,CCCOCCN.O=CC(=O)O.O=CO,223.22,-0.66,126.92,3,5 +81,1,CCC(=CC(=O)O)C(C#N)CCCC(=O)O,225.24,1.8,98.39,2,7 +82,0,,0.0,0.0,0.0,0,0 +83,1,NCCCCNC(=O)C(O)=C(C(=O)O)C(=O)O,246.22,-1.18,149.95,5,7 +84,1,CCCOCCC(C(=O)O)C(=O)O,190.19,0.59,83.83,2,7 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,0,CC(=O)O.NCC(=O)O.O,153.13,-1.7,132.12,3,1 +87,1,CCOCCOCC(COCC(=O)O)OCC(=O)O,280.27,-0.39,111.52,2,13 +88,0,NC(=O)CCC(=O)O.O=C(O)CO,193.15,-1.6,137.92,4,4 +89,1,NCCCC(C(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +90,0,CC(=O)O.CCC.NCCCNC(=O)CC(=O)O,264.32,0.43,129.72,4,5 +91,0,CC.COC(=O)O.O.O=C(O)C(=O)O,214.17,-0.33,152.63,3,0 +92,1,O=CCOCCOCC(CCCCC(=O)O)C(=O)O,276.28,0.56,110.13,2,13 +93,0,,0.0,0.0,0.0,0,0 +94,1,CC(CC(=O)O)C(CO)OCCOCC(=O)O,250.25,-0.42,113.29,3,10 +95,0,,0.0,0.0,0.0,0,0 +96,0,CC.O=CCC(=O)O.O=CO,164.16,0.39,91.67,2,2 +97,0,CC.CC(=O)O.CC(=O)O,150.17,1.21,74.6,2,0 +98,1,CCC(CC)C(C(=O)O)C(C)(C)C(=O)O,216.28,2.23,74.6,2,6 +99,0,C.CC(=O)O.CCOCCOCCCCN.O=C(O)CO,313.39,0.57,139.31,4,9 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_093757_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_093757_final.json new file mode 100644 index 0000000000000000000000000000000000000000..24987a140f6260e4536bcb7f3a8eb8e19d169c0e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_093757_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCCOCCOC(COCCOCC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O8", + "mw": 322.35, + "polararea": 111.52, + "xlogp": 0.64, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCC(CC)C(CO)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 94.83, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CC(N)=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 117.69, + "xlogp": -1.11, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)CCOCC(OCCC(=O)OCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O9", + "mw": 294.26, + "polararea": 139.59, + "xlogp": -1.13, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CC(=O)CCCCOCC(CCC(C)C(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O7", + "mw": 318.37, + "polararea": 110.13, + "xlogp": 1.73, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCOC.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O7", + "mw": 196.15, + "polararea": 121.13, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCNCC(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CCC(N)CCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O4", + "mw": 204.23, + "polararea": 103.86, + "xlogp": 1.16, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCOCC(OCC)C(Oc1c(C(=O)O)ccc(O)c1O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H20O9", + "mw": 344.32, + "polararea": 142.75, + "xlogp": 1.07, + "heavycnt": 24, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCC(CCCN)(C(C)C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.34, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(CCCC(CO)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 94.83, + "xlogp": 0.96, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CC(C(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC=C(CNCCOCCC(CC(=O)O)OC(CC)OCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 114.32, + "xlogp": 1.65, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCCCC(OC(C=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.69, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.NCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CCOCCC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.44, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCOC(C)CCOCCOOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": 0.3, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(CCOCCC(=O)O)CC(=O)NCCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H29NO7", + "mw": 359.42, + "polararea": 130.0, + "xlogp": 1.47, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CCNNCN.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17N3O5", + "mw": 199.21, + "polararea": 156.18, + "xlogp": -2.41, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COC(C)C(CC(=O)O)OCCN1CCNC(=CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 108.33, + "xlogp": -0.25, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "O=CCOCCOCCNCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO7", + "mw": 251.23, + "polararea": 122.16, + "xlogp": -1.41, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOCCOCC(CO)(OCCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O9", + "mw": 310.3, + "polararea": 131.75, + "xlogp": -0.68, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "COCC(CCCCCCCCCC(=O)OCC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32O7", + "mw": 360.45, + "polararea": 110.13, + "xlogp": 3.11, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 16 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(C=CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.37, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCOC(C)OCCCCC(CC)(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O7", + "mw": 320.38, + "polararea": 102.29, + "xlogp": 2.28, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCOCC(CCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.81, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "Cc1cccnc1CCCOC(CCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H25NO7", + "mw": 355.39, + "polararea": 115.18, + "xlogp": 1.3, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CCOC(CN)=C(CC(O)C(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO7", + "mw": 249.22, + "polararea": 139.31, + "xlogp": -0.28, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC1(CCCCC(C(=O)O)C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCCC(O)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.47, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)COC(CO)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O7", + "mw": 206.15, + "polararea": 121.13, + "xlogp": -1.51, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCCCC(CCC(=O)O)C(COCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O6", + "mw": 276.33, + "polararea": 104.06, + "xlogp": 1.37, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "O=C(O)C(O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H4O6", + "mw": 148.07, + "polararea": 115.06, + "xlogp": -0.52, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CC(COCN)CN(CCOCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O6", + "mw": 320.39, + "polararea": 122.32, + "xlogp": 0.21, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCN(C=C(C)CC(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 98.07, + "xlogp": 0.09, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOCCC(O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)COCCOC1(CC(=O)O)CCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 105.09, + "xlogp": -0.3, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCC(CCC(=O)O)COC1COCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 93.06, + "xlogp": 0.99, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "COCCOC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CC(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "O=C(O)C(CCCNCCN1CCCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O4", + "mw": 272.34, + "polararea": 89.87, + "xlogp": 0.63, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "O=C(O)COCCOCCOCC(OCC(=O)O)C1CCCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 123.55, + "xlogp": -0.02, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CC(C)(CNC(=O)O)NCC(O)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17N3O5", + "mw": 235.24, + "polararea": 130.92, + "xlogp": -0.79, + "heavycnt": 16, + "hbonddonor": 6, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(CC(O)CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 106.86, + "xlogp": -0.27, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "C.NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14N2O4", + "mw": 166.18, + "polararea": 112.65, + "xlogp": -0.45, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCOCCOCCC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(CCCCCCC(=O)O)COCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O7", + "mw": 334.41, + "polararea": 102.29, + "xlogp": 2.18, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCCC(O)(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 94.83, + "xlogp": 1.25, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "NC=NC=C(C(=O)O)C(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10N2O6", + "mw": 230.18, + "polararea": 139.28, + "xlogp": -1.04, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCC(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.95, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "CN(CCCNC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 89.87, + "xlogp": -0.34, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCCCN(CCC(CCOCC)C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 87.07, + "xlogp": 2.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCOCCN1CCC(CCCOCC(=O)O)CC1CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H29NO7", + "mw": 359.42, + "polararea": 113.37, + "xlogp": 1.03, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCC(C)(CCOCCN1CCCN(CCCC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 90.31, + "xlogp": 1.77, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCCC(C(O)CCCCC(=O)O)N(C)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO5", + "mw": 317.43, + "polararea": 98.07, + "xlogp": 2.35, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(NCCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 95.86, + "xlogp": -0.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CNC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)NCO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -0.71, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "NCCOC(COCC(=O)O)OCCOCC(=O)O.O=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO10", + "mw": 313.26, + "polararea": 171.68, + "xlogp": -1.43, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 9, + "rotbonds": 13 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": -0.91, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCNCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 112.93, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCOCC(NCC(=O)O)OC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 105.09, + "xlogp": -0.49, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCNC(=O)CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.71, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(N)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCOCC(OC(CCNC(C)=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO7", + "mw": 277.27, + "polararea": 122.16, + "xlogp": -0.53, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCC(C)(NC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.56, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CC(C)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CN1CCC(CN)CC1C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 103.86, + "xlogp": 0.22, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "C=CCC(C)(CC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O5", + "mw": 200.19, + "polararea": 91.67, + "xlogp": 0.7, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCOCCOC(OC(=O)O)C(CCC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O8", + "mw": 280.27, + "polararea": 111.52, + "xlogp": 0.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CC(CC(=O)C(C)(C(=O)O)C(=O)O)OCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O7", + "mw": 248.23, + "polararea": 121.13, + "xlogp": -0.48, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCOC(CCOCC(=O)O)(CC(=O)O)N1CCCC1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO7", + "mw": 303.31, + "polararea": 113.37, + "xlogp": 0.31, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_093757_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_093757_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..61a5dad38d808d289adabe32a7233f9794a99489 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_093757_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCCOCCOC(COCCOCC)C(C(=O)O)C(=O)O,322.35,0.64,111.52,2,15 +1,1,CCC(CC)C(CO)(C(=O)O)C(C)C(=O)O,232.28,1.21,94.83,3,7 +2,0,CC(N)=O.O=CO.O=CO,151.12,-1.11,117.69,3,0 +3,0,,0.0,0.0,0.0,0,0 +4,1,O=C(O)CCOCC(OCCC(=O)OCCO)C(=O)O,294.26,-1.13,139.59,3,12 +5,1,CC(=O)CCCCOCC(CCC(C)C(=O)O)OCC(=O)O,318.37,1.73,110.13,2,14 +6,0,CCOC.O=C(O)C(=O)O.O=CO,196.15,-0.49,121.13,3,1 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +9,1,CCNCC(CC)C(C(=O)O)C(=O)O,203.24,0.41,86.63,3,7 +10,1,NC(CCC(=O)O)CC(=O)O,161.16,-0.35,100.62,3,5 +11,0,CCC(N)CCCN(C(=O)O)C(=O)O,204.23,1.16,103.86,3,5 +12,1,CCOCC(OCC)C(Oc1c(C(=O)O)ccc(O)c1O)C(=O)O,344.32,1.07,142.75,4,10 +13,1,CCCCC(CCCN)(C(C)C)C(C(=O)O)C(=O)O,273.37,2.34,100.62,3,10 +14,1,CCC(CCCC(CO)C(=O)O)C(=O)O,218.25,0.96,94.83,3,8 +15,1,CC(C(=O)O)C(O)C(=O)O,148.11,-0.85,94.83,3,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +18,1,CC=C(CNCCOCCC(CC(=O)O)OC(CC)OCC)C(=O)O,361.44,1.65,114.32,3,16 +19,1,CCCCCC(OC(C=O)C(=O)O)C(=O)O,232.23,0.69,100.9,2,9 +20,0,C.C.NCC(=O)O.O=CO,153.18,0.0,100.62,3,1 +21,1,CCC(CCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,6 +22,1,CCOCCC(O)C(C(=O)O)C(=O)O,206.19,-0.44,104.06,3,7 +23,1,CCOC(C)CCOCCOOC(C(=O)O)C(=O)O,280.27,0.3,111.52,2,12 +24,1,CCCCC(C(=O)O)C(CCOCCC(=O)O)CC(=O)NCCC=O,359.42,1.47,130.0,3,16 +25,0,CCNNCN.O.O=CO.O=CO,199.21,-2.41,156.18,5,3 +26,1,COC(C)C(CC(=O)O)OCCN1CCNC(=CC(=O)O)C1,316.35,-0.25,108.33,3,9 +27,0,O=CCOCCOCCNCC(=O)O.O=CO,251.23,-1.41,122.16,3,10 +28,1,CCOCCOCC(CO)(OCCC(=O)O)OCC(=O)O,310.3,-0.68,131.75,3,14 +29,1,COCC(CCCCCCCCCC(=O)OCC(=O)O)C(C)C(=O)O,360.45,3.11,110.13,2,16 +30,1,CCC(C=CC(=O)O)C(C)C(=O)O,186.21,1.37,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCOC(C)OCCCCC(CC)(OCCC(=O)O)C(=O)O,320.38,2.28,102.29,2,14 +33,1,CCOCC(CCOC(=O)O)C(=O)O,206.19,0.81,93.06,2,7 +34,1,Cc1cccnc1CCCOC(CCOCCOCC(=O)O)C(=O)O,355.39,1.3,115.18,2,14 +35,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +36,1,CCOC(CN)=C(CC(O)C(=O)O)OC(=O)O,249.22,-0.28,139.31,4,7 +37,1,CC1(CCCCC(C(=O)O)C(=O)O)CCC1,228.29,2.52,74.6,2,7 +38,1,CCCC(O)(CCC(=O)O)C(=O)O,190.19,0.47,94.83,3,6 +39,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +40,1,O=C(O)COC(CO)CC(=O)C(=O)O,206.15,-1.51,121.13,3,7 +41,1,CCCCC(CCC(=O)O)C(COCCO)C(=O)O,276.33,1.37,104.06,3,12 +42,1,O=C(O)C(O)=C(O)C(=O)O,148.07,-0.52,115.06,4,2 +43,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +44,1,CC(COCN)CN(CCOCCCCC(=O)O)CC(=O)O,320.39,0.21,122.32,3,15 +45,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +46,1,CCN(C=C(C)CC(=O)O)C(O)C(=O)O,217.22,0.09,98.07,3,6 +47,1,CCOCCC(O)(CC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +48,1,O=C(O)COCCOC1(CC(=O)O)CCNCC1,261.27,-0.3,105.09,3,8 +49,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +50,1,CCC(CCC(=O)O)COC1COCC1C(=O)O,260.29,0.99,93.06,2,8 +51,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +52,1,COCCOC(CCC(=O)O)C(=O)O,206.19,-0.03,93.06,2,8 +53,1,CCC(CC(=O)O)CC(=O)O,160.17,0.96,74.6,2,5 +54,1,CCCCCCC(OCC(=O)O)C(=O)O,218.25,1.51,83.83,2,9 +55,1,CC(O)C(CC(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +56,1,O=C(O)C(CCCNCCN1CCCCC1)C(=O)O,272.34,0.63,89.87,3,9 +57,1,O=C(O)COCCOCCOCC(OCC(=O)O)C1CCCNCC1,363.41,-0.02,123.55,3,14 +58,0,CC(C)(CNC(=O)O)NCC(O)NC(=O)O,235.24,-0.79,130.92,6,6 +59,0,CC(CC(O)CNC(=O)O)C(=O)O,191.18,-0.27,106.86,4,5 +60,0,C.NCCNC(=O)O.O=CO,166.18,-0.45,112.65,4,2 +61,1,CCOCCOCCC(CCCC(=O)O)C(=O)O,262.3,1.39,93.06,2,12 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,CC.CC.O=CO.O=CO,152.19,1.45,74.6,2,0 +64,1,COCC(CCCCCCC(=O)O)COCCOCCC(=O)O,334.41,2.18,102.29,2,17 +65,1,CCCC(O)(CCC(=O)O)CCC(=O)O,218.25,1.25,94.83,3,8 +66,1,NC=NC=C(C(=O)O)C(=O)OCCC(=O)O,230.18,-1.04,139.28,3,6 +67,1,CCC(C(=O)O)C(N)C(=O)OCC(=O)O,219.19,-0.95,126.92,3,6 +68,0,,0.0,0.0,0.0,0,0 +69,0,CN(CCCNC(=O)O)CC(=O)O,190.2,-0.34,89.87,3,6 +70,1,CCCCN(CCC(CCOCC)C(=O)O)C(C)C(=O)O,303.4,2.08,87.07,2,13 +71,1,CCOCCN1CCC(CCCOCC(=O)O)CC1CC(=O)C(=O)O,359.42,1.03,113.37,2,13 +72,1,CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,6 +73,1,CCC(C)(CCOCCN1CCCN(CCCC(=O)O)CC1)C(=O)O,358.48,1.77,90.31,2,12 +74,1,CCCC(C(O)CCCCC(=O)O)N(C)CCCCC(=O)O,317.43,2.35,98.07,3,14 +75,1,CCC(NCCCOC)(C(=O)O)C(=O)O,219.24,-0.07,95.86,3,8 +76,1,CNC(C)(C(=O)O)C(=O)O,147.13,-0.87,86.63,3,3 +77,0,CC(=O)O.O=C(O)NCO,151.12,-0.71,106.86,4,1 +78,0,NCCOC(COCC(=O)O)OCCOCC(=O)O.O=O,313.26,-1.43,171.68,3,13 +79,1,CN(C)C(C(=O)O)C(=O)O,147.13,-0.91,77.84,2,3 +80,0,CCCNCCOC(=O)O.O=CC(=O)O,221.21,-0.05,112.93,3,6 +81,1,CCOCC(NCC(=O)O)OC(C)C(=O)O,235.24,-0.49,105.09,3,9 +82,0,,0.0,0.0,0.0,0,0 +83,1,CCNC(=O)CCCC(C)C(C(=O)O)C(=O)O,245.27,0.71,103.7,3,8 +84,1,CCCC(O)CC(C(=O)O)C(=O)O,190.19,0.32,94.83,3,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,1,CC(N)(CC(=O)O)C(=O)O,147.13,-0.74,100.62,3,3 +87,1,CCOCC(OC(CCNC(C)=O)C(=O)O)C(=O)O,277.27,-0.53,122.16,3,10 +88,1,CCC(C)(NC(=O)C(=O)O)C(=O)O,189.17,-0.56,103.7,3,3 +89,1,CC(C)CC(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +90,1,CN1CCC(CN)CC1C(CC(=O)O)CC(=O)O,258.32,0.22,103.86,3,6 +91,1,C=CCC(C)(CC(=O)C(=O)O)C(=O)O,200.19,0.7,91.67,2,6 +92,1,CCOCCOC(OC(=O)O)C(CCC(=O)O)OC,280.27,0.94,111.52,2,11 +93,0,,0.0,0.0,0.0,0,0 +94,1,CC(CC(=O)C(C)(C(=O)O)C(=O)O)OCCO,248.23,-0.48,121.13,3,8 +95,0,,0.0,0.0,0.0,0,0 +96,1,CCC(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +97,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +98,1,CCC(CC)C(C(=O)O)C(C)(C)C(=O)O,216.28,2.23,74.6,2,6 +99,1,CCOC(CCOCC(=O)O)(CC(=O)O)N1CCCC1=O,303.31,0.31,113.37,2,10 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_095323_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_095323_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d338ba0f280cec4459eeb35675ee0ec15b08008c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_095323_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 1, + "smiles": "CCC(O)C(OCC(OCCN)C(C)C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO7", + "mw": 321.37, + "polararea": 139.31, + "xlogp": -0.07, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C(=O)O)N(CC)CCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 98.07, + "xlogp": -0.14, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.C=CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": 0.73, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCOCCOC(OCC(=O)NCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO9", + "mw": 295.24, + "polararea": 140.62, + "xlogp": -0.76, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CC(N)=C(C(=O)NCCCC(=O)O)N1CCC(C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O5", + "mw": 313.35, + "polararea": 132.96, + "xlogp": -0.05, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "COC(C)(CC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 100.9, + "xlogp": -0.48, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CN(N)CCCCN(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15N3O4", + "mw": 205.21, + "polararea": 107.1, + "xlogp": 0.23, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(C=CCC(=O)O)C(COCCO)OCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O8", + "mw": 348.39, + "polararea": 122.52, + "xlogp": 0.93, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCCCCCN(C(C)=O)C(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 94.91, + "xlogp": 1.73, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCCC(CCC(CO)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 94.83, + "xlogp": 0.96, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(CC(C)OCCOC)OC(C)COCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O8", + "mw": 362.42, + "polararea": 111.52, + "xlogp": 1.72, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCNC(=O)CC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 112.93, + "xlogp": -0.54, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CCC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9NO5", + "mw": 175.14, + "polararea": 103.7, + "xlogp": -0.95, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(C)OCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCOCCOCCC(C(=O)O)(C(=O)O)C(N)CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO6", + "mw": 277.32, + "polararea": 119.08, + "xlogp": 0.32, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CNCCOCCC(CCOCCOCCC(=O)O)(C(C)=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 131.39, + "xlogp": 0.17, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "CCC1CC(CC(=O)O)N1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 77.84, + "xlogp": 0.99, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "C=C(CN)CC(C)NC(=CC(=O)O)C(O)=C(C)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22N2O6", + "mw": 314.34, + "polararea": 142.11, + "xlogp": 0.73, + "heavycnt": 22, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCN(CCOOCC(=O)C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO7", + "mw": 249.22, + "polararea": 113.37, + "xlogp": -1.01, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCN(C)C(CCC1(CO)OCC1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 116.53, + "xlogp": -0.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(CCCN(CC=O)CCCC(=O)O)c1ccc(N)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26N2O5", + "mw": 350.42, + "polararea": 120.93, + "xlogp": 2.22, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)C=CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O4", + "mw": 186.21, + "polararea": 74.6, + "xlogp": 1.37, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "O=C(O)NCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 106.86, + "xlogp": -1.05, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(COC(COCCCC(=O)O)C(=O)CC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O8", + "mw": 320.34, + "polararea": 119.36, + "xlogp": 0.72, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCOCC(CCC(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": 0.95, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCC(Nc1cc(O)c(O)c(CCC(C)NC(=O)C(=O)O)c1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22N2O7", + "mw": 354.36, + "polararea": 156.19, + "xlogp": 0.89, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C)C(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "COC(N)COC(C)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 119.08, + "xlogp": 0.03, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "COCC(=O)OCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O7", + "mw": 234.2, + "polararea": 110.13, + "xlogp": -0.26, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCCN(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 94.91, + "xlogp": -0.61, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CC(C=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CC(=O)C(=O)O)OO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O7", + "mw": 206.15, + "polararea": 121.13, + "xlogp": -0.25, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCOC(CO)Cc1ccc(C(=O)O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H16O6", + "mw": 268.26, + "polararea": 104.06, + "xlogp": 1.02, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 42, + "valid": 0, + "smiles": "CC(=O)C(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCC(C)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCCN1CCCCC(C(CCCCC(=O)O)C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO4", + "mw": 313.44, + "polararea": 77.84, + "xlogp": 3.23, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CC(NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 86.63, + "xlogp": 0.36, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CC(=CCCC(=O)O)NC(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 86.63, + "xlogp": 1.21, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "COCCOC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": -0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CCCNCC(COC)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 95.86, + "xlogp": 0.81, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CCCC(CC(CC(C)OCC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O5", + "mw": 260.33, + "polararea": 83.83, + "xlogp": 2.39, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(O)CC(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CCCCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CC(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCOCCNCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.34, + "polararea": 95.86, + "xlogp": 1.35, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "CCCN(CCNCCNCCONCOCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31N5O6", + "mw": 365.43, + "polararea": 144.42, + "xlogp": -0.68, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CCC1(CCN(NC(=O)O)C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O4", + "mw": 230.26, + "polararea": 89.87, + "xlogp": 2.12, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CCOC(CN(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 87.07, + "xlogp": 0.09, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "CC(CN)(NC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.65, + "xlogp": -0.94, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CCOCCOC(CCC(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.38, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "O=C(O)CCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(OCCOCCOCC(O)C(=O)O)C(C)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O9", + "mw": 338.35, + "polararea": 131.75, + "xlogp": -0.25, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "COC(=O)C(C(=O)O)=C(C=CN=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H7NO7", + "mw": 229.14, + "polararea": 130.33, + "xlogp": -0.09, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 5 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CC=C(C(=O)O)C(N)C(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 126.92, + "xlogp": -1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CN(C)C(C(=O)O)N(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 81.08, + "xlogp": -1.02, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCOC(CC(=O)O)CC(CCN(C)C)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 87.07, + "xlogp": 1.93, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)COCCOCCN(CCOCC(=O)O)CCC1CCNC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 117.56, + "xlogp": -0.49, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CN(CC(O)CC(=O)O)CC1(C)CCN(CCC2(C(=O)O)CC2)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 101.31, + "xlogp": 1.11, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCC(C)CC(CC)OC(CC(CN)OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 119.08, + "xlogp": 1.49, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CC(C)N(CCO)C(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 118.3, + "xlogp": -1.45, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(C)(C(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 106.1, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCCCCCOCCC(CCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 93.06, + "xlogp": 2.56, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 15 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NCCCCCOC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CNCCCCC(C(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 1.19, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "C.CCOC(=O)O.NCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO6", + "mw": 211.21, + "polararea": 126.92, + "xlogp": 0.18, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCCCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O4", + "mw": 244.33, + "polararea": 74.6, + "xlogp": 3.3, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CC(C)CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "C.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCCCC(OC(Cn1cccn1)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18N2O5", + "mw": 270.28, + "polararea": 101.65, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCC(N)(CC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 117.69, + "xlogp": -0.78, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": -0.52, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "COCC(=CC(N)C(=O)O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 109.85, + "xlogp": 1.01, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "CC(CCC(=O)O)CCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5", + "mw": 202.21, + "polararea": 91.67, + "xlogp": 0.92, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCCC(CCCCCNNOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O5", + "mw": 276.33, + "polararea": 107.89, + "xlogp": 2.14, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 123.93, + "xlogp": -0.42, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "NCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "O=C(O)CC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCN(CC)C(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 0.89, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CCC(=O)NC(CC(=O)O)OC(=O)CCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO7", + "mw": 303.31, + "polararea": 130.0, + "xlogp": 0.89, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_095323_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_095323_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..02e598410ac5617c79f22a7c0226d76d4992a56f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_095323_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,1,CCC(O)C(OCC(OCCN)C(C)C)C(C(=O)O)C(=O)O,321.37,-0.07,139.31,4,12 +1,1,CCC(C(=O)O)C(C(=O)O)N(CC)CCO,233.26,-0.14,98.07,3,8 +2,0,C.C=CNC(=O)O.O=CO,149.15,0.73,86.63,3,1 +3,0,,0.0,0.0,0.0,0,0 +4,1,CCOCCOC(OCC(=O)NCOC(=O)O)C(=O)O,295.24,-0.76,140.62,3,11 +5,1,CC(N)=C(C(=O)NCCCC(=O)O)N1CCC(C(=O)O)CC1,313.35,-0.05,132.96,4,7 +6,1,COC(C)(CC(=O)C(=O)O)C(=O)O,190.15,-0.48,100.9,2,5 +7,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +8,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +9,1,CCCCN(CC)C(C(=O)O)C(=O)O,203.24,0.65,77.84,2,7 +10,1,CCCC(CC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +11,0,CN(N)CCCCN(C(=O)O)C(=O)O,205.21,0.23,107.1,3,5 +12,1,CCC(C=CCC(=O)O)C(COCCO)OCCOCCC(=O)O,348.39,0.93,122.52,3,16 +13,1,CCCCCCCN(C(C)=O)C(C)(C(=O)O)C(=O)O,273.33,1.73,94.91,2,9 +14,1,CCCC(CCC(CO)C(=O)O)C(=O)O,218.25,0.96,94.83,3,8 +15,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +16,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +17,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +18,1,CC=C(C(=O)O)C(CC(C)OCCOC)OC(C)COCCC(=O)O,362.42,1.72,111.52,2,15 +19,1,CCCNC(=O)CC(OCC(=O)O)C(=O)O,233.22,-0.54,112.93,3,8 +20,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +21,1,O=C(O)CCC(=O)NCC(=O)O,175.14,-0.95,103.7,3,5 +22,1,CC(C)OCCOC(C(=O)O)C(=O)O,206.19,-0.03,93.06,2,7 +23,1,CCOCCOCCC(C(=O)O)(C(=O)O)C(N)CC,277.32,0.32,119.08,3,11 +24,1,CNCCOCCC(CCOCCOCCC(=O)O)(C(C)=O)C(=O)O,363.41,0.17,131.39,3,17 +25,0,CCC1CC(CC(=O)O)N1C(=O)O,187.19,0.99,77.84,2,3 +26,1,C=C(CN)CC(C)NC(=CC(=O)O)C(O)=C(C)OCC(=O)O,314.34,0.73,142.11,5,10 +27,1,CCN(CCOOCC(=O)C(=O)O)CC(=O)O,249.22,-1.01,113.37,2,10 +28,1,CCN(C)C(CCC1(CO)OCC1OCC(=O)O)C(=O)O,305.33,-0.6,116.53,3,10 +29,1,CC(CCCN(CC=O)CCCC(=O)O)c1ccc(N)c(C(=O)O)c1,350.42,2.22,120.93,3,12 +30,1,CCC(C(=O)O)C(C)C=CC(=O)O,186.21,1.37,74.6,2,5 +31,0,O=C(O)NCCO.O=CO,151.12,-1.05,106.86,4,2 +32,1,CCC(COC(COCCCC(=O)O)C(=O)CC(=O)O)OC,320.34,0.72,119.36,2,14 +33,1,CCOCC(CCC(=O)O)OC(=O)O,206.19,0.95,93.06,2,7 +34,1,CCC(Nc1cc(O)c(O)c(CCC(C)NC(=O)C(=O)O)c1)C(=O)O,354.36,0.89,156.19,6,8 +35,1,CC(C)C(C)C(C(=O)O)C(=O)O,174.2,1.06,74.6,2,4 +36,1,COC(N)COC(C)(CCCC(=O)O)C(=O)O,249.26,0.03,119.08,3,9 +37,1,COCC(=O)OCCCC(C(=O)O)C(=O)O,234.2,-0.26,110.13,2,8 +38,1,CCCN(CC(=O)O)C(=O)C(=O)O,189.17,-0.61,94.91,2,4 +39,1,CC(C=O)C(CC(=O)O)C(=O)O,174.15,-0.0,91.67,2,5 +40,1,O=C(O)CCC(CC(=O)C(=O)O)OO,206.15,-0.25,121.13,3,7 +41,1,CCOC(CO)Cc1ccc(C(=O)O)cc1C(=O)O,268.26,1.02,104.06,3,7 +42,0,CC(=O)C(=O)O.CC(=O)O,148.11,-0.25,91.67,2,1 +43,0,CCC(C)C(=O)O.O=CO,148.16,0.82,74.6,2,2 +44,1,CCCCN1CCCCC(C(CCCCC(=O)O)C(=O)O)C1,313.44,3.23,77.84,2,10 +45,0,C.CC(NC(=O)O)C(=O)O,149.15,0.36,86.63,3,2 +46,1,CC(=CCCC(=O)O)NC(C)CC(=O)O,215.25,1.21,86.63,3,7 +47,1,COCCOC(C)(CC(=O)O)C(=O)O,206.19,-0.03,93.06,2,7 +48,1,CCCNCC(COC)C(CC(=O)O)CC(=O)O,261.32,0.81,95.86,3,11 +49,0,CC(=O)O.CCCC(=O)O,148.16,0.96,74.6,2,2 +50,1,CCCC(CC(CC(C)OCC)C(=O)O)C(=O)O,260.33,2.39,83.83,2,10 +51,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +52,1,CC(O)CC(OCCC(=O)O)C(=O)O,206.19,-0.3,104.06,3,7 +53,0,C.CC(CCC(=O)O)C(=O)O,162.18,1.21,74.6,2,4 +54,1,CCCCCCCC(CC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +55,1,CC(O)C(CC(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +56,1,CCOCCNCCCCCCC(C(=O)O)C(=O)O,275.34,1.35,95.86,3,13 +57,0,CCCN(CCNCCNCCONCOCCNC(=O)O)C(=O)O,365.43,-0.68,144.42,6,17 +58,0,CCC1(CCN(NC(=O)O)C(=O)O)CCC1,230.26,2.12,89.87,3,4 +59,0,CCOC(CN(C)C(=O)O)C(=O)O,191.18,0.09,87.07,2,5 +60,0,CC(CN)(NC(=O)O)C(=O)O,162.14,-0.94,112.65,4,3 +61,1,CCOCCOC(CCC(=O)O)C(CC)C(=O)O,262.3,1.38,93.06,2,11 +62,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +63,0,O=C(O)CCCO.O=CO,150.13,-0.46,94.83,3,3 +64,1,CC(OCCOCCOCC(O)C(=O)O)C(C)OCCC(=O)O,338.35,-0.25,131.75,3,15 +65,1,CCC(CCCCC(=O)O)CCC(=O)O,216.28,2.52,74.6,2,9 +66,1,COC(=O)C(C(=O)O)=C(C=CN=O)C(=O)O,229.14,-0.09,130.33,2,5 +67,1,CC=C(C(=O)O)C(N)C(=O)OCC(=O)O,217.18,-1.03,126.92,3,5 +68,0,,0.0,0.0,0.0,0,0 +69,1,CN(C)C(C(=O)O)N(C)CC(=O)O,190.2,-1.02,81.08,2,5 +70,1,CCOC(CC(=O)O)CC(CCN(C)C)C(CC)C(=O)O,303.4,1.93,87.07,2,12 +71,1,O=C(O)COCCOCCN(CCOCC(=O)O)CCC1CCNC1,362.42,-0.49,117.56,3,16 +72,1,CCOCCC(C(=O)O)C(=O)O,176.17,0.2,83.83,2,6 +73,1,CN(CC(O)CC(=O)O)CC1(C)CCN(CCC2(C(=O)O)CC2)CC1,356.46,1.11,101.31,3,10 +74,1,CCC(C)CC(CC)OC(CC(CN)OCC(=O)O)C(=O)O,319.4,1.49,119.08,3,13 +75,1,CC(C)N(CCO)C(O)(C(=O)O)C(=O)O,221.21,-1.45,118.3,4,6 +76,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +77,0,CC(C)(C(=O)O)C(=O)O.O,150.13,-0.64,106.1,2,2 +78,1,CCCCCCOCCC(CCOCCC(=O)O)C(=O)O,304.38,2.56,93.06,2,15 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,NCCCCCOC(=O)O.O=CC(=O)O,221.21,0.08,126.92,3,6 +81,1,CNCCCCC(C(=O)O)C(C)CC(=O)O,231.29,1.19,86.63,3,9 +82,0,C.CCOC(=O)O.NCC=O.O=CO,211.21,0.18,126.92,3,2 +83,1,CCCCCCCCCCC(C(=O)O)C(=O)O,244.33,3.3,74.6,2,11 +84,1,CC(C)CCCC(C(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +85,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +86,0,C.NC(CC(=O)O)C(=O)O,149.15,-0.49,100.62,3,3 +87,1,CCCCC(OC(Cn1cccn1)C(=O)O)C(=O)O,270.28,1.0,101.65,2,9 +88,1,CCC(N)(CC(=O)C(=O)O)C(=O)O,189.17,-0.78,117.69,3,5 +89,1,CCN(C)C(C(=O)O)C(=O)O,161.16,-0.52,77.84,2,4 +90,1,COCC(=CC(N)C(=O)O)CCCCCC(=O)O,259.3,1.01,109.85,3,10 +91,1,CC(CCC(=O)O)CCC(=O)C(=O)O,202.21,0.92,91.67,2,7 +92,1,CCCCC(CCCCCNNOC(=O)O)C(=O)O,276.33,2.14,107.89,4,12 +93,0,,0.0,0.0,0.0,0,0 +94,1,CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O,247.25,-0.42,123.93,4,8 +95,0,,0.0,0.0,0.0,0,0 +96,1,NCC(CCC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +97,1,O=C(O)CC(CO)C(=O)O,148.11,-0.85,94.83,3,4 +98,1,CCN(CC)C(C(=O)O)C(C)(C)C(=O)O,217.26,0.89,77.84,2,6 +99,1,CCC(=O)NC(CC(=O)O)OC(=O)CCCCCC(=O)O,303.31,0.89,130.0,3,11 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_095924_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_095924_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7ad53025f933bc75c25c5ec65c0da0e38f0dbf74 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_095924_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)(CC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 120.93, + "xlogp": 0.67, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(COCO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.09, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC1(C(=O)O)CCN(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H33NO8", + "mw": 355.43, + "polararea": 123.55, + "xlogp": 0.47, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.56, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CCCCCN)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.85, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H12N2O6", + "mw": 268.22, + "polararea": 129.58, + "xlogp": 0.07, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O7", + "mw": 362.46, + "polararea": 102.29, + "xlogp": 3.16, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 98.07, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)C(CCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 87.07, + "xlogp": 0.66, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.59, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_095924_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_095924_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..99e778565a95c9aec52e68c82b3c3c2ac502296c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_095924_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CCC(C(=O)O)C(C)(CC)CC(=O)O,202.25,1.99,74.6,2,6 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O,300.36,0.67,120.93,3,7 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(COCO)(CC(=O)O)C(=O)O,206.19,-0.09,104.06,3,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC1(C(=O)O)CCN(CC(=O)O)CC1,215.25,0.65,77.84,2,4 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O,330.43,0.98,90.31,2,11 +39,0,CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O,355.43,0.47,123.55,3,13 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O,258.32,1.56,110.48,4,8 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CCC(CCCCCN)(CCC(=O)O)C(=O)O,245.32,1.85,100.62,3,10 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O,268.22,0.07,129.58,3,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O,362.46,3.16,102.29,2,17 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O,260.29,-0.33,115.73,4,8 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O,245.27,1.29,98.07,3,6 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,CCCCN(CC(=O)O)C(CCOC)C(=O)O,247.29,0.66,87.07,2,10 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O,296.36,2.59,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_100841_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_100841_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7ad53025f933bc75c25c5ec65c0da0e38f0dbf74 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_100841_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)(CC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 120.93, + "xlogp": 0.67, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(COCO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.09, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC1(C(=O)O)CCN(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H33NO8", + "mw": 355.43, + "polararea": 123.55, + "xlogp": 0.47, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.56, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CCCCCN)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.85, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H12N2O6", + "mw": 268.22, + "polararea": 129.58, + "xlogp": 0.07, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O7", + "mw": 362.46, + "polararea": 102.29, + "xlogp": 3.16, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 98.07, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)C(CCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 87.07, + "xlogp": 0.66, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.59, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_100841_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_100841_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..99e778565a95c9aec52e68c82b3c3c2ac502296c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_100841_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CCC(C(=O)O)C(C)(CC)CC(=O)O,202.25,1.99,74.6,2,6 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O,300.36,0.67,120.93,3,7 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(COCO)(CC(=O)O)C(=O)O,206.19,-0.09,104.06,3,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC1(C(=O)O)CCN(CC(=O)O)CC1,215.25,0.65,77.84,2,4 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O,330.43,0.98,90.31,2,11 +39,0,CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O,355.43,0.47,123.55,3,13 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O,258.32,1.56,110.48,4,8 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CCC(CCCCCN)(CCC(=O)O)C(=O)O,245.32,1.85,100.62,3,10 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O,268.22,0.07,129.58,3,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O,362.46,3.16,102.29,2,17 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O,260.29,-0.33,115.73,4,8 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O,245.27,1.29,98.07,3,6 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,CCCCN(CC(=O)O)C(CCOC)C(=O)O,247.29,0.66,87.07,2,10 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O,296.36,2.59,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_102724_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_102724_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7ad53025f933bc75c25c5ec65c0da0e38f0dbf74 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_102724_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)(CC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 120.93, + "xlogp": 0.67, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(COCO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.09, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC1(C(=O)O)CCN(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H33NO8", + "mw": 355.43, + "polararea": 123.55, + "xlogp": 0.47, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.56, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CCCCCN)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.85, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H12N2O6", + "mw": 268.22, + "polararea": 129.58, + "xlogp": 0.07, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O7", + "mw": 362.46, + "polararea": 102.29, + "xlogp": 3.16, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 98.07, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)C(CCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 87.07, + "xlogp": 0.66, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.59, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_102724_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_102724_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..99e778565a95c9aec52e68c82b3c3c2ac502296c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_102724_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CCC(C(=O)O)C(C)(CC)CC(=O)O,202.25,1.99,74.6,2,6 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O,300.36,0.67,120.93,3,7 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(COCO)(CC(=O)O)C(=O)O,206.19,-0.09,104.06,3,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC1(C(=O)O)CCN(CC(=O)O)CC1,215.25,0.65,77.84,2,4 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O,330.43,0.98,90.31,2,11 +39,0,CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O,355.43,0.47,123.55,3,13 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O,258.32,1.56,110.48,4,8 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CCC(CCCCCN)(CCC(=O)O)C(=O)O,245.32,1.85,100.62,3,10 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O,268.22,0.07,129.58,3,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O,362.46,3.16,102.29,2,17 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O,260.29,-0.33,115.73,4,8 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O,245.27,1.29,98.07,3,6 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,CCCCN(CC(=O)O)C(CCOC)C(=O)O,247.29,0.66,87.07,2,10 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O,296.36,2.59,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_103946_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_103946_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7ad53025f933bc75c25c5ec65c0da0e38f0dbf74 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_103946_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)(CC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 120.93, + "xlogp": 0.67, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(COCO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.09, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC1(C(=O)O)CCN(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H33NO8", + "mw": 355.43, + "polararea": 123.55, + "xlogp": 0.47, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.56, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CCCCCN)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.85, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H12N2O6", + "mw": 268.22, + "polararea": 129.58, + "xlogp": 0.07, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O7", + "mw": 362.46, + "polararea": 102.29, + "xlogp": 3.16, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 98.07, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)C(CCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 87.07, + "xlogp": 0.66, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.59, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_103946_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_103946_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..99e778565a95c9aec52e68c82b3c3c2ac502296c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_103946_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CCC(C(=O)O)C(C)(CC)CC(=O)O,202.25,1.99,74.6,2,6 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O,300.36,0.67,120.93,3,7 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(COCO)(CC(=O)O)C(=O)O,206.19,-0.09,104.06,3,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC1(C(=O)O)CCN(CC(=O)O)CC1,215.25,0.65,77.84,2,4 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O,330.43,0.98,90.31,2,11 +39,0,CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O,355.43,0.47,123.55,3,13 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O,258.32,1.56,110.48,4,8 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CCC(CCCCCN)(CCC(=O)O)C(=O)O,245.32,1.85,100.62,3,10 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O,268.22,0.07,129.58,3,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O,362.46,3.16,102.29,2,17 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O,260.29,-0.33,115.73,4,8 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O,245.27,1.29,98.07,3,6 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,CCCCN(CC(=O)O)C(CCOC)C(=O)O,247.29,0.66,87.07,2,10 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O,296.36,2.59,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_110633_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_110633_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7ad53025f933bc75c25c5ec65c0da0e38f0dbf74 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_110633_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)(CC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 120.93, + "xlogp": 0.67, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(COCO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.09, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC1(C(=O)O)CCN(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H33NO8", + "mw": 355.43, + "polararea": 123.55, + "xlogp": 0.47, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.56, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CCCCCN)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.85, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H12N2O6", + "mw": 268.22, + "polararea": 129.58, + "xlogp": 0.07, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O7", + "mw": 362.46, + "polararea": 102.29, + "xlogp": 3.16, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 98.07, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)C(CCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 87.07, + "xlogp": 0.66, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.59, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_110633_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_110633_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..99e778565a95c9aec52e68c82b3c3c2ac502296c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_110633_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CCC(C(=O)O)C(C)(CC)CC(=O)O,202.25,1.99,74.6,2,6 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O,300.36,0.67,120.93,3,7 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(COCO)(CC(=O)O)C(=O)O,206.19,-0.09,104.06,3,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC1(C(=O)O)CCN(CC(=O)O)CC1,215.25,0.65,77.84,2,4 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O,330.43,0.98,90.31,2,11 +39,0,CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O,355.43,0.47,123.55,3,13 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O,258.32,1.56,110.48,4,8 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CCC(CCCCCN)(CCC(=O)O)C(=O)O,245.32,1.85,100.62,3,10 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O,268.22,0.07,129.58,3,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O,362.46,3.16,102.29,2,17 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O,260.29,-0.33,115.73,4,8 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O,245.27,1.29,98.07,3,6 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,CCCCN(CC(=O)O)C(CCOC)C(=O)O,247.29,0.66,87.07,2,10 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O,296.36,2.59,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_113655_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_113655_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7ad53025f933bc75c25c5ec65c0da0e38f0dbf74 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_113655_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)(CC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 120.93, + "xlogp": 0.67, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(COCO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.09, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC1(C(=O)O)CCN(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H33NO8", + "mw": 355.43, + "polararea": 123.55, + "xlogp": 0.47, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.56, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CCCCCN)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.85, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H12N2O6", + "mw": 268.22, + "polararea": 129.58, + "xlogp": 0.07, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O7", + "mw": 362.46, + "polararea": 102.29, + "xlogp": 3.16, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 98.07, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)C(CCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 87.07, + "xlogp": 0.66, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.59, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_113655_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_113655_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..99e778565a95c9aec52e68c82b3c3c2ac502296c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_113655_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CCC(C(=O)O)C(C)(CC)CC(=O)O,202.25,1.99,74.6,2,6 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O,300.36,0.67,120.93,3,7 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(COCO)(CC(=O)O)C(=O)O,206.19,-0.09,104.06,3,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC1(C(=O)O)CCN(CC(=O)O)CC1,215.25,0.65,77.84,2,4 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O,330.43,0.98,90.31,2,11 +39,0,CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O,355.43,0.47,123.55,3,13 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O,258.32,1.56,110.48,4,8 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CCC(CCCCCN)(CCC(=O)O)C(=O)O,245.32,1.85,100.62,3,10 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O,268.22,0.07,129.58,3,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O,362.46,3.16,102.29,2,17 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O,260.29,-0.33,115.73,4,8 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O,245.27,1.29,98.07,3,6 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,CCCCN(CC(=O)O)C(CCOC)C(=O)O,247.29,0.66,87.07,2,10 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O,296.36,2.59,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_114749_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_114749_final.json new file mode 100644 index 0000000000000000000000000000000000000000..8a6b6fc3bd77ca87517b6f0b9fc7b2e70bd7a1cb --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_114749_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)(CC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O4", + "mw": 314.43, + "polararea": 89.87, + "xlogp": 1.94, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 120.93, + "xlogp": 0.67, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 124.01, + "xlogp": 0.32, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(COCO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.09, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCC1(C(=O)O)CCN(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 0.65, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.83, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCC)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 90.31, + "xlogp": 0.98, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO7", + "mw": 349.42, + "polararea": 114.32, + "xlogp": 1.13, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.56, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 3.94, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCOCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CCCCCN)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.85, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.35, + "polararea": 96.3, + "xlogp": 0.82, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H12N2O6", + "mw": 268.22, + "polararea": 129.58, + "xlogp": 0.07, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)O.CCCCCCCC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 91.67, + "xlogp": 2.09, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O7", + "mw": 362.46, + "polararea": 102.29, + "xlogp": 3.16, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H23NO6", + "mw": 349.38, + "polararea": 112.93, + "xlogp": 2.01, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26O4", + "mw": 306.4, + "polararea": 74.6, + "xlogp": 4.45, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)c1cccnc1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO4", + "mw": 223.23, + "polararea": 87.49, + "xlogp": 1.21, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 98.07, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)C(CCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 87.07, + "xlogp": 0.66, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.59, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_114749_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_114749_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..646a7621b45dc7b3862211e540b691815b2bbc60 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_114749_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CCC(C(=O)O)C(C)(CC)CC(=O)O,202.25,1.99,74.6,2,6 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1,314.43,1.94,89.87,3,14 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O,300.36,0.67,120.93,3,7 +12,1,CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O,316.35,0.32,124.01,3,12 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(COCO)(CC(=O)O)C(=O)O,206.19,-0.09,104.06,3,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCC1(C(=O)O)CCN(CC(=O)O)CC1,215.25,0.65,77.84,2,4 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)=C(C)C(=O)O,228.29,2.83,74.6,2,8 +34,1,C#CC(CCCC)(CCCC(=O)O)C(=O)O,226.27,2.14,74.6,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O,330.43,0.98,90.31,2,11 +39,1,CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O,349.42,1.13,114.32,3,16 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O,258.32,1.56,110.48,4,8 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O,272.38,3.94,74.6,2,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCOCCC(C(=O)O)=C(C)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CCC(CCCCCN)(CCC(=O)O)C(=O)O,245.32,1.85,100.62,3,10 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O,303.35,0.82,96.3,2,6 +67,1,O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O,268.22,0.07,129.58,3,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,0,CC(=O)O.CCCCCCCC(=O)C(=O)O,232.28,2.09,91.67,2,7 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O,362.46,3.16,102.29,2,17 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,349.38,2.01,112.93,3,11 +83,1,CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O,260.29,-0.33,115.73,4,8 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1,306.4,4.45,74.6,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)O)(C(=O)O)c1cccnc1C,223.23,1.21,87.49,2,4 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O,245.27,1.29,98.07,3,6 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,CCCCN(CC(=O)O)C(CCOC)C(=O)O,247.29,0.66,87.07,2,10 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O,296.36,2.59,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_120806_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_120806_final.json new file mode 100644 index 0000000000000000000000000000000000000000..b8ccc8ff04d5656212d517f5dd4b5647ea80f851 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_120806_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.CC.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 94.83, + "xlogp": 0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "C.CC(=O)O.CC(=O)O.CCCC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22O4", + "mw": 194.27, + "polararea": 74.6, + "xlogp": 2.62, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.C.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 91.67, + "xlogp": 0.24, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C(=O)O)C1CCCc2nn(C(C)CC(=O)O)cc2C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O4", + "mw": 294.35, + "polararea": 92.42, + "xlogp": 2.13, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "O=C(O)CCCOC(CC(=O)O)C1COCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O7", + "mw": 262.26, + "polararea": 102.29, + "xlogp": 0.13, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCC1CCN(CCNCC(=O)O)CCOC(C(=O)O)=C1O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 119.33, + "xlogp": 0.26, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CC(C)CNC(C#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO4", + "mw": 199.21, + "polararea": 86.63, + "xlogp": -0.23, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCC(NCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1NCCN1CCCCCC1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22N2O5", + "mw": 298.34, + "polararea": 106.94, + "xlogp": 0.15, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "O=CCCCN1CCN(C(=O)CCC(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22N2O6", + "mw": 314.34, + "polararea": 115.22, + "xlogp": -0.32, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCOCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(N)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.O=C(O)C(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8O6", + "mw": 152.1, + "polararea": 111.9, + "xlogp": -0.51, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(N)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO6", + "mw": 207.18, + "polararea": 119.08, + "xlogp": -1.28, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCCCCC(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(=O)NC(C(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)CCF", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9FO4", + "mw": 152.12, + "polararea": 74.6, + "xlogp": 0.52, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CC(CCC(C)C(C)C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCNC(=O)C=C(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 103.7, + "xlogp": 0.24, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCC(C#CCC(=O)O)(CCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(=CC(=O)O)C=C(C=O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 100.9, + "xlogp": 0.79, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "NCC(OC(=O)CCCCN1CCC(CC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O6", + "mw": 330.38, + "polararea": 130.16, + "xlogp": 0.3, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "COCCOCCCCCOCCOC(NC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO8", + "mw": 351.4, + "polararea": 123.55, + "xlogp": 0.33, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "O=C(O)CCCC1OCC1OCCOCCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 114.32, + "xlogp": 0.7, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CC(=O)OCC(N)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCC(C(=O)O)=C(CCNC(=O)O)N(CC)N=N", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N4O4", + "mw": 258.28, + "polararea": 126.08, + "xlogp": 1.66, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCC(N)(C(=O)O)C(O)(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 141.08, + "xlogp": -1.62, + "heavycnt": 15, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(=CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.74, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.CC.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 94.83, + "xlogp": 1.59, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CCC(C)OCC(OCC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O6", + "mw": 248.27, + "polararea": 93.06, + "xlogp": 0.99, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCCCCC(C)(C(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.77, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCCC(C=O)SC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5S", + "mw": 234.27, + "polararea": 91.67, + "xlogp": 1.02, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCOCCOC(C(=O)O)C(O)CC(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O7", + "mw": 278.3, + "polararea": 113.29, + "xlogp": 0.35, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CO.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12O6", + "mw": 156.13, + "polararea": 115.06, + "xlogp": 0.17, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCC(C)(O)OCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 1.47, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCCC(OCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 93.06, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CN)CC(C)(C(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.56, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.C.C=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 91.67, + "xlogp": 0.63, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=CC(OCC)C(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)N=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO5", + "mw": 173.12, + "polararea": 104.03, + "xlogp": -0.47, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "CC(OCC(OCCOCCOC1=C(N)C=C1)C(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H23NO9", + "mw": 361.35, + "polararea": 157.77, + "xlogp": -0.92, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 14 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCOCCOC(C)C(CC(O)CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.35, + "polararea": 113.29, + "xlogp": 1.13, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=CCOOCc1[nH]ncc1C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H10N2O7", + "mw": 270.2, + "polararea": 138.81, + "xlogp": -0.39, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC(CCCCOCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.37, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "NC(=O)C(C=O)N(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12N2O6", + "mw": 232.19, + "polararea": 138.0, + "xlogp": -2.1, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.CC(=O)O.CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=CCC(C(=O)O)C(CO)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 111.9, + "xlogp": -0.25, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 72, + "valid": 0, + "smiles": "CC(=O)O.CC(C)=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 1.13, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(C=O)CN(C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 94.91, + "xlogp": 0.71, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCNC(=O)O.CN.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16N2O4", + "mw": 180.2, + "polararea": 112.65, + "xlogp": -0.06, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)O.CCOc1ccc(C(=O)O)cc1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H14O5", + "mw": 226.23, + "polararea": 83.83, + "xlogp": 1.87, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "C=C(C=CC(=O)O)C(NCO)=C(C=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H11NO6", + "mw": 241.2, + "polararea": 123.93, + "xlogp": -0.74, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCC(C(=O)O)C1C(OCC(=O)O)CCN2CCCC12", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO5", + "mw": 285.34, + "polararea": 87.07, + "xlogp": 1.05, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCCNCCC(C)OCCCCCOC(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H35NO6", + "mw": 361.48, + "polararea": 105.09, + "xlogp": 2.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCC(CNCC(=O)C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": -0.27, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CC=C(N)C(=C(C)OCC(CC)OC)n1cc(C(=O)O)c(C(=O)O)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H23N3O6", + "mw": 353.38, + "polararea": 136.9, + "xlogp": 1.77, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCN(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19N3O5", + "mw": 261.28, + "polararea": 118.97, + "xlogp": -1.47, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "COCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 95.86, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)N(CC(=O)O)C(=O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCC(CCCCCOCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H24O5", + "mw": 308.37, + "polararea": 83.83, + "xlogp": 3.3, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(C1COCC(C(=O)O)O1)C(OC(C)CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22O7", + "mw": 314.33, + "polararea": 102.29, + "xlogp": 0.76, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(C)NC)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 1.19, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 109.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "C=C(C(=O)O)N(CC)C(N)=C(C(=O)O)C(C)N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17N3O4", + "mw": 243.26, + "polararea": 129.88, + "xlogp": -0.49, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "CC(CC(=O)O)(OCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O6", + "mw": 192.17, + "polararea": 104.06, + "xlogp": -0.69, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCC(CCCOCC)C(COCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O6", + "mw": 304.38, + "polararea": 93.06, + "xlogp": 2.41, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)C(COOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 96.3, + "xlogp": 0.2, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "CC#CC(C(=O)O)(C(C)CC(=O)O)C(CC=O)CC1C#C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C16H18O5", + "mw": 290.32, + "polararea": 91.67, + "xlogp": 1.42, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CCC(N)(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.82, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_120806_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_120806_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..a55dd397696822904de7b8b0160085049f05cbcb --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_120806_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.CC.CO.O=CO.O=CO,170.2,0.67,94.83,3,0 +1,0,C.CC(=O)O.CC(=O)O.CCCC,194.27,2.62,74.6,2,1 +2,0,C.C.O=CC(=O)O.O=CO,152.15,0.24,91.67,2,1 +3,1,CC(C(=O)O)C1CCCc2nn(C(C)CC(=O)O)cc2C1,294.35,2.13,92.42,2,5 +4,1,CCC(CC)(CC(=O)O)C(C)C(=O)O,202.25,1.99,74.6,2,6 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,O=C(O)CCCOC(CC(=O)O)C1COCCO1,262.26,0.13,102.29,2,8 +8,1,CCC1CCN(CCNCC(=O)O)CCOC(C(=O)O)=C1O,316.35,0.26,119.33,4,7 +9,1,CC(C)CNC(C#CC(=O)O)C(=O)O,199.21,-0.23,86.63,3,4 +10,1,CCC(NCCOCC(=O)O)C(=O)O,205.21,-0.46,95.86,3,8 +11,1,O=C(O)C1CC(C(=O)O)C1NCCN1CCCCCC1=O,298.34,0.15,106.94,3,6 +12,1,O=CCCCN1CCN(C(=O)CCC(C(=O)O)C(=O)O)CC1,314.34,-0.32,115.22,2,9 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCOCC(CC)(CC(=O)O)C(=O)O,204.22,0.98,83.83,2,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,,0.0,0.0,0.0,0,0 +18,1,CC(N)(CCC(=O)O)C(=O)O,161.16,-0.35,100.62,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,C.O=C(O)C(=O)O.O=CO,152.1,-0.51,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,COCCOC(N)C(C(=O)O)C(=O)O,207.18,-1.28,119.08,3,7 +27,1,CCCCCC(CC)C(C(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,CC(=O)NC(C(=O)O)C(CC=O)C(=O)O,217.18,-1.13,120.77,3,6 +30,0,CC(=O)O.O=C(O)CCF,152.12,0.52,74.6,2,2 +31,1,CC(CCC(C)C(C)C(=O)O)CC(=O)O,216.28,2.23,74.6,2,7 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCNC(=O)C=C(CC(C)C(=O)O)C(=O)O,229.23,0.24,103.7,3,6 +34,1,CCC(C#CCC(=O)O)(CCOC)C(=O)O,228.24,0.98,83.83,2,6 +35,1,CC(=CC(=O)O)C=C(C=O)OC(=O)O,200.15,0.79,100.9,2,4 +36,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +37,0,,0.0,0.0,0.0,0,0 +38,1,NCC(OC(=O)CCCCN1CCC(CC(=O)O)CC1)C(=O)O,330.38,0.3,130.16,3,10 +39,1,COCCOCCCCCOCCOC(NC(C)C(=O)O)C(=O)O,351.4,0.33,123.55,3,17 +40,0,O=C(O)CCCC1OCC1OCCOCCCNC(=O)O,305.33,0.7,114.32,3,12 +41,1,CC(=O)OCC(N)(CC(=O)O)C(=O)O,205.17,-1.19,126.92,3,5 +42,1,CCCCC(C)C(C(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +43,0,CCC(C(=O)O)=C(CCNC(=O)O)N(CC)N=N,258.28,1.66,126.08,4,8 +44,1,CCCC(N)(C(=O)O)C(O)(CO)C(=O)O,221.21,-1.62,141.08,5,6 +45,1,CC(=CC(C)C(=O)O)C(=O)O,158.15,0.74,74.6,2,3 +46,0,C.CC.O=C(O)O.O=CO,154.16,1.59,94.83,3,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,CCC(C)OCC(OCC(=O)O)C(C)C(=O)O,248.27,0.99,93.06,2,9 +49,1,CCCCCC(C)(C(=O)O)C(CC)C(=O)O,230.3,2.77,74.6,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,1,CCCC(C=O)SC(CC(=O)O)C(=O)O,234.27,1.02,91.67,2,8 +52,1,CCOCCOC(C(=O)O)C(O)CC(CC)C(=O)O,278.3,0.35,113.29,3,11 +53,0,C.CO.O=C(O)O.O=CO,156.13,0.17,115.06,4,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCC(C)(O)OCC(CCC(=O)O)CC(=O)O,262.3,1.47,104.06,3,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,1,CCOCCC(OCCCC(=O)O)C(=O)O,234.25,0.75,93.06,2,10 +59,1,CCC(CN)CC(C)(C(=O)O)C(C)CC(=O)O,245.32,1.56,100.62,3,8 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.C.C=O.O=C(O)CC(=O)O,166.17,0.63,91.67,2,2 +62,1,C=CC(OCC)C(OCCC(=O)O)C(=O)O,232.23,0.52,93.06,2,9 +63,1,CCC(CC(=O)O)C(C)(CC)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)N=C(CC(=O)O)C(=O)O,173.12,-0.47,104.03,2,3 +65,0,CC(OCC(OCCOCCOC1=C(N)C=C1)C(O)C(=O)O)C(=O)O,361.35,-0.92,157.77,4,14 +66,1,CCOCCOC(C)C(CC(O)CCCC(=O)O)C(=O)O,306.35,1.13,113.29,3,13 +67,1,O=CCOOCc1[nH]ncc1C(=CC(=O)O)C(=O)O,270.2,-0.39,138.81,3,8 +68,1,CC(CCCCOCC(=O)O)CC(=O)O,218.25,1.37,83.83,2,9 +69,1,NC(=O)C(C=O)N(CCC(=O)O)CC(=O)O,232.19,-2.1,138.0,3,8 +70,0,C.CC(=O)O.CNC(=O)O,151.16,0.61,86.63,3,0 +71,1,O=CCC(C(=O)O)C(CO)CCC(=O)O,218.2,-0.25,111.9,3,8 +72,0,CC(=O)O.CC(C)=CC(=O)O,160.17,1.13,74.6,2,1 +73,1,CC(CCC(=O)O)C(C=O)CN(C)C(C)C(=O)O,259.3,0.71,94.91,2,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +76,0,CCCNC(=O)O.CN.O=CO,180.2,-0.06,112.65,4,2 +77,0,CC(=O)O.CCOc1ccc(C(=O)O)cc1,226.23,1.87,83.83,2,3 +78,1,C=C(C=CC(=O)O)C(NCO)=C(C=O)C(=O)O,241.2,-0.74,123.93,4,7 +79,1,CCC(C(=O)O)C1C(OCC(=O)O)CCN2CCCC12,285.34,1.05,87.07,2,6 +80,1,CCCNCCC(C)OCCCCCOC(CC(=O)O)C(C)C(=O)O,361.48,2.53,105.09,3,17 +81,1,CCC(CNCC(=O)C(=O)O)CC(=O)O,217.22,-0.27,103.7,3,8 +82,1,CC=C(N)C(=C(C)OCC(CC)OC)n1cc(C(=O)O)c(C(=O)O)n1,353.38,1.77,136.9,3,9 +83,1,CCN(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O,261.28,-1.47,118.97,4,8 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,COCNC(=O)O.O=CO,151.12,-0.44,95.86,3,2 +86,1,CCC(CCCC(=O)O)N(CC(=O)O)C(=O)CN,260.29,-0.11,120.93,3,9 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCC(CCCCCOCC(=O)O)c1ccccc1,308.37,3.3,83.83,2,12 +89,1,C#CCC(C1COCC(C(=O)O)O1)C(OC(C)CC)C(=O)O,314.33,0.76,102.29,2,8 +90,1,CCC(C(C)NC)C(CC)(C(=O)O)C(=O)O,231.29,1.19,86.63,3,7 +91,0,C.CC.N.O=CO.O=CO,155.19,1.23,109.6,3,0 +92,1,C=C(C(=O)O)N(CC)C(N)=C(C(=O)O)C(C)N,243.26,-0.49,129.88,4,6 +93,1,CC(CC(=O)O)(OCCO)C(=O)O,192.17,-0.69,104.06,3,6 +94,1,CCCC(CCCOCC)C(COCC(=O)O)CC(=O)O,304.38,2.41,93.06,2,14 +95,1,CCCCN(CC(=O)O)C(COOC)C(=O)O,249.26,0.2,96.3,2,10 +96,0,CCCC.O=CO.O=CO,150.17,1.21,74.6,2,1 +97,0,CC#CC(C(=O)O)(C(C)CC(=O)O)C(CC=O)CC1C#C1,290.32,1.42,91.67,2,9 +98,1,CCC(N)(CCCCC(=O)O)C(=O)O,203.24,0.82,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_124343_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_124343_final.json new file mode 100644 index 0000000000000000000000000000000000000000..2567db7fdf424c1ce92002dae68c41ab14b01f33 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_124343_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.CONC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO6", + "mw": 171.15, + "polararea": 127.36, + "xlogp": -0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCCC(OCC(CCN)NC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CC(C(=O)O)=C(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 94.83, + "xlogp": -0.54, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCCCCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 2.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOC(C)CC1CN(C(=O)O)C(C(C)=CC(=O)O)CN1C", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O5", + "mw": 314.38, + "polararea": 90.31, + "xlogp": 1.5, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CN(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12N2O5", + "mw": 204.18, + "polararea": 106.94, + "xlogp": -1.8, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C)(CCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "NCCC(=O)C(CCCCCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO5", + "mw": 301.38, + "polararea": 117.69, + "xlogp": 2.2, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(CC)N1CCC(CC)(CCC(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO4", + "mw": 313.44, + "polararea": 77.84, + "xlogp": 3.23, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(CC(=O)O)(C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.96, + "xlogp": 1.24, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.CCCCC(=O)NOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 112.93, + "xlogp": 1.24, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 117.69, + "xlogp": -1.35, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 83.83, + "xlogp": 0.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCC(N)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCCCCCC(C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.44, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CC(=O)CC(=O)C(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12O6", + "mw": 216.19, + "polararea": 108.74, + "xlogp": 0.1, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC1(CCNC(=O)O)CCN(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O4", + "mw": 216.24, + "polararea": 89.87, + "xlogp": 1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 94.83, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "O=C(O)CCC(C(=O)O)C1CCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(CCCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(CC(=CC(=O)O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 111.9, + "xlogp": 0.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O6", + "mw": 329.35, + "polararea": 143.47, + "xlogp": -0.72, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "O=C(O)CNCCCCCCCCCCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H34N2O5", + "mw": 346.47, + "polararea": 107.89, + "xlogp": 1.86, + "heavycnt": 24, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 19 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CCNCN(CCC(=O)O)C(=O)CC(OCCN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O6", + "mw": 305.33, + "polararea": 142.19, + "xlogp": -1.32, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC.N.O=C(O)CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO4", + "mw": 207.27, + "polararea": 109.6, + "xlogp": 2.29, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCCCC(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 1.78, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC.N.O=C(O)CCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO4", + "mw": 221.3, + "polararea": 109.6, + "xlogp": 2.68, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.C=CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "COCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 104.06, + "xlogp": -1.02, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C#N.O=C(O)C=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H5NO4", + "mw": 143.1, + "polararea": 98.39, + "xlogp": -0.15, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "COCCCC(CC(=O)O)=C(C)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 1.26, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(CCC(=O)O)CC(C)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 91.67, + "xlogp": 1.62, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CC(CCCC=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CN(CCCC1(C)CCC(C(=O)O)CC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 77.84, + "xlogp": 2.06, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CNOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 95.86, + "xlogp": 0.15, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)=C(CCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 83.83, + "xlogp": 2.46, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCC(=CC(=O)O)COCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O7", + "mw": 234.2, + "polararea": 102.29, + "xlogp": 0.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(C(=O)O)c1ccc(NC)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H15NO4", + "mw": 237.25, + "polararea": 86.63, + "xlogp": 2.0, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC(N)=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO5", + "mw": 163.13, + "polararea": 117.69, + "xlogp": -0.96, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "COC(C=CCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CC(CCCCC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CN1C(CCC(=O)O)=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9NO4", + "mw": 171.15, + "polararea": 77.61, + "xlogp": 0.09, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(C)(OCCOCCOC(=CO)COCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O10", + "mw": 366.36, + "polararea": 140.98, + "xlogp": 0.42, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 16 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCCCCCCCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O4", + "mw": 300.44, + "polararea": 74.6, + "xlogp": 4.86, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 15 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O5", + "mw": 269.26, + "polararea": 122.38, + "xlogp": 0.46, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCCCCCC(OC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.42, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": 0.86, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 94.83, + "xlogp": 1.74, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCN(C)C(CC(=O)O)C(CCC=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 94.91, + "xlogp": 0.85, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCCCNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.3, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCC.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO4", + "mw": 181.23, + "polararea": 100.62, + "xlogp": 0.78, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCN(C(C)=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "C=C(OC(=O)O)C(=CC(N)=O)C(C)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H11NO7", + "mw": 245.19, + "polararea": 136.15, + "xlogp": 0.69, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "COC(CCCCCCCN)=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO5", + "mw": 287.36, + "polararea": 109.85, + "xlogp": 2.14, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCC(=O)O)(OCCOCCCCOCCO)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O8", + "mw": 364.44, + "polararea": 122.52, + "xlogp": 1.54, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "NC(CCCCCC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.0, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCC(CCCCCCCCCCC(=O)O)NC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H35NO5", + "mw": 357.49, + "polararea": 103.7, + "xlogp": 4.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 17 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCNCCOC(C(=O)O)C(NC(C)=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O6", + "mw": 262.26, + "polararea": 124.96, + "xlogp": -1.34, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=C(C)N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.52, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CNC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 106.86, + "xlogp": -0.81, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCC(NC(=O)CCN)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 129.72, + "xlogp": -0.2, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O5", + "mw": 310.35, + "polararea": 116.06, + "xlogp": 1.24, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CC#CCC(CCC)OCC(OC)=C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22O7", + "mw": 314.33, + "polararea": 102.29, + "xlogp": 1.63, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(CCC1CCNCC1)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 86.63, + "xlogp": 0.94, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCOC(=CC(=O)O)CCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 1.26, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)CNCCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15NO5", + "mw": 193.2, + "polararea": 106.86, + "xlogp": -0.87, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)CCCCNCC(CCCC(=O)O)CC(O)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO6", + "mw": 305.37, + "polararea": 127.09, + "xlogp": 0.45, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "COCCC(C(=O)O)N(CCOC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 96.3, + "xlogp": -0.49, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "CC.CC(C)C(=O)O.CCCCCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H36O4", + "mw": 304.47, + "polararea": 74.6, + "xlogp": 5.36, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(CCN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_124343_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_124343_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..c526890f03e6e43444c1e348c88bae2604362693 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_124343_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.CONC(=O)O.O.O=CO,171.15,-0.67,127.36,3,1 +1,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CCCC(OCC(CCN)NC(=O)CCC(=O)O)C(=O)O,304.34,-0.05,138.95,4,12 +4,1,CCC(CC(C)(C)CC(=O)O)C(=O)O,202.25,1.99,74.6,2,6 +5,1,CC(C(=O)O)=C(CO)C(=O)O,160.12,-0.54,94.83,3,3 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCCCCN(CC(=O)O)CC(=O)O,259.35,2.21,77.84,2,12 +8,0,CCOC(C)CC1CN(C(=O)O)C(C(C)=CC(=O)O)CN1C,314.38,1.5,90.31,2,6 +9,1,CN(CC(=O)O)CC(=O)NCC(=O)O,204.18,-1.8,106.94,3,6 +10,1,CC(C)(CCCCCC(=O)O)C(=O)O,202.25,2.13,74.6,2,7 +11,1,NCCC(=O)C(CCCCCCCC(=O)O)CCC(=O)O,301.38,2.2,117.69,3,14 +12,1,CCC(CC)N1CCC(CC)(CCC(C(=O)O)C(=O)O)CC1,313.44,3.23,77.84,2,9 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(CC(=O)O)(C(=O)O)C(C)OC,204.22,0.98,83.83,2,6 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.CCC(=NC(=O)O)C(=O)O,161.16,1.24,86.96,2,2 +18,1,CC(C)(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,4 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.CCCCC(=O)NOC(=O)O.O=CO,223.22,1.24,112.93,3,3 +21,0,CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.69,3,0 +22,0,C.COC.O=CO.O=CO,154.16,0.3,83.83,2,0 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +26,1,CCCC(N)CCC(C(=O)O)C(=O)O,203.24,0.68,100.62,3,7 +27,1,CCCCCCC(C)=C(C(=O)O)C(=O)O,214.26,2.44,74.6,2,7 +28,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +29,1,CC(=O)CC(=O)C(C)(CC(=O)O)C(=O)O,216.19,0.1,108.74,2,6 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,0,CC1(CCNC(=O)O)CCN(C(=O)O)C1,216.24,1.03,89.87,3,3 +32,0,C.CC(=O)O.CO.O=CO,154.16,0.04,94.83,3,0 +33,1,O=C(O)CCC(C(=O)O)C1CCCCCC1,228.29,2.52,74.6,2,5 +34,1,C#CC(CCCCC(=O)O)CCCC(=O)O,226.27,2.14,74.6,2,9 +35,1,CC(CC(=CC(=O)O)C(=O)O)C(=O)O,202.16,0.19,111.9,3,5 +36,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O,329.35,-0.72,143.47,4,10 +39,1,O=C(O)CNCCCCCCCCCCCOCCNCC(=O)O,346.47,1.86,107.89,4,19 +40,1,CCNCN(CCC(=O)O)C(=O)CC(OCCN)C(=O)O,305.33,-1.32,142.19,4,12 +41,0,CC.N.O=C(O)CCCCCC(=O)O,207.27,2.29,109.6,3,6 +42,1,CCCCC(CC)(C(=O)O)C(=O)O,188.22,1.74,74.6,2,6 +43,1,CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O,259.35,1.78,77.84,2,9 +44,0,CC.N.O=C(O)CCCCCCC(=O)O,221.3,2.68,109.6,3,7 +45,0,C.C=CC(=O)O.CCC(=O)O,162.18,1.37,74.6,2,2 +46,0,COCO.O=CO.O=CO,154.12,-1.02,104.06,3,1 +47,0,C#N.O=C(O)C=CC(=O)O,143.1,-0.15,98.39,2,2 +48,1,COCCCC(CC(=O)O)=C(C)OCC(=O)O,246.26,1.26,93.06,2,9 +49,1,CCC(C(=O)O)=C(CCC(=O)O)CC(C)=O,228.24,1.62,91.67,2,7 +50,0,,0.0,0.0,0.0,0,0 +51,1,CC(CCCC=O)C(CC(=O)O)C(=O)O,216.23,1.17,91.67,2,8 +52,1,CN(CCCC1(C)CCC(C(=O)O)CC1)CC(=O)O,271.36,2.06,77.84,2,7 +53,0,C.CNOC(=O)O.O=CO,153.13,0.15,95.86,3,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCC(C(=O)O)=C(CCCOC)C(=O)O,258.31,2.46,83.83,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,1,CCOCC(=CC(=O)O)COCOC(=O)O,234.2,0.7,102.29,2,8 +59,1,CCC(C(=O)O)c1ccc(NC)c(C(=O)O)c1,237.25,2.0,86.63,3,5 +60,0,,0.0,0.0,0.0,0,0 +61,0,CC(N)=O.O=C(O)CC(=O)O,163.13,-0.96,117.69,3,2 +62,1,COC(C=CCCC(=O)O)COCC(=O)O,232.23,0.52,93.06,2,9 +63,1,CC(CCCCC(C)C(=O)O)C(=O)O,202.25,1.99,74.6,2,7 +64,0,CN1C(CCC(=O)O)=C1C(=O)O,171.15,0.09,77.61,2,4 +65,1,CC(C)(OCCOCCOC(=CO)COCCOCC(=O)O)C(=O)O,366.36,0.42,140.98,3,16 +66,1,CCCCCCCCCCC(CCCCC(=O)O)C(=O)O,300.44,4.86,74.6,2,15 +67,1,CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1,269.26,0.46,122.38,2,8 +68,1,CCCCCCC(OC)(C(=O)O)C(=O)O,218.25,1.51,83.83,2,8 +69,1,CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O,231.25,0.42,94.91,2,6 +70,0,C.C.CNC(=O)O.O=CO,153.18,0.86,86.63,3,0 +71,0,CC(=O)O.CCC(=O)O.CCCCCO,222.28,1.74,94.83,3,4 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CCN(C)C(CC(=O)O)C(CCC=O)CC(=O)O,259.3,0.85,94.91,2,10 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCCCCNC(C(=O)O)C(=O)O,189.21,0.3,86.63,3,7 +76,0,CCC.CCN.O=CO.O=CO,181.23,0.78,100.62,3,0 +77,1,CCCCN(C(C)=O)C(CC(=O)O)C(=O)O,231.25,0.56,94.91,2,7 +78,1,C=C(OC(=O)O)C(=CC(N)=O)C(C)OC(=O)O,245.19,0.69,136.15,3,5 +79,1,COC(CCCCCCCN)=C(CCC(=O)O)C(=O)O,287.36,2.14,109.85,3,12 +80,1,CCC(CCC(=O)O)(OCCOCCCCOCCO)C(C)C(=O)O,364.44,1.54,122.52,3,17 +81,1,NC(CCCCCC(=O)O)C(=O)C(=O)O,217.22,0.0,117.69,3,8 +82,1,CCCCC(CCCCCCCCCCC(=O)O)NC(=O)CC(=O)O,357.49,4.12,103.7,3,17 +83,1,CCNCCOC(C(=O)O)C(NC(C)=O)C(=O)O,262.26,-1.34,124.96,4,9 +84,0,C.C=C(C)N.O=CO.O=CO,165.19,0.52,100.62,3,0 +85,0,CNC(=O)O.CO.O=CO,153.13,-0.81,106.86,4,0 +86,1,CCCC(NC(=O)CCN)C(CC(=O)O)C(=O)O,260.29,-0.2,129.72,4,9 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1,310.35,1.24,116.06,3,8 +89,1,CC#CCC(CCC)OCC(OC)=C(OCC(=O)O)C(=O)O,314.33,1.63,102.29,2,11 +90,1,CC(CCC1CCNCC1)(C(=O)O)C(=O)O,229.28,0.94,86.63,3,5 +91,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +92,1,CCOC(=CC(=O)O)CCCOCCC(=O)O,246.26,1.26,93.06,2,10 +93,0,CC(=O)O.O=C(O)CNCCCO,193.2,-0.87,106.86,4,5 +94,1,O=C(O)CCCCNCC(CCCC(=O)O)CC(O)CO,305.37,0.45,127.09,5,14 +95,1,COCCC(C(=O)O)N(CCOC)CC(=O)O,249.26,-0.49,96.3,2,10 +96,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,0,CC.CC(C)C(=O)O.CCCCCCCCCCC(=O)O,304.47,5.36,74.6,2,10 +98,1,CC(CCC(=O)O)C(CCN)C(=O)O,203.24,0.54,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_125247_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_125247_final.json new file mode 100644 index 0000000000000000000000000000000000000000..2d4a4781a236dba8aad51dfa4051c09a1420ed1b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_125247_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C=O.CONC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO6", + "mw": 167.12, + "polararea": 112.93, + "xlogp": -0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCCN(CCCCCNC(=O)CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O5", + "mw": 302.37, + "polararea": 106.94, + "xlogp": 0.93, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(CC(C)(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 106.1, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCC(CCCC)N(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 2.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CC(CCCNC(=O)O)OCCN1CCC(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O5", + "mw": 316.4, + "polararea": 99.1, + "xlogp": 1.63, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CN(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12N2O5", + "mw": 204.18, + "polararea": 106.94, + "xlogp": -1.8, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C)(CCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "C=O.CC(C)C(=O)O.CCCCCCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32O5", + "mw": 304.43, + "polararea": 91.67, + "xlogp": 4.14, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "O=C(O)C(CCCCCCCCCCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O5", + "mw": 316.44, + "polararea": 94.83, + "xlogp": 3.84, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 16 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "COCCC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.CCCCC(=O)NOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 112.93, + "xlogp": 1.24, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 117.69, + "xlogp": -1.35, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 83.83, + "xlogp": 0.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.O=C(O)CNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 121.63, + "xlogp": -1.09, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCCC(CN)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 100.62, + "xlogp": 0.6, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=C(O)CCCNC(=O)C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -0.99, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC(C)(CCNC(=O)O)CCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": 1.33, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CC.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CCCC(=O)O.CCCO.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O7", + "mw": 238.24, + "polararea": 132.13, + "xlogp": 0.42, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CCCC(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(CC(=CC(=O)O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 111.9, + "xlogp": 0.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "NC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O6", + "mw": 329.35, + "polararea": 143.47, + "xlogp": -0.72, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCCC1(NCC(=O)O)CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H35NO4", + "mw": 341.49, + "polararea": 86.63, + "xlogp": 4.35, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CN(Cc1o[nH]c1C(=O)O)C(=O)CC(OCCN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O7", + "mw": 303.27, + "polararea": 159.09, + "xlogp": -0.92, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 1.78, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC.N.O=C(O)CCCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO4", + "mw": 221.3, + "polararea": 109.6, + "xlogp": 2.68, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.O=CO.O=CO.OCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12O6", + "mw": 156.13, + "polararea": 115.06, + "xlogp": -1.03, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N#N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6N2O4", + "mw": 146.1, + "polararea": 122.18, + "xlogp": -0.03, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(CCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O4", + "mw": 244.33, + "polararea": 74.6, + "xlogp": 3.3, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(CCCC(C)=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 91.67, + "xlogp": 1.62, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C=CC=O.CCC.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 91.67, + "xlogp": 1.72, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCOC(=CCCC(=O)O)CC1(C(=O)O)CCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O5", + "mw": 270.32, + "polararea": 83.83, + "xlogp": 2.81, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.NOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 109.85, + "xlogp": 0.53, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCC(C)(NCC)C(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO4", + "mw": 257.33, + "polararea": 86.63, + "xlogp": 2.03, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOCCC(OC)C(OC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O7", + "mw": 236.22, + "polararea": 102.29, + "xlogp": 0.58, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CC)(C(=O)O)N(CCCN)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 103.86, + "xlogp": 0.37, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC(C)=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "COCCOC(C=CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCC(CC(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 1.27, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CC(CCC(=O)O)=C(CCCCC(=O)O)COCCCCCCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H34O6", + "mw": 358.48, + "polararea": 104.06, + "xlogp": 3.77, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 17 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCOC(CC(=O)O)=C(CCCCOCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O7", + "mw": 304.34, + "polararea": 102.29, + "xlogp": 1.67, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O5", + "mw": 269.26, + "polararea": 122.38, + "xlogp": 0.46, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "COCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.37, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.42, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": 0.86, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CCCN(CCC(=O)O)C(=O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 94.91, + "xlogp": 1.34, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CC(COC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O6", + "mw": 166.13, + "polararea": 115.33, + "xlogp": -0.42, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "NCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCN.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16N2O4", + "mw": 180.2, + "polararea": 112.65, + "xlogp": -0.06, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "O=C(O)CCCC(=CC1CCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.44, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "Cn1cc(C(N)=O)nn1.O=C(O)O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10N4O7", + "mw": 250.17, + "polararea": 188.86, + "xlogp": -0.64, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C1CO1.CCCCCCC.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H31NO5", + "mw": 293.4, + "polararea": 113.15, + "xlogp": 2.5, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCC(=O)O)(OCCCCOCCOCCO)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O8", + "mw": 364.44, + "polararea": 122.52, + "xlogp": 1.54, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 17 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "O=C(O)CCCCCCNC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.22, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCCCCNC(CCCCCNC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 115.73, + "xlogp": 2.54, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 17 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)CNC(=O)CCCNCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O6", + "mw": 262.26, + "polararea": 124.96, + "xlogp": -1.34, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.39, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CNC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 106.86, + "xlogp": -0.81, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCNC(=O)CCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O5", + "mw": 310.35, + "polararea": 116.06, + "xlogp": 1.24, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCCCCCCOCC(CC)=C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 93.06, + "xlogp": 3.21, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCCN(C)C(C)CC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.28, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCn1cnc(NC(=O)CC(=O)O)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H11N3O5", + "mw": 241.2, + "polararea": 121.52, + "xlogp": 0.01, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.NCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.21, + "polararea": 120.85, + "xlogp": -0.49, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCN(CCCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 77.84, + "xlogp": 3.38, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 15 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)C(CCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 87.07, + "xlogp": 0.66, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCCCCCC(CCCCCC(=O)O)CC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O4", + "mw": 300.44, + "polararea": 74.6, + "xlogp": 4.72, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 14 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "NCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_125247_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_125247_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..120bd93c29b01211552f563c06250542aed3bf3f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_125247_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C=O.CONC(=O)O.O=CO,167.12,-0.67,112.93,3,1 +1,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CCCN(CCCCCNC(=O)CCC(=O)O)CC(=O)O,302.37,0.93,106.94,3,13 +4,1,CCC(CC(C)(C)CC(=O)O)C(=O)O,202.25,1.99,74.6,2,6 +5,0,CCC(=O)O.CCC(=O)O.O,166.17,0.14,106.1,2,2 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCC(CCCC)N(CC(=O)O)CC(=O)O,259.35,2.21,77.84,2,11 +8,0,CC(CCCNC(=O)O)OCCN1CCC(CC(=O)O)CC1,316.4,1.63,99.1,3,10 +9,1,CN(CC(=O)O)CC(=O)NCC(=O)O,204.18,-1.8,106.94,3,6 +10,1,CC(C)(CCCCCC(=O)O)C(=O)O,202.25,2.13,74.6,2,7 +11,0,C=O.CC(C)C(=O)O.CCCCCCCCCCC(=O)O,304.43,4.14,91.67,2,10 +12,1,O=C(O)C(CCCCCCCCCCCCCCO)C(=O)O,316.44,3.84,94.83,3,16 +13,0,,0.0,0.0,0.0,0,0 +14,1,COCCC(CCCC(=O)O)C(=O)O,204.22,0.98,83.83,2,8 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,4 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.CCCCC(=O)NOC(=O)O.O=CO,223.22,1.24,112.93,3,3 +21,0,CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.69,3,0 +22,0,C.COC.O=CO.O=CO,154.16,0.3,83.83,2,0 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.O=C(O)CNCC(=O)O,150.13,-1.09,121.63,4,4 +25,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +26,1,CCCCC(CN)=C(C(=O)O)C(=O)O,201.22,0.6,100.62,3,6 +27,1,CCCCCCCCC(C(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +28,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +29,1,O=C(O)CCCNC(=O)C(=O)CC(=O)O,217.18,-0.99,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,0,CC(C)(CCNC(=O)O)CCNC(=O)O,218.25,1.33,98.66,4,6 +32,0,C.CC.CC(=O)O.O=CO,152.19,1.45,74.6,2,0 +33,0,CCCC(=O)O.CCCO.O=C(O)C(=O)O,238.24,0.42,132.13,4,3 +34,1,C#CCCC(CCCC(=O)O)CCC(=O)O,226.27,2.14,74.6,2,9 +35,1,CC(CC(=CC(=O)O)C(=O)O)C(=O)O,202.16,0.19,111.9,3,5 +36,1,NC(CCC(=O)O)C(=O)O,147.13,-0.74,100.62,3,4 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O,329.35,-0.72,143.47,4,10 +39,1,O=C(O)CCCCCCCCCCC1(NCC(=O)O)CCCCC1,341.49,4.35,86.63,3,14 +40,1,CN(Cc1o[nH]c1C(=O)O)C(=O)CC(OCCN)C(=O)O,303.27,-0.92,159.09,4,9 +41,1,NCC(CCCCC(=O)O)CC(=O)O,203.24,0.68,100.62,3,8 +42,1,CCCCCCC(C(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +43,1,CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O,259.35,1.78,77.84,2,9 +44,0,CC.N.O=C(O)CCCCCCC(=O)O,221.3,2.68,109.6,3,7 +45,0,C.CCC(=O)O.CCC(=O)O,164.2,1.6,74.6,2,2 +46,0,C.O=CO.O=CO.OCO,156.13,-1.03,115.06,4,0 +47,0,N#N.O=C(O)CCC(=O)O,146.1,-0.03,122.18,2,3 +48,1,CC(CCCCCCCCC(=O)O)CC(=O)O,244.33,3.3,74.6,2,11 +49,1,CCC(C(=O)O)=C(CCCC(C)=O)C(=O)O,228.24,1.62,91.67,2,7 +50,0,,0.0,0.0,0.0,0,0 +51,0,C=CC=O.CCC.O=C(O)CCC(=O)O,218.25,1.72,91.67,2,4 +52,1,CCOC(=CCCC(=O)O)CC1(C(=O)O)CCCC1,270.32,2.81,83.83,2,8 +53,0,C.C.NOC(=O)O.O=CO,155.15,0.53,109.85,3,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCC(C)(NCC)C(C(=O)O)=C(C)C(=O)O,257.33,2.03,86.63,3,8 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,1,CCOCCC(OC)C(OC(=O)O)C(=O)O,236.22,0.58,102.29,2,8 +59,1,CCC(CC)(C(=O)O)N(CCCN)CC(=O)O,246.31,0.37,103.86,3,9 +60,0,,0.0,0.0,0.0,0,0 +61,0,CC(C)=O.O=C(O)CC(=O)O,162.14,0.14,91.67,2,2 +62,1,COCCOC(C=CCCC(=O)O)C(=O)O,232.23,0.52,93.06,2,9 +63,1,CCCCC(CCC(=O)O)CC(=O)O,202.25,2.13,74.6,2,8 +64,1,CCC(CC(=O)O)=C(C)C(=O)O,172.18,1.27,74.6,2,4 +65,1,CC(CCC(=O)O)=C(CCCCC(=O)O)COCCCCCCCO,358.48,3.77,104.06,3,17 +66,1,CCOC(CC(=O)O)=C(CCCCOCCOC)C(=O)O,304.34,1.67,102.29,2,13 +67,1,CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1,269.26,0.46,122.38,2,8 +68,1,COCCCCCCC(C(=O)O)C(=O)O,218.25,1.37,83.83,2,9 +69,1,CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O,231.25,0.42,94.91,2,6 +70,0,C.C.CNC(=O)O.O=CO,153.18,0.86,86.63,3,0 +71,1,CCCCC(CCCCC(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CCCN(CCC(=O)O)C(=O)CCCCC(=O)O,259.3,1.34,94.91,2,10 +74,0,CC(COC(=O)O)C(=O)O.O,166.13,-0.42,115.33,2,3 +75,1,NCCCCCC(C(=O)O)C(=O)O,189.21,0.29,100.62,3,7 +76,0,CCN.CCNC(=O)O.O=CO,180.2,-0.06,112.65,4,1 +77,1,O=C(O)CCCC(=CC1CCCC1)C(=O)O,226.27,2.44,74.6,2,6 +78,0,Cn1cc(C(N)=O)nn1.O=C(O)O.O=C(O)O,250.17,-0.64,188.86,5,1 +79,0,C1CO1.CCCCCCC.CN.O=C(O)CCC(=O)O,293.4,2.5,113.15,3,7 +80,1,CCC(CCC(=O)O)(OCCCCOCCOCCO)C(C)C(=O)O,364.44,1.54,122.52,3,17 +81,1,O=C(O)CCCCCCNC(=O)C(=O)O,217.22,0.22,103.7,3,7 +82,1,CCCCCCCNC(CCCCCNC(=O)CCC(=O)O)C(=O)O,358.48,2.54,115.73,4,17 +83,1,O=C(O)CNC(=O)CCCNCCOCC(=O)O,262.26,-1.34,124.96,4,11 +84,0,C.C=CC.N.O=CO.O=CO,167.21,1.39,109.6,3,0 +85,0,CNC(=O)O.CO.O=CO,153.13,-0.81,106.86,4,0 +86,1,CCNC(=O)CCCCC(CCC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1,310.35,1.24,116.06,3,8 +89,1,CCCCCCCCOCC(CC)=C(OCC(=O)O)C(=O)O,316.39,3.21,93.06,2,14 +90,1,CCCN(C)C(C)CC(C)(C(=O)O)C(=O)O,231.29,1.28,77.84,2,7 +91,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +92,1,CCn1cnc(NC(=O)CC(=O)O)c1C(=O)O,241.2,0.01,121.52,3,5 +93,0,CC(=O)O.CCC(=O)O.NCCO,195.21,-0.49,120.85,4,2 +94,1,CCCCN(CCCCCCCCCC(=O)O)CC(=O)O,301.43,3.38,77.84,2,15 +95,1,CCCCN(CC(=O)O)C(CCOC)C(=O)O,247.29,0.66,87.07,2,10 +96,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CCCCCCC(CCCCCC(=O)O)CC(C)C(=O)O,300.44,4.72,74.6,2,14 +98,1,NCCC(CCCCC(=O)O)C(=O)O,203.24,0.68,100.62,3,8 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_125841_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_125841_final.json new file mode 100644 index 0000000000000000000000000000000000000000..31360fb39a140dd4ef7757b4b71e5d54c85d4652 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_125841_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.CONC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO6", + "mw": 171.15, + "polararea": 127.36, + "xlogp": -0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC1CCC(CNC(=O)CCC(=O)O)NCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 115.73, + "xlogp": 0.45, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CC(C(=O)O)C(C=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOC(C)CCCN(C(=O)O)C1CNCCC1=CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O5", + "mw": 314.38, + "polararea": 99.1, + "xlogp": 1.54, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCC(O)CN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 98.07, + "xlogp": -0.77, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C)(CCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "NCCCC(CC=O)C(CC(=O)O)C(CCC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO6", + "mw": 301.34, + "polararea": 134.76, + "xlogp": 0.7, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCC(=O)NCC(=O)NC1CC(C(=O)O)(C(=O)O)CCN1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21N3O6", + "mw": 315.33, + "polararea": 136.04, + "xlogp": -1.16, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCOCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.96, + "xlogp": 1.24, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.CCCCC(=O)NOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 112.93, + "xlogp": 1.24, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 117.69, + "xlogp": -1.35, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 83.83, + "xlogp": 0.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "CC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCC(N)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)C1CCCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CCNC(=O)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CC1(CCNC(=O)O)CCN(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O4", + "mw": 216.24, + "polararea": 89.87, + "xlogp": 1.03, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.O=C(O)CCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O5", + "mw": 152.15, + "polararea": 94.83, + "xlogp": -0.21, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCN(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CCCCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 2.14, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(=CC=C(C(=O)O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "NC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O6", + "mw": 329.35, + "polararea": 143.47, + "xlogp": -0.72, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCOCCOCC(=CCOCCNCC(=O)O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO8", + "mw": 349.38, + "polararea": 123.55, + "xlogp": 0.11, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "NCCOC(CC(=O)N1CNCCC(C(=O)O)C1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21N3O6", + "mw": 303.32, + "polararea": 142.19, + "xlogp": -1.71, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCN(C)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 1.78, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "O=C(O)CCCCCCNCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 86.63, + "xlogp": 1.09, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.O=CO.O=CO.OCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12O6", + "mw": 156.13, + "polararea": 115.06, + "xlogp": -1.03, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C#N.O=C(O)C=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H5NO4", + "mw": 143.1, + "polararea": 98.39, + "xlogp": -0.15, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(CC(=O)CCC(C)C(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 0.94, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "CC=O.CCCC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CCC.O=C(O)CCC(=O)O.O=CCS", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O5S", + "mw": 238.3, + "polararea": 91.67, + "xlogp": 1.47, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCCCC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O4", + "mw": 272.38, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 13 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CN.O=C(O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 120.85, + "xlogp": 0.13, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CN(CCCCCCC(=O)O)C(C)(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 77.84, + "xlogp": 2.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCOC(CCOCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O7", + "mw": 236.22, + "polararea": 102.29, + "xlogp": 0.93, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(C(=O)O)c1ccc(NC)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H15NO4", + "mw": 237.25, + "polararea": 86.63, + "xlogp": 2.0, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC(N)=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO5", + "mw": 163.13, + "polararea": 117.69, + "xlogp": -0.96, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "COCCOC(C=CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCC(C)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CN1C(CCC(=O)O)=C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9NO4", + "mw": 171.15, + "polararea": 77.61, + "xlogp": 0.09, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "COCCOCOCC(OCCOCCOC(C)(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O10", + "mw": 368.38, + "polararea": 129.98, + "xlogp": -0.01, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(=CC(=O)O)NCCOCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 114.32, + "xlogp": 0.09, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H15N3O5", + "mw": 269.26, + "polararea": 122.38, + "xlogp": 0.46, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "COCCC(C)CCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.22, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.42, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": 0.86, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=CCCNCC(NCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.54, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.CC(=O)O.COC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O6", + "mw": 170.16, + "polararea": 115.33, + "xlogp": 0.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(C)CNC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.16, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.91, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 10 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "C=C(OC(=O)O)C(=CC(N)=O)C(C)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H11NO7", + "mw": 245.19, + "polararea": 136.15, + "xlogp": 0.69, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "CCOCCOCCOC.N.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO7", + "mw": 297.35, + "polararea": 137.29, + "xlogp": 1.17, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(C)(C(=O)O)N(CO)CCCCCOCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO7", + "mw": 363.45, + "polararea": 127.53, + "xlogp": 1.15, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "NC(CCCCCC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.0, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCCCCCCN(CC)Cc1cc(C(=O)O)c(C(=O)O)c(C)n1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H30N2O4", + "mw": 350.46, + "polararea": 90.73, + "xlogp": 3.97, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CC(=O)NC(C(=O)O)C(OCCNCN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17N3O6", + "mw": 263.25, + "polararea": 150.98, + "xlogp": -2.45, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=C(C)N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.52, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CNC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 106.86, + "xlogp": -0.81, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.NCCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H24N2O5", + "mw": 264.32, + "polararea": 129.72, + "xlogp": 0.09, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O5", + "mw": 310.35, + "polararea": 116.06, + "xlogp": 1.24, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CC#CCCCNCCOC(CO)=C(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21NO7", + "mw": 315.32, + "polararea": 125.32, + "xlogp": -0.21, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(CCC1CCNCC1)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 86.63, + "xlogp": 0.94, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CC(C)CCNC(=CC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO4", + "mw": 243.3, + "polararea": 86.63, + "xlogp": 1.85, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "CC(=O)O.COOC.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO6", + "mw": 197.19, + "polararea": 119.08, + "xlogp": -0.69, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)CCCCNCCCC1CCC(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO4", + "mw": 299.41, + "polararea": 86.63, + "xlogp": 2.89, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "COCCC(CCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "C#CC(CCCCCCN1CCCCC1C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H25NO4", + "mw": 295.38, + "polararea": 77.84, + "xlogp": 2.21, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "NCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_125841_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_125841_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..85810aa4bb4fb4b3207af33a62c27ad74ea4c120 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_125841_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.CONC(=O)O.O.O=CO,171.15,-0.67,127.36,3,1 +1,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +2,0,CCC(=O)O.O=CC(=O)O,148.11,-0.25,91.67,2,2 +3,1,CC1CCC(CNC(=O)CCC(=O)O)NCCC1C(=O)O,300.36,0.45,115.73,4,6 +4,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +5,1,CC(C(=O)O)C(C=O)C(=O)O,160.12,-0.39,91.67,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCCCCC(CC(=O)O)CC(=O)O,258.36,3.69,74.6,2,12 +8,0,CCOC(C)CCCN(C(=O)O)C1CNCCC1=CC(=O)O,314.38,1.54,99.1,3,8 +9,1,CCC(O)CN(CC(=O)O)CC(=O)O,205.21,-0.77,98.07,3,7 +10,1,CC(C)(CCCCCC(=O)O)C(=O)O,202.25,2.13,74.6,2,7 +11,1,NCCCC(CC=O)C(CC(=O)O)C(CCC=O)C(=O)O,301.34,0.7,134.76,3,13 +12,1,CCC(=O)NCC(=O)NC1CC(C(=O)O)(C(=O)O)CCN1C,315.33,-1.16,136.04,4,6 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCOCC(CC)(CC(=O)O)C(=O)O,204.22,0.98,83.83,2,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.CCC(=NC(=O)O)C(=O)O,161.16,1.24,86.96,2,2 +18,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.CCCCC(=O)NOC(=O)O.O=CO,223.22,1.24,112.93,3,3 +21,0,CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.69,3,0 +22,0,C.COC.O=CO.O=CO,154.16,0.3,83.83,2,0 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,1,CC(C(=O)O)=C(C)C(=O)O,144.13,0.49,74.6,2,2 +26,1,CCCC(N)CCC(C(=O)O)C(=O)O,203.24,0.68,100.62,3,7 +27,1,O=C(O)C(C(=O)O)C1CCCCCCC1,214.26,2.13,74.6,2,3 +28,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +29,1,O=CCNC(=O)CC(CC(=O)O)C(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,0,CC1(CCNC(=O)O)CCN(C(=O)O)C1,216.24,1.03,89.87,3,3 +32,0,C.O=C(O)CCO.O=CO,152.15,-0.21,94.83,3,2 +33,1,CCCCCN(C)C(CCC(=O)O)C(=O)O,231.29,1.43,77.84,2,9 +34,1,C#CCCCCCCC(CC(=O)O)C(=O)O,226.27,2.14,74.6,2,9 +35,1,CC(=CC=C(C(=O)O)C(=O)O)C(=O)O,200.15,0.11,111.9,3,4 +36,1,NC(CCC(=O)O)C(=O)O,147.13,-0.74,100.62,3,4 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O,329.35,-0.72,143.47,4,10 +39,1,CCOCCOCC(=CCOCCNCC(=O)O)OCCC(=O)O,349.38,0.11,123.55,3,17 +40,1,NCCOC(CC(=O)N1CNCCC(C(=O)O)C1)C(=O)O,303.32,-1.71,142.19,4,7 +41,1,CCC(CCC(=O)O)C(N)CC(=O)O,203.24,0.68,100.62,3,7 +42,1,CCN(C)CCC(C(=O)O)C(=O)O,189.21,0.11,77.84,2,6 +43,1,CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O,259.35,1.78,77.84,2,9 +44,1,O=C(O)CCCCCCNCCC(=O)O,217.26,1.09,86.63,3,10 +45,0,C.CC(CCC(=O)O)C(=O)O,162.18,1.21,74.6,2,4 +46,0,C.O=CO.O=CO.OCO,156.13,-1.03,115.06,4,0 +47,0,C#N.O=C(O)C=CC(=O)O,143.1,-0.15,98.39,2,2 +48,1,CC(CC(=O)CCC(C)C(=O)O)OCC(=O)O,246.26,0.94,100.9,2,9 +49,0,CC=O.CCCC(=O)O.CCCCC(=O)O,234.29,2.34,91.67,2,5 +50,0,,0.0,0.0,0.0,0,0 +51,0,CCC.O=C(O)CCC(=O)O.O=CCS,238.3,1.47,91.67,3,4 +52,1,CCCCCCCCCC(CCCC(=O)O)C(=O)O,272.38,4.08,74.6,2,13 +53,0,C.CN.O=C(O)O.O=CO,155.15,0.13,120.85,4,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CN(CCCCCCC(=O)O)C(C)(C)CC(=O)O,259.35,2.21,77.84,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,1,CCOC(CCOCOC(=O)O)CC(=O)O,236.22,0.93,102.29,2,9 +59,1,CCC(C(=O)O)c1ccc(NC)c(C(=O)O)c1,237.25,2.0,86.63,3,5 +60,0,,0.0,0.0,0.0,0,0 +61,0,CC(N)=O.O=C(O)CC(=O)O,163.13,-0.96,117.69,3,2 +62,1,COCCOC(C=CCCC(=O)O)C(=O)O,232.23,0.52,93.06,2,9 +63,1,CCCC(C)C(CCC(=O)O)C(=O)O,202.25,1.99,74.6,2,7 +64,0,CN1C(CCC(=O)O)=C1C(=O)O,171.15,0.09,77.61,2,4 +65,1,COCCOCOCC(OCCOCCOC(C)(C)C(=O)O)C(=O)O,368.38,-0.01,129.98,2,17 +66,1,CC(=CC(=O)O)NCCOCCOCCOCCC(=O)O,305.33,0.09,114.32,3,14 +67,1,CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1,269.26,0.46,122.38,2,8 +68,1,COCCC(C)CCC(C(=O)O)C(=O)O,218.25,1.22,83.83,2,8 +69,1,CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O,231.25,0.42,94.91,2,6 +70,0,C.C.CNC(=O)O.O=CO,153.18,0.86,86.63,3,0 +71,1,CC(=O)C(CC(=O)O)CC(C)CC(=O)O,216.23,1.17,91.67,2,7 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,O=CCCNCC(NCCCCC(=O)O)C(=O)O,260.29,-0.54,115.73,4,12 +74,0,C.CC(=O)O.COC(=O)O.O,170.16,0.21,115.33,2,0 +75,1,CCC(C)CNC(C(=O)O)C(=O)O,189.21,0.16,86.63,3,6 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCCCC(CCC(=O)O)C(=O)O,230.3,2.91,74.6,2,10 +78,1,C=C(OC(=O)O)C(=CC(N)=O)C(C)OC(=O)O,245.19,0.69,136.15,3,5 +79,0,CCOCCOCCOC.N.O=C(O)CCCC(=O)O,297.35,1.17,137.29,3,11 +80,1,CCC(CCC(=O)O)C(C)(C(=O)O)N(CO)CCCCCOCCO,363.45,1.15,127.53,4,16 +81,1,NC(CCCCCC(=O)O)C(=O)C(=O)O,217.22,0.0,117.69,3,8 +82,1,CCCCCCCCN(CC)Cc1cc(C(=O)O)c(C(=O)O)c(C)n1,350.46,3.97,90.73,2,12 +83,1,CC(=O)NC(C(=O)O)C(OCCNCN)C(=O)O,263.25,-2.45,150.98,5,9 +84,0,C.C=C(C)N.O=CO.O=CO,165.19,0.52,100.62,3,0 +85,0,CNC(=O)O.CO.O=CO,153.13,-0.81,106.86,4,0 +86,0,CCCCNCCC(=O)O.NCCC=O.O=CO,264.32,0.09,129.72,4,8 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1,310.35,1.24,116.06,3,8 +89,1,CC#CCCCNCCOC(CO)=C(OCC(=O)O)C(=O)O,315.32,-0.21,125.32,4,12 +90,1,CC(CCC1CCNCC1)(C(=O)O)C(=O)O,229.28,0.94,86.63,3,5 +91,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +92,1,CC(C)CCNC(=CC(=O)O)CCCC(=O)O,243.3,1.85,86.63,3,9 +93,0,CC(=O)O.COOC.NCC(=O)O,197.19,-0.69,119.08,3,2 +94,1,O=C(O)CCCCNCCCC1CCC(CC(=O)O)CC1,299.41,2.89,86.63,3,11 +95,1,COCCC(CCCCCCC(=O)O)C(=O)O,246.3,2.15,83.83,2,11 +96,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,C#CC(CCCCCCN1CCCCC1C(=O)O)C(=O)O,295.38,2.21,77.84,2,9 +98,1,NCCC(CCCCC(=O)O)C(=O)O,203.24,0.68,100.62,3,8 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_132825_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_132825_final.json new file mode 100644 index 0000000000000000000000000000000000000000..9b0809f7c1a5cfa024e74067c7aa591796c24d17 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_132825_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.COC=O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 100.9, + "xlogp": -0.17, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O4", + "mw": 190.24, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 138.95, + "xlogp": -0.05, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)(CC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCCNC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCC(NC1=C(CO)N(CCOCC(=O)O)CCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 119.33, + "xlogp": -0.16, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO4", + "mw": 201.22, + "polararea": 77.84, + "xlogp": 0.4, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 120.93, + "xlogp": 0.67, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CC(OCCNCCCCC=O)C(C)OC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO7", + "mw": 319.35, + "polararea": 122.16, + "xlogp": 0.29, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(CC(=O)O)(C(=O)O)C(O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.09, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CC(CCC1CCC1)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11NO6", + "mw": 217.18, + "polararea": 120.77, + "xlogp": -1.13, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CCN(CCN(C)CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 81.08, + "xlogp": -0.59, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.77, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(COCC)(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O6", + "mw": 230.22, + "polararea": 93.06, + "xlogp": -0.17, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(CCCCN1CCC(CC(=O)O)CC1)OC(CN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O5", + "mw": 330.43, + "polararea": 113.09, + "xlogp": 1.16, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H33NO8", + "mw": 355.43, + "polararea": 123.55, + "xlogp": 0.47, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 110.48, + "xlogp": 1.56, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.NC(=CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 135.62, + "xlogp": -0.84, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)NCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 112.93, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCCC(CC(N)(O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.34, + "polararea": 120.85, + "xlogp": 1.56, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCOCCOCCCCC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 93.06, + "xlogp": 1.31, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.O=C(O)CCOCCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O6", + "mw": 236.26, + "polararea": 93.06, + "xlogp": 1.0, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CCCCCN)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.85, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)N(CC)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "COC(C(=O)O)C(CCOCCO)C(C)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O8", + "mw": 308.33, + "polararea": 122.52, + "xlogp": -0.02, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=CCOOCc1[nH]ncc1C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H10N2O7", + "mw": 270.2, + "polararea": 138.81, + "xlogp": -0.39, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 83.83, + "xlogp": 2.0, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=CC(CCCC(=O)NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 120.77, + "xlogp": -0.74, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.O=C(O)CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 120.93, + "xlogp": -0.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CN=CN(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O6", + "mw": 244.2, + "polararea": 116.5, + "xlogp": -0.19, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCCCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 83.83, + "xlogp": 3.32, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34O7", + "mw": 362.46, + "polararea": 102.29, + "xlogp": 3.16, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCOc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H21NO7", + "mw": 351.36, + "polararea": 122.16, + "xlogp": 1.46, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 115.73, + "xlogp": -0.33, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "NOCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C3H8N2O5", + "mw": 152.11, + "polararea": 121.88, + "xlogp": -1.2, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCOOCOCC(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H20O7", + "mw": 312.32, + "polararea": 102.29, + "xlogp": 2.03, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O7", + "mw": 316.35, + "polararea": 102.29, + "xlogp": 1.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(C(=O)NC)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 98.07, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "COCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 106.86, + "xlogp": 2.35, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)C(COOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 96.3, + "xlogp": 0.2, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.59, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_132825_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_132825_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..25a399d8ffbb1afb5d60881a522fbec8b209b442 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_132825_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.COC=O.O=CO.O=CO,168.14,-0.17,100.9,2,1 +1,0,CCC(=O)O.CCCCCC(=O)O,190.24,2.13,74.6,2,5 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O,304.34,-0.05,138.95,4,12 +4,1,CCC(C(=O)O)C(C)(CC)CC(=O)O,202.25,1.99,74.6,2,6 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCCCCNC(=O)C(CC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +8,1,CCC(NC1=C(CO)N(CCOCC(=O)O)CCC1)C(=O)O,316.35,-0.16,119.33,4,10 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,O=C(O)CCCCN1CCC1C(=O)O,201.22,0.4,77.84,2,6 +11,1,CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O,300.36,0.67,120.93,3,7 +12,1,CC(OCCNCCCCC=O)C(C)OC(C(=O)O)C(=O)O,319.35,0.29,122.16,3,14 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(CC(=O)O)(C(=O)O)C(O)OC,206.19,-0.09,104.06,3,6 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,CC(CCC1CCC1)C(C(=O)O)C(=O)O,214.26,1.99,74.6,2,6 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,1,O=CC(CC(=O)O)CC(=O)NCC(=O)O,217.18,-1.13,120.77,3,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CCN(CCN(C)CC(=O)O)CC(=O)O,218.25,-0.59,81.08,2,8 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCCCCCC(C(=O)O)C(C)C(=O)O,230.3,2.77,74.6,2,9 +34,1,C#CC(COCC)(COCC(=O)O)C(=O)O,230.22,-0.17,93.06,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(CCCCN1CCC(CC(=O)O)CC1)OC(CN)C(=O)O,330.43,1.16,113.09,3,11 +39,0,CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O,355.43,0.47,123.55,3,13 +40,0,,0.0,0.0,0.0,0,0 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C)C(CC)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O,258.32,1.56,110.48,4,8 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,0,N.NC(=CC(=O)O)C(=O)O,148.12,-0.84,135.62,4,2 +48,1,O=C(O)CCCCC(=O)NCCOCC(=O)O,247.25,-0.15,112.93,3,10 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCCCCCCC(CC(N)(O)CC(=O)O)C(=O)O,275.34,1.56,120.85,4,11 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCOCCOCCCCC(=CC(=O)O)C(=O)O,260.29,1.31,93.06,2,11 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.O=C(O)CCOCCCCOCC(=O)O,236.26,1.0,93.06,2,10 +59,1,CCC(CCCCCN)(CCC(=O)O)C(=O)O,245.32,1.85,100.62,3,10 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)N(CC)C(CCCC(=O)O)C(=O)O,229.28,1.55,77.84,2,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,COC(C(=O)O)C(CCOCCO)C(C)OCCC(=O)O,308.33,-0.02,122.52,3,13 +67,1,O=CCOOCc1[nH]ncc1C(=CC(=O)O)C(=O)O,270.2,-0.39,138.81,3,8 +68,0,CC.CC(=O)O.CCCCOCC(=O)O,222.28,2.0,83.83,2,5 +69,1,O=CC(CCCC(=O)NCC(=O)O)C(=O)O,231.2,-0.74,120.77,3,8 +70,0,C.C.O=C(O)CNC(=O)O,151.16,0.61,86.63,3,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O,260.29,-0.11,120.93,3,9 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CN=CN(CCOC(=O)O)CC(=O)O,244.2,-0.19,116.5,2,8 +79,1,CCOCCCCCCCCC(CC(=O)O)CC(=O)O,288.38,3.32,83.83,2,14 +80,1,CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O,362.46,3.16,102.29,2,17 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCOc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,351.36,1.46,122.16,3,11 +83,1,CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O,260.29,-0.33,115.73,4,8 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,NOCNC(=O)O.O=CO,152.11,-1.2,121.88,4,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCOOCOCC(CCC(=O)O)c1ccccc1,312.32,2.03,102.29,2,12 +89,1,C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O,316.35,1.01,102.29,2,14 +90,1,CCC(C(=O)NC)C(CC)(C(=O)O)C(=O)O,231.25,0.32,103.7,3,6 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O,245.27,1.29,98.07,3,6 +93,1,COCC(C)C(CC(=O)O)C(=O)O,190.19,0.44,83.83,2,6 +94,1,CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O,303.4,2.35,106.86,4,14 +95,1,CCCCN(CC(=O)O)C(COOC)C(=O)O,249.26,0.2,96.3,2,10 +96,0,C.CCC.O=CO.O=CO,152.19,1.45,74.6,2,0 +97,1,CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O,296.36,2.59,91.67,2,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_134300_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_134300_final.json new file mode 100644 index 0000000000000000000000000000000000000000..32d499f579b9055d7252277ab8321a40bd2ba22e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_134300_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.C=O.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O6", + "mw": 170.16, + "polararea": 111.9, + "xlogp": -0.54, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC(CCCC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "COCCNCC(CCOC(=O)CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.11, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(O)(CC(=O)O)C(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 115.06, + "xlogp": -0.7, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "O=C(O)CC(CC(=O)O)C(=O)CCCOCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O7", + "mw": 262.26, + "polararea": 121.13, + "xlogp": -0.09, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCCN(CCOCC(=O)O)C1CNC(C(=O)O)=C(C)OC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O6", + "mw": 316.35, + "polararea": 108.33, + "xlogp": 0.1, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "NC(=O)CCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 175.21, + "xlogp": -2.46, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCC(NCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(N)(CC(=O)O)C(CC=O)OCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 147.15, + "xlogp": -0.37, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CC=CC(COC(C(=O)O)C(=O)O)OCCNC(C)CCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO7", + "mw": 319.35, + "polararea": 125.32, + "xlogp": -0.14, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(CC(=O)O)(C(=O)O)C(O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.09, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "O=C(O)C(CCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.63, + "xlogp": -0.48, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CC(CCCC(=O)NOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 112.93, + "xlogp": 0.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCC(NCCOC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.46, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "O=C(O)C(C(=O)O)C(O)CCC1CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.74, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CC(CC(=O)O)CC(=O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O7", + "mw": 218.16, + "polararea": 117.97, + "xlogp": -0.71, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "COC(CCC(O)CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 104.06, + "xlogp": 0.09, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCN(CCCCC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "C#CC(COCC)(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O6", + "mw": 230.22, + "polararea": 93.06, + "xlogp": -0.17, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(O)C(=O)CC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H8O6", + "mw": 200.15, + "polararea": 111.9, + "xlogp": 0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "NCC(OC(O)CCCCN1CCC(CC(=O)O)CC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O6", + "mw": 332.4, + "polararea": 133.32, + "xlogp": 0.09, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCC(CC(=O)O)OCCOCCOCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO8", + "mw": 351.4, + "polararea": 123.55, + "xlogp": -0.02, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CCN[N+]([O-])(CCOCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O8", + "mw": 310.3, + "polararea": 137.38, + "xlogp": -0.36, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NCC(=O)OC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO6", + "mw": 205.17, + "polararea": 126.92, + "xlogp": -1.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(C(=O)O)(C(=O)O)C(C)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.59, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CC1CCN1C(N)OC(C)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 113.09, + "xlogp": -0.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCOC(COCC(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CCC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 106.1, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CNC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 86.63, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=C(O)CCCCC(O)CCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O6", + "mw": 248.27, + "polararea": 104.06, + "xlogp": 0.87, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCCC=O)(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCC=O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCOCCOCCC(C)(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O6", + "mw": 276.33, + "polararea": 93.06, + "xlogp": 1.78, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCOC(CCC(=CC(=O)O)C(=O)O)C(C)(C)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 104.06, + "xlogp": 1.04, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "C.CCOCC(=O)O.CCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O6", + "mw": 238.28, + "polararea": 93.06, + "xlogp": 1.24, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "COCC(C)NCCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 105.09, + "xlogp": -0.44, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "C.CC=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=C(C)NC(C(=O)O)C(CO)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 106.86, + "xlogp": 0.04, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(=O)C=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O5", + "mw": 172.14, + "polararea": 91.67, + "xlogp": 0.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H22O9", + "mw": 358.34, + "polararea": 131.75, + "xlogp": 0.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(C(=O)O)N(CCOCCO)C(C)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO6", + "mw": 305.37, + "polararea": 107.3, + "xlogp": 0.8, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "O=CCOCOc1[nH]ncc1C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H12N2O7", + "mw": 272.21, + "polararea": 138.81, + "xlogp": -0.4, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "O=C(O)CCCCCCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.51, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CNC(=O)CCCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -0.95, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.CN(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 77.84, + "xlogp": 0.32, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(C)C(OC(=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "NCCCNC(=O)CC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 129.72, + "xlogp": -0.2, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCN(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCCCCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO4", + "mw": 179.22, + "polararea": 100.62, + "xlogp": 0.54, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.7, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=CC=CC=CC(CCOC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H14O6", + "mw": 242.23, + "polararea": 100.9, + "xlogp": 1.47, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCCCCCOCCN(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 96.3, + "xlogp": 0.68, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCNC1CC(C(=O)O)CCCC(C(=O)O)C(OC)CC(OCC)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 114.32, + "xlogp": 1.68, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCNCCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 103.7, + "xlogp": 0.12, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCCOc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H21NO7", + "mw": 351.36, + "polararea": 122.16, + "xlogp": 1.46, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCC(=O)NC(CC(=O)O)(C(=O)O)C(C)CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C=C(C)N.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": 0.27, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "COCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 95.86, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 149.95, + "xlogp": -0.93, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCC(COCOCNCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H21NO6", + "mw": 311.33, + "polararea": 105.09, + "xlogp": 1.26, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CCC(COCCOCC(=O)O)COC(COC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H22O8", + "mw": 318.32, + "polararea": 111.52, + "xlogp": -0.14, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "C=C(NC)C(=CC)C(CO)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 106.86, + "xlogp": -0.19, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CC.CC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 109.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 98.07, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "CCCOCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 83.83, + "xlogp": 0.59, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCOCCOC(O)(CCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 113.29, + "xlogp": 1.63, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)C(COOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 96.3, + "xlogp": 0.2, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC#CCCC(O)C(C(=O)O)C(CCCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O6", + "mw": 300.35, + "polararea": 115.06, + "xlogp": 1.11, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CCCCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_134300_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_134300_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..63b725f838bbfb107813f931f76cd2b3944036a1 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_134300_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.C=O.CO.O=CO.O=CO,170.16,-0.54,111.9,3,0 +1,1,CC(CCCC(=O)O)C(C)C(=O)O,188.22,1.6,74.6,2,6 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,COCCNCC(CCOC(=O)CCC(=O)O)CC(=O)O,305.33,0.11,122.16,3,13 +4,1,CCC(O)(CC(=O)O)C(CO)C(=O)O,206.19,-0.7,115.06,4,6 +5,1,CCC(C(=O)O)C(C)C(=O)O,160.17,0.82,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,O=C(O)CC(CC(=O)O)C(=O)CCCOCCO,262.26,-0.09,121.13,3,11 +8,1,CCCN(CCOCC(=O)O)C1CNC(C(=O)O)=C(C)OC1,316.35,0.1,108.33,3,9 +9,0,NC(=O)CCC(=O)O.NCC(=O)O.O,210.19,-2.46,175.21,4,4 +10,1,CCC(NCCOCC(=O)O)C(=O)O,205.21,-0.46,95.86,3,8 +11,1,CCC(C)(C(=O)O)C(N)(CC(=O)O)C(CC=O)OCCO,305.33,-0.37,147.15,4,11 +12,1,CC=CC(COC(C(=O)O)C(=O)O)OCCNC(C)CCO,319.35,-0.14,125.32,4,13 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(CC(=O)O)(C(=O)O)C(O)OC,206.19,-0.09,104.06,3,6 +15,0,,0.0,0.0,0.0,0,0 +16,1,O=C(O)C(CCO)C(=O)O,148.11,-0.85,94.83,3,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(NCC(=O)O)C(=O)O,161.16,-0.48,86.63,3,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CC(CCCC(=O)NOC(=O)O)C(=O)O,219.19,0.6,112.93,3,5 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,CCCCC(=O)O.O=CO,148.16,0.96,74.6,2,3 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +26,1,CCC(NCCOC)(C(=O)O)C(=O)O,205.21,-0.46,95.86,3,7 +27,1,O=C(O)C(C(=O)O)C(O)CCC1CCC1,216.23,0.71,94.83,3,6 +28,0,C.C=C(CC(=O)O)C(=O)O,146.14,0.74,74.6,2,3 +29,1,O=CC(CC(=O)O)CC(=O)OCC(=O)O,218.16,-0.71,117.97,2,7 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,COC(CCC(O)CC(=O)O)CC(=O)O,220.22,0.09,104.06,3,8 +32,1,CC(CO)(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +33,1,CCCN(CCCCC(=O)O)C(C)C(=O)O,231.29,1.43,77.84,2,9 +34,1,C#CC(COCC)(COCC(=O)O)C(=O)O,230.22,-0.17,93.06,2,8 +35,1,C=C(O)C(=O)CC(=CC(=O)O)C(=O)O,200.15,0.11,111.9,3,5 +36,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +37,0,,0.0,0.0,0.0,0,0 +38,1,NCC(OC(O)CCCCN1CCC(CC(=O)O)CC1)C(=O)O,332.4,0.09,133.32,4,11 +39,1,CCC(CC(=O)O)OCCOCCOCCOCCNCC(=O)O,351.4,-0.02,123.55,3,18 +40,0,CCN[N+]([O-])(CCOCCOCCOCC(=O)O)C(=O)O,310.3,-0.36,137.38,3,13 +41,1,NCC(=O)OC(CC(=O)O)CC(=O)O,205.17,-1.19,126.92,3,6 +42,1,CCC(C(=O)O)(C(=O)O)C(C)OC,190.19,0.59,83.83,2,5 +43,1,CC1CCN1C(N)OC(C)(C(=O)O)C(C)C(=O)O,260.29,-0.1,113.09,3,6 +44,1,CCOC(COCC(N)C(=O)O)C(=O)O,221.21,-1.1,119.08,3,8 +45,1,CC(CC(C)C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CCC.O.O=CO.O=CO,154.16,-0.01,106.1,2,0 +47,1,CNC(=CC(=O)O)C(=O)O,145.11,-0.74,86.63,3,3 +48,1,O=C(O)CCCCC(O)CCCOCC(=O)O,248.27,0.87,104.06,3,11 +49,1,CCC(CCCC=O)(C(=O)O)C(C)C(=O)O,230.26,1.56,91.67,2,8 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCC=O.CCCCC(=O)O,220.26,1.95,91.67,2,4 +52,1,CCOCCOCCC(C)(CCC(=O)O)CC(=O)O,276.33,1.78,93.06,2,12 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCOC(CCC(=CC(=O)O)C(=O)O)C(C)(C)O,260.29,1.04,104.06,3,8 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,0,C.CCOCC(=O)O.CCOCCC(=O)O,238.28,1.24,93.06,2,7 +59,1,COCC(C)NCCC(OCC(=O)O)C(=O)O,249.26,-0.44,105.09,3,10 +60,0,,0.0,0.0,0.0,0,0 +61,0,C.CC=O.O=C(O)CC(=O)O,164.16,0.39,91.67,2,2 +62,1,C=C(C)NC(C(=O)O)C(CO)CCC(=O)O,231.25,0.04,106.86,4,8 +63,1,CCCCC(C(=O)O)C(C)(C)C(=O)O,202.25,1.99,74.6,2,6 +64,1,CC(=O)C=C(CC(=O)O)C(=O)O,172.14,0.06,91.67,2,4 +65,1,CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O,358.34,0.53,131.75,3,13 +66,1,CCC(C(=O)O)N(CCOCCO)C(C)CCCC(=O)O,305.37,0.8,107.3,3,13 +67,1,O=CCOCOc1[nH]ncc1C(CC(=O)O)C(=O)O,272.21,-0.4,138.81,3,9 +68,1,O=C(O)CCCCCCCOCC(=O)O,218.25,1.51,83.83,2,10 +69,1,O=C(O)CNC(=O)CCCC(CO)C(=O)O,233.22,-0.95,123.93,4,8 +70,0,C.CN(CC(=O)O)C(=O)O,149.15,0.32,77.84,2,2 +71,1,CC(C)C(OC(=O)CCC(=O)O)C(=O)O,218.2,0.5,100.9,2,6 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,NCCCNC(=O)CC(CCC(=O)O)CC(=O)O,260.29,-0.2,129.72,4,10 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCCN(CC)C(C(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +76,0,CCCCCN.O=CO.O=CO,179.22,0.54,100.62,3,3 +77,1,CCCCCC(CC(=O)O)CC(=O)C(=O)O,230.26,1.7,91.67,2,9 +78,1,O=CC=CC=CC(CCOC(=O)O)CC(=O)O,242.23,1.47,100.9,2,8 +79,1,CCOCCCCCOCCN(CC(=O)O)CC(=O)O,291.34,0.68,96.3,2,14 +80,1,CCNC1CC(C(=O)O)CCCC(C(=O)O)C(OC)CC(OCC)O1,361.44,1.68,114.32,3,7 +81,0,CCCCNCCC(=O)O.O=CC(=O)O,219.24,0.12,103.7,3,7 +82,1,CCCOc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1,351.36,1.46,122.16,3,11 +83,1,CCCC(=O)NC(CC(=O)O)(C(=O)O)C(C)CC,259.3,1.25,103.7,3,8 +84,0,C=C(C)N.CC(=O)O.O=CO,163.17,0.27,100.62,3,0 +85,0,COCNC(=O)O.O=CO,151.12,-0.44,95.86,3,2 +86,1,CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN,260.25,-0.93,149.95,5,7 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCC(COCOCNCC(=O)O)c1ccccc1,311.33,1.26,105.09,3,12 +89,1,C#CCC(COCCOCC(=O)O)COC(COC)C(=O)O,318.32,-0.14,111.52,2,14 +90,1,C=C(NC)C(=CC)C(CO)(C(=O)O)C(=O)O,229.23,-0.19,106.86,4,6 +91,0,CC.CC(=O)O.N.O=CO,153.18,0.98,109.6,3,0 +92,1,CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O,245.27,1.29,98.07,3,6 +93,1,CCCOCC(CC(=O)O)C(=O)O,190.19,0.59,83.83,2,7 +94,1,CCOCCOC(O)(CCCCCCCC(=O)O)C(=O)O,306.36,1.63,113.29,3,14 +95,1,CCCCN(CC(=O)O)C(COOC)C(=O)O,249.26,0.2,96.3,2,10 +96,0,CCCC.O=CO.O=CO,150.17,1.21,74.6,2,1 +97,1,CC#CCCC(O)C(C(=O)O)C(CCCCO)CC(=O)O,300.35,1.11,115.06,4,11 +98,1,CC(CCCCC(=O)O)C(N)C(=O)O,203.24,0.68,100.62,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_134544_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_134544_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7425782c72f2583c28cc5648f3b72f15a2a617ab --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_134544_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "CO.CONC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO6", + "mw": 169.13, + "polararea": 116.09, + "xlogp": -0.88, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 0, + "smiles": "C.CCCNC(=O)CCC(=O)O.O=C(O)CCCCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H29NO6", + "mw": 307.39, + "polararea": 123.93, + "xlogp": 1.64, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=C(O)CCC1CCC(CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O4", + "mw": 200.23, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "CCC(=O)O.O=CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCN(C)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCOCCOCCC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCCCCCCCCCCC(=O)O.NCCNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H34N2O4", + "mw": 318.46, + "polararea": 112.65, + "xlogp": 3.59, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CC(NC(=O)CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO5", + "mw": 203.19, + "polararea": 103.7, + "xlogp": -0.17, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C)(CCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "CCC.N.O=C(O)C1CCCC1.O=CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H31NO5", + "mw": 305.42, + "polararea": 126.67, + "xlogp": 3.67, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCNCCN(C(C)=O)C(CCC(C(=O)O)C(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O5", + "mw": 316.4, + "polararea": 106.94, + "xlogp": 1.03, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCC(CC(=O)O)(C(=O)O)C(O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 104.06, + "xlogp": -0.09, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "C.CCCCC(=O)NOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO6", + "mw": 223.22, + "polararea": 112.93, + "xlogp": 1.24, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "C.N.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 126.67, + "xlogp": -0.23, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.COC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 83.83, + "xlogp": 0.3, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(=O)O.N.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12N2O4", + "mw": 152.15, + "polararea": 135.62, + "xlogp": -0.72, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CCCCCC.N.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO4", + "mw": 207.27, + "polararea": 109.6, + "xlogp": 2.29, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCCCCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.C=CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.98, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 29, + "valid": 0, + "smiles": "C.CC(=O)O.NC(=O)CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 117.69, + "xlogp": 0.84, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCOCC(C)CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 95.86, + "xlogp": 1.02, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CC.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O4", + "mw": 152.19, + "polararea": 74.6, + "xlogp": 1.45, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCCCCNCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 1.33, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 34, + "valid": 0, + "smiles": "C#C.CCOCCO.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 104.06, + "xlogp": 0.2, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(CC=C(C(=O)O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 111.9, + "xlogp": 0.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "NC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 0, + "smiles": "CCOCCOCC(CNC(=O)O)C1C=CN=NNC1.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N4O6", + "mw": 332.36, + "polararea": 141.84, + "xlogp": 0.72, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCOCC.CCOCCOCCOCCC(=O)O.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H33NO8", + "mw": 355.43, + "polararea": 137.54, + "xlogp": 0.6, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "C.CCNC(=O)CC(OCCN)C(=O)O.CNO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H27N3O7", + "mw": 313.35, + "polararea": 171.21, + "xlogp": -1.13, + "heavycnt": 21, + "hbonddonor": 6, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "NC(CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.82, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCCC(CC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCCCCN1CCN1C(=O)O.CCN.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H25N3O4", + "mw": 263.34, + "polararea": 107.1, + "xlogp": 1.05, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CCC(=O)O.CCCCCCC(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO4", + "mw": 221.3, + "polararea": 109.6, + "xlogp": 2.68, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.O=CO.O=CO.OCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12O6", + "mw": 156.13, + "polararea": 115.06, + "xlogp": -1.03, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N.N.O=C(O)C=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 144.6, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "O=CCCC(CCCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 0.94, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCCC(=CC(=O)C(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 91.67, + "xlogp": 1.48, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC(=O)O.CCCCC(=O)O.O=CCS", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O5S", + "mw": 238.3, + "polararea": 91.67, + "xlogp": 1.47, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCCCCC(N)CC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.63, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CNO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H13NO5", + "mw": 155.15, + "polararea": 106.86, + "xlogp": -0.37, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "COCC(OC)C(C)(C)C(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 93.06, + "xlogp": 1.16, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "C.C=CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.23, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "CC(=O)O.CCC(CC)C(=O)O.CCN.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H28N2O4", + "mw": 252.35, + "polararea": 126.64, + "xlogp": 1.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC(C)=O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "COCCOC(C=CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 93.06, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CC(CCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "C.CC(=O)O.CC=C(C)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O4", + "mw": 176.21, + "polararea": 74.6, + "xlogp": 1.76, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCCOCCOC(COCCOCC(=O)O)C(C)(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO9", + "mw": 367.4, + "polararea": 146.77, + "xlogp": -0.66, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CCCCC(=O)O.CCCOCCO.CCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O7", + "mw": 310.39, + "polararea": 113.29, + "xlogp": 1.77, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C=C.C=CC(N)=CC(=O)O.O=C(O)C1CCNCC1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22N2O4", + "mw": 270.33, + "polararea": 112.65, + "xlogp": 0.97, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCCC(COCC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.22, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.42, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 86.63, + "xlogp": 0.86, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "CC(=O)O.CC=O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20O5", + "mw": 220.26, + "polararea": 91.67, + "xlogp": 1.95, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCCCN1C(=O)CCNCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18N2O5", + "mw": 258.27, + "polararea": 106.94, + "xlogp": -0.48, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.CC(=O)O.COC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O6", + "mw": 170.16, + "polararea": 115.33, + "xlogp": 0.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 75, + "valid": 0, + "smiles": "CC.CCCN.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO4", + "mw": 193.24, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCC.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H19NO4", + "mw": 181.23, + "polararea": 100.62, + "xlogp": 0.78, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 77, + "valid": 0, + "smiles": "CC(=O)NCCCCCC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 103.7, + "xlogp": 0.86, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 78, + "valid": 0, + "smiles": "Cn1cc(C(N)=O)nn1.O=C(O)O.O=C(O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10N4O7", + "mw": 250.17, + "polararea": 188.86, + "xlogp": -0.64, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "CC.CCOC.COCCN.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H31NO6", + "mw": 297.39, + "polararea": 119.08, + "xlogp": 1.6, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCC(=O)O)C(C)(C(=O)O)N(CO)CCOCCOCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 136.76, + "xlogp": -0.0, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CCCCCCN.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO5", + "mw": 221.25, + "polararea": 117.69, + "xlogp": 0.5, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CC(=O)O.CCCCCCCCCC(=O)O.O=C1CCCCCCN1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H37NO5", + "mw": 359.51, + "polararea": 103.7, + "xlogp": 4.37, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "O=C(O)CNC(=O)N(CC(=O)O)Cc1c[nH]nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H11N5O5", + "mw": 257.21, + "polararea": 148.51, + "xlogp": -1.51, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=CC.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.39, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "CNC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H11NO5", + "mw": 153.13, + "polararea": 106.86, + "xlogp": -0.81, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 86, + "valid": 0, + "smiles": "CCCCCCCC(=O)O.NCCC=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H25NO5", + "mw": 263.33, + "polararea": 117.69, + "xlogp": 1.67, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.CN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H22N2O5", + "mw": 310.35, + "polararea": 116.06, + "xlogp": 1.24, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C#CCCOCC.C1CCNCC1.O=C(O)COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO6", + "mw": 317.38, + "polararea": 105.09, + "xlogp": 0.98, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(CCN1CCNCC1)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O4", + "mw": 230.26, + "polararea": 89.87, + "xlogp": -0.54, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CC(CCCO)C(=CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 94.83, + "xlogp": 1.66, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "CC(=O)O.CCOC.NCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.21, + "polararea": 109.85, + "xlogp": -0.23, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(C(=O)O)N1CCCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O4", + "mw": 300.4, + "polararea": 89.87, + "xlogp": 1.55, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCCC(CCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O5", + "mw": 246.3, + "polararea": 83.83, + "xlogp": 2.15, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCCCC(=O)O.CCCCCCCC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H36O4", + "mw": 304.47, + "polararea": 74.6, + "xlogp": 5.36, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H23NO4", + "mw": 209.29, + "polararea": 109.6, + "xlogp": 2.54, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_134544_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_134544_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..e99b3a3d4b332b7623c07948d07a94568e8ca4ee --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_134544_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,CO.CONC(=O)O.O=CO,169.13,-0.88,116.09,4,1 +1,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,0,C.CCCNC(=O)CCC(=O)O.O=C(O)CCCCCO,307.39,1.64,123.93,4,10 +4,1,O=C(O)CCC1CCC(CC(=O)O)C1,200.23,1.74,74.6,2,5 +5,0,CCC(=O)O.O=CCC(=O)O,162.14,0.14,91.67,2,3 +6,1,CCN(C)CC(CC(=O)O)C(=O)O,189.21,0.11,77.84,2,6 +7,1,CCOCCOCCC(CCCC(=O)O)C(=O)O,262.3,1.39,93.06,2,12 +8,0,CCCCCCCCCCCCC(=O)O.NCCNC(=O)O,318.46,3.59,112.65,4,13 +9,1,CC(NC(=O)CCCC(=O)O)C(=O)O,203.19,-0.17,103.7,3,6 +10,1,CC(C)(CCOCCC(=O)O)C(=O)O,204.22,0.98,83.83,2,7 +11,0,CCC.N.O=C(O)C1CCCC1.O=CCCCCC(=O)O,305.42,3.67,126.67,3,6 +12,1,CCNCCN(C(C)=O)C(CCC(C(=O)O)C(=O)O)C(C)C,316.4,1.03,106.94,3,11 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCC(CC(=O)O)(C(=O)O)C(O)OC,206.19,-0.09,104.06,3,6 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,,0.0,0.0,0.0,0,0 +18,1,CC(CCCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +19,0,,0.0,0.0,0.0,0,0 +20,0,C.CCCCC(=O)NOC(=O)O.O=CO,223.22,1.24,112.93,3,3 +21,0,C.N.O=CC(=O)O.O=CO,153.13,-0.23,126.67,3,1 +22,0,C.COC.O=CO.O=CO,154.16,0.3,83.83,2,0 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,CC(=O)O.N.NCC(=O)O,152.15,-0.72,135.62,4,1 +25,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +26,0,CCCCCC.N.O=C(O)CC(=O)O,207.27,2.29,109.6,3,5 +27,1,CCCCCCC(C)C(C(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +28,0,C.C=CC(=O)O.CC(=O)O,148.16,0.98,74.6,2,1 +29,0,C.CC(=O)O.NC(=O)CCCCC(=O)O,221.25,0.84,117.69,3,5 +30,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +31,0,CCOCC(C)CCNC(=O)O.O=CO,221.25,1.02,95.86,3,6 +32,0,C.CC.CC(=O)O.O=CO,152.19,1.45,74.6,2,0 +33,1,CCCCCNCC(CCC(=O)O)C(=O)O,231.29,1.33,86.63,3,10 +34,0,C#C.CCOCCO.O=C(O)CCC(=O)O,234.25,0.2,104.06,3,6 +35,1,CC(CC=C(C(=O)O)C(=O)O)C(=O)O,202.16,0.19,111.9,3,5 +36,1,NC(CCC(=O)O)C(=O)O,147.13,-0.74,100.62,3,4 +37,0,,0.0,0.0,0.0,0,0 +38,0,CCOCCOCC(CNC(=O)O)C1C=CN=NNC1.O=CO,332.36,0.72,141.84,4,9 +39,0,CCOCC.CCOCCOCCOCCC(=O)O.NCC(=O)O,355.43,0.6,137.54,3,13 +40,0,C.CCNC(=O)CC(OCCN)C(=O)O.CNO.O=CO,313.35,-1.13,171.21,6,7 +41,1,NC(CCCCCC(=O)O)CC(=O)O,203.24,0.82,100.62,3,8 +42,1,CCCC(CC)C(C(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +43,0,CCCCCN1CCN1C(=O)O.CCN.O=CO,263.34,1.05,107.1,3,4 +44,0,CCC(=O)O.CCCCCCC(=O)O.N,221.3,2.68,109.6,3,6 +45,0,C.CCC(=O)O.CCC(=O)O,164.2,1.6,74.6,2,2 +46,0,C.O=CO.O=CO.OCO,156.13,-1.03,115.06,4,0 +47,0,N.N.O=C(O)C=CC(=O)O,150.13,0.04,144.6,4,2 +48,1,O=CCCC(CCCCOCC(=O)O)C(=O)O,246.26,0.94,100.9,2,11 +49,1,CCCC(=CC(=O)C(C)CC(=O)O)C(=O)O,228.24,1.48,91.67,2,7 +50,0,,0.0,0.0,0.0,0,0 +51,0,CC(=O)O.CCCCC(=O)O.O=CCS,238.3,1.47,91.67,3,4 +52,1,CCCCCCC(N)CC(CCCC(=O)O)C(=O)O,273.37,2.63,100.62,3,12 +53,0,C.CNO.O=CO.O=CO,155.15,-0.37,106.86,4,0 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,COCC(OC)C(C)(C)C(C(=O)O)=C(C)C(=O)O,260.29,1.16,93.06,2,7 +57,0,C.C=CC.O=CO.O=CO,150.17,1.23,74.6,2,0 +58,0,,0.0,0.0,0.0,0,0 +59,0,CC(=O)O.CCC(CC)C(=O)O.CCN.CN,252.35,1.14,126.64,4,3 +60,0,,0.0,0.0,0.0,0,0 +61,0,CC(C)=O.O=C(O)CC(=O)O,162.14,0.14,91.67,2,2 +62,1,COCCOC(C=CCCC(=O)O)C(=O)O,232.23,0.52,93.06,2,9 +63,1,CC(CCCCCCC(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +64,0,C.CC(=O)O.CC=C(C)C(=O)O,176.21,1.76,74.6,2,1 +65,1,CCOCCOCCOC(COCCOCC(=O)O)C(C)(N)C(=O)O,367.4,-0.66,146.77,3,17 +66,0,CCCCC(=O)O.CCCOCCO.CCOCC(=O)O,310.39,1.77,113.29,3,10 +67,0,C=C.C=CC(N)=CC(=O)O.O=C(O)C1CCNCC1,270.33,0.97,112.65,4,3 +68,1,CCCC(COCC)C(C(=O)O)C(=O)O,218.25,1.22,83.83,2,8 +69,1,CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O,231.25,0.42,94.91,2,6 +70,0,C.C.CNC(=O)O.O=CO,153.18,0.86,86.63,3,0 +71,0,CC(=O)O.CC=O.CCCCCC(=O)O,220.26,1.95,91.67,2,4 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,O=C(O)CCCCN1C(=O)CCNCC1C(=O)O,258.27,-0.48,106.94,3,6 +74,0,C.CC(=O)O.COC(=O)O.O,170.16,0.21,115.33,2,0 +75,0,CC.CCCN.O=C(O)CC(=O)O,193.24,0.93,100.62,3,3 +76,0,CCC.CCN.O=CO.O=CO,181.23,0.78,100.62,3,0 +77,0,CC(=O)NCCCCCC(=O)O.CC(=O)O,233.26,0.86,103.7,3,6 +78,0,Cn1cc(C(N)=O)nn1.O=C(O)O.O=C(O)O,250.17,-0.64,188.86,5,1 +79,0,CC.CCOC.COCCN.O=C(O)CCCC(=O)O,297.39,1.6,119.08,3,7 +80,1,CCC(CCC(=O)O)C(C)(C(=O)O)N(CO)CCOCCOCCO,365.42,-0.0,136.76,4,16 +81,0,CCCCCCN.O=CC(=O)O.O=CO,221.25,0.5,117.69,3,5 +82,0,CC(=O)O.CCCCCCCCCC(=O)O.O=C1CCCCCCN1,359.51,4.37,103.7,3,8 +83,1,O=C(O)CNC(=O)N(CC(=O)O)Cc1c[nH]nn1,257.21,-1.51,148.51,4,6 +84,0,C.C=CC.N.O=CO.O=CO,167.21,1.39,109.6,3,0 +85,0,CNC(=O)O.CO.O=CO,153.13,-0.81,106.86,4,0 +86,0,CCCCCCCC(=O)O.NCCC=O.O=CO,263.33,1.67,117.69,3,8 +87,0,CC(=O)O.CC(=O)O.CN,151.16,-0.24,100.62,3,0 +88,1,CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1,310.35,1.24,116.06,3,8 +89,0,C#CCCOCC.C1CCNCC1.O=C(O)COCC(=O)O,317.38,0.98,105.09,3,7 +90,1,CC(CCN1CCNCC1)(C(=O)O)C(=O)O,230.26,-0.54,89.87,3,5 +91,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +92,1,CC(CCCO)C(=CCCCC(=O)O)C(=O)O,244.29,1.66,94.83,3,9 +93,0,CC(=O)O.CCOC.NCC(=O)O,195.21,-0.23,109.85,3,2 +94,1,O=C(O)CCCCCCCC(C(=O)O)N1CCCNCC1,300.4,1.55,89.87,3,10 +95,1,CCCCCC(CCC(=O)O)COCC(=O)O,246.3,2.15,83.83,2,11 +96,1,CCC(C)(C(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,0,CC(C)C(=O)O.CCCCC(=O)O.CCCCCCCC,304.47,5.36,74.6,2,9 +98,0,C.CC(=O)O.CCCCCC(=O)O.N,209.29,2.54,109.6,3,4 +99,0,CCCC.O=CO.O=CO,150.17,1.21,74.6,2,1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142125_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142125_final.json new file mode 100644 index 0000000000000000000000000000000000000000..441dd0932e14e7151462c31e49a08e92e0ee6c1e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142125_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "C.C.CON.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO5", + "mw": 171.19, + "polararea": 109.85, + "xlogp": 0.18, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCN(CC)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "C.CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 91.67, + "xlogp": -0.0, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(NCCCCCCC(=O)O)C(C(=O)O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO7", + "mw": 303.31, + "polararea": 144.16, + "xlogp": 0.98, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "C=CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.59, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCC(C(=O)O)N(CCCCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 98.07, + "xlogp": 0.79, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "COC(COCCOCC(=O)O)(C(=O)O)n1nnc(C)c1C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19N3O7", + "mw": 317.3, + "polararea": 133.0, + "xlogp": -0.6, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CCC(C)OC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 95.86, + "xlogp": -0.11, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCC(NCCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O4", + "mw": 204.23, + "polararea": 98.66, + "xlogp": -0.89, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCOC(C(=O)O)C(C(C)C(C)C=O)C(C)(C=N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO6", + "mw": 301.34, + "polararea": 124.75, + "xlogp": 1.3, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "NCCCCC(CCCCC=O)CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO5", + "mw": 315.41, + "polararea": 117.69, + "xlogp": 2.45, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 15 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CCOCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 83.83, + "xlogp": 0.98, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.NCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.98, + "xlogp": -0.22, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "CCC(C(=O)O)C(=O)N(CC)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 104.14, + "xlogp": 0.56, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H6O6", + "mw": 150.09, + "polararea": 111.9, + "xlogp": -0.75, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.CC(OC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 83.83, + "xlogp": 0.79, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(N)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO6", + "mw": 207.18, + "polararea": 119.08, + "xlogp": -1.28, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCCCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "C=C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.35, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(NC(C)=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CC(C)CCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CC(C(=O)O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 94.83, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCN(C(C)=O)C(C)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCC(C#CCO)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 94.83, + "xlogp": 0.72, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCC(C=O)OC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 100.9, + "xlogp": 0.03, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CNCCCN1CCC(O)(CC(=O)O)CC1C(C)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O6", + "mw": 332.4, + "polararea": 119.33, + "xlogp": -0.24, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCCCCCCC(CC(OCCOCC)C(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO6", + "mw": 347.45, + "polararea": 105.09, + "xlogp": 2.29, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CC(CCC(Cc1c[nH]nnc1=O)C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H19N3O5", + "mw": 297.31, + "polararea": 133.24, + "xlogp": 0.55, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CC(N)C(CCN)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O4", + "mw": 204.23, + "polararea": 126.64, + "xlogp": -0.77, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCCCC(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCN(Cc1ccc(C(=O)O)cn1)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H16N2O4", + "mw": 252.27, + "polararea": 90.73, + "xlogp": 1.07, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CC(COC(CF)C(N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14FNO5", + "mw": 223.2, + "polararea": 109.85, + "xlogp": -0.53, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "CC(=O)C(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16O5", + "mw": 156.18, + "polararea": 106.1, + "xlogp": 0.24, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "C#N.O=C(O)C=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H5NO4", + "mw": 143.1, + "polararea": 98.39, + "xlogp": -0.15, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CCCCC(CCC(C)C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O4", + "mw": 244.33, + "polararea": 74.6, + "xlogp": 3.16, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(NC(C)C)(C(=O)O)C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.26, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C=O)SCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5S", + "mw": 234.27, + "polararea": 91.67, + "xlogp": 0.87, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCC(CCC(C(=O)O)C1CNCCC1C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 86.63, + "xlogp": 1.82, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.COOC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10O6", + "mw": 154.12, + "polararea": 93.06, + "xlogp": 0.58, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCCCC(C(=O)O)C(C)CNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 1.97, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC(OCC(=O)OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O7", + "mw": 234.2, + "polararea": 110.13, + "xlogp": -0.12, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CC)(C(=O)O)C(C)(CC(=O)O)C(N)N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 126.64, + "xlogp": 0.6, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CC(=O)O.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 111.9, + "xlogp": -0.36, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC1=C(C(OCCC(=O)O)C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O5", + "mw": 228.24, + "polararea": 83.83, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CCC(C)(C(=O)O)C(C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.84, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCCC=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O4", + "mw": 172.18, + "polararea": 74.6, + "xlogp": 1.27, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCCOCC(OCC)=C(COCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O9", + "mw": 364.39, + "polararea": 120.75, + "xlogp": 0.92, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCCCCCC(CCCCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O4", + "mw": 300.44, + "polararea": 74.6, + "xlogp": 4.86, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 15 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "C=C(C=CCOC(Cn1ccnn1)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13N3O5", + "mw": 267.24, + "polararea": 114.54, + "xlogp": -0.06, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCCCOCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 93.06, + "xlogp": 0.36, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCCC(=O)N(CC(=O)O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO6", + "mw": 231.2, + "polararea": 111.98, + "xlogp": -0.65, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.CC(=O)O.CNC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CC(=O)O)C(=O)NCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=CCCN(CCNC(=O)CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O6", + "mw": 260.25, + "polararea": 124.01, + "xlogp": -1.45, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.O.O=C(O)CCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H12O6", + "mw": 168.14, + "polararea": 115.33, + "xlogp": -0.03, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(C)NCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.16, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CC(C(=O)O)C(CCN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO4", + "mw": 175.18, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "O=C(O)CCC1(CCC(=O)O)CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.67, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CC(=CC=CC=O)N(COC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13NO6", + "mw": 243.21, + "polararea": 104.14, + "xlogp": 0.68, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CCOCC(C=CC(=O)O)(NCCCCC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO6", + "mw": 289.33, + "polararea": 105.09, + "xlogp": 0.85, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCOC(C(CC)CO)N(CCC1CCC(C(=O)O)CC1)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H33NO6", + "mw": 359.46, + "polararea": 107.3, + "xlogp": 2.04, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CCCCCCC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.31, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCOCCOc1c(CCCCC=O)c(N)cc(C(=O)O)c1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H23NO7", + "mw": 353.37, + "polararea": 136.15, + "xlogp": 1.99, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCC(=O)NC(CC(=O)O)(C(=O)O)C(C)CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.C=CCC(=O)O.N.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 109.6, + "xlogp": 1.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "COCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 95.86, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCC(C(=O)O)=C(CC(=O)O)NC=NCC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16N2O5", + "mw": 256.26, + "polararea": 116.06, + "xlogp": 0.42, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "O=C(O)CCCCCCCN(CCC(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H25NO4", + "mw": 307.39, + "polararea": 77.84, + "xlogp": 3.39, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCNC(C(=O)O)=C(C#CCCCCOC)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H23NO6", + "mw": 313.35, + "polararea": 105.09, + "xlogp": 0.85, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(CC(C)C(C)OC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.61, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "C.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO4", + "mw": 153.18, + "polararea": 100.62, + "xlogp": 0.0, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN(C(C)=C(C(=O)O)C(C)C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO4", + "mw": 243.3, + "polararea": 77.84, + "xlogp": 1.8, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "CC(CC(=O)O)(OCCN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 109.85, + "xlogp": -0.72, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "O=C(O)CCCN1CCN(CC(=O)O)CC1C1CCCN1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25N3O4", + "mw": 299.37, + "polararea": 93.11, + "xlogp": -0.33, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCN(CC(=O)O)C(CCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 87.07, + "xlogp": 0.66, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "C#CCC(CCCCCCC=O)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24O5", + "mw": 296.36, + "polararea": 91.67, + "xlogp": 2.73, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "COC(COCC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO6", + "mw": 207.18, + "polararea": 119.08, + "xlogp": -1.49, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142125_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142125_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..d11acd22f3f7aeee3631cd0e5318646b2cc832b8 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142125_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,C.C.CON.O=CO.O=CO,171.19,0.18,109.85,3,0 +1,1,CCN(CC)C(CC(=O)O)C(=O)O,189.21,0.26,77.84,2,6 +2,0,C.CC(=O)O.O=CC(=O)O,150.13,-0.0,91.67,2,1 +3,1,CC(NCCCCCCC(=O)O)C(C(=O)O)=C(O)C(=O)O,303.31,0.98,144.16,5,11 +4,1,CCC(CC)(CC(=O)O)C(C)C(=O)O,202.25,1.99,74.6,2,6 +5,1,C=CC(C(=O)O)C(C)C(=O)O,158.15,0.59,74.6,2,4 +6,1,CCCCCC(CC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +7,1,CCCC(C(=O)O)N(CCCCCO)CC(=O)O,261.32,0.79,98.07,3,11 +8,1,COC(COCCOCC(=O)O)(C(=O)O)n1nnc(C)c1C,317.3,-0.6,133.0,2,10 +9,1,CCC(C)OC(NCC(=O)O)C(=O)O,205.21,-0.11,95.86,3,7 +10,1,CCC(NCCNCC(=O)O)C(=O)O,204.23,-0.89,98.66,4,8 +11,1,CCOC(C(=O)O)C(C(C)C(C)C=O)C(C)(C=N)C(=O)O,301.34,1.3,124.75,3,10 +12,1,NCCCCC(CCCCC=O)CCCC(C(=O)O)C(=O)O,315.41,2.45,117.69,3,15 +13,0,,0.0,0.0,0.0,0,0 +14,1,CCOCC(CC)(CC(=O)O)C(=O)O,204.22,0.98,83.83,2,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.NCC(=NC(=O)O)C(=O)O,162.14,-0.22,112.98,3,2 +18,1,CC(C)(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,CCC(C(=O)O)C(=O)N(CC)OC(=O)O,219.19,0.56,104.14,2,4 +21,0,CC(=O)O.O=C(O)C(=O)O,150.09,-0.75,111.9,3,0 +22,0,C.CC(OC(=O)O)C(=O)O,150.13,0.79,83.83,2,2 +23,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +26,1,COCCOC(N)C(C(=O)O)C(=O)O,207.18,-1.28,119.08,3,7 +27,1,CCCCCCCCC(C(=O)O)C(=O)O,216.28,2.52,74.6,2,9 +28,1,C=C(C(=O)O)C(C)C(=O)O,144.13,0.35,74.6,2,3 +29,1,CCCC(C(=O)O)C(NC(C)=O)C(=O)O,217.22,0.08,103.7,3,6 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,CC(C)CCCC(CCC(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +32,1,CC(C(=O)O)=C(O)C(=O)O,146.1,-0.01,94.83,3,2 +33,1,CCN(C(C)=O)C(C)(CCC(=O)O)C(=O)O,231.25,0.56,94.91,2,6 +34,1,CCC(C#CCO)(CCCC(=O)O)C(=O)O,228.24,0.72,94.83,3,6 +35,1,CCC(C=O)OC=C(C(=O)O)C(=O)O,202.16,0.03,100.9,2,6 +36,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +37,0,,0.0,0.0,0.0,0,0 +38,1,CNCCCN1CCC(O)(CC(=O)O)CC1C(C)OCC(=O)O,332.4,-0.24,119.33,4,10 +39,1,CCCCCCCC(CC(OCCOCC)C(=O)O)NCC(=O)O,347.45,2.29,105.09,3,17 +40,1,CC(CCC(Cc1c[nH]nnc1=O)C(=O)O)C(C)C(=O)O,297.31,0.55,133.24,3,8 +41,1,CC(N)C(CCN)(CC(=O)O)C(=O)O,204.23,-0.77,126.64,4,6 +42,1,CCCCC(CC)(C(=O)O)C(=O)O,188.22,1.74,74.6,2,6 +43,1,CCN(Cc1ccc(C(=O)O)cn1)C(C)C(=O)O,252.27,1.07,90.73,2,6 +44,1,CC(COC(CF)C(N)C(=O)O)C(=O)O,223.2,-0.53,109.85,3,7 +45,0,CC(=O)C(=O)O.CCC(=O)O,162.14,0.14,91.67,2,2 +46,0,C.CC.O.O=CO.O=CO,156.18,0.24,106.1,2,0 +47,0,C#N.O=C(O)C=CC(=O)O,143.1,-0.15,98.39,2,2 +48,1,CCCCC(CCC(C)C)(CC(=O)O)C(=O)O,244.33,3.16,74.6,2,9 +49,1,CCC(NC(C)C)(C(=O)O)C(=O)CC(=O)O,231.25,0.26,103.7,3,7 +50,0,,0.0,0.0,0.0,0,0 +51,1,CCC(CC(=O)O)C(C=O)SCC(=O)O,234.27,0.87,91.67,2,8 +52,1,CCC(CCC(C(=O)O)C1CNCCC1C)C(=O)O,271.36,1.82,86.63,3,7 +53,0,C.COOC(=O)O.O=CO,154.12,0.58,93.06,2,1 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,CCCCCCC(C(=O)O)C(C)CNCC(=O)O,259.35,1.97,86.63,3,11 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,1,CCC(OCC(=O)OCCC(=O)O)C(=O)O,234.2,-0.12,110.13,2,8 +59,1,CCC(CC)(C(=O)O)C(C)(CC(=O)O)C(N)N,246.31,0.6,126.64,4,7 +60,0,,0.0,0.0,0.0,0,0 +61,0,CC(=O)O.O=C(O)CC(=O)O,164.11,-0.36,111.9,3,2 +62,1,CC1=C(C(OCCC(=O)O)C(=O)O)CCC1,228.24,1.43,83.83,2,6 +63,1,CCC(C)(C(=O)O)C(C)C(C)C(=O)O,202.25,1.84,74.6,2,5 +64,1,CCCC=C(CC(=O)O)C(=O)O,172.18,1.27,74.6,2,5 +65,1,CCOCCOCC(OCC)=C(COCCOCCC(=O)O)C(=O)O,364.39,0.92,120.75,2,17 +66,1,CCCCCCC(CCCCCCCCC(=O)O)C(=O)O,300.44,4.86,74.6,2,15 +67,1,C=C(C=CCOC(Cn1ccnn1)C(=O)O)C(=O)O,267.24,-0.06,114.54,2,8 +68,1,CCCCOCCOC(C(=O)O)C(=O)O,220.22,0.36,93.06,2,9 +69,1,CCCC(=O)N(CC(=O)O)CC(=O)C(=O)O,231.2,-0.65,111.98,2,7 +70,0,C.CC(=O)O.CNC(=O)O,151.16,0.61,86.63,3,0 +71,1,CC(CC(=O)O)C(=O)NCCCC(=O)O,217.22,0.08,103.7,3,7 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,O=CCCN(CCNC(=O)CC(=O)O)CC(=O)O,260.25,-1.45,124.01,3,10 +74,0,C.O.O=C(O)CCOC(=O)O,168.14,-0.03,115.33,2,3 +75,1,CCC(C)NCC(C(=O)O)C(=O)O,189.21,0.16,86.63,3,6 +76,1,CC(C(=O)O)C(CCN)C(=O)O,175.18,-0.24,100.62,3,5 +77,1,O=C(O)CCC1(CCC(=O)O)CCCCC1,228.29,2.67,74.6,2,6 +78,1,CC(=CC=CC=O)N(COC(=O)O)CC(=O)O,243.21,0.68,104.14,2,7 +79,1,CCOCC(C=CC(=O)O)(NCCCCC(=O)O)OC,289.33,0.85,105.09,3,12 +80,1,CCOC(C(CC)CO)N(CCC1CCC(C(=O)O)CC1)CC(=O)O,359.46,2.04,107.3,3,12 +81,1,CCCCCCC(C(=O)O)C(=O)C(=O)O,216.23,1.31,91.67,2,8 +82,1,CCOCCOc1c(CCCCC=O)c(N)cc(C(=O)O)c1C(=O)O,353.37,1.99,136.15,3,12 +83,1,CCCC(=O)NC(CC(=O)O)(C(=O)O)C(C)CC,259.3,1.25,103.7,3,8 +84,0,C.C=CCC(=O)O.N.O=CO,165.19,1.15,109.6,3,2 +85,0,COCNC(=O)O.O=CO,151.12,-0.44,95.86,3,2 +86,1,CCCC(C(=O)O)=C(CC(=O)O)NC=NCC=O,256.26,0.42,116.06,3,9 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,O=C(O)CCCCCCCN(CCC(=O)O)c1ccccc1,307.39,3.39,77.84,2,12 +89,1,CCNC(C(=O)O)=C(C#CCCCCOC)C(OC)C(=O)O,313.35,0.85,105.09,3,10 +90,1,CCC(CC(C)C(C)OC)(C(=O)O)C(=O)O,232.28,1.61,83.83,2,7 +91,0,C.CCN.O=CO.O=CO,153.18,0.0,100.62,3,0 +92,1,CCN(C(C)=C(C(=O)O)C(C)C)C(C)C(=O)O,243.3,1.8,77.84,2,6 +93,1,CC(CC(=O)O)(OCCN)C(=O)O,191.18,-0.72,109.85,3,6 +94,1,O=C(O)CCCN1CCN(CC(=O)O)CC1C1CCCN1,299.37,-0.33,93.11,3,7 +95,1,CCCCN(CC(=O)O)C(CCOC)C(=O)O,247.29,0.66,87.07,2,10 +96,0,CCCC.O=CO.O=CO,150.17,1.21,74.6,2,1 +97,1,C#CCC(CCCCCCC=O)C(CCC(=O)O)C(=O)O,296.36,2.73,91.67,2,13 +98,1,COC(COCC(=O)O)C(N)C(=O)O,207.18,-1.49,119.08,3,7 +99,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142544_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142544_final.json new file mode 100644 index 0000000000000000000000000000000000000000..0f03eeb400f9b7dfcb2524a4220ed2a924e4d37a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142544_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "CC(=O)O.N=COCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO5", + "mw": 163.13, + "polararea": 107.68, + "xlogp": -0.21, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCNCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.16, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CCC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "COCC(=O)NC(CCCCC(COC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO7", + "mw": 305.33, + "polararea": 122.16, + "xlogp": 0.11, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(O)(CCC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCNCCN(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 89.87, + "xlogp": -0.34, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "CCCCCC(CCC(C(=O)O)C(C)N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 100.62, + "xlogp": 2.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "O=C(O)CCCCCCCCNNNC(=O)CCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N4O5", + "mw": 318.37, + "polararea": 139.79, + "xlogp": 0.58, + "heavycnt": 22, + "hbonddonor": 6, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CC(CCO)(CC(=O)O)C(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO5", + "mw": 205.21, + "polararea": 120.85, + "xlogp": -0.74, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "NC(=CC(O)C(=O)O)C(=CCC(=O)O)n1ccccc1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H14N2O6", + "mw": 294.26, + "polararea": 142.85, + "xlogp": -0.55, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCOC(CO)NC(C(=O)O)C(C)CCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO6", + "mw": 319.4, + "polararea": 116.09, + "xlogp": 1.45, + "heavycnt": 22, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CCOC(COONC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO7", + "mw": 209.15, + "polararea": 114.32, + "xlogp": -0.39, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "C.CCC(=NC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 86.96, + "xlogp": 1.24, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "C=C(C)C(C(=O)O)=C(C)C(C)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O5", + "mw": 214.22, + "polararea": 83.83, + "xlogp": 2.05, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "CC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 117.69, + "xlogp": -1.35, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC(C(=O)O)N(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": 0.07, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "O=C(O)CCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.7, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "N.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 135.62, + "xlogp": -0.96, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 25, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCCCC(N)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 100.62, + "xlogp": 0.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CNC(CCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 86.63, + "xlogp": 1.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "C.NC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "C=C(C)N(CC)C(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO4", + "mw": 215.25, + "polararea": 77.84, + "xlogp": 1.02, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "C#CC(C)C(CCCC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H16O4", + "mw": 212.24, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "C.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(C)(N=C(N)CCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 122.21, + "xlogp": -0.3, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCC(C#CC(CC)(CC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O4", + "mw": 226.27, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "C=C(C(=O)O)C(CC)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O6", + "mw": 202.16, + "polararea": 111.9, + "xlogp": 0.19, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 37, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CC(=O)NCCOC(CCC(CC(C)O)OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO8", + "mw": 335.35, + "polararea": 142.39, + "xlogp": -0.39, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCCC(NCN1CCCCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O4", + "mw": 342.48, + "polararea": 89.87, + "xlogp": 3.07, + "heavycnt": 24, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "CC(CNC(=O)O)C1COCCN[N+]1([O-])CC(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N4O6", + "mw": 306.32, + "polararea": 156.97, + "xlogp": -1.48, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(N)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO5", + "mw": 203.19, + "polararea": 117.69, + "xlogp": -0.53, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CCC(CC)C(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCCC(CN)C(C)C(C(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 100.62, + "xlogp": 1.81, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC(=O)O.CCNCCNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O5", + "mw": 220.22, + "polararea": 115.73, + "xlogp": -1.11, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 45, + "valid": 0, + "smiles": "C.CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "N=O.O=C(O)C=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 115.52, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CCCCN(CCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 77.84, + "xlogp": 1.82, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCC(CCC(C)(C(N)=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 117.69, + "xlogp": 0.45, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "O=CCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.31, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCC(C(CCCN)CC(=O)O)C(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO5", + "mw": 275.35, + "polararea": 120.85, + "xlogp": 0.93, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "CC.O=C(O)COC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 83.83, + "xlogp": 0.79, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "COCCCC(C)(OCCC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.38, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC(=CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "O=C(O)C(=O)NCC(CC1CCC1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 103.7, + "xlogp": 0.08, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CCC(CC)C(C(=O)O)C(C)CC(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO4", + "mw": 245.32, + "polararea": 100.62, + "xlogp": 1.56, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 60, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "C=CCC(C(=O)O)C(C)(OCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 104.06, + "xlogp": 0.12, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CC(CCCC(C)C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "C=CC(=CC(=O)O)C(S)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O4S", + "mw": 188.2, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCOCCOCCCCCC(CCCC(=O)O)CC(CN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H35NO6", + "mw": 361.48, + "polararea": 119.08, + "xlogp": 2.52, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 18 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CC(=CC(=O)O)OCCOCCCCNCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.36, + "polararea": 105.09, + "xlogp": 1.24, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 67, + "valid": 1, + "smiles": "NCC(CCCCC(CCC=NN)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O4", + "mw": 273.33, + "polararea": 139.0, + "xlogp": 0.63, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CNC(C)C(CC(C)(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 106.86, + "xlogp": -0.48, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 69, + "valid": 0, + "smiles": "CCCNN(C(=O)O)C(=O)CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O6", + "mw": 234.21, + "polararea": 127.17, + "xlogp": -0.76, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 70, + "valid": 0, + "smiles": "C.C.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O4", + "mw": 154.21, + "polararea": 74.6, + "xlogp": 1.7, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CCOC(CCC(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 83.83, + "xlogp": 1.37, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(C)=CCCCN(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO4", + "mw": 257.33, + "polararea": 77.84, + "xlogp": 1.98, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CN(COC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO6", + "mw": 167.12, + "polararea": 118.57, + "xlogp": -0.58, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CC(CN)N(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O4", + "mw": 190.2, + "polararea": 103.86, + "xlogp": -1.2, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCC(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 94.83, + "xlogp": -0.07, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCC(CC)C(O)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 94.83, + "xlogp": 1.35, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CC(COc1ccc(OC(=O)O)cc1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H12O6", + "mw": 240.21, + "polararea": 93.06, + "xlogp": 1.84, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CCCC(=O)N(C)C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO5", + "mw": 287.36, + "polararea": 94.91, + "xlogp": 1.84, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCOCC(=O)OC(C(=O)O)C(OC)OC(COCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O11", + "mw": 368.34, + "polararea": 147.05, + "xlogp": -0.88, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 9, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "COCCCC(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 100.9, + "xlogp": 0.16, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "CCOCC(CC(=O)O)OCCOCCN(CC)CCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O7", + "mw": 364.44, + "polararea": 117.56, + "xlogp": -0.1, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 18 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCNC(CC(=O)O)C(CC)NCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O4", + "mw": 260.33, + "polararea": 98.66, + "xlogp": 0.67, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "C.NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO4", + "mw": 163.17, + "polararea": 100.62, + "xlogp": -0.24, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 85, + "valid": 0, + "smiles": "O=C(O)COCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 95.86, + "xlogp": -0.69, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "NC(C(=O)O)C(COCCOCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO7", + "mw": 265.26, + "polararea": 139.31, + "xlogp": -1.49, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCC(=CCC(=O)O)CCOCC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO6", + "mw": 315.37, + "polararea": 112.93, + "xlogp": 1.58, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "C#CC(OCCOC(COCCC)C(=O)O)OC(N)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO8", + "mw": 319.31, + "polararea": 137.54, + "xlogp": -0.76, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCNCCCC(CCN)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O4", + "mw": 232.28, + "polararea": 112.65, + "xlogp": -0.12, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CN.CN(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 103.86, + "xlogp": -0.15, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "COC(C)C(C(=O)O)=C(O)C(C=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O7", + "mw": 246.21, + "polararea": 121.13, + "xlogp": 0.21, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "CC(C)C(O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.18, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCOCC(CC1(C(=O)O)CCNC1(C)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O6", + "mw": 304.34, + "polararea": 128.12, + "xlogp": -0.77, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCC(CC(=O)O)(OC(CN)CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 130.08, + "xlogp": -0.58, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 0, + "smiles": "C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H14O5", + "mw": 154.16, + "polararea": 94.83, + "xlogp": 0.04, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CCC(O)CCC(C)C(CNC(CC=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.36, + "polararea": 123.93, + "xlogp": 0.51, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CCNC(=NC(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O4", + "mw": 202.21, + "polararea": 98.99, + "xlogp": 0.78, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CC(CNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 86.63, + "xlogp": -0.03, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142544_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142544_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..ea0d33f0ab13206302dd58be0b3ff901262c38ef --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142544_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,CC(=O)O.N=COCC(=O)O,163.13,-0.21,107.68,3,3 +1,1,CCNCCC(CC(=O)O)C(=O)O,189.21,0.16,86.63,3,7 +2,0,CCC(=O)O.O=CC(=O)O,148.11,-0.25,91.67,2,2 +3,1,COCC(=O)NC(CCCCC(COC)C(=O)O)C(=O)O,305.33,0.11,122.16,3,12 +4,1,CCC(O)(CCC(=O)O)C(C)C(=O)O,204.22,0.71,94.83,3,6 +5,1,CCC(C(=O)O)C(C)C(=O)O,160.17,0.82,74.6,2,4 +6,0,CCNCCN(CC(=O)O)C(=O)O,190.2,-0.34,89.87,3,6 +7,1,CCCCCC(CCC(C(=O)O)C(C)N)C(=O)O,259.35,2.1,100.62,3,10 +8,0,O=C(O)CCCCCCCCNNNC(=O)CCNC(=O)O,318.37,0.58,139.79,6,14 +9,1,CC(CCO)(CC(=O)O)C(N)C(=O)O,205.21,-0.74,120.85,4,6 +10,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +11,1,NC(=CC(O)C(=O)O)C(=CCC(=O)O)n1ccccc1=O,294.26,-0.55,142.85,4,6 +12,1,CCOC(CO)NC(C(=O)O)C(C)CCCCCCC(=O)O,319.4,1.45,116.09,4,14 +13,0,,0.0,0.0,0.0,0,0 +14,0,CCOC(COONC(=O)O)C(=O)O,209.15,-0.39,114.32,3,7 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +17,0,C.CCC(=NC(=O)O)C(=O)O,161.16,1.24,86.96,2,2 +18,1,CC(C)(CCC(=O)O)C(=O)O,160.17,0.96,74.6,2,4 +19,0,,0.0,0.0,0.0,0,0 +20,1,C=C(C)C(C(=O)O)=C(C)C(C)OC(=O)O,214.22,2.05,83.83,2,4 +21,0,CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.69,3,0 +22,0,CC(C(=O)O)N(C)C(=O)O,147.13,0.07,77.84,2,2 +23,1,O=C(O)CCC(O)C(=O)O,148.11,-0.7,94.83,3,4 +24,0,N.NC(CC(=O)O)C(=O)O,150.13,-0.96,135.62,4,3 +25,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +26,1,CCCCCC(N)C(C(=O)O)C(=O)O,203.24,0.68,100.62,3,7 +27,1,CNC(CCCCCC(=O)O)CC(=O)O,217.26,1.08,86.63,3,9 +28,0,C.NC(CC(=O)O)C(=O)O,149.15,-0.49,100.62,3,3 +29,1,C=C(C)N(CC)C(C(=O)O)C(C)C(=O)O,215.25,1.02,77.84,2,6 +30,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +31,1,C#CC(C)C(CCCC)(C(=O)O)C(=O)O,212.24,1.6,74.6,2,6 +32,0,C.CC(CC(=O)O)C(=O)O,148.16,0.82,74.6,2,3 +33,1,CC(C)(N=C(N)CCOCC(=O)O)C(=O)O,232.24,-0.3,122.21,3,7 +34,1,CCC(C#CC(CC)(CC)C(=O)O)C(=O)O,226.27,1.99,74.6,2,5 +35,1,C=C(C(=O)O)C(CC)(C(=O)O)C(=O)O,202.16,0.19,111.9,3,5 +36,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +37,0,,0.0,0.0,0.0,0,0 +38,1,CC(=O)NCCOC(CCC(CC(C)O)OCC(=O)O)C(=O)O,335.35,-0.39,142.39,4,13 +39,1,O=C(O)CCCCCCCCCC(NCN1CCCCC1)C(=O)O,342.48,3.07,89.87,3,14 +40,0,CC(CNC(=O)O)C1COCCN[N+]1([O-])CC(N)C(=O)O,306.32,-1.48,156.97,5,6 +41,1,CC(C(=O)O)C(=O)C(N)CCC(=O)O,203.19,-0.53,117.69,3,6 +42,1,CCC(CC)C(C)(C(=O)O)C(=O)O,188.22,1.6,74.6,2,5 +43,1,CCCC(CN)C(C)C(C(=O)O)C(C)CC(=O)O,259.35,1.81,100.62,3,9 +44,0,CC(=O)O.CCNCCNC(=O)C(=O)O,220.22,-1.11,115.73,4,4 +45,0,C.CCCC(C(=O)O)C(=O)O,162.18,1.21,74.6,2,4 +46,1,CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.67,2,3 +47,0,N=O.O=C(O)C=CC(=O)O,147.09,0.04,115.52,3,2 +48,1,CCCCN(CCCCC(=O)O)CCC(=O)O,245.32,1.82,77.84,2,11 +49,1,CCC(CCC(C)(C(N)=O)C(=O)O)C(=O)O,231.25,0.45,117.69,3,7 +50,0,,0.0,0.0,0.0,0,0 +51,1,O=CCCC(CCC(=O)O)CCC(=O)O,216.23,1.31,91.67,2,9 +52,1,CCCC(C(CCCN)CC(=O)O)C(CO)C(=O)O,275.35,0.93,120.85,4,11 +53,0,CC.O=C(O)COC(=O)O,150.13,0.79,83.83,2,2 +54,0,,0.0,0.0,0.0,0,0 +55,0,,0.0,0.0,0.0,0,0 +56,1,COCCCC(C)(OCCC(C)C(=O)O)C(=O)O,262.3,1.38,93.06,2,10 +57,1,CC(=CC(=O)O)CC(=O)O,144.13,0.49,74.6,2,3 +58,1,O=C(O)C(=O)NCC(CC1CCC1)C(=O)O,229.23,0.08,103.7,3,5 +59,1,CCC(CC)C(C(=O)O)C(C)CC(N)C(=O)O,245.32,1.56,100.62,3,8 +60,0,,0.0,0.0,0.0,0,0 +61,1,CC(O)CC(C(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +62,1,C=CCC(C(=O)O)C(C)(OCCO)C(=O)O,232.23,0.12,104.06,3,8 +63,1,CC(CCCC(C)C(=O)O)CC(=O)O,202.25,1.99,74.6,2,7 +64,1,C=CC(=CC(=O)O)C(S)C(=O)O,188.2,0.57,74.6,3,4 +65,1,CCOCCOCCCCCC(CCCC(=O)O)CC(CN)C(=O)O,361.48,2.52,119.08,3,18 +66,1,CC(=CC(=O)O)OCCOCCCCNCCCC(=O)O,303.36,1.24,105.09,3,14 +67,1,NCC(CCCCC(CCC=NN)C(=O)O)C(=O)O,273.33,0.63,139.0,4,11 +68,1,CNC(C)C(CC(C)(O)C(=O)O)C(=O)O,219.24,-0.48,106.86,4,6 +69,0,CCCNN(C(=O)O)C(=O)CC(O)C(=O)O,234.21,-0.76,127.17,4,6 +70,0,C.C.CC.O=CO.O=CO,154.21,1.7,74.6,2,0 +71,1,CCOC(CCC(=O)O)C(CC)C(=O)O,218.25,1.37,83.83,2,8 +72,1,CC=C(CCC(=O)O)C(=O)O,158.15,0.88,74.6,2,4 +73,1,CC(C)=CCCCN(CCCC(=O)O)CC(=O)O,257.33,1.98,77.84,2,10 +74,0,CN(COC(=O)O)C(=O)O.O,167.12,-0.58,118.57,2,2 +75,1,CC(CN)N(C)C(C(=O)O)C(=O)O,190.2,-1.2,103.86,3,5 +76,1,CCC(O)C(CC(=O)O)C(=O)O,176.17,-0.07,94.83,3,5 +77,1,CCC(CC)C(O)CC(CC(=O)O)C(=O)O,232.28,1.35,94.83,3,8 +78,1,CC(COc1ccc(OC(=O)O)cc1)C(=O)O,240.21,1.84,93.06,2,5 +79,1,CC(CC(=O)O)C(CCCC(=O)N(C)C)CCC(=O)O,287.36,1.84,94.91,2,10 +80,1,CCOCC(=O)OC(C(=O)O)C(OC)OC(COCCOC)C(=O)O,368.34,-0.88,147.05,2,15 +81,1,COCCCC(CC(=O)O)C(=O)C(=O)O,218.2,0.16,100.9,2,8 +82,1,CCOCC(CC(=O)O)OCCOCCN(CC)CCNCC(=O)O,364.44,-0.1,117.56,3,18 +83,1,CCCNC(CC(=O)O)C(CC)NCCC(=O)O,260.33,0.67,98.66,4,11 +84,0,C.NCC(CC(=O)O)C(=O)O,163.17,-0.24,100.62,3,4 +85,0,O=C(O)COCNC(=O)O,149.1,-0.69,95.86,3,4 +86,1,NC(C(=O)O)C(COCCOCCO)CC(=O)O,265.26,-1.49,139.31,4,11 +87,1,NCC(CC(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +88,1,CCCCCC(=CCC(=O)O)CCOCC(=O)NCC(=O)O,315.37,1.58,112.93,3,13 +89,1,C#CC(OCCOC(COCCC)C(=O)O)OC(N)C(=O)O,319.31,-0.76,137.54,3,13 +90,1,CCNCCCC(CCN)(C(=O)O)C(=O)O,232.28,-0.12,112.65,4,9 +91,0,CN.CN(C(=O)O)C(=O)O,150.13,-0.15,103.86,3,0 +92,1,COC(C)C(C(=O)O)=C(O)C(C=O)CC(=O)O,246.21,0.21,121.13,3,7 +93,1,CC(C)C(O)C(CC(=O)O)C(=O)O,190.19,0.18,94.83,3,5 +94,1,CCOCC(CC1(C(=O)O)CCNC1(C)O)NCC(=O)O,304.34,-0.77,128.12,5,9 +95,1,CCCC(CC(=O)O)(OC(CN)CO)C(=O)O,249.26,-0.58,130.08,4,9 +96,0,C.CCO.O=CO.O=CO,154.16,0.04,94.83,3,0 +97,1,CCC(O)CCC(C)C(CNC(CC=O)C(=O)O)C(=O)O,303.36,0.51,123.93,4,12 +98,0,CCNC(=NC(=O)O)C(CC)C(=O)O,202.21,0.78,98.99,3,4 +99,0,CC(CNC(=O)O)C(=O)O,147.13,-0.03,86.63,3,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142656_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142656_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d6ff73842c8df2c47c47ad14e0b4f51b3640798d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142656_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(NC(CC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 129.72, + "xlogp": -1.23, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O9", + "mw": 368.38, + "polararea": 136.02, + "xlogp": 0.94, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 120.93, + "xlogp": 2.48, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 98.15, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O5", + "mw": 262.31, + "polararea": 132.88, + "xlogp": -0.62, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCc1cc(NC(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO5", + "mw": 239.23, + "polararea": 95.86, + "xlogp": 1.66, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "O=C(O)CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 111.9, + "xlogp": -0.36, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N3O4", + "mw": 233.27, + "polararea": 115.89, + "xlogp": 0.36, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19N3O4", + "mw": 257.29, + "polararea": 105.31, + "xlogp": 1.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(CC)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 105.31, + "xlogp": 0.09, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 137.79, + "xlogp": 0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.COCCC(=O)O.COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O7", + "mw": 240.25, + "polararea": 113.29, + "xlogp": -0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 151.34, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCCCOCCNC(COCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 105.09, + "xlogp": 0.73, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 112.65, + "xlogp": -1.09, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.51, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.79, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CC(N)=C(OCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 109.85, + "xlogp": 0.92, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O7", + "mw": 322.4, + "polararea": 110.13, + "xlogp": 3.35, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 119.08, + "xlogp": 0.59, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.34, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 94.83, + "xlogp": 0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CNC(=O)CC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO9", + "mw": 339.34, + "polararea": 146.77, + "xlogp": -1.43, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCCCCC(=O)NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCCOCCOCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.4, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C=O.CN.O=C(O)CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 146.79, + "xlogp": -2.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.48, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 86.63, + "xlogp": 3.14, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(N)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O4", + "mw": 295.34, + "polararea": 104.45, + "xlogp": 1.51, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO6", + "mw": 271.27, + "polararea": 127.42, + "xlogp": 0.61, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCSC1CNC(=O)C1C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5S", + "mw": 251.3, + "polararea": 103.7, + "xlogp": 0.28, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)C(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O5S", + "mw": 218.23, + "polararea": 91.67, + "xlogp": 0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO5", + "mw": 209.24, + "polararea": 106.86, + "xlogp": 0.61, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142656_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142656_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..ae7cd244fa8ccaa6c397d89a305861434b523448 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_142656_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1,361.39,0.12,131.39,3,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,CCC(NC(CC(=O)O)C(=O)O)C(N)=O,218.21,-1.23,129.72,4,7 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,0,CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O,368.38,0.94,136.02,3,15 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O,358.48,2.48,120.93,3,16 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1,244.25,0.61,98.15,2,3 +13,0,C.C.CCCC.O=CO.O=CO,182.26,2.48,74.6,2,1 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O,262.31,-0.62,132.88,5,9 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCc1cc(NC(=O)O)ccc1C(=O)O,239.23,1.66,95.86,3,5 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,O=C(O)CCC(=O)O.O=CO,164.11,-0.36,111.9,3,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCNC(=O)O)C(=O)O,233.27,0.36,115.89,4,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1,257.29,1.21,105.31,2,6 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,CCN(CC)CC(C(=O)O)C(=O)O,189.21,0.11,77.84,2,6 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,0,CCCn1ccnn1.O=CO.O=CO,203.2,0.09,105.31,2,2 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1,360.36,0.35,137.79,4,2 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,0,CC(=O)O.COCCC(=O)O.COCCO,240.25,-0.18,113.29,3,5 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O,356.38,0.7,151.34,5,12 +44,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CCCCOCCNC(COCCCC(=O)O)C(=O)O,291.34,0.73,105.09,3,14 +47,1,CCC(CCCCCCCCC(=O)O)CC(=O)O,258.36,3.69,74.6,2,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CC.O=C(O)CO.O=CO,168.19,0.43,94.83,3,1 +55,0,NCCNC(=O)O.O=CO,150.13,-1.09,112.65,4,2 +56,1,CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O,336.38,1.51,111.52,2,14 +57,1,CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O,366.41,0.79,120.75,2,17 +58,1,CC(N)=C(OCCCCCC(=O)O)C(=O)O,231.25,0.92,109.85,3,8 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,0,CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O,322.4,3.35,110.13,2,10 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)OCC(=O)O,275.3,0.59,119.08,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O,273.37,2.34,100.62,3,10 +67,0,C.C.CCO.O=CO.O=CO,170.2,0.67,94.83,3,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CNC(=O)CC(CCCC(=O)O)CCCC(=O)O,259.3,1.25,103.7,3,10 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,1,NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O,339.34,-1.43,146.77,3,17 +75,1,CCCCCCC(=O)NCC(CC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,CCC(CC(=O)O)C(C)CCC(=O)O,202.25,1.99,74.6,2,7 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,1,CCC(CCCOCCOCCC(=O)O)COCC(=O)O,306.36,1.4,102.29,2,15 +81,0,C=O.CN.O=C(O)CNC(=O)C(=O)O,208.17,-2.34,146.79,4,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCCCC(=O)O)CC(=O)O,258.31,2.48,91.67,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,1,CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O,301.43,3.14,86.63,3,14 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(N)CC(CCC(=O)O)C(=O)O,189.21,0.29,100.62,3,6 +91,0,O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O,295.34,1.51,104.45,3,8 +92,1,CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O,271.27,0.61,127.42,4,7 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,CCSC1CNC(=O)C1C.O=CO.O=CO,251.3,0.28,103.7,3,2 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)C(CS)C(=O)C(=O)O,218.23,0.22,91.67,3,5 +98,0,C.C.N.O=C(O)CCC(=O)O,167.21,1.37,109.6,3,3 +99,0,C.CC(O)C(C)CNC(=O)O.O=CO,209.24,0.61,106.86,4,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_150239_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_150239_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d6ff73842c8df2c47c47ad14e0b4f51b3640798d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_150239_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(NC(CC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 129.72, + "xlogp": -1.23, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O9", + "mw": 368.38, + "polararea": 136.02, + "xlogp": 0.94, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 120.93, + "xlogp": 2.48, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 98.15, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O5", + "mw": 262.31, + "polararea": 132.88, + "xlogp": -0.62, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCc1cc(NC(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO5", + "mw": 239.23, + "polararea": 95.86, + "xlogp": 1.66, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "O=C(O)CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 111.9, + "xlogp": -0.36, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N3O4", + "mw": 233.27, + "polararea": 115.89, + "xlogp": 0.36, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19N3O4", + "mw": 257.29, + "polararea": 105.31, + "xlogp": 1.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(CC)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 105.31, + "xlogp": 0.09, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 137.79, + "xlogp": 0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.COCCC(=O)O.COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O7", + "mw": 240.25, + "polararea": 113.29, + "xlogp": -0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 151.34, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCCCOCCNC(COCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 105.09, + "xlogp": 0.73, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 112.65, + "xlogp": -1.09, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.51, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.79, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CC(N)=C(OCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 109.85, + "xlogp": 0.92, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O7", + "mw": 322.4, + "polararea": 110.13, + "xlogp": 3.35, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 119.08, + "xlogp": 0.59, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.34, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 94.83, + "xlogp": 0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CNC(=O)CC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO9", + "mw": 339.34, + "polararea": 146.77, + "xlogp": -1.43, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCCCCC(=O)NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCCOCCOCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.4, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C=O.CN.O=C(O)CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 146.79, + "xlogp": -2.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.48, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 86.63, + "xlogp": 3.14, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(N)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O4", + "mw": 295.34, + "polararea": 104.45, + "xlogp": 1.51, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO6", + "mw": 271.27, + "polararea": 127.42, + "xlogp": 0.61, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCSC1CNC(=O)C1C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5S", + "mw": 251.3, + "polararea": 103.7, + "xlogp": 0.28, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)C(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O5S", + "mw": 218.23, + "polararea": 91.67, + "xlogp": 0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO5", + "mw": 209.24, + "polararea": 106.86, + "xlogp": 0.61, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_150239_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_150239_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..ae7cd244fa8ccaa6c397d89a305861434b523448 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_150239_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1,361.39,0.12,131.39,3,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,CCC(NC(CC(=O)O)C(=O)O)C(N)=O,218.21,-1.23,129.72,4,7 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,0,CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O,368.38,0.94,136.02,3,15 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O,358.48,2.48,120.93,3,16 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1,244.25,0.61,98.15,2,3 +13,0,C.C.CCCC.O=CO.O=CO,182.26,2.48,74.6,2,1 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O,262.31,-0.62,132.88,5,9 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCc1cc(NC(=O)O)ccc1C(=O)O,239.23,1.66,95.86,3,5 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,O=C(O)CCC(=O)O.O=CO,164.11,-0.36,111.9,3,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCNC(=O)O)C(=O)O,233.27,0.36,115.89,4,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1,257.29,1.21,105.31,2,6 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,CCN(CC)CC(C(=O)O)C(=O)O,189.21,0.11,77.84,2,6 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,0,CCCn1ccnn1.O=CO.O=CO,203.2,0.09,105.31,2,2 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1,360.36,0.35,137.79,4,2 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,0,CC(=O)O.COCCC(=O)O.COCCO,240.25,-0.18,113.29,3,5 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O,356.38,0.7,151.34,5,12 +44,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CCCCOCCNC(COCCCC(=O)O)C(=O)O,291.34,0.73,105.09,3,14 +47,1,CCC(CCCCCCCCC(=O)O)CC(=O)O,258.36,3.69,74.6,2,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CC.O=C(O)CO.O=CO,168.19,0.43,94.83,3,1 +55,0,NCCNC(=O)O.O=CO,150.13,-1.09,112.65,4,2 +56,1,CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O,336.38,1.51,111.52,2,14 +57,1,CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O,366.41,0.79,120.75,2,17 +58,1,CC(N)=C(OCCCCCC(=O)O)C(=O)O,231.25,0.92,109.85,3,8 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,0,CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O,322.4,3.35,110.13,2,10 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)OCC(=O)O,275.3,0.59,119.08,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O,273.37,2.34,100.62,3,10 +67,0,C.C.CCO.O=CO.O=CO,170.2,0.67,94.83,3,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CNC(=O)CC(CCCC(=O)O)CCCC(=O)O,259.3,1.25,103.7,3,10 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,1,NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O,339.34,-1.43,146.77,3,17 +75,1,CCCCCCC(=O)NCC(CC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,CCC(CC(=O)O)C(C)CCC(=O)O,202.25,1.99,74.6,2,7 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,1,CCC(CCCOCCOCCC(=O)O)COCC(=O)O,306.36,1.4,102.29,2,15 +81,0,C=O.CN.O=C(O)CNC(=O)C(=O)O,208.17,-2.34,146.79,4,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCCCC(=O)O)CC(=O)O,258.31,2.48,91.67,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,1,CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O,301.43,3.14,86.63,3,14 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(N)CC(CCC(=O)O)C(=O)O,189.21,0.29,100.62,3,6 +91,0,O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O,295.34,1.51,104.45,3,8 +92,1,CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O,271.27,0.61,127.42,4,7 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,CCSC1CNC(=O)C1C.O=CO.O=CO,251.3,0.28,103.7,3,2 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)C(CS)C(=O)C(=O)O,218.23,0.22,91.67,3,5 +98,0,C.C.N.O=C(O)CCC(=O)O,167.21,1.37,109.6,3,3 +99,0,C.CC(O)C(C)CNC(=O)O.O=CO,209.24,0.61,106.86,4,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_151144_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_151144_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d6ff73842c8df2c47c47ad14e0b4f51b3640798d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_151144_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(NC(CC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 129.72, + "xlogp": -1.23, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O9", + "mw": 368.38, + "polararea": 136.02, + "xlogp": 0.94, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 120.93, + "xlogp": 2.48, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 98.15, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O5", + "mw": 262.31, + "polararea": 132.88, + "xlogp": -0.62, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCc1cc(NC(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO5", + "mw": 239.23, + "polararea": 95.86, + "xlogp": 1.66, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "O=C(O)CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 111.9, + "xlogp": -0.36, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N3O4", + "mw": 233.27, + "polararea": 115.89, + "xlogp": 0.36, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19N3O4", + "mw": 257.29, + "polararea": 105.31, + "xlogp": 1.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(CC)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 105.31, + "xlogp": 0.09, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 137.79, + "xlogp": 0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.COCCC(=O)O.COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O7", + "mw": 240.25, + "polararea": 113.29, + "xlogp": -0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 151.34, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCCCOCCNC(COCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 105.09, + "xlogp": 0.73, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 112.65, + "xlogp": -1.09, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.51, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.79, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CC(N)=C(OCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 109.85, + "xlogp": 0.92, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O7", + "mw": 322.4, + "polararea": 110.13, + "xlogp": 3.35, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 119.08, + "xlogp": 0.59, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.34, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 94.83, + "xlogp": 0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CNC(=O)CC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO9", + "mw": 339.34, + "polararea": 146.77, + "xlogp": -1.43, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCCCCC(=O)NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCCOCCOCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.4, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C=O.CN.O=C(O)CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 146.79, + "xlogp": -2.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.48, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 86.63, + "xlogp": 3.14, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(N)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O4", + "mw": 295.34, + "polararea": 104.45, + "xlogp": 1.51, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO6", + "mw": 271.27, + "polararea": 127.42, + "xlogp": 0.61, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCSC1CNC(=O)C1C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5S", + "mw": 251.3, + "polararea": 103.7, + "xlogp": 0.28, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)C(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O5S", + "mw": 218.23, + "polararea": 91.67, + "xlogp": 0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO5", + "mw": 209.24, + "polararea": 106.86, + "xlogp": 0.61, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_151144_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_151144_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..ae7cd244fa8ccaa6c397d89a305861434b523448 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_151144_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1,361.39,0.12,131.39,3,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,CCC(NC(CC(=O)O)C(=O)O)C(N)=O,218.21,-1.23,129.72,4,7 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,0,CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O,368.38,0.94,136.02,3,15 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O,358.48,2.48,120.93,3,16 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1,244.25,0.61,98.15,2,3 +13,0,C.C.CCCC.O=CO.O=CO,182.26,2.48,74.6,2,1 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O,262.31,-0.62,132.88,5,9 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCc1cc(NC(=O)O)ccc1C(=O)O,239.23,1.66,95.86,3,5 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,O=C(O)CCC(=O)O.O=CO,164.11,-0.36,111.9,3,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCNC(=O)O)C(=O)O,233.27,0.36,115.89,4,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1,257.29,1.21,105.31,2,6 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,CCN(CC)CC(C(=O)O)C(=O)O,189.21,0.11,77.84,2,6 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,0,CCCn1ccnn1.O=CO.O=CO,203.2,0.09,105.31,2,2 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1,360.36,0.35,137.79,4,2 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,0,CC(=O)O.COCCC(=O)O.COCCO,240.25,-0.18,113.29,3,5 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O,356.38,0.7,151.34,5,12 +44,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CCCCOCCNC(COCCCC(=O)O)C(=O)O,291.34,0.73,105.09,3,14 +47,1,CCC(CCCCCCCCC(=O)O)CC(=O)O,258.36,3.69,74.6,2,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CC.O=C(O)CO.O=CO,168.19,0.43,94.83,3,1 +55,0,NCCNC(=O)O.O=CO,150.13,-1.09,112.65,4,2 +56,1,CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O,336.38,1.51,111.52,2,14 +57,1,CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O,366.41,0.79,120.75,2,17 +58,1,CC(N)=C(OCCCCCC(=O)O)C(=O)O,231.25,0.92,109.85,3,8 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,0,CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O,322.4,3.35,110.13,2,10 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)OCC(=O)O,275.3,0.59,119.08,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O,273.37,2.34,100.62,3,10 +67,0,C.C.CCO.O=CO.O=CO,170.2,0.67,94.83,3,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CNC(=O)CC(CCCC(=O)O)CCCC(=O)O,259.3,1.25,103.7,3,10 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,1,NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O,339.34,-1.43,146.77,3,17 +75,1,CCCCCCC(=O)NCC(CC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,CCC(CC(=O)O)C(C)CCC(=O)O,202.25,1.99,74.6,2,7 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,1,CCC(CCCOCCOCCC(=O)O)COCC(=O)O,306.36,1.4,102.29,2,15 +81,0,C=O.CN.O=C(O)CNC(=O)C(=O)O,208.17,-2.34,146.79,4,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCCCC(=O)O)CC(=O)O,258.31,2.48,91.67,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,1,CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O,301.43,3.14,86.63,3,14 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(N)CC(CCC(=O)O)C(=O)O,189.21,0.29,100.62,3,6 +91,0,O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O,295.34,1.51,104.45,3,8 +92,1,CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O,271.27,0.61,127.42,4,7 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,CCSC1CNC(=O)C1C.O=CO.O=CO,251.3,0.28,103.7,3,2 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)C(CS)C(=O)C(=O)O,218.23,0.22,91.67,3,5 +98,0,C.C.N.O=C(O)CCC(=O)O,167.21,1.37,109.6,3,3 +99,0,C.CC(O)C(C)CNC(=O)O.O=CO,209.24,0.61,106.86,4,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_152711_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_152711_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d6ff73842c8df2c47c47ad14e0b4f51b3640798d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_152711_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(NC(CC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 129.72, + "xlogp": -1.23, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O9", + "mw": 368.38, + "polararea": 136.02, + "xlogp": 0.94, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 120.93, + "xlogp": 2.48, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 98.15, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O5", + "mw": 262.31, + "polararea": 132.88, + "xlogp": -0.62, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCc1cc(NC(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO5", + "mw": 239.23, + "polararea": 95.86, + "xlogp": 1.66, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "O=C(O)CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 111.9, + "xlogp": -0.36, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N3O4", + "mw": 233.27, + "polararea": 115.89, + "xlogp": 0.36, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19N3O4", + "mw": 257.29, + "polararea": 105.31, + "xlogp": 1.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(CC)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 105.31, + "xlogp": 0.09, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 137.79, + "xlogp": 0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.COCCC(=O)O.COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O7", + "mw": 240.25, + "polararea": 113.29, + "xlogp": -0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 151.34, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCCCOCCNC(COCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 105.09, + "xlogp": 0.73, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 112.65, + "xlogp": -1.09, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.51, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.79, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CC(N)=C(OCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 109.85, + "xlogp": 0.92, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O7", + "mw": 322.4, + "polararea": 110.13, + "xlogp": 3.35, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 119.08, + "xlogp": 0.59, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.34, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 94.83, + "xlogp": 0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CNC(=O)CC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO9", + "mw": 339.34, + "polararea": 146.77, + "xlogp": -1.43, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCCCCC(=O)NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCCOCCOCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.4, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C=O.CN.O=C(O)CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 146.79, + "xlogp": -2.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.48, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 86.63, + "xlogp": 3.14, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(N)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O4", + "mw": 295.34, + "polararea": 104.45, + "xlogp": 1.51, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO6", + "mw": 271.27, + "polararea": 127.42, + "xlogp": 0.61, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCSC1CNC(=O)C1C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5S", + "mw": 251.3, + "polararea": 103.7, + "xlogp": 0.28, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)C(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O5S", + "mw": 218.23, + "polararea": 91.67, + "xlogp": 0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO5", + "mw": 209.24, + "polararea": 106.86, + "xlogp": 0.61, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_152711_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_152711_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..ae7cd244fa8ccaa6c397d89a305861434b523448 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_152711_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1,361.39,0.12,131.39,3,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,CCC(NC(CC(=O)O)C(=O)O)C(N)=O,218.21,-1.23,129.72,4,7 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,0,CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O,368.38,0.94,136.02,3,15 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O,358.48,2.48,120.93,3,16 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1,244.25,0.61,98.15,2,3 +13,0,C.C.CCCC.O=CO.O=CO,182.26,2.48,74.6,2,1 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O,262.31,-0.62,132.88,5,9 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCc1cc(NC(=O)O)ccc1C(=O)O,239.23,1.66,95.86,3,5 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,O=C(O)CCC(=O)O.O=CO,164.11,-0.36,111.9,3,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCNC(=O)O)C(=O)O,233.27,0.36,115.89,4,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1,257.29,1.21,105.31,2,6 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,CCN(CC)CC(C(=O)O)C(=O)O,189.21,0.11,77.84,2,6 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,0,CCCn1ccnn1.O=CO.O=CO,203.2,0.09,105.31,2,2 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1,360.36,0.35,137.79,4,2 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,0,CC(=O)O.COCCC(=O)O.COCCO,240.25,-0.18,113.29,3,5 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O,356.38,0.7,151.34,5,12 +44,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CCCCOCCNC(COCCCC(=O)O)C(=O)O,291.34,0.73,105.09,3,14 +47,1,CCC(CCCCCCCCC(=O)O)CC(=O)O,258.36,3.69,74.6,2,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CC.O=C(O)CO.O=CO,168.19,0.43,94.83,3,1 +55,0,NCCNC(=O)O.O=CO,150.13,-1.09,112.65,4,2 +56,1,CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O,336.38,1.51,111.52,2,14 +57,1,CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O,366.41,0.79,120.75,2,17 +58,1,CC(N)=C(OCCCCCC(=O)O)C(=O)O,231.25,0.92,109.85,3,8 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,0,CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O,322.4,3.35,110.13,2,10 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)OCC(=O)O,275.3,0.59,119.08,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O,273.37,2.34,100.62,3,10 +67,0,C.C.CCO.O=CO.O=CO,170.2,0.67,94.83,3,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CNC(=O)CC(CCCC(=O)O)CCCC(=O)O,259.3,1.25,103.7,3,10 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,1,NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O,339.34,-1.43,146.77,3,17 +75,1,CCCCCCC(=O)NCC(CC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,CCC(CC(=O)O)C(C)CCC(=O)O,202.25,1.99,74.6,2,7 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,1,CCC(CCCOCCOCCC(=O)O)COCC(=O)O,306.36,1.4,102.29,2,15 +81,0,C=O.CN.O=C(O)CNC(=O)C(=O)O,208.17,-2.34,146.79,4,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCCCC(=O)O)CC(=O)O,258.31,2.48,91.67,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,1,CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O,301.43,3.14,86.63,3,14 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(N)CC(CCC(=O)O)C(=O)O,189.21,0.29,100.62,3,6 +91,0,O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O,295.34,1.51,104.45,3,8 +92,1,CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O,271.27,0.61,127.42,4,7 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,CCSC1CNC(=O)C1C.O=CO.O=CO,251.3,0.28,103.7,3,2 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)C(CS)C(=O)C(=O)O,218.23,0.22,91.67,3,5 +98,0,C.C.N.O=C(O)CCC(=O)O,167.21,1.37,109.6,3,3 +99,0,C.CC(O)C(C)CNC(=O)O.O=CO,209.24,0.61,106.86,4,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_161655_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_161655_final.json new file mode 100644 index 0000000000000000000000000000000000000000..3e36ed01f3445279e0ccbad94942c4c05ef22d32 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_161655_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC1OCC(=O)NCCCCOCC1OCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.27, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(NC(CC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 129.72, + "xlogp": -1.23, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30N2O8", + "mw": 366.41, + "polararea": 135.58, + "xlogp": 0.47, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 18 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(CCCCN)C(C)C(CCCCCN(C=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 120.93, + "xlogp": 2.19, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 0.51, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H24O4", + "mw": 184.28, + "polararea": 74.6, + "xlogp": 2.73, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "COC(=CC(=O)O)OCCNCCC=O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O7", + "mw": 278.26, + "polararea": 148.18, + "xlogp": -0.62, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O5", + "mw": 262.31, + "polararea": 132.88, + "xlogp": -0.62, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCNC(=O)O.O=CO.c1ccccc1", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO5", + "mw": 243.26, + "polararea": 95.86, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CCCCC(=O)O.O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 106.1, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCOC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 113.09, + "xlogp": 0.79, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3O4", + "mw": 259.31, + "polararea": 105.31, + "xlogp": 1.57, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(CC)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "O=C(O)CC(Cc1c[nH]nn1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9N3O4", + "mw": 199.17, + "polararea": 116.17, + "xlogp": -0.48, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28N2O7", + "mw": 360.41, + "polararea": 117.56, + "xlogp": 0.76, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "O=C(O)CCCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 93.06, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "NC=C(CNCCCOCCOCCOCC(=O)O)NCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29N3O7", + "mw": 363.41, + "polararea": 152.37, + "xlogp": -1.04, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 8, + "rotbonds": 18 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(C)C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCCCOCCNC(COCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 105.09, + "xlogp": 0.73, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCNCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO4", + "mw": 259.35, + "polararea": 86.63, + "xlogp": 2.11, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CCOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 83.83, + "xlogp": 0.44, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.51, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26O9", + "mw": 362.38, + "polararea": 120.75, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O.CCOCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H23NO5", + "mw": 237.3, + "polararea": 109.85, + "xlogp": 0.94, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O7", + "mw": 318.37, + "polararea": 110.13, + "xlogp": 2.57, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCCC(N)=CCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 100.62, + "xlogp": 2.76, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.34, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 106.1, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CCCNC=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27NO9", + "mw": 341.36, + "polararea": 155.75, + "xlogp": -0.21, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 16 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.39, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H32O7", + "mw": 312.4, + "polararea": 124.29, + "xlogp": 1.61, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "CNC(=O)N(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8N2O6", + "mw": 204.14, + "polararea": 124.01, + "xlogp": -1.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCOCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 100.9, + "xlogp": 1.33, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 86.63, + "xlogp": 3.14, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(C)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O4", + "mw": 297.36, + "polararea": 115.31, + "xlogp": 2.04, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CC=C(O)C=C(C(=O)O)C(C(=O)O)C(CO)=NCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO6", + "mw": 271.27, + "polararea": 127.42, + "xlogp": 0.61, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C9H13NO5S", + "mw": 247.27, + "polararea": 103.7, + "xlogp": -0.96, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCN1CC(CC(=O)O)C1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O4", + "mw": 244.29, + "polararea": 89.87, + "xlogp": -0.15, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5S", + "mw": 220.25, + "polararea": 91.67, + "xlogp": 0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H21NO5", + "mw": 211.26, + "polararea": 120.85, + "xlogp": -0.0, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 2 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_161655_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_161655_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..a372ae793e26307585fc1ec3a5ab03e6ea6a87c4 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_161655_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CC1OCC(=O)NCCCCOCC1OCCCC(C(=O)O)C(=O)O,361.39,0.27,131.39,3,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,CCC(NC(CC(=O)O)C(=O)O)C(N)=O,218.21,-1.23,129.72,4,7 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,1,CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O,366.41,0.47,135.58,4,18 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CC(CCCCN)C(C)C(CCCCCN(C=O)CC(=O)O)C(=O)O,358.48,2.19,120.93,3,16 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,1,CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O,245.27,0.51,103.7,3,9 +13,0,C.C.CC.CC.O=CO.O=CO,184.28,2.73,74.6,2,0 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,COC(=CC(=O)O)OCCNCCC=O.NC(=O)O,278.26,-0.62,148.18,4,9 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O,262.31,-0.62,132.88,5,9 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCNC(=O)O.O=CO.c1ccccc1,243.26,1.29,95.86,3,3 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,CCCCC(=O)O.O.O=CO,166.17,0.14,106.1,2,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCOC(=O)O)C(=O)O,234.25,0.79,113.09,3,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1,259.31,1.57,105.31,2,3 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,CCN(CC)CC(C(=O)O)C(=O)O,189.21,0.11,77.84,2,6 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,1,O=C(O)CC(Cc1c[nH]nn1)C(=O)O,199.17,-0.48,116.17,3,5 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1,360.41,0.76,117.56,3,11 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,1,O=C(O)CCCCOCCOCCC(=O)O,234.25,0.75,93.06,2,11 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,NC=C(CNCCCOCCOCCOCC(=O)O)NCCC(=O)O,363.41,-1.04,152.37,5,18 +44,1,CN(C)C(CCC(=O)O)CC(=O)O,189.21,0.26,77.84,2,6 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CCCCOCCNC(COCCCC(=O)O)C(=O)O,291.34,0.73,105.09,3,14 +47,1,CCC(CCCCCCNCC(=O)O)CC(=O)O,259.35,2.11,86.63,3,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CCOCC(=O)O.O=CO,166.17,0.44,83.83,2,3 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,1,CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O,336.38,1.51,111.52,2,14 +57,1,C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O,362.38,0.7,120.75,2,17 +58,0,CC(=O)O.CCCC(=O)O.CCOCCN,237.3,0.94,109.85,3,5 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,1,CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O,318.37,2.57,110.13,2,14 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,CCCC(N)=CCCC(CCC(=O)O)CCC(=O)O,271.36,2.76,100.62,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O,273.37,2.34,100.62,3,10 +67,0,C.C.CC.O.O=CO.O=CO,172.22,0.88,106.1,2,0 +68,1,CCC(C(=O)O)C(C)C(=O)O,160.17,0.82,74.6,2,4 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CC(CC(=O)O)C(CCCNC=O)CCC(=O)O,259.3,1.1,103.7,3,11 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,0,CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N,341.36,-0.21,155.75,3,16 +75,1,O=C(O)CCCCCCCCC(=O)NCC(=O)O,259.3,1.39,103.7,3,11 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,CCC(CC(=O)O)C(C)CCC(=O)O,202.25,1.99,74.6,2,7 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO,312.4,1.61,124.29,4,8 +81,1,CNC(=O)N(CC(=O)O)C(=O)C(=O)O,204.14,-1.68,124.01,3,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCOCC(=O)O)CC(=O)O,260.29,1.33,100.9,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,1,CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O,301.43,3.14,86.63,3,14 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(C)CC(CCC(=O)O)C(=O)O,188.22,1.6,74.6,2,6 +91,0,CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1,297.36,2.04,115.31,4,10 +92,1,CC=C(O)C=C(C(=O)O)C(C(=O)O)C(CO)=NCC,271.27,0.61,127.42,4,7 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21,247.27,-0.96,103.7,4,4 +95,1,CNC(C)(CCN1CC(CC(=O)O)C1)C(=O)O,244.29,-0.15,89.87,3,7 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(CC(=O)O)C(CS)C(=O)C(=O)O,220.25,0.3,91.67,3,6 +98,0,C.CN.O=C(O)CCC(=O)O,165.19,0.15,100.62,3,3 +99,0,C.CC(O)C(C)CN.O=CO.O=CO,211.26,-0.0,120.85,4,2 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_162041_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_162041_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d6ff73842c8df2c47c47ad14e0b4f51b3640798d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_162041_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(NC(CC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 129.72, + "xlogp": -1.23, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O9", + "mw": 368.38, + "polararea": 136.02, + "xlogp": 0.94, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 120.93, + "xlogp": 2.48, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 98.15, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O5", + "mw": 262.31, + "polararea": 132.88, + "xlogp": -0.62, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCc1cc(NC(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO5", + "mw": 239.23, + "polararea": 95.86, + "xlogp": 1.66, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "O=C(O)CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 111.9, + "xlogp": -0.36, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N3O4", + "mw": 233.27, + "polararea": 115.89, + "xlogp": 0.36, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19N3O4", + "mw": 257.29, + "polararea": 105.31, + "xlogp": 1.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(CC)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 105.31, + "xlogp": 0.09, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 137.79, + "xlogp": 0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.COCCC(=O)O.COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O7", + "mw": 240.25, + "polararea": 113.29, + "xlogp": -0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 151.34, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCCCOCCNC(COCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 105.09, + "xlogp": 0.73, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 112.65, + "xlogp": -1.09, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.51, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.79, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CC(N)=C(OCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 109.85, + "xlogp": 0.92, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O7", + "mw": 322.4, + "polararea": 110.13, + "xlogp": 3.35, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 119.08, + "xlogp": 0.59, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.34, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 94.83, + "xlogp": 0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CNC(=O)CC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO9", + "mw": 339.34, + "polararea": 146.77, + "xlogp": -1.43, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCCCCC(=O)NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCCOCCOCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.4, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C=O.CN.O=C(O)CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 146.79, + "xlogp": -2.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.48, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 86.63, + "xlogp": 3.14, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(N)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O4", + "mw": 295.34, + "polararea": 104.45, + "xlogp": 1.51, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO6", + "mw": 271.27, + "polararea": 127.42, + "xlogp": 0.61, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCSC1CNC(=O)C1C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5S", + "mw": 251.3, + "polararea": 103.7, + "xlogp": 0.28, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)C(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O5S", + "mw": 218.23, + "polararea": 91.67, + "xlogp": 0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO5", + "mw": 209.24, + "polararea": 106.86, + "xlogp": 0.61, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_162041_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_162041_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..ae7cd244fa8ccaa6c397d89a305861434b523448 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_162041_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1,361.39,0.12,131.39,3,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,CCC(NC(CC(=O)O)C(=O)O)C(N)=O,218.21,-1.23,129.72,4,7 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,0,CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O,368.38,0.94,136.02,3,15 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O,358.48,2.48,120.93,3,16 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1,244.25,0.61,98.15,2,3 +13,0,C.C.CCCC.O=CO.O=CO,182.26,2.48,74.6,2,1 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O,262.31,-0.62,132.88,5,9 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCc1cc(NC(=O)O)ccc1C(=O)O,239.23,1.66,95.86,3,5 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,O=C(O)CCC(=O)O.O=CO,164.11,-0.36,111.9,3,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCNC(=O)O)C(=O)O,233.27,0.36,115.89,4,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1,257.29,1.21,105.31,2,6 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,CCN(CC)CC(C(=O)O)C(=O)O,189.21,0.11,77.84,2,6 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,0,CCCn1ccnn1.O=CO.O=CO,203.2,0.09,105.31,2,2 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1,360.36,0.35,137.79,4,2 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,0,CC(=O)O.COCCC(=O)O.COCCO,240.25,-0.18,113.29,3,5 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O,356.38,0.7,151.34,5,12 +44,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CCCCOCCNC(COCCCC(=O)O)C(=O)O,291.34,0.73,105.09,3,14 +47,1,CCC(CCCCCCCCC(=O)O)CC(=O)O,258.36,3.69,74.6,2,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CC.O=C(O)CO.O=CO,168.19,0.43,94.83,3,1 +55,0,NCCNC(=O)O.O=CO,150.13,-1.09,112.65,4,2 +56,1,CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O,336.38,1.51,111.52,2,14 +57,1,CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O,366.41,0.79,120.75,2,17 +58,1,CC(N)=C(OCCCCCC(=O)O)C(=O)O,231.25,0.92,109.85,3,8 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,0,CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O,322.4,3.35,110.13,2,10 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)OCC(=O)O,275.3,0.59,119.08,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O,273.37,2.34,100.62,3,10 +67,0,C.C.CCO.O=CO.O=CO,170.2,0.67,94.83,3,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CNC(=O)CC(CCCC(=O)O)CCCC(=O)O,259.3,1.25,103.7,3,10 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,1,NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O,339.34,-1.43,146.77,3,17 +75,1,CCCCCCC(=O)NCC(CC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,CCC(CC(=O)O)C(C)CCC(=O)O,202.25,1.99,74.6,2,7 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,1,CCC(CCCOCCOCCC(=O)O)COCC(=O)O,306.36,1.4,102.29,2,15 +81,0,C=O.CN.O=C(O)CNC(=O)C(=O)O,208.17,-2.34,146.79,4,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCCCC(=O)O)CC(=O)O,258.31,2.48,91.67,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,1,CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O,301.43,3.14,86.63,3,14 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(N)CC(CCC(=O)O)C(=O)O,189.21,0.29,100.62,3,6 +91,0,O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O,295.34,1.51,104.45,3,8 +92,1,CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O,271.27,0.61,127.42,4,7 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,CCSC1CNC(=O)C1C.O=CO.O=CO,251.3,0.28,103.7,3,2 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)C(CS)C(=O)C(=O)O,218.23,0.22,91.67,3,5 +98,0,C.C.N.O=C(O)CCC(=O)O,167.21,1.37,109.6,3,3 +99,0,C.CC(O)C(C)CNC(=O)O.O=CO,209.24,0.61,106.86,4,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_163446_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_163446_final.json new file mode 100644 index 0000000000000000000000000000000000000000..d6ff73842c8df2c47c47ad14e0b4f51b3640798d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_163446_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(NC(CC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 129.72, + "xlogp": -1.23, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O9", + "mw": 368.38, + "polararea": 136.02, + "xlogp": 0.94, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 120.93, + "xlogp": 2.48, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 16 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 98.15, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O5", + "mw": 262.31, + "polararea": 132.88, + "xlogp": -0.62, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCc1cc(NC(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO5", + "mw": 239.23, + "polararea": 95.86, + "xlogp": 1.66, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "O=C(O)CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 111.9, + "xlogp": -0.36, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(=O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 129.72, + "xlogp": -0.94, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N3O4", + "mw": 233.27, + "polararea": 115.89, + "xlogp": 0.36, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19N3O4", + "mw": 257.29, + "polararea": 105.31, + "xlogp": 1.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(CC)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 105.31, + "xlogp": 0.09, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCCCN(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 87.07, + "xlogp": 1.83, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 137.79, + "xlogp": 0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.COCCC(=O)O.COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O7", + "mw": 240.25, + "polararea": 113.29, + "xlogp": -0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 151.34, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCCCOCCNC(COCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 105.09, + "xlogp": 0.73, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 112.65, + "xlogp": -1.09, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.51, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.79, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CC(N)=C(OCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 109.85, + "xlogp": 0.92, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O7", + "mw": 322.4, + "polararea": 110.13, + "xlogp": 3.35, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 119.08, + "xlogp": 0.59, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.34, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 94.83, + "xlogp": 0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CNC(=O)CC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO9", + "mw": 339.34, + "polararea": 146.77, + "xlogp": -1.43, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCCCCC(=O)NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCCOCCOCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.4, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C=O.CN.O=C(O)CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 146.79, + "xlogp": -2.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.48, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C(=O)O)C(CCC(=O)O)C(=O)NC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 86.63, + "xlogp": 3.14, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(N)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O4", + "mw": 295.34, + "polararea": 104.45, + "xlogp": 1.51, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO6", + "mw": 271.27, + "polararea": 127.42, + "xlogp": 0.61, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCSC1CNC(=O)C1C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5S", + "mw": 251.3, + "polararea": 103.7, + "xlogp": 0.28, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(=CC(=O)O)C(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H10O5S", + "mw": 218.23, + "polararea": 91.67, + "xlogp": 0.22, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO5", + "mw": 209.24, + "polararea": 106.86, + "xlogp": 0.61, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_163446_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_163446_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..ae7cd244fa8ccaa6c397d89a305861434b523448 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_163446_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1,361.39,0.12,131.39,3,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,CCC(NC(CC(=O)O)C(=O)O)C(N)=O,218.21,-1.23,129.72,4,7 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,0,CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O,368.38,0.94,136.02,3,15 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O,358.48,2.48,120.93,3,16 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1,244.25,0.61,98.15,2,3 +13,0,C.C.CCCC.O=CO.O=CO,182.26,2.48,74.6,2,1 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O,262.31,-0.62,132.88,5,9 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCc1cc(NC(=O)O)ccc1C(=O)O,239.23,1.66,95.86,3,5 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,O=C(O)CCC(=O)O.O=CO,164.11,-0.36,111.9,3,3 +23,1,NCCCC(=O)C(CCNCC(=O)O)C(=O)O,246.26,-0.94,129.72,4,10 +24,0,CC(CCN)N(CCCNC(=O)O)C(=O)O,233.27,0.36,115.89,4,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1,257.29,1.21,105.31,2,6 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,CCN(CC)CC(C(=O)O)C(=O)O,189.21,0.11,77.84,2,6 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,0,CCCn1ccnn1.O=CO.O=CO,203.2,0.09,105.31,2,2 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,CCCCCCCN(CCOCC(=O)O)CCC(=O)O,289.37,1.83,87.07,2,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1,360.36,0.35,137.79,4,2 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,0,CC(=O)O.COCCC(=O)O.COCCO,240.25,-0.18,113.29,3,5 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O,356.38,0.7,151.34,5,12 +44,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CCCCOCCNC(COCCCC(=O)O)C(=O)O,291.34,0.73,105.09,3,14 +47,1,CCC(CCCCCCCCC(=O)O)CC(=O)O,258.36,3.69,74.6,2,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CC.O=C(O)CO.O=CO,168.19,0.43,94.83,3,1 +55,0,NCCNC(=O)O.O=CO,150.13,-1.09,112.65,4,2 +56,1,CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O,336.38,1.51,111.52,2,14 +57,1,CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O,366.41,0.79,120.75,2,17 +58,1,CC(N)=C(OCCCCCC(=O)O)C(=O)O,231.25,0.92,109.85,3,8 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,0,CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O,322.4,3.35,110.13,2,10 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)OCC(=O)O,275.3,0.59,119.08,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O,273.37,2.34,100.62,3,10 +67,0,C.C.CCO.O=CO.O=CO,170.2,0.67,94.83,3,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CNC(=O)CC(CCCC(=O)O)CCCC(=O)O,259.3,1.25,103.7,3,10 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,1,NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O,339.34,-1.43,146.77,3,17 +75,1,CCCCCCC(=O)NCC(CC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,CCC(CC(=O)O)C(C)CCC(=O)O,202.25,1.99,74.6,2,7 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,1,CCC(CCCOCCOCCC(=O)O)COCC(=O)O,306.36,1.4,102.29,2,15 +81,0,C=O.CN.O=C(O)CNC(=O)C(=O)O,208.17,-2.34,146.79,4,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCCCC(=O)O)CC(=O)O,258.31,2.48,91.67,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C(=O)O)C(CCC(=O)O)C(=O)NC,231.25,0.32,103.7,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,1,CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O,301.43,3.14,86.63,3,14 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(N)CC(CCC(=O)O)C(=O)O,189.21,0.29,100.62,3,6 +91,0,O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O,295.34,1.51,104.45,3,8 +92,1,CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O,271.27,0.61,127.42,4,7 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,CCSC1CNC(=O)C1C.O=CO.O=CO,251.3,0.28,103.7,3,2 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(=CC(=O)O)C(CS)C(=O)C(=O)O,218.23,0.22,91.67,3,5 +98,0,C.C.N.O=C(O)CCC(=O)O,167.21,1.37,109.6,3,3 +99,0,C.CC(O)C(C)CNC(=O)O.O=CO,209.24,0.61,106.86,4,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_170511_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_170511_final.json new file mode 100644 index 0000000000000000000000000000000000000000..99b40b96954c2f3a89a5380711e1f6b98dcbb31c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_170511_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCC1OCCOCCOCCOC1C(=O)NCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO9", + "mw": 363.36, + "polararea": 140.62, + "xlogp": -0.88, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCC(C)(C)CCCC(C)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O4", + "mw": 242.31, + "polararea": 74.6, + "xlogp": 3.08, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "O=CCOC(COCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O7", + "mw": 220.18, + "polararea": 110.13, + "xlogp": -0.85, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCC(CCOCC(C)C(=O)O)(C(=O)O)C(CO)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O7", + "mw": 292.33, + "polararea": 113.29, + "xlogp": 0.6, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "COC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "C1COCCO1.CCOCCN.O=C(O)NCNOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H31N3O9", + "mw": 373.4, + "polararea": 181.83, + "xlogp": -1.56, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 9, + "rotbonds": 8 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CC(CC(CN)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "NCCOCCNCC(CCC(=O)O)OCCOCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H32N2O7", + "mw": 364.44, + "polararea": 140.34, + "xlogp": 0.07, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 19 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CCNC(=O)COCC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO7", + "mw": 249.22, + "polararea": 122.16, + "xlogp": -1.31, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.CCCC(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O5", + "mw": 180.2, + "polararea": 94.83, + "xlogp": 0.57, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "CCC(CCNC(=O)O)c1ccc(O)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H17NO5", + "mw": 267.28, + "polararea": 106.86, + "xlogp": 2.24, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "C=C(CNCCC(=O)O)C(C)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 106.86, + "xlogp": 0.52, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "O=CCCCCCC(C=NC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO5", + "mw": 229.23, + "polararea": 104.03, + "xlogp": 1.59, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCCC(N)C(CCN(C)CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O4", + "mw": 260.33, + "polararea": 103.86, + "xlogp": 0.61, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(C(=O)O)c1c(C=O)ccc(C(=O)O)c1N", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H11NO5", + "mw": 237.21, + "polararea": 117.69, + "xlogp": 0.97, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18O4", + "mw": 166.22, + "polararea": 74.6, + "xlogp": 1.84, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCCCC(O)(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO5", + "mw": 247.29, + "polararea": 120.85, + "xlogp": 0.58, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CC(CC(=O)O)C(C(=O)O)C1CCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C1(C(=O)O)CC(C)CCN1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO4", + "mw": 257.33, + "polararea": 86.63, + "xlogp": 1.72, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCCN1CCN(CCC(=O)O)CC1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O4", + "mw": 258.32, + "polararea": 81.08, + "xlogp": 0.33, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCC(O)C1OCC(C(=O)O)OC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O8", + "mw": 292.28, + "polararea": 122.52, + "xlogp": -0.51, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(C=O)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 94.91, + "xlogp": -0.75, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "O=CCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCN(C)N=NC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17N3O4", + "mw": 207.23, + "polararea": 102.56, + "xlogp": 0.73, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCC(CN)(CCCC(=O)O)OCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 109.85, + "xlogp": 2.01, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCC(O)CC(C(=O)O)C(C)(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O6", + "mw": 220.22, + "polararea": 115.06, + "xlogp": -0.32, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CCCCCCCOC(CC(OCC)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O6", + "mw": 290.36, + "polararea": 93.06, + "xlogp": 2.31, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCCCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O4", + "mw": 216.28, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCOC(C(=O)O)C(CCOc1cc2nnc1cc2C(=O)O)C(C)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H20N2O7", + "mw": 352.34, + "polararea": 139.07, + "xlogp": 1.02, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 10 + } + }, + { + "sample_idx": 40, + "valid": 0, + "smiles": "C#CCCCCN(CCC=CC#CCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H20N2O4", + "mw": 292.34, + "polararea": 89.87, + "xlogp": 1.99, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCC(CC(C(=O)O)C(CO)C(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 104.06, + "xlogp": 0.2, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "COCCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 83.83, + "xlogp": 0.51, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "O=C(O)CCC1CCc2ccc(cn2)C(O)CCCN1CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H26N2O5", + "mw": 350.42, + "polararea": 110.96, + "xlogp": 1.85, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "O=C(O)CCCCCCOCCOCCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 105.09, + "xlogp": 0.73, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCOC(C)OC(C)C(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.59, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "NCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 109.85, + "xlogp": -1.54, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 49, + "valid": 0, + "smiles": "COCC(OC)=C1C(C(=O)O)=C1C(=CN)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H17NO6", + "mw": 283.28, + "polararea": 119.08, + "xlogp": 0.49, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "CC.CC(=O)NCCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO5", + "mw": 235.28, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C(=O)O)N(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": -0.52, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 91.67, + "xlogp": 0.63, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "CCN.N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H14N2O4", + "mw": 154.17, + "polararea": 135.62, + "xlogp": -0.47, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCC1COC(C(=O)O)(C(NC(=O)c2ccccc2)C(=O)O)O1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H17NO7", + "mw": 323.3, + "polararea": 122.16, + "xlogp": 0.48, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "COC(C)C(COc1ccc(C(=O)O)c(C(C)OCCO)c1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H24O8", + "mw": 356.37, + "polararea": 122.52, + "xlogp": 1.57, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 11 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCC1CCC(C(CC)C(=O)O)C1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "C.C.CN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H17NO4", + "mw": 155.19, + "polararea": 100.62, + "xlogp": 0.25, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "O=C(O)CCOCC(OCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O7", + "mw": 222.19, + "polararea": 113.29, + "xlogp": -1.06, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "NC(CCOC(=O)O)CN1CC(CCC=O)OC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22N2O7", + "mw": 318.33, + "polararea": 139.39, + "xlogp": -0.47, + "heavycnt": 22, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 9 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(CN)(CNCC(=N)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15N3O4", + "mw": 217.22, + "polararea": 136.5, + "xlogp": -1.27, + "heavycnt": 15, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C.O=CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O5", + "mw": 178.18, + "polararea": 91.67, + "xlogp": 0.78, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CC(C(=O)O)C(CC(=O)O)C(C)N1CCN(C)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O4", + "mw": 272.34, + "polararea": 81.08, + "xlogp": 0.43, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "C=CN(CC(=O)O)C(=CC)CC(O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 98.07, + "xlogp": 1.28, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.CC.CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O4", + "mw": 168.23, + "polararea": 74.6, + "xlogp": 2.09, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "COC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "COC(CCCC(N)CN)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O5", + "mw": 234.25, + "polararea": 135.87, + "xlogp": -1.0, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "NCCNCCC(CCC(=O)O)C(C=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 129.72, + "xlogp": -0.69, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CC(NCC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO5", + "mw": 165.14, + "polararea": 118.13, + "xlogp": -1.69, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NCC(CC(O)C(=O)O)OCCOCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO9", + "mw": 339.34, + "polararea": 157.77, + "xlogp": -1.7, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 16 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCC(CC(=O)NCCC(O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 123.93, + "xlogp": -0.17, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCNC(=O)CCCC1(C(=O)O)C=C(C(=O)O)C=N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H16N2O5", + "mw": 268.27, + "polararea": 116.06, + "xlogp": 0.21, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.64, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CC(CC(=O)O)C(=O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5", + "mw": 202.21, + "polararea": 91.67, + "xlogp": 0.92, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C#CC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.19, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "NCC1(CC(=O)O)OCCC1(CCC(=O)O)C1CCOC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO6", + "mw": 301.34, + "polararea": 119.08, + "xlogp": 0.47, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "COC(C)C(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O6", + "mw": 204.18, + "polararea": 100.9, + "xlogp": -0.23, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "COCC(C)N(CCCCC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 104.14, + "xlogp": 0.19, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCN(C)C(CC(=O)O)C(CCOC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23NO5", + "mw": 261.32, + "polararea": 87.07, + "xlogp": 0.91, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCC(NCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10N2O4", + "mw": 162.14, + "polararea": 112.65, + "xlogp": -1.93, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "NCCCC(O)=C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 120.85, + "xlogp": 0.88, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCC(C)C(C)(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CC(C)OCCOCCOC(N)C(N)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O7", + "mw": 308.33, + "polararea": 154.33, + "xlogp": -1.01, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CC.COC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(CCNC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.16, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCOCCNCCCCC(CC(N)C(=O)O)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H27N3O5", + "mw": 305.38, + "polararea": 133.91, + "xlogp": 0.22, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCNC(CC)C(CN1CCC1=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22N2O4", + "mw": 270.33, + "polararea": 89.87, + "xlogp": 0.75, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "O=C(O)C#COC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H4O6", + "mw": 160.08, + "polararea": 104.06, + "xlogp": -1.55, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CC1CC(CC(=O)O)C1CCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 86.63, + "xlogp": 1.78, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)OC(CC(=O)O)(Cn1[nH][nH]1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N4O5", + "mw": 248.24, + "polararea": 132.37, + "xlogp": -0.98, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "O=C(O)CCCC(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5S", + "mw": 220.25, + "polararea": 91.67, + "xlogp": 0.44, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "CC.CC(CC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "COCCOCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 93.06, + "xlogp": -0.18, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_170511_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_170511_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..a2567fb0fc3ef0f4869cf8d76c5ca00cc67058a1 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_170511_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCC1OCCOCCOCCOC1C(=O)NCC(C(=O)O)C(=O)O,363.36,-0.88,140.62,3,6 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CCC(C)(C)CCCC(C)=C(C(=O)O)C(=O)O,242.31,3.08,74.6,2,7 +4,1,O=CCOC(COCCC(=O)O)C(=O)O,220.18,-0.85,110.13,2,9 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCC(CCOCC(C)C(=O)O)(C(=O)O)C(CO)OC,292.33,0.6,113.29,3,11 +7,1,COC(C)(CC(=O)O)C(=O)O,162.14,-0.05,83.83,2,4 +8,0,C1COCCO1.CCOCCN.O=C(O)NCNOCCO.O=CO,373.4,-1.56,181.83,6,8 +9,1,CC(CC(CN)CC(=O)O)C(=O)O,189.21,0.15,100.62,3,6 +10,1,NCCOCCNCC(CCC(=O)O)OCCOCCCCC(=O)O,364.44,0.07,140.34,4,19 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,1,CCNC(=O)COCC(OCC(=O)O)C(=O)O,249.22,-1.31,122.16,3,9 +13,0,C.CCCC(=O)O.O=C(O)CO,180.2,0.57,94.83,3,3 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,CCC(CCNC(=O)O)c1ccc(O)c(C(=O)O)c1,267.28,2.24,106.86,4,6 +16,1,C=C(CNCCC(=O)O)C(C)=C(O)C(=O)O,229.23,0.52,106.86,4,7 +17,1,O=CCCCCCC(C=NC(=O)O)C(=O)O,229.23,1.59,104.03,2,8 +18,1,CCCC(N)C(CCN(C)CCC(=O)O)C(=O)O,260.33,0.61,103.86,3,10 +19,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +20,0,,0.0,0.0,0.0,0,0 +21,1,CC(C(=O)O)c1c(C=O)ccc(C(=O)O)c1N,237.21,0.97,117.69,3,4 +22,0,CC.CCC.O=CO.O=CO,166.22,1.84,74.6,2,0 +23,1,NCCCCCC(O)(CCCC(=O)O)C(=O)O,247.29,0.58,120.85,4,10 +24,1,CC(CC(=O)O)C(C(=O)O)C1CCCCC1,228.29,2.38,74.6,2,5 +25,0,,0.0,0.0,0.0,0,0 +26,1,CCCCC(C(=O)O)C1(C(=O)O)CC(C)CCN1,257.33,1.72,86.63,3,6 +27,1,CCCN1CCN(CCC(=O)O)CC1CC(=O)O,258.32,0.33,81.08,2,7 +28,1,CCCOCCC(O)C1OCC(C(=O)O)OC1C(=O)O,292.28,-0.51,122.52,3,8 +29,1,CCN(C=O)CC(C(=O)O)C(=O)O,189.17,-0.75,94.91,2,6 +30,1,O=CCC(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,6 +31,0,CCCN(C)N=NC.O=CO.O=CO,207.23,0.73,102.56,2,3 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,CCC(CN)(CCCC(=O)O)OCCCCCC(=O)O,289.37,2.01,109.85,3,13 +35,1,CCC(O)CC(C(=O)O)C(C)(O)C(=O)O,220.22,-0.32,115.06,4,6 +36,1,CCCCCCCOC(CC(OCC)C(=O)O)C(=O)O,290.36,2.31,93.06,2,13 +37,1,CCCCCC(C)C(CC(=O)O)C(=O)O,216.28,2.38,74.6,2,8 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,1,CCOC(C(=O)O)C(CCOc1cc2nnc1cc2C(=O)O)C(C)O,352.34,1.02,139.07,3,10 +40,0,C#CCCCCN(CCC=CC#CCNC(=O)O)C(=O)O,292.34,1.99,89.87,3,8 +41,1,CCC(CC(C(=O)O)C(CO)C(=O)O)OC,234.25,0.2,104.06,3,8 +42,1,COCCC(C(=O)O)=C(C)C(=O)O,188.18,0.51,83.83,2,5 +43,1,O=C(O)CCC1CCc2ccc(cn2)C(O)CCCN1CCC(=O)O,350.42,1.85,110.96,3,6 +44,1,CCC(C(=O)O)C(C)CCC(=O)O,188.22,1.6,74.6,2,6 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,O=C(O)CCCCCCOCCOCCNCC(=O)O,291.34,0.73,105.09,3,15 +47,1,CCOC(C)OC(C)C(CC(C)C(=O)O)C(=O)O,262.3,1.59,93.06,2,9 +48,1,NCOC(C(=O)O)C(=O)O,149.1,-1.54,109.85,3,4 +49,0,COCC(OC)=C1C(C(=O)O)=C1C(=CN)C(C)C(=O)O,283.28,0.49,119.08,3,7 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,CC.CC(=O)NCCC(=O)O.CCC(=O)O,235.28,1.1,103.7,3,4 +52,1,CC(C(=O)O)N(C)CC(=O)O,161.16,-0.52,77.84,2,4 +53,0,C.C.C.CC(=O)O.CCC(=O)O,182.26,2.48,74.6,2,1 +54,0,C.CC.O=CC(=O)O.O=CO,166.17,0.63,91.67,2,1 +55,0,CCN.N.O=CO.O=CO,154.17,-0.47,135.62,4,0 +56,1,CCC1COC(C(=O)O)(C(NC(=O)c2ccccc2)C(=O)O)O1,323.3,0.48,122.16,3,6 +57,1,COC(C)C(COc1ccc(C(=O)O)c(C(C)OCCO)c1)C(=O)O,356.37,1.57,122.52,3,11 +58,1,CCC1CCC(C(CC)C(=O)O)C1C(=O)O,228.29,2.23,74.6,2,5 +59,0,C.C.CN.O=CO.O=CO,155.19,0.25,100.62,3,0 +60,1,O=C(O)CCOCC(OCCO)C(=O)O,222.19,-1.06,113.29,3,9 +61,1,NC(CCOC(=O)O)CN1CC(CCC=O)OC(C(=O)O)C1,318.33,-0.47,139.39,3,9 +62,1,CC(CN)(CNCC(=N)C(=O)O)C(=O)O,217.22,-1.27,136.5,5,7 +63,0,C.O=CCCCC(=O)O.O=CO,178.18,0.78,91.67,2,4 +64,1,CC(C(=O)O)C(CC(=O)O)C(C)N1CCN(C)CC1,272.34,0.43,81.08,2,6 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,C=CN(CC(=O)O)C(=CC)CC(O)C(CC)C(=O)O,271.31,1.28,98.07,3,9 +67,0,C.CC.CC.O=CO.O=CO,168.23,2.09,74.6,2,0 +68,0,CCC(=O)O.CCCC(=O)O,162.18,1.35,74.6,2,3 +69,1,COC(CC(=O)O)C(=O)O,148.11,-0.44,83.83,2,4 +70,1,COC(CCCC(N)CN)(C(=O)O)C(=O)O,234.25,-1.0,135.87,4,8 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,NCCNCCC(CCC(=O)O)C(C=O)C(=O)O,260.29,-0.69,129.72,4,11 +73,0,CC(NCC(=O)O)C(=O)O.O,165.14,-1.69,118.13,3,4 +74,1,NCC(CC(O)C(=O)O)OCCOCCOCCOCC(=O)O,339.34,-1.7,157.77,4,16 +75,1,CCC(CC(=O)NCCC(O)CC(=O)O)C(=O)O,261.27,-0.17,123.93,4,9 +76,1,CCNC(=O)CCCC1(C(=O)O)C=C(C(=O)O)C=N1,268.27,0.21,116.06,3,7 +77,1,CC(=O)C(C(=O)O)C(=O)O,146.1,-0.64,91.67,2,3 +78,1,CC(CC(=O)O)C(=O)CCCC(=O)O,202.21,0.92,91.67,2,7 +79,0,C#CC.O=C(O)CC(=O)O,144.13,0.19,74.6,2,2 +80,1,NCC1(CC(=O)O)OCCC1(CCC(=O)O)C1CCOC1,301.34,0.47,119.08,3,7 +81,1,COC(C)C(CC(=O)O)C(=O)C(=O)O,204.18,-0.23,100.9,2,6 +82,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +83,1,COCC(C)N(CCCCC(=O)O)C(=O)C(=O)O,261.27,0.19,104.14,2,8 +84,1,CCN(C)C(CC(=O)O)C(CCOC)CC(=O)O,261.32,0.91,87.07,2,10 +85,1,NCC(NCC(=O)O)C(=O)O,162.14,-1.93,112.65,4,5 +86,1,NCCCC(O)=C(CCC(=O)O)CC(=O)O,231.25,0.88,120.85,4,8 +87,1,CCC(C)C(C)(CCC(=O)O)C(=O)O,202.25,1.99,74.6,2,6 +88,1,CC(C)OCCOCCOC(N)C(N)(CC(=O)O)C(=O)O,308.33,-1.01,154.33,4,12 +89,0,CC.COC(C(=O)O)C(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(CCNC(C)C(=O)O)C(=O)O,189.21,0.16,86.63,3,6 +91,0,CCOCCNCCCCC(CC(N)C(=O)O)NC(=O)O,305.38,0.22,133.91,5,13 +92,1,CCNC(CC)C(CN1CCC1=CC(=O)O)C(=O)O,270.33,0.75,89.87,3,8 +93,1,O=C(O)C#COC(O)C(=O)O,160.08,-1.55,104.06,3,2 +94,0,CC1CC(CC(=O)O)C1CCCNC(=O)O,229.28,1.78,86.63,3,6 +95,1,CNC(C)OC(CC(=O)O)(Cn1[nH][nH]1)C(=O)O,248.24,-0.98,132.37,5,8 +96,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +97,1,O=C(O)CCCC(CS)C(=O)C(=O)O,220.25,0.44,91.67,3,7 +98,0,CC.CC(CC(=O)O)C(=O)O,162.18,1.21,74.6,2,3 +99,1,COCCOCCC(C(=O)O)C(=O)O,206.19,-0.18,93.06,2,8 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_171440_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_171440_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7541fd7c60248e855f6f35f4d0f5a2f11905a172 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_171440_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "COCCC(CCCCC(C(=O)O)C(=O)O)CCOC(C)CNC=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 122.16, + "xlogp": 1.53, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 17 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCC(=CCOC(C)C)C=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O5", + "mw": 242.27, + "polararea": 83.83, + "xlogp": 1.84, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "NC(=O)CCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.21, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CCC(=O)O.CCOCCOCCC(=O)O.O=CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O8", + "mw": 296.32, + "polararea": 130.36, + "xlogp": 0.17, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CN(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": 0.46, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCN(C(C)=O)C(COCCC(=O)O)OCCOCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO9", + "mw": 365.38, + "polararea": 131.83, + "xlogp": -0.19, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCN(CC(=O)O)C(=O)CCCC(C)CCCN(C)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H34N2O5", + "mw": 358.48, + "polararea": 98.15, + "xlogp": 2.3, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 15 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "NCCC(=O)N(CCNC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17N3O5", + "mw": 247.25, + "polararea": 132.96, + "xlogp": -1.09, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCF", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15FO4", + "mw": 182.19, + "polararea": 74.6, + "xlogp": 1.55, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.C=O.COC(CCCCNC(=O)O)=C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO7", + "mw": 279.29, + "polararea": 133.16, + "xlogp": 1.38, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 16, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCCCC.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H26O5", + "mw": 238.32, + "polararea": 106.1, + "xlogp": 2.33, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)NCCCC(O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 127.09, + "xlogp": -0.58, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "O=C(O)NC(CONc1ccccc1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H12N2O5", + "mw": 240.22, + "polararea": 107.89, + "xlogp": 0.75, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCC(C(=O)O)C(O)=C(C)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 94.83, + "xlogp": 2.57, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 106.1, + "xlogp": 0.63, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCCCC(CCC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 112.65, + "xlogp": 0.41, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N3O4", + "mw": 233.27, + "polararea": 115.89, + "xlogp": 0.36, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "C1CCC1.CCN.CCO.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO5", + "mw": 265.35, + "polararea": 120.85, + "xlogp": 1.46, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "Cc1cn(CCC(C)C(CC(=O)O)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 105.31, + "xlogp": 0.79, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOC(CO)=C(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O8", + "mw": 292.28, + "polararea": 122.52, + "xlogp": 0.21, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCC(=O)NCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.7, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)N(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H9NO5", + "mw": 175.14, + "polararea": 94.91, + "xlogp": -1.0, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 105.31, + "xlogp": 0.09, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)=C(C(=O)O)C1CCN(C)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO4", + "mw": 283.37, + "polararea": 77.84, + "xlogp": 2.37, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(N)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 100.62, + "xlogp": 1.07, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCCCC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O6", + "mw": 290.36, + "polararea": 115.06, + "xlogp": 1.64, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(=O)NCC(C)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO5", + "mw": 215.2, + "polararea": 103.7, + "xlogp": -0.0, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "COCCC(CNC(=O)O)C1=C2COc3cc(cc(C(=O)O)c3)CN21", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H20N2O6", + "mw": 348.36, + "polararea": 108.1, + "xlogp": 1.72, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CCCCCCC1(CCC(CCC(=O)O)C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O4", + "mw": 298.42, + "polararea": 74.6, + "xlogp": 4.47, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CO.COCCO.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O7", + "mw": 240.25, + "polararea": 124.29, + "xlogp": -0.44, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCC(=O)O.CCOCCOCCNC=C(N)CC.N.O=C(O)CS", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H35N3O6S", + "mw": 385.53, + "polararea": 166.11, + "xlogp": 1.48, + "heavycnt": 25, + "hbonddonor": 6, + "hbondacc": 8, + "rotbonds": 11 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(C)C(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "O=C(O)CCCC(CCCCCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O5", + "mw": 288.38, + "polararea": 94.83, + "xlogp": 3.06, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC1(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O4", + "mw": 256.34, + "polararea": 74.6, + "xlogp": 3.45, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCCC(N)=C(CCCC(=O)O)N(CCC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26N2O4", + "mw": 286.37, + "polararea": 103.86, + "xlogp": 2.01, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CCC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCC=COC(C(=O)O)C(COC(CC)C(=O)O)OCCO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O8", + "mw": 334.37, + "polararea": 122.52, + "xlogp": 1.03, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOCCOCCCCCCOCCCCC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32O7", + "mw": 360.45, + "polararea": 102.29, + "xlogp": 2.88, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 18 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "COCCOC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 93.06, + "xlogp": 0.75, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(CCN)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "O=CCCCCCC(CCCCCCCC(=O)O)OC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O6", + "mw": 316.39, + "polararea": 100.9, + "xlogp": 4.01, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 15 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CN(CCCCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "CC(=O)O.O=CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O5", + "mw": 176.17, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "NC1CCCCCN(CC(CCC(=O)O)C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O4", + "mw": 272.34, + "polararea": 103.86, + "xlogp": 0.76, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "O=C(O)NCCCCCCC1CNCCN1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O4", + "mw": 273.33, + "polararea": 101.9, + "xlogp": 1.16, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O4", + "mw": 168.23, + "polararea": 74.6, + "xlogp": 2.09, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CC(=O)NC(CCN)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -0.98, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)C1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.18, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CCCNC=O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CCC(=O)O.O=C(O)CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 94.83, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CCOCC(=O)O.COCCOCCOCCN.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H29NO9", + "mw": 343.37, + "polararea": 157.77, + "xlogp": -1.2, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 12 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CC(=O)NCCCCC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 94.91, + "xlogp": 1.0, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 94.83, + "xlogp": -0.01, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CC(CC(=O)O)C(O)(CO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O6", + "mw": 206.19, + "polararea": 115.06, + "xlogp": -0.7, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "CCCCCCCOCCN.NCC(=O)O.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H30N2O6", + "mw": 310.39, + "polararea": 156.1, + "xlogp": 0.03, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C=O.CN.O=C(O)CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 146.79, + "xlogp": -2.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CC(C)(CCCNC(=O)C(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCCC(=O)CCCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.48, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(C)C(CC(=O)O)OCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCN(CC(=O)O)C(CCCCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 87.07, + "xlogp": 2.22, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCOCCCc1cn(CC(NC(=O)O)C(=O)O)nn1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N4O5", + "mw": 300.31, + "polararea": 126.57, + "xlogp": 0.36, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "C=C(C=C(C(=O)O)C(C(=O)O)=C(CO)OCC)CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H16O7", + "mw": 272.25, + "polararea": 124.29, + "xlogp": -0.09, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "CC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H8O4", + "mw": 156.14, + "polararea": 74.6, + "xlogp": 0.19, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "C.CCSCNC(=O)CC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO5S", + "mw": 255.34, + "polararea": 103.7, + "xlogp": 1.26, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 95, + "valid": 0, + "smiles": "CC(CNN1CNC2(C(=O)O)CC12)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N4O4", + "mw": 244.25, + "polararea": 113.93, + "xlogp": -1.39, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CS)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5S", + "mw": 220.25, + "polararea": 91.67, + "xlogp": 0.3, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.N.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 144.6, + "xlogp": 0.9, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CCCO.CCN.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H23NO5", + "mw": 213.27, + "polararea": 120.85, + "xlogp": 0.39, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 1 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_171440_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_171440_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..e7db3a9bf47add6478ceded0fe8df3c2367a3903 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_171440_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,COCCC(CCCCC(C(=O)O)C(=O)O)CCOC(C)CNC=O,361.44,1.53,122.16,3,17 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CCC(=CCOC(C)C)C=C(C(=O)O)C(=O)O,242.27,1.84,83.83,2,7 +4,1,NC(=O)CCC(CCC(=O)O)CC(=O)O,217.22,0.21,117.69,3,8 +5,0,,0.0,0.0,0.0,0,0 +6,0,CCC(=O)O.CCOCCOCCC(=O)O.O=CCO,296.32,0.17,130.36,3,9 +7,0,CN(CCCC(=O)O)C(=O)O,161.16,0.46,77.84,2,4 +8,1,CCN(C(C)=O)C(COCCC(=O)O)OCCOCCOCC(=O)O,365.38,-0.19,131.83,2,16 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CCN(CC(=O)O)C(=O)CCCC(C)CCCN(C)CCCC(=O)O,358.48,2.3,98.15,2,15 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,0,NCCC(=O)N(CCNC(=O)O)CCC(=O)O,247.25,-1.09,132.96,4,8 +13,0,CC(=O)O.CCC(=O)O.CCF,182.19,1.55,74.6,2,1 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,C.C=O.COC(CCCCNC(=O)O)=C(O)C(=O)O,279.29,1.38,133.16,4,7 +16,0,CC(=O)O.CCC(=O)O.CCCCCC.O,238.32,2.33,106.1,2,4 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CC(C)(CC(=O)O)NCCCC(O)C(O)C(=O)O,263.29,-0.58,127.09,5,9 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,O=C(O)NC(CONc1ccccc1)C(=O)O,240.22,0.75,107.89,4,6 +21,1,CCC(C(=O)O)C(O)=C(C)CCCCC(=O)O,244.29,2.57,94.83,3,8 +22,0,CC.CC.O.O=CO.O=CO,170.2,0.63,106.1,2,0 +23,1,NCCCCCC(CCC(=O)O)NCC(=O)O,246.31,0.41,112.65,4,11 +24,0,CC(CCN)N(CCCNC(=O)O)C(=O)O,233.27,0.36,115.89,4,7 +25,0,,0.0,0.0,0.0,0,0 +26,0,C1CCC1.CCN.CCO.O=C(O)CCC(=O)O,265.35,1.46,120.85,4,3 +27,1,Cc1cn(CCC(C)C(CC(=O)O)C(=O)O)nn1,255.27,0.79,105.31,2,7 +28,1,CCCOCCOC(CO)=C(OCCC(=O)O)C(=O)O,292.28,0.21,122.52,3,12 +29,1,CCC(=O)NCC(C(=O)O)C(=O)O,189.17,-0.7,103.7,3,5 +30,1,CC(=O)N(CC(=O)O)CC(=O)O,175.14,-1.0,94.91,2,4 +31,0,CCCn1ccnn1.O=CO.O=CO,203.2,0.09,105.31,2,2 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,CCCCCC(C(=O)O)=C(C(=O)O)C1CCN(C)CC1,283.37,2.37,77.84,2,7 +35,1,CCCCC(C(=O)O)C(N)CCC(=O)O,217.26,1.07,100.62,3,8 +36,1,O=C(O)CCCCCCCC(CCO)C(O)CC(=O)O,290.36,1.64,115.06,4,13 +37,1,CC(=O)NCC(C)=C(CC(=O)O)C(=O)O,215.2,-0.0,103.7,3,5 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,COCCC(CNC(=O)O)C1=C2COc3cc(cc(C(=O)O)c3)CN21,348.36,1.72,108.1,3,7 +40,1,CCCCCCC1(CCC(CCC(=O)O)C(=O)O)CCC1,298.42,4.47,74.6,2,12 +41,0,CO.COCCO.O=C(O)CCCC(=O)O,240.25,-0.44,124.29,4,6 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,0,CCC(=O)O.CCOCCOCCNC=C(N)CC.N.O=C(O)CS,385.53,1.48,166.11,6,11 +44,1,CN(C)C(CCC(=O)O)CC(=O)O,189.21,0.26,77.84,2,6 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,O=C(O)CCCC(CCCCCCCCCO)C(=O)O,288.38,3.06,94.83,3,14 +47,1,O=C(O)CCCCCCCCC1(CC(=O)O)CC1,256.34,3.45,74.6,2,11 +48,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +49,1,CCCC(N)=C(CCCC(=O)O)N(CCC)CC(=O)O,286.37,2.01,103.86,3,11 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.CCC(=O)O.CCCC(=O)O,178.23,1.99,74.6,2,3 +54,0,C.CC.CNC(=O)O.O=CO,167.21,1.25,86.63,3,0 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,1,CCCC=COC(C(=O)O)C(COC(CC)C(=O)O)OCCO,334.37,1.03,122.52,3,14 +57,1,CCOCCOCCCCCCOCCCCC(=CC(=O)O)C(=O)O,360.45,2.88,102.29,2,18 +58,1,COCCOC(CCCCC(=O)O)C(=O)O,234.25,0.75,93.06,2,10 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(CCN)CC(CCC(=O)O)C(=O)O,217.26,0.93,100.62,3,8 +61,1,O=CCCCCCC(CCCCCCCC(=O)O)OC(=O)O,316.39,4.01,100.9,2,15 +62,1,CN(CCCCCC(=O)O)CCC(=O)O,217.26,1.04,77.84,2,9 +63,0,CC(=O)O.O=CCCCC(=O)O,176.17,0.53,91.67,2,4 +64,1,NC1CCCCCN(CC(CCC(=O)O)C(=O)O)C1,272.34,0.76,103.86,3,6 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,0,O=C(O)NCCCCCCC1CNCCN1C(=O)O,273.33,1.16,101.9,4,7 +67,0,C.C.CCC.O=CO.O=CO,168.23,2.09,74.6,2,0 +68,1,CC(CCCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,CC(=O)NC(CCN)CC(C(=O)O)C(=O)O,232.24,-0.98,129.72,4,7 +71,1,O=C(O)C1CC(C(=O)O)C1,144.13,0.18,74.6,2,2 +72,1,CC(CC(=O)O)C(CCCNC=O)CCC(=O)O,259.3,1.1,103.7,3,11 +73,0,CCC(=O)O.O=C(O)CCO,164.16,-0.07,94.83,3,3 +74,0,CCOCC(=O)O.COCCOCCOCCN.O=C(O)CO,343.37,-1.2,157.77,4,12 +75,1,CC(=O)NCCCCC(CCC(=O)O)CC(=O)O,259.3,1.25,103.7,3,10 +76,1,O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1,271.31,1.0,94.91,2,8 +77,1,CC(O)=C(C(=O)O)C(=O)O,146.1,-0.01,94.83,3,2 +78,1,CC(CC(=O)O)C(O)(CO)CC(=O)O,206.19,-0.7,115.06,4,6 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,0,CCCCCCCOCCN.NCC(=O)O.O=C(O)CO,310.39,0.03,156.1,5,10 +81,0,C=O.CN.O=C(O)CNC(=O)C(=O)O,208.17,-2.34,146.79,4,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CC(C)(CCCNC(=O)C(=O)O)CCCC(=O)O,259.3,1.25,103.7,3,8 +84,1,CCCCC(=O)CCCC(CC(=O)O)CC(=O)O,258.31,2.48,91.67,2,11 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(C)C(CC(=O)O)OCCCC(=O)O,232.28,1.76,83.83,2,9 +87,1,CCCCCC(CCC(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +88,1,CCCCCN(CC(=O)O)C(CCCCCOC)C(=O)O,303.4,2.22,87.07,2,14 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CCCCC(CCC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +91,0,CCCOCCCc1cn(CC(NC(=O)O)C(=O)O)nn1,300.31,0.36,126.57,3,10 +92,1,C=C(C=C(C(=O)O)C(C(=O)O)=C(CO)OCC)CO,272.25,-0.09,124.29,4,8 +93,1,CC(CC#CC(=O)O)C(=O)O,156.14,0.19,74.6,2,2 +94,0,C.CCSCNC(=O)CC.O=CO.O=CO,255.34,1.26,103.7,3,4 +95,0,CC(CNN1CNC2(C(=O)O)CC12)NC(=O)O,244.25,-1.39,113.93,5,5 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,CC(CC(=O)O)C(CS)C(=O)C(=O)O,220.25,0.3,91.67,3,6 +98,0,C.N.N.O=C(O)CCC(=O)O,168.19,0.9,144.6,4,3 +99,0,C.CCCO.CCN.O=CO.O=CO,213.27,0.39,120.85,4,1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_172729_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_172729_final.json new file mode 100644 index 0000000000000000000000000000000000000000..891ef6a2d72c7c7186230513cc3fc1dc26fde8dd --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_172729_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "NC(=O)CCC1(O)CN(CCCCCCCCC(C(=O)O)C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30N2O6", + "mw": 358.44, + "polararea": 141.16, + "xlogp": 0.81, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "C=C(C=C(C)CCCC)C=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H18O4", + "mw": 238.28, + "polararea": 74.6, + "xlogp": 2.77, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "NC(=O)CCC(CC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 129.72, + "xlogp": -1.23, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCCC(CCCC(=O)NCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO5", + "mw": 287.36, + "polararea": 103.7, + "xlogp": 2.03, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CO.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 94.83, + "xlogp": 0.18, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOCCC(C)C(CC(=O)O)NOCCCCOCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO8", + "mw": 365.42, + "polararea": 123.55, + "xlogp": 1.9, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "C=C(C)N(CCN(CC)CCC(C(=O)O)C(=O)CCC)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 98.15, + "xlogp": 2.08, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCN(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 77.84, + "xlogp": -0.52, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CCC(CC)CCOCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO5", + "mw": 249.31, + "polararea": 95.86, + "xlogp": 1.8, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.CC.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "CN(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 77.84, + "xlogp": 0.07, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "O=C(O)NCCOCCOc1cccc(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H15NO6", + "mw": 269.25, + "polararea": 105.09, + "xlogp": 1.05, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCCCCCC(OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.9, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CC(C)CCCCC(C(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CNC(C)(CCCC(N)C(O)C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O5", + "mw": 262.31, + "polararea": 132.88, + "xlogp": -0.62, + "heavycnt": 18, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCC(NC(=O)O)(C(=O)O)c1ccccc1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO5", + "mw": 239.23, + "polararea": 95.86, + "xlogp": 0.88, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CCOC(C)=C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.C.CCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O4", + "mw": 168.23, + "polararea": 74.6, + "xlogp": 2.09, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NC(=O)CCCCN(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18N2O5", + "mw": 246.26, + "polararea": 120.93, + "xlogp": -0.5, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C.CC.O=C(O)NCCOCCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H21NO6", + "mw": 239.27, + "polararea": 105.09, + "xlogp": 1.63, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCN(CC(=O)O)CC(=O)NC(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O5", + "mw": 260.29, + "polararea": 106.94, + "xlogp": -0.24, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 27, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)C(Cn1ccnn1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17N3O4", + "mw": 255.27, + "polararea": 105.31, + "xlogp": 0.73, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "COCCCCC(COC)=C(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 93.06, + "xlogp": 2.09, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.O=CCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O6", + "mw": 180.16, + "polararea": 111.9, + "xlogp": -0.64, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.CCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15N3O4", + "mw": 205.21, + "polararea": 105.31, + "xlogp": 0.34, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 0, + "smiles": "CC(=O)N(C(=O)O)C(C)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10N2O5", + "mw": 190.16, + "polararea": 106.94, + "xlogp": 0.13, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCC(C(=O)O)=C(C(=O)O)C1CCN(C)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H25NO4", + "mw": 283.37, + "polararea": 77.84, + "xlogp": 2.37, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(=O)CCC(C(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CCC(C)OCC(CC(=O)O)=C(C)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O5", + "mw": 286.37, + "polararea": 83.83, + "xlogp": 3.24, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(C)C)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.3, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CCc1ccc(-n2cc(COCCOC(C(=O)O)C(=O)O)nn2)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H19N3O6", + "mw": 349.34, + "polararea": 123.77, + "xlogp": 0.9, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCCCCCNC1(CC(=O)O)CCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO4", + "mw": 299.41, + "polararea": 86.63, + "xlogp": 3.18, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CCOCCOCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 93.06, + "xlogp": 0.61, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "O=CCCCCCCCCCCCCC(=CC(=O)O)NCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H33NO5", + "mw": 355.48, + "polararea": 103.7, + "xlogp": 3.9, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 18 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CC1CC1N(C)C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO4", + "mw": 191.23, + "polararea": 77.84, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "NC(=O)CCCCCCC(=CC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23NO5", + "mw": 285.34, + "polararea": 117.69, + "xlogp": 2.08, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "O=C(O)CCCCN(CCNCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O5", + "mw": 262.31, + "polararea": 110.1, + "xlogp": -0.79, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCOCCCCCCCC1(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26O5", + "mw": 286.37, + "polararea": 83.83, + "xlogp": 3.07, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 13 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "C.CCOCCOC(COC(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18O7", + "mw": 238.24, + "polararea": 102.29, + "xlogp": 0.82, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCC(CC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "O=C(O)CCCOCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "CCN.NC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H12N2O4", + "mw": 152.15, + "polararea": 126.64, + "xlogp": -0.71, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCC(NCC(C(=O)O)N(C)C(=O)OC(C)C(=O)O)C(C)C", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O6", + "mw": 332.4, + "polararea": 116.17, + "xlogp": 1.4, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCCCOCCOC(COCCOCC(=O)O)=C(O)C=CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H26O9", + "mw": 362.38, + "polararea": 131.75, + "xlogp": 1.35, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCCCCN(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "CC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CCCCCC(CC(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O5", + "mw": 218.25, + "polararea": 94.83, + "xlogp": 1.1, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 61, + "valid": 1, + "smiles": "CC(CCOC(=O)O)OCCOCCCOCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O8", + "mw": 322.35, + "polararea": 111.52, + "xlogp": 1.76, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O4", + "mw": 214.26, + "polararea": 74.6, + "xlogp": 2.44, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 63, + "valid": 0, + "smiles": "C=O.CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O5", + "mw": 178.18, + "polararea": 91.67, + "xlogp": 0.78, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "NCCCN(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O4", + "mw": 274.36, + "polararea": 103.86, + "xlogp": 1.15, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCCCC(CCC(=O)O)C(CCC(=O)O)NCC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 86.63, + "xlogp": 2.5, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H20O4", + "mw": 168.23, + "polararea": 74.6, + "xlogp": 2.09, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCNCC(CNCC)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O4", + "mw": 232.28, + "polararea": 98.66, + "xlogp": -0.39, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "NC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCCCCNC(=O)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "C.O.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 106.1, + "xlogp": 0.14, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "CC(=O)O.CC(N)=O.O=C(O)CCCCOCCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO9", + "mw": 339.34, + "polararea": 173.45, + "xlogp": -0.06, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "O=C(O)CNC(=O)CCCCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CCCNCCN(CC(=O)O)C(C)C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O5", + "mw": 274.32, + "polararea": 106.94, + "xlogp": -0.2, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.28, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "COC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 83.83, + "xlogp": -0.19, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 80, + "valid": 0, + "smiles": "NC(=O)CCCCCCCCCC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H28N2O6", + "mw": 308.38, + "polararea": 175.21, + "xlogp": 0.27, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CC(=O)C(=O)O.CC(=O)O.CCNC", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H17NO5", + "mw": 207.23, + "polararea": 103.7, + "xlogp": -0.02, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "O=C(O)CCCC=NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO4", + "mw": 173.17, + "polararea": 86.96, + "xlogp": 0.4, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "CCCCCCCCC.O=C(O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O6", + "mw": 264.32, + "polararea": 111.9, + "xlogp": 3.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCCCCC=C(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O4", + "mw": 256.34, + "polararea": 74.6, + "xlogp": 3.61, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "O=C(O)CCC1CCN(CCC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 77.84, + "xlogp": 1.04, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CC(CC1CCCC(C(=O)O)CCC1)NCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO4", + "mw": 299.41, + "polararea": 86.63, + "xlogp": 2.89, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCCO.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 94.83, + "xlogp": -0.07, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "NC(CCCCNC(=O)O)c1c(C(=O)O)c2ccc1nn2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H16N4O4", + "mw": 292.3, + "polararea": 138.43, + "xlogp": 1.2, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCC(=O)Nc1ccc(C(=O)O)c(C(=O)O)cc1=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H11NO6", + "mw": 265.22, + "polararea": 120.77, + "xlogp": 0.79, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.35, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CN(CCC(C=O)CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.07, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCC(CC(=O)O)CN1CCC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO4", + "mw": 243.3, + "polararea": 77.84, + "xlogp": 1.28, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 0, + "smiles": "CC(=O)C(=O)O.CC(=O)O.CCCS", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O5S", + "mw": 224.28, + "polararea": 91.67, + "xlogp": 1.08, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.N.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H16N2O4", + "mw": 168.19, + "polararea": 144.6, + "xlogp": 0.9, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.C.CCCCNC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H25NO4", + "mw": 211.3, + "polararea": 86.63, + "xlogp": 1.68, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_172729_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_172729_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..03d61226388b17b7146a048d0ce7dc0fe0279833 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_172729_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,NC(=O)CCC1(O)CN(CCCCCCCCC(C(=O)O)C(=O)O)C1,358.44,0.81,141.16,4,14 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,C=C(C=C(C)CCCC)C=C(C(=O)O)C(=O)O,238.28,2.77,74.6,2,7 +4,1,NC(=O)CCC(CC(=O)O)NCC(=O)O,218.21,-1.23,129.72,4,8 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCCC(CCCC(=O)NCCCCC(=O)O)C(=O)O,287.36,2.03,103.7,3,12 +7,0,C.CO.O=C(O)CCC(=O)O,166.17,0.18,94.83,3,3 +8,1,CCOCCC(C)C(CC(=O)O)NOCCCCOCCOC(=O)O,365.42,1.9,123.55,3,17 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,C=C(C)N(CCN(CC)CCC(C(=O)O)C(=O)CCC)C(C)C(=O)O,356.46,2.08,98.15,2,14 +11,1,CCN(C)C(C(=O)O)C(=O)O,161.16,-0.52,77.84,2,4 +12,0,CCC(CC)CCOCCNC(=O)O.O=CO,249.31,1.8,95.86,3,8 +13,0,C.CC.CCC.O=CO.O=CO,182.26,2.48,74.6,2,0 +14,0,CN(CCC(=O)O)C(=O)O,147.13,0.07,77.84,2,3 +15,0,O=C(O)NCCOCCOc1cccc(C(=O)O)c1,269.25,1.05,105.09,3,8 +16,1,CCCCCCC(OCCC(=O)O)C(=O)O,232.28,1.9,83.83,2,10 +17,1,CC(C)CCCCC(C(=O)O)C(=O)C(=O)O,230.26,1.56,91.67,2,8 +18,1,CNC(C)(CCCC(N)C(O)C(=O)O)CC(=O)O,262.31,-0.62,132.88,5,9 +19,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +20,0,COCC(NC(=O)O)(C(=O)O)c1ccccc1,239.23,0.88,95.86,3,5 +21,1,CCOC(C)=C(CCCCC(=O)O)CC(=O)O,244.29,2.42,83.83,2,9 +22,0,C.C.CCC.O=CO.O=CO,168.23,2.09,74.6,2,0 +23,1,NC(=O)CCCCN(CCC(=O)O)CC(=O)O,246.26,-0.5,120.93,3,10 +24,0,C.CC.O=C(O)NCCOCCOC(=O)O,239.27,1.63,105.09,3,6 +25,0,,0.0,0.0,0.0,0,0 +26,1,CCCN(CC(=O)O)CC(=O)NC(CC)C(=O)O,260.29,-0.24,106.94,3,9 +27,1,CCC(C(=O)O)C(C)C(Cn1ccnn1)C(=O)O,255.27,0.73,105.31,2,7 +28,1,COCCCCC(COC)=C(CCCC(=O)O)C(=O)O,288.34,2.09,93.06,2,12 +29,1,CCCCCCC(C(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +30,0,CC(=O)O.CC(=O)O.O=CCO,180.16,-0.64,111.9,3,1 +31,0,C.CCn1ccnn1.O=CO.O=CO,205.21,0.34,105.31,2,1 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,0,CC(=O)N(C(=O)O)C(C)NC(=O)O,190.16,0.13,106.94,3,2 +34,1,CCCCCC(C(=O)O)=C(C(=O)O)C1CCN(C)CC1,283.37,2.37,77.84,2,7 +35,1,CC(=O)CCC(C(=O)O)C(C)(C)C(=O)O,216.23,1.17,91.67,2,6 +36,1,CCC(C)OCC(CC(=O)O)=C(C)CCCCC(=O)O,286.37,3.24,83.83,2,11 +37,1,CC(CCC(C)C)=C(CC(=O)O)C(=O)O,214.26,2.3,74.6,2,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,1,CCc1ccc(-n2cc(COCCOC(C(=O)O)C(=O)O)nn2)cc1,349.34,0.9,123.77,2,10 +40,1,O=C(O)CCCCCCNC1(CC(=O)O)CCCCCC1,299.41,3.18,86.63,3,10 +41,1,CCOCCOCC(CCC(=O)O)C(=O)O,234.25,0.61,93.06,2,10 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,O=CCCCCCCCCCCCCC(=CC(=O)O)NCCC(=O)O,355.48,3.9,103.7,3,18 +44,0,CC1CC1N(C)C.O=CO.O=CO,191.23,0.36,77.84,2,1 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,NC(=O)CCCCCCC(=CC(=O)O)CCCC(=O)O,285.34,2.08,117.69,3,12 +47,1,O=C(O)CCCCN(CCNCCO)CC(=O)O,262.31,-0.79,110.1,4,12 +48,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +49,1,O=C(O)CCOCCCCCCCC1(CC(=O)O)CC1,286.37,3.07,83.83,2,13 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,C.CCOCCOC(COC(=O)O)C(=O)O,238.24,0.82,102.29,2,8 +52,1,CCCC(CC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +53,1,CCC(CC(C)C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +54,1,O=C(O)CCCOCC(=O)O,162.14,-0.05,83.83,2,6 +55,0,CCN.NC(=O)O.O=CO,152.15,-0.71,126.64,4,0 +56,1,CCCC(NCC(C(=O)O)N(C)C(=O)OC(C)C(=O)O)C(C)C,332.4,1.4,116.17,3,10 +57,1,CCCCOCCOC(COCCOCC(=O)O)=C(O)C=CC(=O)O,362.38,1.35,131.75,3,16 +58,1,CCCCCN(CCCC(=O)O)CC(=O)O,231.29,1.43,77.84,2,10 +59,1,CC(CC(=O)O)CC(=O)O,146.14,0.57,74.6,2,4 +60,1,CCCCCC(CC(O)C(=O)O)C(=O)O,218.25,1.1,94.83,3,8 +61,1,CC(CCOC(=O)O)OCCOCCCOCCCC(=O)O,322.35,1.76,111.52,2,15 +62,1,CC(CCCCCC(=O)O)=C(C)C(=O)O,214.26,2.44,74.6,2,7 +63,0,C=O.CC(=O)O.CCCC(=O)O,178.18,0.78,91.67,2,2 +64,1,NCCCN(CCCCCCCC(=O)O)CC(=O)O,274.36,1.15,103.86,3,13 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCCCC(CCC(=O)O)C(CCC(=O)O)NCC,273.37,2.5,86.63,3,12 +67,0,C.C.CC.CC(=O)O.O=CO,168.23,2.09,74.6,2,0 +68,1,CC(CCCC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +69,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +70,1,CCNCC(CNCC)C(C(=O)O)C(=O)O,232.28,-0.39,98.66,4,9 +71,1,NC(CCC(=O)O)C(=O)O,147.13,-0.74,100.62,3,4 +72,1,CCCCCCNC(=O)CC(CC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +73,0,C.O.O=C(O)CCCC(=O)O,166.17,0.14,106.1,2,4 +74,0,CC(=O)O.CC(N)=O.O=C(O)CCCCOCCOCC(=O)O,339.34,-0.06,173.45,4,10 +75,1,O=C(O)CNC(=O)CCCCCC(=O)CC(=O)O,259.26,0.18,120.77,3,10 +76,1,CCCNCCN(CC(=O)O)C(C)C(=O)CC(=O)O,274.32,-0.2,106.94,3,11 +77,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +78,1,O=C(O)CCCCCCCCC(=O)O,202.25,2.28,74.6,2,9 +79,0,COC.O=C(O)CC(=O)O,150.13,-0.19,83.83,2,2 +80,0,NC(=O)CCCCCCCCCC(=O)O.NCC(=O)O.O,308.38,0.27,175.21,4,11 +81,0,CC(=O)C(=O)O.CC(=O)O.CCNC,207.23,-0.02,103.7,3,2 +82,1,O=C(O)CCCC=NCC(=O)O,173.17,0.4,86.96,2,6 +83,0,CCCCCCCCC.O=C(O)O.O=CC(=O)O,264.32,3.25,111.9,3,7 +84,1,CCCCCCC=C(CCCCC(=O)O)C(=O)O,256.34,3.61,74.6,2,11 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,O=C(O)CCC1CCN(CCC(=O)O)CC1,229.28,1.04,77.84,2,6 +87,1,CCCCCC(CCC(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +88,1,CC(CC1CCCC(C(=O)O)CCC1)NCCCC(=O)O,299.41,2.89,86.63,3,8 +89,0,CCCO.O=C(O)CC(=O)O,164.16,-0.07,94.83,3,3 +90,1,CCC(CCCCC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +91,0,NC(CCCCNC(=O)O)c1c(C(=O)O)c2ccc1nn2,292.3,1.2,138.43,4,7 +92,1,CCC(=O)Nc1ccc(C(=O)O)c(C(=O)O)cc1=O,265.22,0.79,120.77,3,4 +93,1,NC(CCCC(=O)O)C(=O)O,161.16,-0.35,100.62,3,5 +94,1,CN(CCC(C=O)CCC(=O)O)CC(=O)O,231.25,0.07,94.91,2,9 +95,1,CCCC(CC(=O)O)CN1CCC(C(=O)O)C1,243.3,1.28,77.84,2,7 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,0,CC(=O)C(=O)O.CC(=O)O.CCCS,224.28,1.08,91.67,3,2 +98,0,C.N.N.O=C(O)CCC(=O)O,168.19,0.9,144.6,4,3 +99,0,C.C.CCCCNC.O=CO.O=CO,211.3,1.68,86.63,3,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_180655_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_180655_final.json new file mode 100644 index 0000000000000000000000000000000000000000..7e9332d38be2467acd05b9fbc45fcd4e44cb946e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_180655_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCNC(=O)CNC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 115.73, + "xlogp": -1.36, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O9", + "mw": 368.38, + "polararea": 136.02, + "xlogp": 0.94, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C1CCCCCC1)C(CCCCCN(C=O)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H33NO5", + "mw": 355.48, + "polararea": 94.91, + "xlogp": 3.4, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 98.15, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "O=C(O)CCCCCC(=O)OCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 1.04, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCCN(CC)CC(N)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O4", + "mw": 260.33, + "polararea": 103.86, + "xlogp": 0.61, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCc1cc(NC(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO5", + "mw": 239.23, + "polararea": 95.86, + "xlogp": 1.66, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "O=C(O)CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 111.9, + "xlogp": -0.36, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCCCC(CNCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 112.65, + "xlogp": 0.27, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N3O4", + "mw": 233.27, + "polararea": 115.89, + "xlogp": 0.36, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCOC1CCCCC1NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 95.86, + "xlogp": 0.85, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19N3O4", + "mw": 257.29, + "polararea": 105.31, + "xlogp": 1.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 105.31, + "xlogp": 0.09, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CC.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "O=C(O)CC(C(=O)O)N1CCC(N2CCCCC2)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O4", + "mw": 284.36, + "polararea": 81.08, + "xlogp": 0.86, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CCCC(C=CCCCCCC(=O)O)C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O5", + "mw": 284.35, + "polararea": 91.67, + "xlogp": 3.04, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "O=C(O)CC(C(=O)O)=C1CCC(O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H14O5", + "mw": 214.22, + "polararea": 94.83, + "xlogp": 0.78, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 137.79, + "xlogp": 0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CCCCCCC1(CCC(CCC(=O)O)C(=O)O)CCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O4", + "mw": 298.42, + "polararea": 74.6, + "xlogp": 4.47, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.COCCC(=O)O.COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O7", + "mw": 240.25, + "polararea": 113.29, + "xlogp": -0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 151.34, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CC1(C(C(=O)O)C(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCNC(=O)CCCCNC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O5", + "mw": 288.34, + "polararea": 115.73, + "xlogp": 0.59, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.69, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 112.65, + "xlogp": -1.09, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.51, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOCCCC(OCCOCCOCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.8, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 19 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCNC(CCCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 95.86, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O7", + "mw": 322.4, + "polararea": 110.13, + "xlogp": 3.35, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "O=C(O)CCN1CNCCCC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O4", + "mw": 216.24, + "polararea": 89.87, + "xlogp": -0.44, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCCC(N)=CCCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 100.62, + "xlogp": 2.76, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.34, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 94.83, + "xlogp": 0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CNC(=O)CC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO9", + "mw": 339.34, + "polararea": 146.77, + "xlogp": -1.43, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCCCCC(=O)NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CC(C(=O)CC(=O)O)C1CN(C)CCN1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O5", + "mw": 272.3, + "polararea": 98.15, + "xlogp": -0.63, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCC(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCCOCCOCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.4, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C=O.CN.O=C(O)CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 146.79, + "xlogp": -2.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)CC(=O)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.38, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.48, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "O=C(O)CCCCNC(=O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.61, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCCCC(C(=O)O)C(CCCCC)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H32O4", + "mw": 300.44, + "polararea": 74.6, + "xlogp": 4.72, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(N)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 100.62, + "xlogp": 0.29, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O4", + "mw": 295.34, + "polararea": 104.45, + "xlogp": 1.51, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCCCC(=O)C(C(=O)O)C(=CCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H20O6", + "mw": 272.3, + "polararea": 111.9, + "xlogp": 1.23, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCSC1CNC(=O)C1C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5S", + "mw": 251.3, + "polararea": 103.7, + "xlogp": 0.28, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC1(C(=O)O)CCNC(C(C)CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O4", + "mw": 244.29, + "polararea": 98.66, + "xlogp": -0.11, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "O=C(O)CC(CCS)NC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5S", + "mw": 221.23, + "polararea": 103.7, + "xlogp": -0.65, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO5", + "mw": 209.24, + "polararea": 106.86, + "xlogp": 0.61, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_180655_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_180655_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..0dab1d2de85873c8d58d02f00a6900697e8b60e3 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_180655_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1,361.39,0.12,131.39,3,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,CCNC(=O)CNC(CC(=O)O)C(=O)O,218.21,-1.36,115.73,4,7 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,0,CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O,368.38,0.94,136.02,3,15 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CC(C1CCCCCC1)C(CCCCCN(C=O)CC(=O)O)C(=O)O,355.48,3.4,94.91,2,12 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1,244.25,0.61,98.15,2,3 +13,0,C.C.CCCC.O=CO.O=CO,182.26,2.48,74.6,2,1 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,,0.0,0.0,0.0,0,0 +16,1,O=C(O)CCCCCC(=O)OCCC(=O)O,232.23,1.04,100.9,2,9 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CCCN(CC)CC(N)C(CCC(=O)O)C(=O)O,260.33,0.61,103.86,3,10 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCc1cc(NC(=O)O)ccc1C(=O)O,239.23,1.66,95.86,3,5 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,O=C(O)CCC(=O)O.O=CO,164.11,-0.36,111.9,3,3 +23,1,NCCCCCC(CNCC(=O)O)CC(=O)O,246.31,0.27,112.65,4,11 +24,0,CC(CCN)N(CCCNC(=O)O)C(=O)O,233.27,0.36,115.89,4,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,CCOC1CCCCC1NC(CC(=O)O)C(=O)O,259.3,0.85,95.86,3,7 +27,0,C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1,257.29,1.21,105.31,2,6 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,CCCCCCC(C(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,0,CCCn1ccnn1.O=CO.O=CO,203.2,0.09,105.31,2,2 +32,0,CC.O=C(O)CCC(=O)O,148.16,0.96,74.6,2,3 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,O=C(O)CC(C(=O)O)N1CCC(N2CCCCC2)CC1,284.36,0.86,81.08,2,5 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,CCCC(C=CCCCCCC(=O)O)C(=O)CC(=O)O,284.35,3.04,91.67,2,12 +37,1,O=C(O)CC(C(=O)O)=C1CCC(O)CC1,214.22,0.78,94.83,3,3 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1,360.36,0.35,137.79,4,2 +40,1,CCCCCCC1(CCC(CCC(=O)O)C(=O)O)CCC1,298.42,4.47,74.6,2,12 +41,0,CC(=O)O.COCCC(=O)O.COCCO,240.25,-0.18,113.29,3,5 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O,356.38,0.7,151.34,5,12 +44,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +45,1,CC1(C(C(=O)O)C(=O)O)CC1,158.15,0.57,74.6,2,3 +46,1,CCNC(=O)CCCCNC(CCCC(=O)O)C(=O)O,288.34,0.59,115.73,4,12 +47,1,CCC(CCCCCCCCC(=O)O)CC(=O)O,258.36,3.69,74.6,2,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CCCC(CC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CC.O=C(O)CO.O=CO,168.19,0.43,94.83,3,1 +55,0,NCCNC(=O)O.O=CO,150.13,-1.09,112.65,4,2 +56,1,CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O,336.38,1.51,111.52,2,14 +57,1,CCOCCCC(OCCOCCOCCOCCC(=O)O)C(=O)O,366.41,0.8,120.75,2,19 +58,1,CCNC(CCCCOCC(=O)O)C(=O)O,233.26,0.32,95.86,3,10 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,0,CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O,322.4,3.35,110.13,2,10 +62,1,O=C(O)CCN1CNCCCC1C(=O)O,216.24,-0.44,89.87,3,4 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,CCCC(N)=CCCC(CCC(=O)O)CCC(=O)O,271.36,2.76,100.62,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O,273.37,2.34,100.62,3,10 +67,0,C.C.CCO.O=CO.O=CO,170.2,0.67,94.83,3,0 +68,1,CCC(C(=O)O)=C(C)C(=O)O,158.15,0.88,74.6,2,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CNC(=O)CC(CCCC(=O)O)CCCC(=O)O,259.3,1.25,103.7,3,10 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,1,NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O,339.34,-1.43,146.77,3,17 +75,1,CCCCCCC(=O)NCC(CC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +76,1,CC(C(=O)CC(=O)O)C1CN(C)CCN1CC(=O)O,272.3,-0.63,98.15,2,6 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,CCC(CCCCC(=O)O)CC(=O)O,202.25,2.13,74.6,2,8 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,1,CCC(CCCOCCOCCC(=O)O)COCC(=O)O,306.36,1.4,102.29,2,15 +81,0,C=O.CN.O=C(O)CNC(=O)C(=O)O,208.17,-2.34,146.79,4,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)CC(=O)NC(=O)C(=O)O,259.26,0.38,120.77,3,7 +84,1,O=CCC(CCCCCCCC(=O)O)CC(=O)O,258.31,2.48,91.67,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,O=C(O)CCCCNC(=O)CCCC(=O)O,231.25,0.61,103.7,3,9 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,1,CCCCCCCC(C(=O)O)C(CCCCC)CC(=O)O,300.44,4.72,74.6,2,14 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(N)CC(CCC(=O)O)C(=O)O,189.21,0.29,100.62,3,6 +91,0,O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O,295.34,1.51,104.45,3,8 +92,1,CCCCCC(=O)C(C(=O)O)C(=CCCO)C(=O)O,272.3,1.23,111.9,3,10 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,CCSC1CNC(=O)C1C.O=CO.O=CO,251.3,0.28,103.7,3,2 +95,1,CNC1(C(=O)O)CCNC(C(C)CC(=O)O)C1,244.29,-0.11,98.66,4,5 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,O=C(O)CC(CCS)NC(=O)C(=O)O,221.23,-0.65,103.7,4,5 +98,0,C.C.N.O=C(O)CCC(=O)O,167.21,1.37,109.6,3,3 +99,0,C.CC(O)C(C)CNC(=O)O.O=CO,209.24,0.61,106.86,4,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_182909_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_182909_final.json new file mode 100644 index 0000000000000000000000000000000000000000..b15e6b1b3a3f940e10d045f4c3a0a96177c221ba --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_182909_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(NC(CC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14N2O5", + "mw": 218.21, + "polararea": 129.72, + "xlogp": -1.23, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O9", + "mw": 368.38, + "polararea": 136.02, + "xlogp": 0.94, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(C1CCCCNC(=O)C1)C(CCCCCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C18H32N2O5", + "mw": 356.46, + "polararea": 115.73, + "xlogp": 1.86, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 98.15, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(OCCNC(C)(C)CC(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 116.09, + "xlogp": -0.32, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCc1cc(NC(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO5", + "mw": 239.23, + "polararea": 95.86, + "xlogp": 1.66, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O5", + "mw": 244.29, + "polararea": 83.83, + "xlogp": 2.42, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "O=C(O)CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 111.9, + "xlogp": -0.36, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O5", + "mw": 248.28, + "polararea": 132.88, + "xlogp": -1.15, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N3O4", + "mw": 233.27, + "polararea": 115.89, + "xlogp": 0.36, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19N3O4", + "mw": 257.29, + "polararea": 105.31, + "xlogp": 1.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(CC)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 105.31, + "xlogp": 0.09, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CNCCCCOC(CCOCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 105.09, + "xlogp": 0.73, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(CCC(O)O)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 115.06, + "xlogp": -0.05, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 137.79, + "xlogp": 0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H28O4", + "mw": 296.41, + "polararea": 74.6, + "xlogp": 4.08, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.COCCC(=O)O.COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O7", + "mw": 240.25, + "polararea": 113.29, + "xlogp": -0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 151.34, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCCCCCCNC(CCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 95.86, + "xlogp": 1.88, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "COC(CCCCOCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.53, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 112.65, + "xlogp": -1.09, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.51, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.79, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CC(N)=C(OCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 109.85, + "xlogp": 0.92, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O7", + "mw": 322.4, + "polararea": 110.13, + "xlogp": 3.35, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 119.08, + "xlogp": 0.59, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 100.62, + "xlogp": 2.34, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 94.83, + "xlogp": 0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CNC(=O)CC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO9", + "mw": 339.34, + "polararea": 146.77, + "xlogp": -1.43, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCCCCC(=O)NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "NCCCC(CCCCCC(=O)O)C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 117.69, + "xlogp": 1.42, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCCOCCOCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.4, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C=O.CN.O=C(O)CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 146.79, + "xlogp": -2.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO6", + "mw": 259.26, + "polararea": 120.77, + "xlogp": 0.18, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=CCC(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H22O5", + "mw": 258.31, + "polararea": 91.67, + "xlogp": 2.48, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(=O)C(C(C)CC(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 111.9, + "xlogp": 0.14, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCOC(CC(=O)O)C(CCCCCNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 95.86, + "xlogp": 2.13, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CC(=O)CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O4", + "mw": 295.34, + "polararea": 104.45, + "xlogp": 1.51, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO6", + "mw": 271.27, + "polararea": 127.42, + "xlogp": 0.61, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCSC1CNC(=O)C1C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5S", + "mw": 251.3, + "polararea": 103.7, + "xlogp": 0.28, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "C=C(C(=O)O)N(CS)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4S", + "mw": 219.26, + "polararea": 77.84, + "xlogp": 0.64, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO5", + "mw": 209.24, + "polararea": 106.86, + "xlogp": 0.61, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_182909_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_182909_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..b1606580f1d50065fdc3e945c0108b00f329abc8 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_182909_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1,361.39,0.12,131.39,3,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,CCC(NC(CC(=O)O)C(=O)O)C(N)=O,218.21,-1.23,129.72,4,7 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,0,CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O,368.38,0.94,136.02,3,15 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CC(C1CCCCNC(=O)C1)C(CCCCCNCC(=O)O)C(=O)O,356.46,1.86,115.73,4,11 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1,244.25,0.61,98.15,2,3 +13,0,C.C.CCCC.O=CO.O=CO,182.26,2.48,74.6,2,1 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CC(OCCNC(C)(C)CC(=O)O)C(O)C(=O)O,263.29,-0.32,116.09,4,9 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCc1cc(NC(=O)O)ccc1C(=O)O,239.23,1.66,95.86,3,5 +21,1,CC(=COCCCC(=O)O)CCCCC(=O)O,244.29,2.42,83.83,2,10 +22,0,O=C(O)CCC(=O)O.O=CO,164.11,-0.36,111.9,3,3 +23,1,NCCCC(O)C(CCNCC(=O)O)C(=O)O,248.28,-1.15,132.88,5,10 +24,0,CC(CCN)N(CCCNC(=O)O)C(=O)O,233.27,0.36,115.89,4,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1,257.29,1.21,105.31,2,6 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,CCN(CC)CC(C(=O)O)C(=O)O,189.21,0.11,77.84,2,6 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,0,CCCn1ccnn1.O=CO.O=CO,203.2,0.09,105.31,2,2 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,CNCCCCOC(CCOCC(=O)O)CCC(=O)O,291.34,0.73,105.09,3,14 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(CCC(O)O)=C(CC(=O)O)C(=O)O,218.2,-0.05,115.06,4,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1,360.36,0.35,137.79,4,2 +40,1,O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O,296.41,4.08,74.6,2,7 +41,0,CC(=O)O.COCCC(=O)O.COCCO,240.25,-0.18,113.29,3,5 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O,356.38,0.7,151.34,5,12 +44,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CCCCCCCNC(CCCOCC(=O)O)C(=O)O,289.37,1.88,95.86,3,14 +47,1,COC(CCCCOCCCC(=O)O)CC(=O)O,262.3,1.53,93.06,2,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CC.O=C(O)CO.O=CO,168.19,0.43,94.83,3,1 +55,0,NCCNC(=O)O.O=CO,150.13,-1.09,112.65,4,2 +56,1,CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O,336.38,1.51,111.52,2,14 +57,1,CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O,366.41,0.79,120.75,2,17 +58,1,CC(N)=C(OCCCCCC(=O)O)C(=O)O,231.25,0.92,109.85,3,8 +59,1,NC(CC(=O)O)CC(=O)O,147.13,-0.74,100.62,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,0,CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O,322.4,3.35,110.13,2,10 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)OCC(=O)O,275.3,0.59,119.08,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O,273.37,2.34,100.62,3,10 +67,0,C.C.CCO.O=CO.O=CO,170.2,0.67,94.83,3,0 +68,1,CCC(C(=O)O)C(C)C(=O)O,160.17,0.82,74.6,2,4 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CNC(=O)CC(CCCC(=O)O)CCCC(=O)O,259.3,1.25,103.7,3,10 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,1,NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O,339.34,-1.43,146.77,3,17 +75,1,CCCCCCC(=O)NCC(CC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +76,1,NCCCC(CCCCCC(=O)O)C(=O)CC(=O)O,273.33,1.42,117.69,3,12 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,CCC(CC(=O)O)C(C)CCC(=O)O,202.25,1.99,74.6,2,7 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,1,CCC(CCCOCCOCCC(=O)O)COCC(=O)O,306.36,1.4,102.29,2,15 +81,0,C=O.CN.O=C(O)CNC(=O)C(=O)O,208.17,-2.34,146.79,4,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O,259.26,0.18,120.77,3,9 +84,1,O=CCC(CCCCCCCC(=O)O)CC(=O)O,258.31,2.48,91.67,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(=O)C(C(C)CC(=O)O)C(O)C(=O)O,232.23,0.14,111.9,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,1,CCCCOC(CC(=O)O)C(CCCCCNC)C(=O)O,303.4,2.13,95.86,3,14 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,CC(=O)CC(CCC(=O)O)C(=O)O,188.18,0.53,91.67,2,6 +91,0,O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O,295.34,1.51,104.45,3,8 +92,1,CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O,271.27,0.61,127.42,4,7 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,CCSC1CNC(=O)C1C.O=CO.O=CO,251.3,0.28,103.7,3,2 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,C=C(C(=O)O)N(CS)C(C)CC(=O)O,219.26,0.64,77.84,3,6 +98,0,C.C.N.O=C(O)CCC(=O)O,167.21,1.37,109.6,3,3 +99,0,C.CC(O)C(C)CNC(=O)O.O=CO,209.24,0.61,106.86,4,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_183614_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_183614_final.json new file mode 100644 index 0000000000000000000000000000000000000000..5613e52548f43ffd4913dbb88cb2d75dc97a51e5 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_183614_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H27NO8", + "mw": 361.39, + "polararea": 131.39, + "xlogp": 0.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CC(C)OCCNN=CC=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 108.22, + "xlogp": 0.08, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCC(OC(CC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "C.CC.CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.2, + "polararea": 86.63, + "xlogp": 1.25, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28N2O9", + "mw": 368.38, + "polararea": 136.02, + "xlogp": 0.94, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O4", + "mw": 192.25, + "polararea": 74.6, + "xlogp": 2.38, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CCCCNC(=O)CCCCCC(C(=O)O)C(O)OCNCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30N2O7", + "mw": 362.42, + "polararea": 145.19, + "xlogp": 0.52, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 6, + "rotbonds": 16 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16N2O5", + "mw": 244.25, + "polararea": 98.15, + "xlogp": 0.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.C.CCCC.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H22O4", + "mw": 182.26, + "polararea": 74.6, + "xlogp": 2.48, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CCC(=O)OC(CC(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CCCCCCC.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22O5", + "mw": 234.29, + "polararea": 91.67, + "xlogp": 2.34, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(OCCNC(C)(C)CC(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 116.09, + "xlogp": -0.32, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "COCCc1cc(NC(=O)O)ccc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H13NO5", + "mw": 239.23, + "polararea": 95.86, + "xlogp": 1.66, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "CC(=COCCCC(=O)O)OCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 1.61, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "O=C(O)CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O6", + "mw": 164.11, + "polararea": 111.9, + "xlogp": -0.36, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "NCCCC(O)C(CCNCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H20N2O5", + "mw": 248.28, + "polararea": 132.88, + "xlogp": -1.15, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "CC(CCN)N(CCCNC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19N3O4", + "mw": 233.27, + "polararea": 115.89, + "xlogp": 0.36, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "COCCOC(C)C(C)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 105.09, + "xlogp": -0.06, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19N3O4", + "mw": 257.29, + "polararea": 105.31, + "xlogp": 1.21, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCCOCCOCCOC(COCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": 0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCN(CC)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.11, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "CC(=O)C(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "CCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13N3O4", + "mw": 203.2, + "polararea": 105.31, + "xlogp": 0.09, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CC(CC(=O)O)C(CC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.39, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCC(CC(CCC(O)CCC(=O)O)CC(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O6", + "mw": 290.36, + "polararea": 104.06, + "xlogp": 1.9, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(NNCC(=O)O)OCCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O6", + "mw": 222.2, + "polararea": 117.12, + "xlogp": -0.78, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 8 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 115.06, + "xlogp": 1.41, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CC(OCCCO)=C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 104.06, + "xlogp": 0.22, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24N2O8", + "mw": 360.36, + "polararea": 137.79, + "xlogp": 0.35, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 2 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "O=C(O)CCC(CCC12CCCOCCC1CO2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H24O6", + "mw": 300.35, + "polararea": 93.06, + "xlogp": 1.92, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC(=O)O.COCCC(=O)O.COCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H20O7", + "mw": 240.25, + "polararea": 113.29, + "xlogp": -0.18, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H24N2O7", + "mw": 356.38, + "polararea": 151.34, + "xlogp": 0.7, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 12 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CCCCOCCNC(CCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 105.09, + "xlogp": 0.73, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "COC(COCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.53, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 48, + "valid": 0, + "smiles": "C.NCC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO4", + "mw": 149.15, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO7", + "mw": 291.3, + "polararea": 113.37, + "xlogp": -0.18, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 0, + "smiles": "O=C(O)NCCOCCOCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O6", + "mw": 236.22, + "polararea": 117.12, + "xlogp": -0.45, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.C.C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.CC.O=C(O)CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "NCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H10N2O4", + "mw": 150.13, + "polararea": 112.65, + "xlogp": -1.09, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.51, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H30O9", + "mw": 366.41, + "polararea": 120.75, + "xlogp": 0.79, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CC(N)=C(OCCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 109.85, + "xlogp": 0.92, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "O=C(O)CC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.7, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CC(OC(CCC(=O)O)C(=O)O)C(N)=O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO6", + "mw": 219.19, + "polararea": 126.92, + "xlogp": -0.81, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H30O7", + "mw": 322.4, + "polararea": 110.13, + "xlogp": 3.35, + "heavycnt": 22, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CNCCCC(NCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H18N2O4", + "mw": 218.25, + "polararea": 98.66, + "xlogp": -0.5, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C(O)CCCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.29, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "COCC(N)=CCCC(CCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO6", + "mw": 275.3, + "polararea": 119.08, + "xlogp": 0.59, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 1, + "smiles": "CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 100.62, + "xlogp": 2.1, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H18O5", + "mw": 170.2, + "polararea": 94.83, + "xlogp": 0.67, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "COC(C(=O)O)=C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O6", + "mw": 162.1, + "polararea": 104.06, + "xlogp": -0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "NCC(=O)CCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16N2O5", + "mw": 232.24, + "polararea": 129.72, + "xlogp": -1.33, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "O=C(O)CCC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.7, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CNC(=O)CC(CCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "O=C(O)CCC(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.31, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO9", + "mw": 339.34, + "polararea": 146.77, + "xlogp": -1.43, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 8, + "rotbonds": 17 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "CCCCCCC(=O)NCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.25, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "COCCOC(C(=O)O)C(C)C(C)C(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O7", + "mw": 276.28, + "polararea": 110.13, + "xlogp": 0.42, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 79, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CCC(CCCOCCOCCC(=O)O)COCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O7", + "mw": 306.36, + "polararea": 102.29, + "xlogp": 1.4, + "heavycnt": 21, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 15 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "C=O.CN.O=C(O)CNC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12N2O6", + "mw": 208.17, + "polararea": 146.79, + "xlogp": -2.34, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 2 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NCCC=NNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9N3O4", + "mw": 175.14, + "polararea": 111.02, + "xlogp": -0.1, + "heavycnt": 12, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCC(CCCC(=O)O)NC(=O)CC(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 123.93, + "xlogp": -0.03, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "O=COC(CCCCCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 100.9, + "xlogp": 1.82, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCC(=O)C(C(C)CC(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 111.9, + "xlogp": 0.14, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CNCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.55, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCOCOC(CC(=O)O)C(CCCCCNC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO6", + "mw": 305.37, + "polararea": 105.09, + "xlogp": 1.32, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "CCOC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "O=C(O)CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O6", + "mw": 190.15, + "polararea": 111.9, + "xlogp": 0.03, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H21N3O4", + "mw": 295.34, + "polararea": 104.45, + "xlogp": 1.51, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H17NO6", + "mw": 271.27, + "polararea": 127.42, + "xlogp": 0.61, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 100.62, + "xlogp": -1.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 94, + "valid": 0, + "smiles": "CCSC1CNC(=O)C1C.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5S", + "mw": 251.3, + "polararea": 103.7, + "xlogp": 0.28, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CNC(C)(CCNCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H22N2O4", + "mw": 246.31, + "polararea": 98.66, + "xlogp": 0.14, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "C=C(C(=O)O)N(CS)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4S", + "mw": 219.26, + "polararea": 77.84, + "xlogp": 0.64, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.C.N.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H17NO4", + "mw": 167.21, + "polararea": 109.6, + "xlogp": 1.37, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "C.CC(O)C(C)CNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO5", + "mw": 209.24, + "polararea": 106.86, + "xlogp": 0.61, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 3 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_183614_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_183614_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..b2355c4bd258db25e19459661004c95948f442b2 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_183614_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1,361.39,0.12,131.39,3,7 +2,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +3,1,CC(C)OCCNN=CC=C(C(=O)O)C(=O)O,244.25,0.08,108.22,3,8 +4,1,CCC(OC(CC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O,294.3,-0.0,111.52,2,13 +7,0,C.CC.CNC(=O)O.O=CO,167.2,1.25,86.63,3,0 +8,0,CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O,368.38,0.94,136.02,3,15 +9,0,C.CC(=O)O.CCCCCC(=O)O,192.25,2.38,74.6,2,4 +10,1,CCCCNC(=O)CCCCCC(C(=O)O)C(O)OCNCC(=O)O,362.42,0.52,145.19,5,16 +11,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +12,0,CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1,244.25,0.61,98.15,2,3 +13,0,C.C.CCCC.O=CO.O=CO,182.26,2.48,74.6,2,1 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,0,,0.0,0.0,0.0,0,0 +16,1,CCC(=O)OC(CC(=O)O)C(C)CC(=O)O,232.23,0.89,100.9,2,7 +17,0,CCCCCCC.O=CCC(=O)O.O=CO,234.29,2.34,91.67,2,6 +18,1,CC(OCCNC(C)(C)CC(=O)O)C(O)C(=O)O,263.29,-0.32,116.09,4,9 +19,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +20,0,COCCc1cc(NC(=O)O)ccc1C(=O)O,239.23,1.66,95.86,3,5 +21,1,CC(=COCCCC(=O)O)OCCCC(=O)O,246.26,1.61,93.06,2,10 +22,0,O=C(O)CCC(=O)O.O=CO,164.11,-0.36,111.9,3,3 +23,1,NCCCC(O)C(CCNCC(=O)O)C(=O)O,248.28,-1.15,132.88,5,10 +24,0,CC(CCN)N(CCCNC(=O)O)C(=O)O,233.27,0.36,115.89,4,7 +25,0,,0.0,0.0,0.0,0,0 +26,1,COCCOC(C)C(C)NC(CC(=O)O)C(=O)O,263.29,-0.06,105.09,3,10 +27,0,C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1,257.29,1.21,105.31,2,6 +28,1,CCCOCCOCCOC(COCC(=O)O)C(=O)O,294.3,0.0,111.52,2,14 +29,1,CCN(CC)CC(C(=O)O)C(=O)O,189.21,0.11,77.84,2,6 +30,1,CC(=O)C(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,5 +31,0,CCCn1ccnn1.O=CO.O=CO,203.2,0.09,105.31,2,2 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CC(CC(=O)O)C(CC=O)C(=O)O,188.18,0.39,91.67,2,6 +34,1,CCC(CC(CCC(O)CCC(=O)O)CC(=O)O)OC,290.36,1.9,104.06,3,12 +35,1,CC(NNCC(=O)O)OCCOC(=O)O,222.2,-0.78,117.12,4,8 +36,1,O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O,288.34,1.41,115.06,4,12 +37,1,CC(OCCCO)=C(CC(=O)O)C(=O)O,218.2,0.22,104.06,3,7 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1,360.36,0.35,137.79,4,2 +40,1,O=C(O)CCC(CCC12CCCOCCC1CO2)C(=O)O,300.35,1.92,93.06,2,7 +41,0,CC(=O)O.COCCC(=O)O.COCCO,240.25,-0.18,113.29,3,5 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,1,CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O,356.38,0.7,151.34,5,12 +44,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CCCCOCCNC(CCOCCC(=O)O)C(=O)O,291.34,0.73,105.09,3,14 +47,1,COC(COCCCCCCC(=O)O)CC(=O)O,262.3,1.53,93.06,2,12 +48,0,C.NCC(C(=O)O)C(=O)O,149.15,-0.63,100.62,3,3 +49,1,COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O,291.3,-0.18,113.37,2,12 +50,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +51,0,O=C(O)NCCOCCOCCNC(=O)O,236.22,-0.45,117.12,4,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,0,C.C.C.O=C(O)CCCC(=O)O,180.24,2.23,74.6,2,4 +54,0,C.CC.O=C(O)CO.O=CO,168.19,0.43,94.83,3,1 +55,0,NCCNC(=O)O.O=CO,150.13,-1.09,112.65,4,2 +56,1,CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O,336.38,1.51,111.52,2,14 +57,1,CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O,366.41,0.79,120.75,2,17 +58,1,CC(N)=C(OCCCCCC(=O)O)C(=O)O,231.25,0.92,109.85,3,8 +59,1,O=C(O)CC(O)CC(=O)O,148.11,-0.7,94.83,3,4 +60,1,CC(OC(CCC(=O)O)C(=O)O)C(N)=O,219.19,-0.81,126.92,3,7 +61,0,CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O,322.4,3.35,110.13,2,10 +62,1,CNCCCC(NCCC(=O)O)C(=O)O,218.25,-0.5,98.66,4,9 +63,1,O=C(O)CCCC(=O)CC(=O)O,174.15,0.29,91.67,2,6 +64,1,COCC(N)=CCCC(CCC(=O)O)OCC(=O)O,275.3,0.59,119.08,3,11 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,1,CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1,271.36,2.1,100.62,3,6 +67,0,C.C.CCO.O=CO.O=CO,170.2,0.67,94.83,3,0 +68,1,COC(C(=O)O)=C(O)C(=O)O,162.1,-0.43,104.06,3,3 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,NCC(=O)CCNCCC(C(=O)O)C(=O)O,232.24,-1.33,129.72,4,9 +71,1,O=C(O)CCC(O)C(=O)O,148.11,-0.7,94.83,3,4 +72,1,CNC(=O)CC(CCCC(=O)O)CCCC(=O)O,259.3,1.25,103.7,3,10 +73,1,O=C(O)CCC(O)CC(=O)O,162.14,-0.31,94.83,3,5 +74,1,NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O,339.34,-1.43,146.77,3,17 +75,1,CCCCCCC(=O)NCC(CC(=O)O)C(=O)O,259.3,1.25,103.7,3,10 +76,1,COCCOC(C(=O)O)C(C)C(C)C(=O)CC(=O)O,276.28,0.42,110.13,2,10 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,CCC(CC(=O)O)C(C)CCC(=O)O,202.25,1.99,74.6,2,7 +79,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +80,1,CCC(CCCOCCOCCC(=O)O)COCC(=O)O,306.36,1.4,102.29,2,15 +81,0,C=O.CN.O=C(O)CNC(=O)C(=O)O,208.17,-2.34,146.79,4,2 +82,0,O=C(O)NCCC=NNC(=O)O,175.14,-0.1,111.02,4,4 +83,1,CCC(CCCC(=O)O)NC(=O)CC(O)C(=O)O,261.27,-0.03,123.93,4,9 +84,1,O=COC(CCCCCCCC(=O)O)CC(=O)O,260.29,1.82,100.9,2,12 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCC(=O)C(C(C)CC(=O)O)C(O)C(=O)O,232.23,0.14,111.9,3,7 +87,1,CNCCCC(CCC(=O)O)C(=O)O,203.24,0.55,86.63,3,8 +88,1,CCOCOC(CC(=O)O)C(CCCCCNC)C(=O)O,305.37,1.32,105.09,3,14 +89,0,CCOC.O=C(O)CC(=O)O,164.16,0.2,83.83,2,3 +90,1,O=C(O)CCC(CC(=O)O)C(=O)O,190.15,0.03,111.9,3,6 +91,0,O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O,295.34,1.51,104.45,3,8 +92,1,CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O,271.27,0.61,127.42,4,7 +93,1,NC(CC#CC(=O)O)C(=O)O,157.12,-1.12,100.62,3,2 +94,0,CCSC1CNC(=O)C1C.O=CO.O=CO,251.3,0.28,103.7,3,2 +95,1,CNC(C)(CCNCC(C)CC(=O)O)C(=O)O,246.31,0.14,98.66,4,9 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,C=C(C(=O)O)N(CS)C(C)CC(=O)O,219.26,0.64,77.84,3,6 +98,0,C.C.N.O=C(O)CCC(=O)O,167.21,1.37,109.6,3,3 +99,0,C.CC(O)C(C)CNC(=O)O.O=CO,209.24,0.61,106.86,4,3 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_184843_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_184843_final.json new file mode 100644 index 0000000000000000000000000000000000000000..8bd1f4c9cece77b59766a0244e7121791f089046 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_184843_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "CCCCCCOCCOCCOCCNCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H33NO7", + "mw": 363.45, + "polararea": 114.32, + "xlogp": 1.38, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 19 + } + }, + { + "sample_idx": 2, + "valid": 0, + "smiles": "CCC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCCCCOCC(OC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 1.26, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "NC(=O)C(CCCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.21, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 0, + "smiles": "CC(C)(CCOCCOCC(=O)O)C(=O)O.CN.CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H27NO7", + "mw": 297.35, + "polararea": 139.31, + "xlogp": -0.21, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 7, + "valid": 0, + "smiles": "CCNC(=O)O.CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO5", + "mw": 167.16, + "polararea": 106.86, + "xlogp": -0.42, + "heavycnt": 11, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOCCOCCC(C(=O)O)=C(COCCOCC)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H28O9", + "mw": 364.39, + "polararea": 120.75, + "xlogp": 0.92, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 7, + "rotbonds": 17 + } + }, + { + "sample_idx": 9, + "valid": 0, + "smiles": "C.CC(=O)O.NCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO4", + "mw": 193.24, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "CCCCCC.N=Nc1ccc(OC2COC2C(=O)O)cc1.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H26N2O6", + "mw": 354.4, + "polararea": 129.27, + "xlogp": 3.87, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 0, + "smiles": "C1CC2CC12.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "C.NCCCC(=O)O.O=C(O)C1COCCO1", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H21NO6", + "mw": 251.28, + "polararea": 119.08, + "xlogp": -0.07, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 4 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "C.CC(=O)O.CCCC.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H20O4", + "mw": 180.24, + "polararea": 74.6, + "xlogp": 2.23, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 14, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 15, + "valid": 0, + "smiles": "C.CCCC.COc1ccccc1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O5", + "mw": 274.36, + "polararea": 83.83, + "xlogp": 3.54, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)N(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 94.91, + "xlogp": 0.42, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 0, + "smiles": "CC(=O)O.CCOCCCC(=O)O.NC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H19NO6", + "mw": 237.25, + "polararea": 126.92, + "xlogp": 0.08, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CC(C(=O)O)C(CCCO)CNC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO6", + "mw": 261.27, + "polararea": 123.93, + "xlogp": -0.31, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "C.CCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H13NO4", + "mw": 151.16, + "polararea": 86.63, + "xlogp": 0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 20, + "valid": 0, + "smiles": "CNC=C(COCCN)N=N.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18N4O5", + "mw": 250.25, + "polararea": 158.09, + "xlogp": -0.54, + "heavycnt": 17, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "C.CC.O=C(O)C(O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O5", + "mw": 166.17, + "polararea": 94.83, + "xlogp": 0.18, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "O=C(O)CCCCCC(=O)NCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO5", + "mw": 245.27, + "polararea": 103.7, + "xlogp": 1.0, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 0, + "smiles": "C.CC.O=C(O)CCCCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O6", + "mw": 238.28, + "polararea": 111.9, + "xlogp": 2.08, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 0, + "smiles": "CCCNC(C)=O.CCO.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23NO6", + "mw": 265.31, + "polararea": 123.93, + "xlogp": 0.47, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 28, + "valid": 0, + "smiles": "CCC(CC)C(=O)O.CCCCOCC.O=C(O)CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O6", + "mw": 294.39, + "polararea": 104.06, + "xlogp": 2.39, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "O=CCCCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 91.67, + "xlogp": 0.53, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 30, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)OCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O6", + "mw": 178.14, + "polararea": 100.9, + "xlogp": -0.27, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.Cc1cn(C)nn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15N3O4", + "mw": 205.21, + "polararea": 105.31, + "xlogp": 0.16, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 0 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCNC(O)C(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO6", + "mw": 193.16, + "polararea": 127.09, + "xlogp": -2.19, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "COCCOC(C(=O)O)=C(C(=O)O)N1CCCNCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O6", + "mw": 288.3, + "polararea": 108.33, + "xlogp": -0.67, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 0, + "smiles": "CC(C)C(=O)O.CCC(=O)O.CCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O5", + "mw": 222.28, + "polararea": 94.83, + "xlogp": 1.6, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CCCCCC(C(CCO)C(=O)O)C(O)(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O6", + "mw": 290.36, + "polararea": 115.06, + "xlogp": 1.49, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCN(C(C)=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 94.91, + "xlogp": 0.17, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CCCCNC(=CCCCCCC(=O)O)CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO4", + "mw": 299.41, + "polararea": 86.63, + "xlogp": 3.55, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 14 + } + }, + { + "sample_idx": 41, + "valid": 0, + "smiles": "CC=O.CCC.CCOCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H22O6", + "mw": 238.28, + "polararea": 100.9, + "xlogp": 1.43, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CN(CCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 77.84, + "xlogp": 0.26, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 43, + "valid": 0, + "smiles": "CCCCO.CCN.CCOCCSCC(=O)O.NCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H38N2O6S", + "mw": 386.56, + "polararea": 156.1, + "xlogp": 1.39, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 11 + } + }, + { + "sample_idx": 44, + "valid": 0, + "smiles": "CCCNC(=O)O.CCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H17NO5", + "mw": 195.21, + "polararea": 106.86, + "xlogp": 0.36, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 0, + "smiles": "CC(=O)NCCCCN.CCC(=O)O.NC(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H23N3O6", + "mw": 293.32, + "polararea": 172.81, + "xlogp": -1.1, + "heavycnt": 20, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 47, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCCCCCC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26O5", + "mw": 262.35, + "polararea": 91.67, + "xlogp": 3.12, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "CC(N)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H7NO4", + "mw": 145.11, + "polararea": 100.62, + "xlogp": -0.61, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "O=C(O)CCCOC(CCCC(=O)O)C1CCCCO1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24O6", + "mw": 288.34, + "polararea": 93.06, + "xlogp": 2.06, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "CCO.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "O=C(O)CCCCC(C(=O)O)C1CCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O4", + "mw": 228.29, + "polararea": 74.6, + "xlogp": 2.52, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 52, + "valid": 0, + "smiles": "CC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14O4", + "mw": 162.18, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 53, + "valid": 0, + "smiles": "C.CC(=O)O.CCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H18O4", + "mw": 178.23, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.C=CC(=O)O.O=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 91.67, + "xlogp": 0.16, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 55, + "valid": 0, + "smiles": "O=C(O)NCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 98.66, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 56, + "valid": 0, + "smiles": "C.O=C(O)C1COCCOCCO1.O=C(O)CCOCCCO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H28O9", + "mw": 340.37, + "polararea": 131.75, + "xlogp": -0.0, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 7 + } + }, + { + "sample_idx": 57, + "valid": 0, + "smiles": "O=C(O)NCCOCCn1nnc2c1C#CCOCCOC2.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H20N4O7", + "mw": 356.34, + "polararea": 145.03, + "xlogp": -0.84, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 6 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "C=C(CC(C)CCC(=O)O)NCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H19NO4", + "mw": 229.28, + "polararea": 86.63, + "xlogp": 1.46, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "N.O=CCC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H9NO5", + "mw": 151.12, + "polararea": 126.67, + "xlogp": -0.48, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "NC(=O)CC(CCCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.21, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 0, + "smiles": "CCC(=O)O.CCCNCCC(=O)O.N", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H22N2O4", + "mw": 222.28, + "polararea": 121.63, + "xlogp": 1.1, + "heavycnt": 15, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CC(=O)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 64, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCCCCC1CC1.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H30O5", + "mw": 278.39, + "polararea": 106.1, + "xlogp": 3.11, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 65, + "valid": 0, + "smiles": "CC.CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CC(=O)O.CCCCC(=O)NCC.NCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H26N2O5", + "mw": 278.35, + "polararea": 129.72, + "xlogp": 0.82, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.C.CO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 94.83, + "xlogp": 0.92, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 0, + "smiles": "CC.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "O=C(O)CCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.72, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCN(CCO)CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO5", + "mw": 233.26, + "polararea": 98.07, + "xlogp": -0.13, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 71, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCOCCNC(CO)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO6", + "mw": 263.29, + "polararea": 116.09, + "xlogp": -0.46, + "heavycnt": 18, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "C.CC(=O)O.NCC(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H15NO5", + "mw": 169.18, + "polararea": 132.12, + "xlogp": -1.07, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 74, + "valid": 0, + "smiles": "C.C1COCCOCCO1.O=C(O)NCCOCCO.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H29NO9", + "mw": 343.37, + "polararea": 143.78, + "xlogp": -0.35, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 5 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "Nc1cc(CCCCC(=O)O)ccc1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H17NO4", + "mw": 251.28, + "polararea": 100.62, + "xlogp": 1.69, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "O=CCNC(=O)CCCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H19NO6", + "mw": 273.28, + "polararea": 120.77, + "xlogp": 0.43, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCC(CO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.CC(=O)O.CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14O4", + "mw": 150.17, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CC(=O)NCCCCCNCCCC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H24N2O5", + "mw": 300.36, + "polararea": 115.73, + "xlogp": 0.76, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 81, + "valid": 0, + "smiles": "CC(=O)O.CN.NC(=O)C=O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H14N2O6", + "mw": 210.19, + "polararea": 160.78, + "xlogp": -1.96, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 1 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "CC(=O)O.CC(=O)O.NCC=O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H13NO5", + "mw": 179.17, + "polararea": 117.69, + "xlogp": -0.67, + "heavycnt": 12, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 83, + "valid": 0, + "smiles": "CCCCCCCCCO.O=CC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24O6", + "mw": 264.32, + "polararea": 111.9, + "xlogp": 1.7, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 0, + "smiles": "CC(=O)O.CC(C)OC(=O)CCOCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O7", + "mw": 264.27, + "polararea": 110.13, + "xlogp": 0.91, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CCCCCC(CCC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 86.63, + "xlogp": 1.47, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 10 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCCC(CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 2.13, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 8 + } + }, + { + "sample_idx": 88, + "valid": 0, + "smiles": "CC.O=C(O)NCCCCCCNCC1CCC1.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H32N2O4", + "mw": 304.43, + "polararea": 98.66, + "xlogp": 2.93, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 89, + "valid": 0, + "smiles": "C.CCC.O=C(O)CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H16O4", + "mw": 164.2, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 90, + "valid": 0, + "smiles": "CC(=O)O.CCC(=O)O.CCCN", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H19NO4", + "mw": 193.24, + "polararea": 100.62, + "xlogp": 0.93, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 2 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCNCC.NC(=O)CCCCCC(=O)O.NC(=O)O", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H29N3O5", + "mw": 307.39, + "polararea": 155.74, + "xlogp": 1.14, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCC(CCCN(C)CCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO4", + "mw": 273.37, + "polararea": 77.84, + "xlogp": 2.45, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "C.CC#CC(=O)O.CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "C=NC=CC=CSCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13NO4S", + "mw": 243.28, + "polararea": 86.96, + "xlogp": 1.62, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CC(CNCCC(=O)O)CN1CC(C(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20N2O4", + "mw": 244.29, + "polararea": 89.87, + "xlogp": -0.3, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "C=C(C=CC(=CC(=O)O)OC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H10O5", + "mw": 198.17, + "polararea": 83.83, + "xlogp": 0.8, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 0, + "smiles": "C.CN.O=C(O)CCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H15NO4", + "mw": 165.19, + "polararea": 100.62, + "xlogp": 0.15, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CC.CNOCCNC(=O)O.O=CO", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H18N2O5", + "mw": 210.23, + "polararea": 107.89, + "xlogp": 0.13, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_184843_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_184843_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..b4aa33bf940898a9b04de19d4180efbe7335ec06 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_184843_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,CCCCCCOCCOCCOCCNCCC(C(=O)O)C(=O)O,363.45,1.38,114.32,3,19 +2,0,CCC(=O)O.CCC(=O)O,148.16,0.96,74.6,2,2 +3,1,CCCCCOCC(OC)=C(C(=O)O)C(=O)O,246.26,1.26,93.06,2,9 +4,1,NC(=O)C(CCCCC(=O)O)CC(=O)O,217.22,0.21,117.69,3,8 +5,0,,0.0,0.0,0.0,0,0 +6,0,CC(C)(CCOCCOCC(=O)O)C(=O)O.CN.CO,297.35,-0.21,139.31,4,9 +7,0,CCNC(=O)O.CO.O=CO,167.16,-0.42,106.86,4,1 +8,1,CCOCCOCCC(C(=O)O)=C(COCCOCC)OCC(=O)O,364.39,0.92,120.75,2,17 +9,0,C.CC(=O)O.NCCCCC(=O)O,193.24,0.93,100.62,3,4 +10,0,CCCCCC.N=Nc1ccc(OC2COC2C(=O)O)cc1.O=CO,354.4,3.87,129.27,3,7 +11,0,C1CC2CC12.O=CO.O=CO,160.17,0.82,74.6,2,0 +12,0,C.NCCCC(=O)O.O=C(O)C1COCCO1,251.28,-0.07,119.08,3,4 +13,0,C.CC(=O)O.CCCC.O=CO,180.24,2.23,74.6,2,1 +14,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +15,0,C.CCCC.COc1ccccc1.O=CO.O=CO,274.36,3.54,83.83,2,2 +16,1,CC(CCC(=O)O)C(=O)N(C)CCC(=O)O,231.25,0.42,94.91,2,7 +17,0,CC(=O)O.CCOCCCC(=O)O.NC=O,237.25,0.08,126.92,3,5 +18,1,CC(C(=O)O)C(CCCO)CNC(=O)CC(=O)O,261.27,-0.31,123.93,4,9 +19,0,C.CCNC(=O)O.O=CO,151.16,0.61,86.63,3,1 +20,0,CNC=C(COCCN)N=N.O=CO.O=CO,250.25,-0.54,158.09,5,6 +21,0,,0.0,0.0,0.0,0,0 +22,0,C.CC.O=C(O)C(O)C(=O)O,166.17,0.18,94.83,3,2 +23,1,O=C(O)CCCCCC(=O)NCCCC(=O)O,245.27,1.0,103.7,3,10 +24,0,C.CC.O=C(O)CCCCC(=O)O.O=CO,238.28,2.08,111.9,3,5 +25,0,,0.0,0.0,0.0,0,0 +26,0,CCCNC(C)=O.CCO.O=C(O)CCC(=O)O,265.31,0.47,123.93,4,5 +27,0,,0.0,0.0,0.0,0,0 +28,0,CCC(CC)C(=O)O.CCCCOCC.O=C(O)CO,294.39,2.39,104.06,3,8 +29,1,O=CCCCCC(C(=O)O)C(=O)O,188.18,0.53,91.67,2,7 +30,0,CC(=O)O.CC(=O)OCC(=O)O,178.14,-0.27,100.9,2,2 +31,0,C.Cc1cn(C)nn1.O=CO.O=CO,205.21,0.16,105.31,2,0 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CCNC(O)C(O)(C(=O)O)C(=O)O,193.16,-2.19,127.09,5,5 +34,1,COCCOC(C(=O)O)=C(C(=O)O)N1CCCNCC1,288.3,-0.67,108.33,3,7 +35,0,CC(C)C(=O)O.CCC(=O)O.CCCO,222.28,1.6,94.83,3,3 +36,1,CCCCCC(C(CCO)C(=O)O)C(O)(CC)C(=O)O,290.36,1.49,115.06,4,11 +37,1,CCCN(C(C)=O)C(CC(=O)O)C(=O)O,217.22,0.17,94.91,2,6 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,0,,0.0,0.0,0.0,0,0 +40,1,CCCCNC(=CCCCCCC(=O)O)CCCC(=O)O,299.41,3.55,86.63,3,14 +41,0,CC=O.CCC.CCOCC(=O)O.O=CO,238.28,1.43,100.9,2,3 +42,1,CN(CCCC(=O)O)CCC(=O)O,189.21,0.26,77.84,2,7 +43,0,CCCCO.CCN.CCOCCSCC(=O)O.NCCCC(=O)O,386.56,1.39,156.1,5,11 +44,0,CCCNC(=O)O.CCO.O=CO,195.21,0.36,106.86,4,2 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,0,CC(=O)NCCCCN.CCC(=O)O.NC(=O)C(=O)O,293.32,-1.1,172.81,5,5 +47,0,CC(=O)O.CCC(=O)O.CCCCCCCC=O,262.35,3.12,91.67,2,7 +48,1,CC(N)=C(C(=O)O)C(=O)O,145.11,-0.61,100.62,3,2 +49,1,O=C(O)CCCOC(CCCC(=O)O)C1CCCCO1,288.34,2.06,93.06,2,10 +50,0,CCO.O=C(O)CC(=O)O,150.13,-0.46,94.83,3,2 +51,1,O=C(O)CCCCC(C(=O)O)C1CCCC1,228.29,2.52,74.6,2,7 +52,0,CC(=O)O.CCCCC(=O)O,162.18,1.35,74.6,2,3 +53,0,C.CC(=O)O.CCCCC(=O)O,178.23,1.99,74.6,2,3 +54,0,C.C=CC(=O)O.O=CC(=O)O,162.14,0.16,91.67,2,2 +55,0,O=C(O)NCCNC(=O)O,148.12,-0.48,98.66,4,3 +56,0,C.O=C(O)C1COCCOCCO1.O=C(O)CCOCCCO,340.37,-0.0,131.75,3,7 +57,0,O=C(O)NCCOCCn1nnc2c1C#CCOCCOC2.O=CO,356.34,-0.84,145.03,3,6 +58,1,C=C(CC(C)CCC(=O)O)NCCC(=O)O,229.28,1.46,86.63,3,9 +59,0,N.O=CCC(=O)O.O=CO,151.12,-0.48,126.67,3,2 +60,1,NC(=O)CC(CCCC(=O)O)CC(=O)O,217.22,0.21,117.69,3,8 +61,0,,0.0,0.0,0.0,0,0 +62,0,CCC(=O)O.CCCNCCC(=O)O.N,222.28,1.1,121.63,4,6 +63,1,CC(=O)C(CCC(=O)O)C(=O)O,174.15,0.14,91.67,2,5 +64,0,CC(=O)O.CCC(=O)O.CCCCCCC1CC1.O,278.39,3.11,106.1,2,6 +65,0,CC.CC(=O)O.CC(=O)O,150.17,1.21,74.6,2,0 +66,0,CC(=O)O.CCCCC(=O)NCC.NCCC(=O)O,278.35,0.82,129.72,4,6 +67,0,C.C.C.CO.O=CO.O=CO,172.22,0.92,94.83,3,0 +68,0,CC.CC(=O)O.CCC(=O)O,164.2,1.6,74.6,2,1 +69,1,O=C(O)CCCCC(=O)O,146.14,0.72,74.6,2,5 +70,1,CCN(CCO)CCCC(C(=O)O)C(=O)O,233.26,-0.13,98.07,3,9 +71,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +72,1,CCOCCNC(CO)CC(CC(=O)O)C(=O)O,263.29,-0.46,116.09,4,11 +73,0,C.CC(=O)O.NCC(=O)O.O,169.18,-1.07,132.12,3,1 +74,0,C.C1COCCOCCO1.O=C(O)NCCOCCO.O=CO,343.37,-0.35,143.78,4,5 +75,1,Nc1cc(CCCCC(=O)O)ccc1CC(=O)O,251.28,1.69,100.62,3,7 +76,1,O=CCNC(=O)CCCCC(CCC(=O)O)C(=O)O,273.28,0.43,120.77,3,11 +77,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +78,1,O=C(O)CCCCC(CO)CC(=O)O,204.22,0.71,94.83,3,8 +79,0,C.CC(=O)O.CCC(=O)O,150.17,1.21,74.6,2,1 +80,1,CC(=O)NCCCCCNCCCC(=CC(=O)O)C(=O)O,300.36,0.76,115.73,4,12 +81,0,CC(=O)O.CN.NC(=O)C=O.O=CO,210.19,-1.96,160.78,4,1 +82,0,CC(=O)O.CC(=O)O.NCC=O,179.17,-0.67,117.69,3,1 +83,0,CCCCCCCCCO.O=CC(=O)O.O=CO,264.32,1.7,111.9,3,8 +84,0,CC(=O)O.CC(C)OC(=O)CCOCCC(=O)O,264.27,0.91,110.13,2,7 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CCCCCC(CCC(=O)O)NCC(=O)O,231.29,1.47,86.63,3,10 +87,1,CCCC(CCCCC(=O)O)C(=O)O,202.25,2.13,74.6,2,8 +88,0,CC.O=C(O)NCCCCCCNCC1CCC1.O=CO,304.43,2.93,98.66,4,9 +89,0,C.CCC.O=C(O)CC(=O)O,164.2,1.6,74.6,2,2 +90,0,CC(=O)O.CCC(=O)O.CCCN,193.24,0.93,100.62,3,2 +91,0,CCCNCC.NC(=O)CCCCCC(=O)O.NC(=O)O,307.39,1.14,155.74,5,9 +92,1,CCCC(CCCN(C)CCCCC(=O)O)C(=O)O,273.37,2.45,77.84,2,12 +93,0,C.CC#CC(=O)O.CC(=O)O,160.17,0.82,74.6,2,0 +94,1,C=NC=CC=CSCCC(C(=O)O)C(=O)O,243.28,1.62,86.96,2,8 +95,1,CC(CNCCC(=O)O)CN1CC(C(=O)O)C1,244.29,-0.3,89.87,3,8 +96,1,CC(C)(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,3 +97,1,C=C(C=CC(=CC(=O)O)OC)C(=O)O,198.17,0.8,83.83,2,5 +98,0,C.CN.O=C(O)CCC(=O)O,165.19,0.15,100.62,3,3 +99,0,CC.CNOCCNC(=O)O.O=CO,210.23,0.13,107.89,4,4 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_190340_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_190340_final.json new file mode 100644 index 0000000000000000000000000000000000000000..f6ba0fdde74b5b8690746c6e41dadd0a1e66de70 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_190340_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "COCC(C(N)=CCN)C(C)OCCOCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O8", + "mw": 364.4, + "polararea": 163.56, + "xlogp": -0.97, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 8, + "rotbonds": 15 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "C=C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O4", + "mw": 144.13, + "polararea": 74.6, + "xlogp": 0.49, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "CCC(C)C(COCC(C(=O)O)C(=O)O)OC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O6", + "mw": 248.27, + "polararea": 93.06, + "xlogp": 0.85, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CCOCOC(N)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO6", + "mw": 221.21, + "polararea": 119.08, + "xlogp": -0.54, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCOC(CC)(COC1CNCC(C(=O)O)C1)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO6", + "mw": 289.33, + "polararea": 105.09, + "xlogp": 0.34, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "O=C(O)CCC(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 8, + "valid": 0, + "smiles": "CCCC1CCCCC(OCCOCCOC(=O)O)C(NC(=O)O)C1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H31NO7", + "mw": 361.44, + "polararea": 114.32, + "xlogp": 3.1, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CC(CCCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 10, + "valid": 1, + "smiles": "CC(=CC(=O)O)CCc1ccc(OCCCC(CCO)C(=O)O)cc1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C19H26O6", + "mw": 350.41, + "polararea": 104.06, + "xlogp": 2.89, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC1C(C(=O)O)CC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 12, + "valid": 0, + "smiles": "CC(CCN(C(=O)O)C(=O)O)C1COCCO1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO6", + "mw": 247.25, + "polararea": 96.3, + "xlogp": 1.09, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 13, + "valid": 0, + "smiles": "CC(=O)O.CCCCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16O4", + "mw": 176.21, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CCC(C=C(N)C(=O)O)=C(O)C(C)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO5", + "mw": 271.31, + "polararea": 120.85, + "xlogp": 1.88, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "CC(C(=O)O)C(C)C(=O)NCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H17NO5", + "mw": 231.25, + "polararea": 103.7, + "xlogp": 0.32, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(OCCOCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 105.09, + "xlogp": -0.49, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "CCOC(CC)(CC(=O)O)OCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.88, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 19, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "NCCCCc1cc(C(=O)O)cnc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H14N2O4", + "mw": 238.24, + "polararea": 113.51, + "xlogp": 0.76, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 21, + "valid": 1, + "smiles": "O=C(O)CCCCCc1cc(C(=O)O)nnn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13N3O4", + "mw": 239.23, + "polararea": 113.27, + "xlogp": 0.76, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 22, + "valid": 1, + "smiles": "CC(C)C(O)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCN(C)CC(COCC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO6", + "mw": 249.26, + "polararea": 96.3, + "xlogp": -0.49, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CCC(CC(=O)O)CC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 111.9, + "xlogp": 1.05, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCCCOCCC(CCC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O5", + "mw": 260.33, + "polararea": 83.83, + "xlogp": 2.54, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "C.CC(=O)OCCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17N3O6", + "mw": 263.25, + "polararea": 131.61, + "xlogp": -0.12, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 3 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCC(OCC(OCCOCCCO)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 122.52, + "xlogp": -0.27, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCC(=O)NCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.7, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "O=CCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 0, + "smiles": "C.CCn1ccnn1.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H15N3O4", + "mw": 205.21, + "polararea": 105.31, + "xlogp": 0.34, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 1 + } + }, + { + "sample_idx": 32, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "CCC(C(=O)O)C(N)(O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H13NO5", + "mw": 191.18, + "polararea": 120.85, + "xlogp": -0.78, + "heavycnt": 13, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O6", + "mw": 288.3, + "polararea": 99.54, + "xlogp": -0.72, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C)(O)CC(C(=O)O)C(C=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O6", + "mw": 218.2, + "polararea": 111.9, + "xlogp": -0.25, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "O=C(O)C(CCNCCCCCCCCCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO5", + "mw": 289.37, + "polararea": 106.86, + "xlogp": 1.47, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCC(C(N)=O)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.06, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "CC(=O)NC(C(=O)O)C(OCCOCCN)=C(NCCC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H23N3O8", + "mw": 361.35, + "polararea": 177.28, + "xlogp": -1.96, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 8, + "rotbonds": 14 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CCCC(CCCCCCNCCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 86.63, + "xlogp": 3.28, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 15 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CC(C)C(CC=O)(CC(=O)O)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.55, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "COC(C)C(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H12O5", + "mw": 188.18, + "polararea": 83.83, + "xlogp": 0.51, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "CCC(C(=O)O)N(CCOCCOCCO)C(=O)COC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H27NO9", + "mw": 365.38, + "polararea": 142.83, + "xlogp": -0.81, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O5", + "mw": 190.19, + "polararea": 94.83, + "xlogp": 0.32, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CC(=CO)CC(C)C(C(C)C(=O)O)C(N)(CO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO6", + "mw": 289.33, + "polararea": 141.08, + "xlogp": 0.59, + "heavycnt": 20, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCC(=O)O)OC(CCCO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 1.26, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "CCCC(CNC(O)CCC(=O)O)OCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 116.09, + "xlogp": 0.81, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 50, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCCC(CC(=O)O)OCCC(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O5", + "mw": 232.28, + "polararea": 83.83, + "xlogp": 1.76, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CC(C(=O)O)C(C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.06, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 54, + "valid": 1, + "smiles": "CC(CC(=O)O)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "NCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO4", + "mw": 147.13, + "polararea": 100.62, + "xlogp": -0.88, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCOCCNC(CCOCC)C(OCC(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H27NO8", + "mw": 337.37, + "polararea": 134.55, + "xlogp": -0.68, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 15 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC#Cc1cnc(COCC(NC(=O)COC)C(=O)O)c(C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H18N2O7", + "mw": 350.33, + "polararea": 135.05, + "xlogp": -0.12, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 9 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCCn1nnc(CC(=O)O)c1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13N3O4", + "mw": 227.22, + "polararea": 105.31, + "xlogp": -0.06, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 59, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "NCCOCCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO5", + "mw": 219.24, + "polararea": 109.85, + "xlogp": -0.08, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "O=C(O)C(=O)CCCC1(C(=O)O)CNC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13NO5", + "mw": 215.2, + "polararea": 103.7, + "xlogp": -0.52, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "CC(=O)C(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "O=C(O)CC(O)CN1CCCCN(CC(=O)O)CC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22N2O5", + "mw": 274.32, + "polararea": 101.31, + "xlogp": -0.7, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 6 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "CCN(C(=O)O)C1CC(C(N)NC(=O)O)CCCO1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21N3O5", + "mw": 275.3, + "polararea": 125.12, + "xlogp": 0.68, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "CC.CCO.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H16O5", + "mw": 168.19, + "polararea": 94.83, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "CCOCC(OC)OC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O7", + "mw": 236.22, + "polararea": 102.29, + "xlogp": -0.06, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCC(=O)NCCC(C(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 73, + "valid": 0, + "smiles": "CNC(CC(=O)O)C(=O)O.O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H11NO5", + "mw": 165.14, + "polararea": 118.13, + "xlogp": -1.69, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCOCCC(CN)OCCOC(C(=O)O)=C(CCO)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO8", + "mw": 335.35, + "polararea": 148.54, + "xlogp": -0.42, + "heavycnt": 23, + "hbonddonor": 4, + "hbondacc": 7, + "rotbonds": 14 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "NCCc1ccc(C(=O)O)cc1CCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H17NO4", + "mw": 251.28, + "polararea": 100.62, + "xlogp": 1.29, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 76, + "valid": 1, + "smiles": "CC(CCCC(=O)O)CCC(=O)NCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO5", + "mw": 273.33, + "polararea": 103.7, + "xlogp": 1.64, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CC(O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 94.83, + "xlogp": -0.85, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "O=C(O)CCCCC(CO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O5", + "mw": 204.22, + "polararea": 94.83, + "xlogp": 0.71, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 8 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CC(NC(CCC=O)CCCCCC(O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO6", + "mw": 303.36, + "polararea": 123.93, + "xlogp": 0.79, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "NCN(C(=O)C=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8N2O6", + "mw": 204.14, + "polararea": 138.0, + "xlogp": -2.53, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 82, + "valid": 0, + "smiles": "O=C(O)NNCC(=O)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7N3O5", + "mw": 177.12, + "polararea": 127.76, + "xlogp": -1.45, + "heavycnt": 12, + "hbonddonor": 5, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCOC(C(=O)C(=O)O)C(C)NC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H15NO7", + "mw": 261.23, + "polararea": 130.0, + "xlogp": -0.98, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CC(CC(=O)O)OCCCCC(O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 104.06, + "xlogp": 1.26, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC=C(C=C(NC(C)C)C(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H17NO4", + "mw": 227.26, + "polararea": 86.63, + "xlogp": 1.37, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 87, + "valid": 0, + "smiles": "O=C(O)NCCCCCCNC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H16N2O4", + "mw": 204.23, + "polararea": 98.66, + "xlogp": 1.08, + "heavycnt": 14, + "hbonddonor": 4, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCCCCCCCC(CC(=O)O)C(N)OCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 109.85, + "xlogp": 2.6, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 14 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(CCC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H15NO4", + "mw": 189.21, + "polararea": 86.63, + "xlogp": 0.3, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 1, + "smiles": "NC(C(=O)O)C(CCC(=O)O)CCN1CCCCCCC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28N2O4", + "mw": 300.4, + "polararea": 103.86, + "xlogp": 1.54, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CCCCCCCC(C=C(CC(=O)O)C(=O)O)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H25NO4", + "mw": 271.36, + "polararea": 100.62, + "xlogp": 2.41, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 1, + "smiles": "NC(=CC#CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H5NO4", + "mw": 155.11, + "polararea": 100.62, + "xlogp": -1.0, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CSCCc1cn(C(C(=O)O)C(=O)O)cn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H12N2O4S", + "mw": 244.27, + "polararea": 92.42, + "xlogp": 0.5, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCCCC(=O)CCCC(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H18O5", + "mw": 242.27, + "polararea": 91.67, + "xlogp": 2.01, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "COC=C(CC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5", + "mw": 202.21, + "polararea": 83.83, + "xlogp": 1.1, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(CO)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 94.83, + "xlogp": -0.46, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 0, + "smiles": "CCOC(CN(C)C(=O)O)NC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H14N2O5", + "mw": 206.2, + "polararea": 99.1, + "xlogp": 0.23, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_190340_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_190340_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..2f8fd5acc8d310fcd01f00d01723b1ea7c77d872 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_190340_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,COCC(C(N)=CCN)C(C)OCCOCCOC(C(=O)O)C(=O)O,364.4,-0.97,163.56,4,15 +2,1,C=C(CCC(=O)O)C(=O)O,144.13,0.49,74.6,2,4 +3,1,CCC(C)C(COCC(C(=O)O)C(=O)O)OC,248.27,0.85,93.06,2,9 +4,1,CCOCOC(N)C(CC(=O)O)C(=O)O,221.21,-0.54,119.08,3,8 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCOC(CC)(COC1CNCC(C(=O)O)C1)C(=O)O,289.33,0.34,105.09,3,8 +7,1,O=C(O)CCC(CO)C(=O)O,162.14,-0.46,94.83,3,5 +8,0,CCCC1CCCCC(OCCOCCOC(=O)O)C(NC(=O)O)C1,361.44,3.1,114.32,3,10 +9,1,CC(CCCCCC(=O)O)C(=O)O,188.22,1.74,74.6,2,7 +10,1,CC(=CC(=O)O)CCc1ccc(OCCCC(CCO)C(=O)O)cc1,350.41,2.89,104.06,3,12 +11,1,CC1C(C(=O)O)CC1C(=O)O,158.15,0.43,74.6,2,2 +12,0,CC(CCN(C(=O)O)C(=O)O)C1COCCO1,247.25,1.09,96.3,2,4 +13,0,CC(=O)O.CCCCCC(=O)O,176.21,1.74,74.6,2,4 +14,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +15,1,CCC(C=C(N)C(=O)O)=C(O)C(C)C(CC)C(=O)O,271.31,1.88,120.85,4,7 +16,1,CC(C(=O)O)C(C)C(=O)NCCCC(=O)O,231.25,0.32,103.7,3,7 +17,1,CNC(OCCOCCCC(=O)O)C(=O)O,235.24,-0.49,105.09,3,10 +18,1,CCOC(CC)(CC(=O)O)OCCCCC(=O)O,262.3,1.88,93.06,2,11 +19,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +20,1,NCCCCc1cc(C(=O)O)cnc1C(=O)O,238.24,0.76,113.51,3,6 +21,1,O=C(O)CCCCCc1cc(C(=O)O)nnn1,239.23,0.76,113.27,2,7 +22,1,CC(C)C(O)(C(=O)O)C(=O)O,162.14,-0.46,94.83,3,3 +23,1,CCN(C)CC(COCC(=O)O)OCC(=O)O,249.26,-0.49,96.3,2,10 +24,1,CCC(CC(=O)O)CC(CC(=O)O)C(=O)O,232.23,1.05,111.9,3,8 +25,0,,0.0,0.0,0.0,0,0 +26,1,CCCCOCCC(CCC)(CC(=O)O)C(=O)O,260.33,2.54,83.83,2,11 +27,0,C.CC(=O)OCCn1ccnn1.O=CO.O=CO,263.25,-0.12,131.61,2,3 +28,1,CCC(OCC(OCCOCCCO)C(=O)O)C(=O)O,294.3,-0.27,122.52,3,13 +29,1,CCC(=O)NCC(C(=O)O)C(=O)O,189.17,-0.7,103.7,3,5 +30,1,O=CCC(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,6 +31,0,C.CCn1ccnn1.O=CO.O=CO,205.21,0.34,105.31,2,1 +32,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +33,1,CCC(C(=O)O)C(N)(O)CC(=O)O,191.18,-0.78,120.85,4,5 +34,1,COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1,288.3,-0.72,99.54,2,7 +35,1,CC(C)(O)CC(C(=O)O)C(C=O)C(=O)O,218.2,-0.25,111.9,3,6 +36,1,O=C(O)C(CCNCCCCCCCCCO)C(=O)O,289.37,1.47,106.86,4,14 +37,1,CCCC(C(N)=O)C(CC(=O)O)C(=O)O,217.22,0.06,117.69,3,7 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,1,CC(=O)NC(C(=O)O)C(OCCOCCN)=C(NCCC=O)C(=O)O,361.35,-1.96,177.28,5,14 +40,1,CCCC(CCCCCCNCCC(=O)O)CCC(=O)O,301.43,3.28,86.63,3,15 +41,1,CC(C)C(CC=O)(CC(=O)O)OCC(=O)O,232.23,0.55,100.9,2,8 +42,1,COC(C)C(C(=O)O)=C(C)C(=O)O,188.18,0.51,83.83,2,4 +43,1,CCC(C(=O)O)N(CCOCCOCCO)C(=O)COC(C)C(=O)O,365.38,-0.81,142.83,3,15 +44,1,CCC(CC(=O)O)C(C)(O)C(=O)O,190.19,0.32,94.83,3,5 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CC(=CO)CC(C)C(C(C)C(=O)O)C(N)(CO)C(=O)O,289.33,0.59,141.08,5,8 +47,1,CCC(CCC(=O)O)OC(CCCO)CC(=O)O,262.3,1.26,104.06,3,11 +48,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +49,1,CCCC(CNC(O)CCC(=O)O)OCCCC(=O)O,291.34,0.81,116.09,4,13 +50,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +51,1,CCCC(CC(=O)O)OCCC(C)C(=O)O,232.28,1.76,83.83,2,9 +52,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +53,1,CC(C(=O)O)C(C)C(C)C(=O)O,174.2,1.06,74.6,2,4 +54,1,CC(CC(=O)O)C(=O)C(=O)O,160.12,-0.25,91.67,2,4 +55,1,NCCC(C(=O)O)C(=O)O,147.13,-0.88,100.62,3,4 +56,1,CCOCCNC(CCOCC)C(OCC(=O)O)C(O)C(=O)O,337.37,-0.68,134.55,4,15 +57,1,CC#Cc1cnc(COCC(NC(=O)COC)C(=O)O)c(C(=O)O)c1,350.33,-0.12,135.05,3,9 +58,1,CCCn1nnc(CC(=O)O)c1CC(=O)O,227.22,-0.06,105.31,2,6 +59,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +60,1,NCCOCCC(CCC(=O)O)C(=O)O,219.24,-0.08,109.85,3,9 +61,0,,0.0,0.0,0.0,0,0 +62,1,O=C(O)C(=O)CCCC1(C(=O)O)CNC1,215.2,-0.52,103.7,3,6 +63,1,CC(=O)C(CCC(=O)O)C(=O)O,174.15,0.14,91.67,2,5 +64,1,O=C(O)CC(O)CN1CCCCN(CC(=O)O)CC1,274.32,-0.7,101.31,3,6 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,0,CCN(C(=O)O)C1CC(C(N)NC(=O)O)CCCO1,275.3,0.68,125.12,4,4 +67,0,CC.CCO.O=CO.O=CO,168.19,0.43,94.83,3,0 +68,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,CCOCC(OC)OC(C)(C(=O)O)C(=O)O,236.22,-0.06,102.29,2,8 +71,1,CC(CCC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +72,1,CCCC(=O)NCCC(C(=O)O)C(CC)C(=O)O,259.3,1.1,103.7,3,9 +73,0,CNC(CC(=O)O)C(=O)O.O,165.14,-1.69,118.13,3,4 +74,1,CCOCCC(CN)OCCOC(C(=O)O)=C(CCO)C(=O)O,335.35,-0.42,148.54,4,14 +75,1,NCCc1ccc(C(=O)O)cc1CCCC(=O)O,251.28,1.29,100.62,3,7 +76,1,CC(CCCC(=O)O)CCC(=O)NCCCC(=O)O,273.33,1.64,103.7,3,11 +77,1,CC(O)C(C(=O)O)C(=O)O,148.11,-0.85,94.83,3,3 +78,1,O=C(O)CCCCC(CO)CC(=O)O,204.22,0.71,94.83,3,8 +79,0,CC(=O)O.CCCC(=O)O,148.16,0.96,74.6,2,2 +80,1,CC(NC(CCC=O)CCCCCC(O)C(=O)O)C(=O)O,303.36,0.79,123.93,4,13 +81,1,NCN(C(=O)C=O)C(C(=O)O)C(=O)O,204.14,-2.53,138.0,3,5 +82,0,O=C(O)NNCC(=O)NC(=O)O,177.12,-1.45,127.76,5,3 +83,1,CCOC(C(=O)C(=O)O)C(C)NC(=O)CC(=O)O,261.23,-0.98,130.0,3,8 +84,1,CC(CC(=O)O)OCCCCC(O)CCC(=O)O,262.3,1.26,104.06,3,11 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CC=C(C=C(NC(C)C)C(=O)O)CC(=O)O,227.26,1.37,86.63,3,6 +87,0,O=C(O)NCCCCCCNC(=O)O,204.23,1.08,98.66,4,7 +88,1,CCCCCCCCCC(CC(=O)O)C(N)OCC(=O)O,303.4,2.6,109.85,3,14 +89,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +90,1,CCC(CCC(=O)O)NCC(=O)O,189.21,0.3,86.63,3,7 +91,1,NC(C(=O)O)C(CCC(=O)O)CCN1CCCCCCC1,300.4,1.54,103.86,3,8 +92,1,CCCCCCCC(C=C(CC(=O)O)C(=O)O)CN,271.36,2.41,100.62,3,11 +93,1,NC(=CC#CC(=O)O)C(=O)O,155.11,-1.0,100.62,3,1 +94,1,CSCCc1cn(C(C(=O)O)C(=O)O)cn1,244.27,0.5,92.42,2,6 +95,1,CCCCC(=O)CCCC(=CC(=O)O)C(=O)O,242.27,2.01,91.67,2,9 +96,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +97,1,COC=C(CC(C)CC(=O)O)C(=O)O,202.21,1.1,83.83,2,6 +98,1,CC(CO)(CC(=O)O)C(=O)O,162.14,-0.46,94.83,3,4 +99,0,CCOC(CN(C)C(=O)O)NC(=O)O,206.2,0.23,99.1,3,5 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_191235_final.json b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_191235_final.json new file mode 100644 index 0000000000000000000000000000000000000000..5a62de7bf17c9bf11a5b975ed145d64233eeb487 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_191235_final.json @@ -0,0 +1,2502 @@ +[ + { + "sample_idx": 0, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 1, + "valid": 1, + "smiles": "NCCCCCC1COCCOC1COCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H29NO8", + "mw": 363.41, + "polararea": 137.54, + "xlogp": 0.11, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 7, + "rotbonds": 13 + } + }, + { + "sample_idx": 2, + "valid": 1, + "smiles": "O=C(O)CCC(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H6O5", + "mw": 146.1, + "polararea": 91.67, + "xlogp": -0.5, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 3, + "valid": 1, + "smiles": "COC(CC(C)C(C)OC)=C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 93.06, + "xlogp": 1.12, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 4, + "valid": 1, + "smiles": "CC(C)(C(=O)O)C(CC(N)=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": 0.06, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 5, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 6, + "valid": 1, + "smiles": "CCC(CC(C)OC)(NCCOCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25NO6", + "mw": 291.34, + "polararea": 105.09, + "xlogp": 0.73, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 7, + "valid": 1, + "smiles": "NCC(CCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 8, + "valid": 1, + "smiles": "CCOC1CC(C(C)C)CC(OC(=O)O)CCOC1CCOC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H30O8", + "mw": 362.42, + "polararea": 111.52, + "xlogp": 3.38, + "heavycnt": 25, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 7 + } + }, + { + "sample_idx": 9, + "valid": 1, + "smiles": "CC(CCCC(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 10, + "valid": 0, + "smiles": "CC(CCC(c1ccc(O)cc1)C1C2=CN1S(C(=O)O)=N2)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": false, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C17H20N2O5S", + "mw": 364.42, + "polararea": 110.43, + "xlogp": 3.3, + "heavycnt": 25, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 7 + } + }, + { + "sample_idx": 11, + "valid": 1, + "smiles": "CC1C(C(=O)O)CC1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O4", + "mw": 158.15, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 12, + "valid": 1, + "smiles": "CC(CCCOCCO)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H20O6", + "mw": 248.27, + "polararea": 104.06, + "xlogp": 0.59, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 10 + } + }, + { + "sample_idx": 13, + "valid": 1, + "smiles": "CCCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 14, + "valid": 1, + "smiles": "CC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 15, + "valid": 1, + "smiles": "CCCCCCOC(CC(=O)O)C(O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O6", + "mw": 276.33, + "polararea": 104.06, + "xlogp": 1.65, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 16, + "valid": 1, + "smiles": "O=C(O)CCCNC(=O)C(CO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -0.95, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 17, + "valid": 1, + "smiles": "CNC(OCCOCCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO6", + "mw": 235.24, + "polararea": 105.09, + "xlogp": -0.49, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 10 + } + }, + { + "sample_idx": 18, + "valid": 1, + "smiles": "COC(C)(CC(=O)O)OCCC(C)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O6", + "mw": 262.3, + "polararea": 93.06, + "xlogp": 1.59, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 19, + "valid": 0, + "smiles": "CCN(NC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H8N2O4", + "mw": 148.12, + "polararea": 89.87, + "xlogp": 0.17, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 2, + "rotbonds": 1 + } + }, + { + "sample_idx": 20, + "valid": 1, + "smiles": "NCCc1cc(N)cc(C(=O)O)c1CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H14N2O4", + "mw": 238.24, + "polararea": 126.64, + "xlogp": 0.1, + "heavycnt": 17, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 21, + "valid": 0, + "smiles": "O=C1CC=C(C=NN(C(=O)O)C(=O)O)CCN1", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H11N3O5", + "mw": 241.2, + "polararea": 119.3, + "xlogp": 0.47, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 22, + "valid": 0, + "smiles": "CC(=O)O.CCOCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O5", + "mw": 164.16, + "polararea": 83.83, + "xlogp": 0.2, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 23, + "valid": 1, + "smiles": "CCOC(=O)CC(C)(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O6", + "mw": 246.26, + "polararea": 100.9, + "xlogp": 1.29, + "heavycnt": 17, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 24, + "valid": 1, + "smiles": "CCC(CC(=O)O)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO6", + "mw": 233.22, + "polararea": 123.93, + "xlogp": -0.24, + "heavycnt": 16, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 25, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 26, + "valid": 1, + "smiles": "CCNC(CCOC1CCC1)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 95.86, + "xlogp": 0.85, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 27, + "valid": 0, + "smiles": "O=C(O)CCC(=O)OCCn1ccnn1.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H13N3O6", + "mw": 259.22, + "polararea": 131.61, + "xlogp": -0.61, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 6 + } + }, + { + "sample_idx": 28, + "valid": 1, + "smiles": "CCOC(COC(C(=O)O)C(C)OCCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O8", + "mw": 294.3, + "polararea": 111.52, + "xlogp": -0.0, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 12 + } + }, + { + "sample_idx": 29, + "valid": 1, + "smiles": "CCC(=O)NCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11NO5", + "mw": 189.17, + "polararea": 103.7, + "xlogp": -0.7, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 30, + "valid": 1, + "smiles": "O=CCC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H10O5", + "mw": 174.15, + "polararea": 91.67, + "xlogp": 0.14, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 31, + "valid": 1, + "smiles": "CC(CC(=O)O)(C(=O)O)n1ccnn1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H9N3O4", + "mw": 199.17, + "polararea": 105.31, + "xlogp": -0.45, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 4 + } + }, + { + "sample_idx": 32, + "valid": 0, + "smiles": "CC(=O)O.CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 2 + } + }, + { + "sample_idx": 33, + "valid": 1, + "smiles": "O=C(O)CC1NNCC(C(=O)O)N1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11N3O4", + "mw": 189.17, + "polararea": 110.69, + "xlogp": -2.06, + "heavycnt": 13, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 3 + } + }, + { + "sample_idx": 34, + "valid": 1, + "smiles": "CCCCCN(CCOCCO)C(=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H23NO6", + "mw": 289.33, + "polararea": 107.3, + "xlogp": 0.54, + "heavycnt": 20, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 35, + "valid": 1, + "smiles": "CC(C)(N)CC(C(=O)O)C(C=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 117.69, + "xlogp": -0.29, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 36, + "valid": 1, + "smiles": "CCCN(CCC(C(=O)O)C(=O)O)CC(O)C(C)CN", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H26N2O5", + "mw": 290.36, + "polararea": 124.09, + "xlogp": -0.17, + "heavycnt": 20, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 11 + } + }, + { + "sample_idx": 37, + "valid": 1, + "smiles": "CCCCC(=O)NC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15NO5", + "mw": 217.22, + "polararea": 103.7, + "xlogp": 0.22, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 38, + "valid": 1, + "smiles": "CCC(CC)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.35, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 39, + "valid": 1, + "smiles": "NCc1cccc(CCCNCCOC(COCC(=O)O)C(=O)O)c1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C17H26N2O6", + "mw": 354.4, + "polararea": 131.11, + "xlogp": 0.24, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 14 + } + }, + { + "sample_idx": 40, + "valid": 1, + "smiles": "CC(NCCC(=O)O)=C(N)C=CCCCCCCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H26N2O4", + "mw": 298.38, + "polararea": 112.65, + "xlogp": 2.22, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 12 + } + }, + { + "sample_idx": 41, + "valid": 1, + "smiles": "CC(C)C(C)(CC=O)OC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O6", + "mw": 232.23, + "polararea": 100.9, + "xlogp": 0.54, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 42, + "valid": 1, + "smiles": "CNC(C)C(C(=O)O)=C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H13NO4", + "mw": 187.19, + "polararea": 86.63, + "xlogp": 0.08, + "heavycnt": 13, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 43, + "valid": 1, + "smiles": "NCC(CCO)N(CCCCC(CCC=O)C(=O)O)C(CN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31N3O6", + "mw": 361.44, + "polararea": 167.18, + "xlogp": -0.74, + "heavycnt": 25, + "hbonddonor": 5, + "hbondacc": 7, + "rotbonds": 16 + } + }, + { + "sample_idx": 44, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.6, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 6 + } + }, + { + "sample_idx": 45, + "valid": 1, + "smiles": "CCC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 46, + "valid": 1, + "smiles": "CC(N)(NC(C)(CCCC(CO)CO)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H24N2O6", + "mw": 292.33, + "polararea": 153.11, + "xlogp": -1.05, + "heavycnt": 20, + "hbonddonor": 6, + "hbondacc": 6, + "rotbonds": 10 + } + }, + { + "sample_idx": 47, + "valid": 1, + "smiles": "CCC(CCCCO)(CC(=O)O)C(C)(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24O5", + "mw": 260.33, + "polararea": 94.83, + "xlogp": 2.13, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 48, + "valid": 1, + "smiles": "NC(=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H5NO5", + "mw": 147.09, + "polararea": 117.69, + "xlogp": -1.74, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 3 + } + }, + { + "sample_idx": 49, + "valid": 1, + "smiles": "COCCOCCN(C=CC=CC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H21NO6", + "mw": 287.31, + "polararea": 96.3, + "xlogp": 0.58, + "heavycnt": 20, + "hbonddonor": 2, + "hbondacc": 5, + "rotbonds": 12 + } + }, + { + "sample_idx": 50, + "valid": 0, + "smiles": "O.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H10O5", + "mw": 150.13, + "polararea": 106.1, + "xlogp": -0.5, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 51, + "valid": 1, + "smiles": "CCCN(C)CC(CCC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H21NO4", + "mw": 231.29, + "polararea": 77.84, + "xlogp": 1.28, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 52, + "valid": 1, + "smiles": "CCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 53, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(C)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C8H14O4", + "mw": 174.2, + "polararea": 74.6, + "xlogp": 1.21, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 5 + } + }, + { + "sample_idx": 54, + "valid": 0, + "smiles": "C.C=N.O=C(O)C(=O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H9NO5", + "mw": 163.13, + "polararea": 115.52, + "xlogp": -0.37, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 2 + } + }, + { + "sample_idx": 55, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 56, + "valid": 1, + "smiles": "CCOCCC(C)(C)C(OC(CCOC)C(=O)O)C(O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 122.52, + "xlogp": 0.76, + "heavycnt": 23, + "hbonddonor": 3, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 57, + "valid": 1, + "smiles": "CC#CCOCCCNC(=NC(CCC(=O)O)CNCC=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H25N3O6", + "mw": 355.39, + "polararea": 137.32, + "xlogp": -0.49, + "heavycnt": 25, + "hbonddonor": 4, + "hbondacc": 6, + "rotbonds": 13 + } + }, + { + "sample_idx": 58, + "valid": 1, + "smiles": "CCCC(CCCC(C)CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H22O4", + "mw": 230.3, + "polararea": 74.6, + "xlogp": 2.77, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 9 + } + }, + { + "sample_idx": 59, + "valid": 0, + "smiles": "N.O=CC(C(=O)O)C(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C4H7NO5", + "mw": 149.1, + "polararea": 126.67, + "xlogp": -0.87, + "heavycnt": 10, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 3 + } + }, + { + "sample_idx": 60, + "valid": 1, + "smiles": "CCNCCC(CCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H19NO4", + "mw": 217.26, + "polararea": 86.63, + "xlogp": 0.94, + "heavycnt": 15, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 61, + "valid": 0, + "smiles": "", + "checks": { + "connected": false, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": false, + "protac_mw": false, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "", + "mw": 0.0, + "polararea": 0.0, + "xlogp": 0.0, + "heavycnt": 0, + "hbonddonor": 0, + "hbondacc": 0, + "rotbonds": 0 + } + }, + { + "sample_idx": 62, + "valid": 1, + "smiles": "CCC(C)(CCCC(=O)C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H16O5", + "mw": 216.23, + "polararea": 91.67, + "xlogp": 1.31, + "heavycnt": 15, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 7 + } + }, + { + "sample_idx": 63, + "valid": 1, + "smiles": "O=C=NC(CC(=O)O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO5", + "mw": 173.12, + "polararea": 104.03, + "xlogp": -0.36, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 5 + } + }, + { + "sample_idx": 64, + "valid": 1, + "smiles": "CCC(CC1(C(N)C(=O)O)CN(C)C1)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H23N3O4", + "mw": 273.33, + "polararea": 115.89, + "xlogp": -0.83, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 5, + "rotbonds": 8 + } + }, + { + "sample_idx": 65, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 66, + "valid": 0, + "smiles": "O=C(O)NC1COCCCC12CCN(C(=O)O)CC2", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20N2O5", + "mw": 272.3, + "polararea": 99.1, + "xlogp": 1.19, + "heavycnt": 19, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 67, + "valid": 0, + "smiles": "C.C.CC.O.O=CO.O=CO", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H20O5", + "mw": 172.22, + "polararea": 106.1, + "xlogp": 0.88, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 0 + } + }, + { + "sample_idx": 68, + "valid": 1, + "smiles": "CC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H12O4", + "mw": 160.17, + "polararea": 74.6, + "xlogp": 0.82, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 69, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 70, + "valid": 1, + "smiles": "COC(CC(C)O)CC(C)(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O6", + "mw": 234.25, + "polararea": 104.06, + "xlogp": 0.34, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 7 + } + }, + { + "sample_idx": 71, + "valid": 1, + "smiles": "CC(OCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C5H8O5", + "mw": 148.11, + "polararea": 83.83, + "xlogp": -0.44, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 72, + "valid": 1, + "smiles": "CCCC(=O)NCCC(C(=O)O)C(CC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H21NO5", + "mw": 259.3, + "polararea": 103.7, + "xlogp": 1.1, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 73, + "valid": 1, + "smiles": "CC(C=O)(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O5", + "mw": 160.12, + "polararea": 91.67, + "xlogp": -0.25, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 74, + "valid": 1, + "smiles": "CCC(OCCOC(CC)C(COC)OCCC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H28O8", + "mw": 336.38, + "polararea": 111.52, + "xlogp": 1.17, + "heavycnt": 23, + "hbonddonor": 2, + "hbondacc": 6, + "rotbonds": 15 + } + }, + { + "sample_idx": 75, + "valid": 1, + "smiles": "Cc1cc(CC(=O)O)c(CC(=O)O)c(C)c1CO", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H16O5", + "mw": 252.27, + "polararea": 94.83, + "xlogp": 1.05, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 76, + "valid": 0, + "smiles": "CCC1N(C)S1(=O)(CC(=O)O)C(CCOC)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": false + }, + "properties": { + "mf": "C11H21NO6S", + "mw": 295.36, + "polararea": 103.91, + "xlogp": -0.02, + "heavycnt": 19, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 8 + } + }, + { + "sample_idx": 77, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.57, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 78, + "valid": 1, + "smiles": "CC(CC(=O)O)C1(CC(=O)O)COC1", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H14O5", + "mw": 202.21, + "polararea": 83.83, + "xlogp": 0.59, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 79, + "valid": 0, + "smiles": "C.O=C(O)CCCC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H12O4", + "mw": 148.16, + "polararea": 74.6, + "xlogp": 0.96, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 4 + } + }, + { + "sample_idx": 80, + "valid": 1, + "smiles": "CC(N)(CCCCCCCCC(=O)O)C(CO)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C15H29NO5", + "mw": 303.4, + "polararea": 120.85, + "xlogp": 1.99, + "heavycnt": 21, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 13 + } + }, + { + "sample_idx": 81, + "valid": 1, + "smiles": "NCN(C(=O)C=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8N2O6", + "mw": 204.14, + "polararea": 138.0, + "xlogp": -2.53, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 82, + "valid": 1, + "smiles": "O=C(O)COCC(=O)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H8O6", + "mw": 176.12, + "polararea": 100.9, + "xlogp": -0.87, + "heavycnt": 12, + "hbonddonor": 2, + "hbondacc": 4, + "rotbonds": 6 + } + }, + { + "sample_idx": 83, + "valid": 1, + "smiles": "CCCCC(C(=O)O)C(CC)(CO)C(=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C12H20O6", + "mw": 260.29, + "polararea": 111.9, + "xlogp": 0.92, + "heavycnt": 18, + "hbonddonor": 3, + "hbondacc": 4, + "rotbonds": 9 + } + }, + { + "sample_idx": 84, + "valid": 1, + "smiles": "CCCCCCCCC(C)C(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C14H26O4", + "mw": 258.36, + "polararea": 74.6, + "xlogp": 3.55, + "heavycnt": 18, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 11 + } + }, + { + "sample_idx": 85, + "valid": 1, + "smiles": "NCCC(CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.49, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 86, + "valid": 1, + "smiles": "CC(C)n1cc(C(O)C(=O)O)cc1C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H13NO5", + "mw": 227.22, + "polararea": 99.76, + "xlogp": 0.89, + "heavycnt": 16, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 87, + "valid": 1, + "smiles": "CCC(CC(=O)O)C(C)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C10H18O4", + "mw": 202.25, + "polararea": 74.6, + "xlogp": 1.99, + "heavycnt": 14, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 88, + "valid": 1, + "smiles": "CCCC(C(=O)O)C(C)C(CCC(=O)O)NC(CC)CC", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C16H31NO4", + "mw": 301.43, + "polararea": 86.63, + "xlogp": 3.14, + "heavycnt": 21, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 12 + } + }, + { + "sample_idx": 89, + "valid": 1, + "smiles": "CCCOC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O5", + "mw": 162.14, + "polararea": 83.83, + "xlogp": -0.05, + "heavycnt": 11, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 5 + } + }, + { + "sample_idx": 90, + "valid": 1, + "smiles": "CCC(CCC(=O)O)CCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H16O4", + "mw": 188.22, + "polararea": 74.6, + "xlogp": 1.74, + "heavycnt": 13, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 7 + } + }, + { + "sample_idx": 91, + "valid": 0, + "smiles": "CCCNC=C(CCCOCCNC(=O)O)NCC(=O)O", + "checks": { + "connected": true, + "attachment_sites": false, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H25N3O5", + "mw": 303.36, + "polararea": 119.92, + "xlogp": 0.57, + "heavycnt": 21, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 13 + } + }, + { + "sample_idx": 92, + "valid": 1, + "smiles": "CNCCNC(=CC(=O)O)CCCC(C)CC(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C13H24N2O4", + "mw": 272.34, + "polararea": 98.66, + "xlogp": 1.04, + "heavycnt": 19, + "hbonddonor": 4, + "hbondacc": 4, + "rotbonds": 11 + } + }, + { + "sample_idx": 93, + "valid": 0, + "smiles": "N.O=C(O)C#CC=CC(=O)O", + "checks": { + "connected": false, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H7NO4", + "mw": 157.12, + "polararea": 109.6, + "xlogp": -0.12, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 1 + } + }, + { + "sample_idx": 94, + "valid": 1, + "smiles": "CCCCCC(CC=O)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C11H18O5", + "mw": 230.26, + "polararea": 91.67, + "xlogp": 1.56, + "heavycnt": 16, + "hbonddonor": 2, + "hbondacc": 3, + "rotbonds": 9 + } + }, + { + "sample_idx": 95, + "valid": 1, + "smiles": "CCC(C(=O)O)C(Cn1[nH]n1C(C)=O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H15N3O5", + "mw": 245.23, + "polararea": 117.32, + "xlogp": 0.09, + "heavycnt": 17, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 6 + } + }, + { + "sample_idx": 96, + "valid": 1, + "smiles": "CC(C)C(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H10O4", + "mw": 146.14, + "polararea": 74.6, + "xlogp": 0.43, + "heavycnt": 10, + "hbonddonor": 2, + "hbondacc": 2, + "rotbonds": 3 + } + }, + { + "sample_idx": 97, + "valid": 1, + "smiles": "CNC=C(NC(N)=CC(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C7H11N3O4", + "mw": 201.18, + "polararea": 124.68, + "xlogp": -1.39, + "heavycnt": 14, + "hbonddonor": 5, + "hbondacc": 5, + "rotbonds": 5 + } + }, + { + "sample_idx": 98, + "valid": 1, + "smiles": "CC(C(=O)O)C(CN)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C6H11NO4", + "mw": 161.16, + "polararea": 100.62, + "xlogp": -0.63, + "heavycnt": 11, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 4 + } + }, + { + "sample_idx": 99, + "valid": 1, + "smiles": "CNCCC(C)CC(C(=O)O)C(=O)O", + "checks": { + "connected": true, + "attachment_sites": true, + "ring_closure": true, + "long_chain": true, + "linker_atom_count": true, + "protac_mw": true, + "representational": true, + "sa_score": true + }, + "properties": { + "mf": "C9H17NO4", + "mw": 203.24, + "polararea": 86.63, + "xlogp": 0.41, + "heavycnt": 14, + "hbonddonor": 3, + "hbondacc": 3, + "rotbonds": 7 + } + } +] \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_191235_summary.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_191235_summary.csv new file mode 100644 index 0000000000000000000000000000000000000000..36493ab85a47c5e3ba512ff48070b17e1361784e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/defog_local_edit_20260728_191235_summary.csv @@ -0,0 +1,101 @@ +sample_idx,valid,smiles,mw,logp,tpsa,hbd,rotbonds +0,0,,0.0,0.0,0.0,0,0 +1,1,NCCCCCC1COCCOC1COCCOC(C(=O)O)C(=O)O,363.41,0.11,137.54,3,13 +2,1,O=C(O)CCC(=O)C(=O)O,146.1,-0.5,91.67,2,4 +3,1,COC(CC(C)C(C)OC)=C(C(=O)O)C(=O)O,246.26,1.12,93.06,2,7 +4,1,CC(C)(C(=O)O)C(CC(N)=O)CC(=O)O,217.22,0.06,117.69,3,6 +5,0,,0.0,0.0,0.0,0,0 +6,1,CCC(CC(C)OC)(NCCOCCC(=O)O)C(=O)O,291.34,0.73,105.09,3,12 +7,1,NCC(CCC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +8,1,CCOC1CC(C(C)C)CC(OC(=O)O)CCOC1CCOC(=O)O,362.42,3.38,111.52,2,7 +9,1,CC(CCCC(=O)O)C(C)C(=O)O,188.22,1.6,74.6,2,6 +10,0,CC(CCC(c1ccc(O)cc1)C1C2=CN1S(C(=O)O)=N2)CC(=O)O,364.42,3.3,110.43,3,7 +11,1,CC1C(C(=O)O)CC1C(=O)O,158.15,0.43,74.6,2,2 +12,1,CC(CCCOCCO)CC(C(=O)O)C(=O)O,248.27,0.59,104.06,3,10 +13,1,CCCC(C)C(C(=O)O)C(=O)O,174.2,1.21,74.6,2,5 +14,1,CC(C(=O)O)C(C)C(=O)O,146.14,0.43,74.6,2,3 +15,1,CCCCCCOC(CC(=O)O)C(O)CCC(=O)O,276.33,1.65,104.06,3,12 +16,1,O=C(O)CCCNC(=O)C(CO)CC(=O)O,233.22,-0.95,123.93,4,8 +17,1,CNC(OCCOCCCC(=O)O)C(=O)O,235.24,-0.49,105.09,3,10 +18,1,COC(C)(CC(=O)O)OCCC(C)C(C)C(=O)O,262.3,1.59,93.06,2,9 +19,0,CCN(NC(=O)O)C(=O)O,148.12,0.17,89.87,3,1 +20,1,NCCc1cc(N)cc(C(=O)O)c1CC(=O)O,238.24,0.1,126.64,4,5 +21,0,O=C1CC=C(C=NN(C(=O)O)C(=O)O)CCN1,241.2,0.47,119.3,3,2 +22,0,CC(=O)O.CCOCC(=O)O,164.16,0.2,83.83,2,3 +23,1,CCOC(=O)CC(C)(CCC(=O)O)CC(=O)O,246.26,1.29,100.9,2,8 +24,1,CCC(CC(=O)O)NC(CC(=O)O)C(=O)O,233.22,-0.24,123.93,4,8 +25,0,,0.0,0.0,0.0,0,0 +26,1,CCNC(CCOC1CCC1)(CC(=O)O)C(=O)O,259.3,0.85,95.86,3,9 +27,0,O=C(O)CCC(=O)OCCn1ccnn1.O=CO,259.22,-0.61,131.61,2,6 +28,1,CCOC(COC(C(=O)O)C(C)OCCOC)C(=O)O,294.3,-0.0,111.52,2,12 +29,1,CCC(=O)NCC(C(=O)O)C(=O)O,189.17,-0.7,103.7,3,5 +30,1,O=CCC(CC(=O)O)CC(=O)O,174.15,0.14,91.67,2,6 +31,1,CC(CC(=O)O)(C(=O)O)n1ccnn1,199.17,-0.45,105.31,2,4 +32,0,CC(=O)O.CCCC(=O)O,148.16,0.96,74.6,2,2 +33,1,O=C(O)CC1NNCC(C(=O)O)N1,189.17,-2.06,110.69,5,3 +34,1,CCCCCN(CCOCCO)C(=CC(=O)O)C(=O)O,289.33,0.54,107.3,3,12 +35,1,CC(C)(N)CC(C(=O)O)C(C=O)C(=O)O,217.22,-0.29,117.69,3,6 +36,1,CCCN(CCC(C(=O)O)C(=O)O)CC(O)C(C)CN,290.36,-0.17,124.09,4,11 +37,1,CCCCC(=O)NC(CC(=O)O)C(=O)O,217.22,0.22,103.7,3,7 +38,1,CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,5 +39,1,NCc1cccc(CCCNCCOC(COCC(=O)O)C(=O)O)c1,354.4,0.24,131.11,4,14 +40,1,CC(NCCC(=O)O)=C(N)C=CCCCCCCC(=O)O,298.38,2.22,112.65,4,12 +41,1,CC(C)C(C)(CC=O)OC(C(=O)O)C(=O)O,232.23,0.54,100.9,2,7 +42,1,CNC(C)C(C(=O)O)=C(C)C(=O)O,187.19,0.08,86.63,3,4 +43,1,NCC(CCO)N(CCCCC(CCC=O)C(=O)O)C(CN)C(=O)O,361.44,-0.74,167.18,5,16 +44,1,CCCC(C(=O)O)C(C)CC(=O)O,188.22,1.6,74.6,2,6 +45,1,CCC(C)C(C(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +46,1,CC(N)(NC(C)(CCCC(CO)CO)C(=O)O)C(=O)O,292.33,-1.05,153.11,6,10 +47,1,CCC(CCCCO)(CC(=O)O)C(C)(C)C(=O)O,260.33,2.13,94.83,3,9 +48,1,NC(=O)C(C(=O)O)C(=O)O,147.09,-1.74,117.69,3,3 +49,1,COCCOCCN(C=CC=CC(=O)O)CCC(=O)O,287.31,0.58,96.3,2,12 +50,0,O.O=C(O)CCCC(=O)O,150.13,-0.5,106.1,2,4 +51,1,CCCN(C)CC(CCC(=O)O)CC(=O)O,231.29,1.28,77.84,2,9 +52,1,CCCC(CC(=O)O)C(=O)O,160.17,0.96,74.6,2,5 +53,1,CCCC(C(=O)O)C(C)C(=O)O,174.2,1.21,74.6,2,5 +54,0,C.C=N.O=C(O)C(=O)C(=O)O,163.13,-0.37,115.52,3,2 +55,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +56,1,CCOCCC(C)(C)C(OC(CCOC)C(=O)O)C(O)C(=O)O,336.38,0.76,122.52,3,13 +57,1,CC#CCOCCCNC(=NC(CCC(=O)O)CNCC=O)C(=O)O,355.39,-0.49,137.32,4,13 +58,1,CCCC(CCCC(C)CC(=O)O)C(=O)O,230.3,2.77,74.6,2,9 +59,0,N.O=CC(C(=O)O)C(=O)O,149.1,-0.87,126.67,3,3 +60,1,CCNCCC(CCCC(=O)O)C(=O)O,217.26,0.94,86.63,3,9 +61,0,,0.0,0.0,0.0,0,0 +62,1,CCC(C)(CCCC(=O)C(=O)O)C(=O)O,216.23,1.31,91.67,2,7 +63,1,O=C=NC(CC(=O)O)CC(=O)O,173.12,-0.36,104.03,2,5 +64,1,CCC(CC1(C(N)C(=O)O)CN(C)C1)NCC(=O)O,273.33,-0.83,115.89,4,8 +65,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +66,0,O=C(O)NC1COCCCC12CCN(C(=O)O)CC2,272.3,1.19,99.1,3,1 +67,0,C.C.CC.O.O=CO.O=CO,172.22,0.88,106.1,2,0 +68,1,CC(C)C(CC(=O)O)C(=O)O,160.17,0.82,74.6,2,4 +69,1,CCC(CC(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +70,1,COC(CC(C)O)CC(C)(C(=O)O)C(=O)O,234.25,0.34,104.06,3,7 +71,1,CC(OCC(=O)O)C(=O)O,148.11,-0.44,83.83,2,4 +72,1,CCCC(=O)NCCC(C(=O)O)C(CC)C(=O)O,259.3,1.1,103.7,3,9 +73,1,CC(C=O)(CC(=O)O)C(=O)O,160.12,-0.25,91.67,2,4 +74,1,CCC(OCCOC(CC)C(COC)OCCC(=O)O)C(=O)O,336.38,1.17,111.52,2,15 +75,1,Cc1cc(CC(=O)O)c(CC(=O)O)c(C)c1CO,252.27,1.05,94.83,3,5 +76,0,CCC1N(C)S1(=O)(CC(=O)O)C(CCOC)C(=O)O,295.36,-0.02,103.91,2,8 +77,1,CCCC(C(=O)O)C(=O)O,146.14,0.57,74.6,2,4 +78,1,CC(CC(=O)O)C1(CC(=O)O)COC1,202.21,0.59,83.83,2,5 +79,0,C.O=C(O)CCCC(=O)O,148.16,0.96,74.6,2,4 +80,1,CC(N)(CCCCCCCCC(=O)O)C(CO)CC(=O)O,303.4,1.99,120.85,4,13 +81,1,NCN(C(=O)C=O)C(C(=O)O)C(=O)O,204.14,-2.53,138.0,3,5 +82,1,O=C(O)COCC(=O)CC(=O)O,176.12,-0.87,100.9,2,6 +83,1,CCCCC(C(=O)O)C(CC)(CO)C(=O)C(=O)O,260.29,0.92,111.9,3,9 +84,1,CCCCCCCCC(C)C(CC(=O)O)C(=O)O,258.36,3.55,74.6,2,11 +85,1,NCCC(CC(=O)O)C(=O)O,161.16,-0.49,100.62,3,5 +86,1,CC(C)n1cc(C(O)C(=O)O)cc1C(=O)O,227.22,0.89,99.76,3,4 +87,1,CCC(CC(=O)O)C(C)CCC(=O)O,202.25,1.99,74.6,2,7 +88,1,CCCC(C(=O)O)C(C)C(CCC(=O)O)NC(CC)CC,301.43,3.14,86.63,3,12 +89,1,CCCOC(C(=O)O)C(=O)O,162.14,-0.05,83.83,2,5 +90,1,CCC(CCC(=O)O)CCC(=O)O,188.22,1.74,74.6,2,7 +91,0,CCCNC=C(CCCOCCNC(=O)O)NCC(=O)O,303.36,0.57,119.92,5,13 +92,1,CNCCNC(=CC(=O)O)CCCC(C)CC(=O)O,272.34,1.04,98.66,4,11 +93,0,N.O=C(O)C#CC=CC(=O)O,157.12,-0.12,109.6,3,1 +94,1,CCCCCC(CC=O)C(C(=O)O)C(=O)O,230.26,1.56,91.67,2,9 +95,1,CCC(C(=O)O)C(Cn1[nH]n1C(C)=O)C(=O)O,245.23,0.09,117.32,3,6 +96,1,CC(C)C(C(=O)O)C(=O)O,146.14,0.43,74.6,2,3 +97,1,CNC=C(NC(N)=CC(=O)O)C(=O)O,201.18,-1.39,124.68,5,5 +98,1,CC(C(=O)O)C(CN)C(=O)O,161.16,-0.63,100.62,3,4 +99,1,CNCCC(C)CC(C(=O)O)C(=O)O,203.24,0.41,86.63,3,7 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..f07565af3a971502acb646356df259eb474bc6d1 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED CC(=O)O.CCOCC(=O)O +AssemblyReady CCC(CC)C(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCCC(=O)NC(C(=O)O)C1CCCC(C(=O)O)CCC1 +AssemblyReady CCC(CCCC(=O)O)C(O)C(=O)O +AssemblyReady CC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCCCNC(CC(=O)O)C(=O)O +AssemblyReady NC(=O)CCC(CCCC(=O)O)CCCC(=O)O +AssemblyReady O=C(O)NCCCC1OCCNCCCNCCN1C(=O)O +AssemblyReady CCCC(CCC(=O)O)C(N)C(=O)O +AssemblyReady CC(C)N(C)CCC(C(=O)O)C(=O)O +AssemblyReady CNC(=O)c1ccc(C)c(C)c1C(C)(CC(=O)O)C(=O)O +AssemblyReady COCCOCCNC(CN1CC(CCC(=O)O)C1)C(=O)O +INVALID +AssemblyReady CCC(C)(C(=O)O)C(CC(=O)O)OC +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCC(=CC(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCc1cc(CC(=O)O)cc(C(=O)O)c1 +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady O=C(O)CCC(O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(=O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCC1(CC(=O)O)CC1 +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCOC(=O)CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC#CCCCCNC(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady C=C(C=C(C)C(C)=C(OC)C(=O)O)C(=O)O +AssemblyReady C#CCCCCC(C)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(O)(C(=O)O)C(C)C +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady O=C(O)CCCCCC(CCC(=O)O)NCCCOCCCO +AssemblyReady CCC1CC(CO)(C(O)CCC(CCC(=O)O)(C(=O)O)C(C)C)C1 +AssemblyReady O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12 +AssemblyReady CN(CCCC(=O)O)CCCC(=O)O +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +AssemblyReady CCCCCCCCCN(CC(=O)O)CC(=O)O +AssemblyReady CCCC(C(=O)O)N(CCC)CC(=O)O +AssemblyReady CNCC(C)(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +DISCONNECTED C#N.O=C(O)CCC(=O)O +AssemblyReady CCNC(CCCCCC(=O)O)CCC(=O)O +AssemblyReady COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O +INVALID +DISCONNECTED C=C.O=C(O)CCCCCC(=O)O.O=S +AssemblyReady CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +INVALID +INVALID +AssemblyReady CCC(CC(NC(O)C(=O)O)C(C)CC)C(=O)O +AssemblyReady CC=C(CC(=O)O)C(=O)O +AssemblyReady COCOC(C(=O)O)C(=O)NN=NC(=O)O +AssemblyReady O=C(O)CCN(CCN1CCCC1)CC(=O)O +AssemblyReady O=C(O)CCCCCCC(=O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(=O)O +AssemblyReady C=C(C)C(OCCOCCC(=O)O)C(=O)O +AssemblyReady CNC(C)(CCC(C)C(=O)O)C(=O)O +AssemblyReady O=C(O)C=CCCCCC(=O)O +AssemblyReady NCCCCCCCCCCCC(C(=O)O)=C(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(NCCC(=O)O)=C1CCCCNC1 +AssemblyReady CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O +AssemblyReady CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O +AssemblyReady CCCNN(C(=O)O)C(=O)CC(C)C(=O)O +DISCONNECTED C.CCN.O=CO.O=CO +AssemblyReady CCCN(CCC(=O)O)C(CC)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady C[SH]1=C2C=1C2CCN(CCCC(=O)O)CC(=O)O +DISCONNECTED CC(CCC(=O)O)C(=O)O.O +AssemblyReady CCC(CN)CC(C(=O)O)C(=O)O +AssemblyReady CCC(CCC(=O)O)CC(=O)O +AssemblyReady CCCCCCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(=CC1=C=CN1CCC(=O)O)NOC(=O)O +AssemblyReady CN(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1 +AssemblyReady COCCOC(=CC(=O)C(=O)O)COCCOCCCCCC(=O)O +AssemblyReady O=C(O)CCOC(CCO)C(=O)C(=O)O +AssemblyReady CCOCCCCCCOCCOC(CCNCCC(=O)O)C(=O)O +AssemblyReady Cc1c(CCC(=O)C(=O)O)nnn1CCC(=O)O +DISCONNECTED CCCCNC(=O)O.O=CO +AssemblyReady O=C(O)ON(CO)C(=O)O +AssemblyReady CCC(COC)C(C)(C(=O)O)C(=O)OCC(=O)O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCOCCOC1=C(CC(=O)O)NC(=O)CCCC1 +AssemblyReady COCCOC(C(=O)O)C(C)(O)COCCOC(C)C(=O)O +AssemblyReady CCOCCCCC(CC)(C(=O)O)C(=O)O +DISCONNECTED CCCC.O=CO.O=CO +AssemblyReady CCN(CC(=O)O)C(=CC(=O)O)CCCOC +AssemblyReady CC(C)CCC(CC(=O)O)C(=O)O +AssemblyReady CCCC(N)(CN(CCCCCCN)CC(=O)O)C(=O)O +AssemblyReady CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC +DISCONNECTED CCC.O.O=CO.O=CO +AssemblyReady CCC(C)CC(=O)NC(C)CCC(CC(=O)O)CC(=O)O +AssemblyReady CCCC(C)C(=NC(=O)O)NC(=O)O +DISCONNECTED C.O=C(O)CCOC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..88d91c41d4da60dfd0222c1cc518564006158664 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s123_clean.smi @@ -0,0 +1,100 @@ +CC(=O)O.CCOCC(=O)O +CCC(CC)C(CC(=O)O)C(=O)O +CC(CCC(=O)O)C(=O)O +CCCC(=O)NC(C(=O)O)C1CCCC(C(=O)O)CCC1 +CCC(CCCC(=O)O)C(O)C(=O)O +CC(C(=O)O)C(C)(C)C(=O)O +CCCCNC(CC(=O)O)C(=O)O +NC(=O)CCC(CCCC(=O)O)CCCC(=O)O +O=C(O)NCCCC1OCCNCCCNCCN1C(=O)O +CCCC(CCC(=O)O)C(N)C(=O)O +CC(C)N(C)CCC(C(=O)O)C(=O)O +CNC(=O)c1ccc(C)c(C)c1C(C)(CC(=O)O)C(=O)O +COCCOCCNC(CN1CC(CCC(=O)O)C1)C(=O)O +INVALID +CCC(C)(C(=O)O)C(CC(=O)O)OC +INVALID +CCCC(C(=O)O)C(=O)O +C.CCC(=CC(=O)O)C(=O)O +CC(C)(CCC(=O)O)C(=O)O +INVALID +CCc1cc(CC(=O)O)cc(C(=O)O)c1 +CC(=O)O.NC(=O)C(=O)O +CC(C(=O)O)=C(C)C(=O)O +O=C(O)CCC(O)C(=O)O +N.NC(CC(=O)O)C(=O)O +CC(CCC(=O)O)C(=O)O +CCCCCC(=O)C(C(=O)O)C(=O)O +O=C(O)CCCCCC1(CC(=O)O)CC1 +CC(C(=O)O)=C(C)C(=O)O +CCOC(=O)CCC(CC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +O=C(O)NCC#CCCCCNC(=O)O +CC(C(=O)O)=C(C)C(=O)O +C=C(C=C(C)C(C)=C(OC)C(=O)O)C(=O)O +C#CCCCCC(C)=C(CC(=O)O)C(=O)O +CCC(C(=O)O)C(O)(C(=O)O)C(C)C +O=C(O)C1CC(C(=O)O)C1 +INVALID +O=C(O)CCCCCC(CCC(=O)O)NCCCOCCCO +CCC1CC(CO)(C(O)CCC(CCC(=O)O)(C(=O)O)C(C)C)C1 +O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12 +CN(CCCC(=O)O)CCCC(=O)O +CCCN(CC)C(C(=O)O)C(=O)O +CCCCCCCCCN(CC(=O)O)CC(=O)O +CCCC(C(=O)O)N(CCC)CC(=O)O +CNCC(C)(C(=O)O)C(=O)O +CC(C(=O)O)C(=O)C(=O)O +C#N.O=C(O)CCC(=O)O +CCNC(CCCCCC(=O)O)CCC(=O)O +COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O +INVALID +C=C.O=C(O)CCCCCC(=O)O.O=S +CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O +C.CCC(C(=O)O)C(=O)O +INVALID +INVALID +CCC(CC(NC(O)C(=O)O)C(C)CC)C(=O)O +CC=C(CC(=O)O)C(=O)O +COCOC(C(=O)O)C(=O)NN=NC(=O)O +O=C(O)CCN(CCN1CCCC1)CC(=O)O +O=C(O)CCCCCCC(=O)C(=O)O +CCCCC(C(=O)O)C(=O)O +C=C(C)C(OCCOCCC(=O)O)C(=O)O +CNC(C)(CCC(C)C(=O)O)C(=O)O +O=C(O)C=CCCCCC(=O)O +NCCCCCCCCCCCC(C(=O)O)=C(CCC(=O)O)C(=O)O +O=C(O)CCCCC(NCCC(=O)O)=C1CCCCNC1 +CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O +CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O +CCCNN(C(=O)O)C(=O)CC(C)C(=O)O +C.CCN.O=CO.O=CO +CCCN(CCC(=O)O)C(CC)C(=O)O +CC=C(CCC(=O)O)C(=O)O +C[SH]1=C2C=1C2CCN(CCCC(=O)O)CC(=O)O +CC(CCC(=O)O)C(=O)O.O +CCC(CN)CC(C(=O)O)C(=O)O +CCC(CCC(=O)O)CC(=O)O +CCCCCCCCC(CC(=O)O)C(=O)O +CC(=CC1=C=CN1CCC(=O)O)NOC(=O)O +CN(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1 +COCCOC(=CC(=O)C(=O)O)COCCOCCCCCC(=O)O +O=C(O)CCOC(CCO)C(=O)C(=O)O +CCOCCCCCCOCCOC(CCNCCC(=O)O)C(=O)O +Cc1c(CCC(=O)C(=O)O)nnn1CCC(=O)O +CCCCNC(=O)O.O=CO +O=C(O)ON(CO)C(=O)O +CCC(COC)C(C)(C(=O)O)C(=O)OCC(=O)O +NCC(CC(=O)O)C(=O)O +O=C(O)CCOCCOC1=C(CC(=O)O)NC(=O)CCCC1 +COCCOC(C(=O)O)C(C)(O)COCCOC(C)C(=O)O +CCOCCCCC(CC)(C(=O)O)C(=O)O +CCCC.O=CO.O=CO +CCN(CC(=O)O)C(=CC(=O)O)CCCOC +CC(C)CCC(CC(=O)O)C(=O)O +CCCC(N)(CN(CCCCCCN)CC(=O)O)C(=O)O +CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC +CCC.O.O=CO.O=CO +CCC(C)CC(=O)NC(C)CCC(CC(=O)O)CC(=O)O +CCCC(C)C(=NC(=O)O)NC(=O)O +C.O=C(O)CCOC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..ac79a0a1a608c25a1928a882a931af8f8d83acfc --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady C=C(CCCCCOC)NC(=C(O)CC)C(C(=O)O)C(=O)O +AssemblyReady CC(C)CC(CO)C(CC(=O)O)CC(=O)O +DISCONNECTED C.C=CNC(=O)O.O=CO +INVALID +AssemblyReady CCC(=O)OCC(CC(O)(CO)C(=O)O)OCC(=O)O +AssemblyReady CCCCCCCC1(CCNC(=O)C(=O)O)CC(C(=O)O)C1 +AssemblyReady O=C(O)C(=O)CCCC(=O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCNC(=O)O.O=CO +AssemblyReady CCCCN(CC)C(C(=O)O)C(=O)O +AssemblyReady CN(CCC(=O)O)CC(=O)O +AssemblyReady CCCCC(CO)N(C(=O)O)C(=O)O +AssemblyReady CCCC1=C(C(OCCOCC(OCCOC)C(=O)O)C(=O)O)O1 +AssemblyReady CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)CC(CO)C(=O)O +DISCONNECTED CC(CC(=O)O)C(=O)O.O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CCCC(=O)N(C)CCCC(COCCOCCC(=O)O)CC(=O)O +AssemblyReady CCCCC(C=O)=C(OCC(=O)O)C(=O)O +DISCONNECTED CCNCC(=O)O.O=CO +AssemblyReady O=C(O)CCCCCCC(=O)O +AssemblyReady CC(C)OCCCC(C(=O)O)C(=O)O +AssemblyReady CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO +AssemblyReady O=C(O)CCOCCCCCCCOCCOC(CO)CCC(=O)O +INVALID +AssemblyReady CCNC(CC(=O)O)=C1CCCC(CO)(CC(=O)O)CCC1 +AssemblyReady O=C(O)CCCCCOCCC(=O)CC(=O)O +AssemblyReady CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O +AssemblyReady CCCCC(NC(=O)CCC(=O)NCCC=O)C(CC(=O)O)C(=O)O +AssemblyReady CCC(C=CC(=O)O)=C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCOCCCCCCOCCC(OCCC(=O)O)C(=O)O +AssemblyReady CCOCC(CCOC(=O)O)C(=O)O +AssemblyReady Cc1c(OCCOC(C)C(=O)O)cc2ccccc2c1OCC(=O)O +AssemblyReady CC(C)N(C)C(C(=O)O)C(=O)O +DISCONNECTED COCCNC(=O)COOCC(=O)O.O=CO +AssemblyReady CCC(C)(C)NCCCC(C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(O)(O)C(=O)O +AssemblyReady CC(C=O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)CC(=O)C(=O)O +AssemblyReady CCNC(COCCOCC(N)C(=O)O)CC(=O)O +DISCONNECTED CC(=O)C(=O)O.CC(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CCN(CC)C(C(=O)O)=C(C(=O)O)c1cccc(CNC)c1 +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CC(=NCCC(=O)O)NC(C)CC(=O)O +AssemblyReady CCCCCC(O)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(CCOCCCN1CC1)CC(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O +AssemblyReady CCCOC(CC)=C(C)C(CCC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady COC(C(=O)O)C(CC(=O)O)C(C)C +AssemblyReady CC(C)(CC(=O)O)CC(=O)O +AssemblyReady CCCCCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(O)C(CC(=O)O)C(=O)O +AssemblyReady COCCCCCCNCCC(C)(C(=O)O)C(=O)O +AssemblyReady COCCNC(C)OCCOC(COCC(=O)O)(C(=O)O)C(C)OC +AssemblyReady CCCN(C(=O)O)N(C(=O)O)C1CCCC1 +AssemblyReady O=C(O)NCCCCC(O)C(=O)O +AssemblyReady CC(CCNC(=O)O)C(=O)O +AssemblyReady CC(C)(O)C(CN1CCC(C(=O)O)CC1)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CC.O=CO.O=CO +AssemblyReady COCC(O)CN(CCCCCC(=O)O)C(C)OCCC(=O)O +AssemblyReady CCCCC(CCCC(=O)O)CC(=O)O +AssemblyReady CC(=O)CCOC(=O)C(CC(=O)O)C(=O)O +AssemblyReady CCC(OC(=O)CC(N)C(=O)O)C(=O)O +INVALID +AssemblyReady CNC(C(=O)O)C(C)C(C)C(=O)O +AssemblyReady CC(=O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1 +AssemblyReady CCCCC(NC(C)=CC(O)C(=O)O)C(CCC)CCOCC(=O)O +AssemblyReady CCCCCC(C(=O)O)C(=O)O +AssemblyReady CCOCCOCCN(C)C1(C(=O)O)CCN(CCCC(=O)O)CC1 +AssemblyReady CCN(CCC(=O)O)C(=C(OC)OCC(=O)O)C(C)(C)CC +AssemblyReady CCCCC(C(=O)O)(C(=O)O)C(O)C=O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(C)(C(=O)O)C(=O)O.O +AssemblyReady CCCN(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED CCCNCCOC(=O)O.O=CC(=O)O +AssemblyReady CC=C(CNC)C(C)(CC(=O)O)CC(=O)O +DISCONNECTED CCNN(C)CCOC(=O)O.O=CO +AssemblyReady O=C(O)C(CCCCCCOCCO)C(=O)O +AssemblyReady CCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +DISCONNECTED C.NC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O +AssemblyReady COC(C)=C(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(C(=O)O)C1CCC1 +AssemblyReady CCN(CC)C(C)=C(C(=O)C(=O)O)C(N)C(=O)O +AssemblyReady CCCCC(NC(=O)C(=O)O)C(=O)O +AssemblyReady CCOCCOC(OC(=O)O)C(CCC(=O)O)OC +INVALID +AssemblyReady CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(CCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCN(CC(=O)O)CC(=O)NCCCCCCCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..8ca995596f94af58df5e33f4ba0f16bdfa2d8b90 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s42_clean.smi @@ -0,0 +1,100 @@ +C=C(CCCCCOC)NC(=C(O)CC)C(C(=O)O)C(=O)O +CC(C)CC(CO)C(CC(=O)O)CC(=O)O +C.C=CNC(=O)O.O=CO +INVALID +CCC(=O)OCC(CC(O)(CO)C(=O)O)OCC(=O)O +CCCCCCCC1(CCNC(=O)C(=O)O)CC(C(=O)O)C1 +O=C(O)C(=O)CCCC(=O)C(=O)O +CCCC(C(=O)O)C(=O)O +C.CCNC(=O)O.O=CO +CCCCN(CC)C(C(=O)O)C(=O)O +CN(CCC(=O)O)CC(=O)O +CCCCC(CO)N(C(=O)O)C(=O)O +CCCC1=C(C(OCCOCC(OCCOC)C(=O)O)C(=O)O)O1 +CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O +CCC(C(=O)O)C(C)CC(CO)C(=O)O +CC(CC(=O)O)C(=O)O.O +NC(=O)C(C(=O)O)C(=O)O +CCC(C)(C(=O)O)C(=O)O +CCCC(=O)N(C)CCCC(COCCOCCC(=O)O)CC(=O)O +CCCCC(C=O)=C(OCC(=O)O)C(=O)O +CCNCC(=O)O.O=CO +O=C(O)CCCCCCC(=O)O +CC(C)OCCCC(C(=O)O)C(=O)O +CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO +O=C(O)CCOCCCCCCCOCCOC(CO)CCC(=O)O +INVALID +CCNC(CC(=O)O)=C1CCCC(CO)(CC(=O)O)CCC1 +O=C(O)CCCCCOCCC(=O)CC(=O)O +CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O +CCCCC(NC(=O)CCC(=O)NCCC=O)C(CC(=O)O)C(=O)O +CCC(C=CC(=O)O)=C(C)C(=O)O +O=C(O)NCCO.O=CO +CCOCCCCCCOCCC(OCCC(=O)O)C(=O)O +CCOCC(CCOC(=O)O)C(=O)O +Cc1c(OCCOC(C)C(=O)O)cc2ccccc2c1OCC(=O)O +CC(C)N(C)C(C(=O)O)C(=O)O +COCCNC(=O)COOCC(=O)O.O=CO +CCC(C)(C)NCCCC(C(=O)O)C(=O)O +CCC(CC(=O)O)C(O)(O)C(=O)O +CC(C=O)C(CC(=O)O)C(=O)O +O=C(O)CCC(CO)CC(=O)C(=O)O +CCNC(COCCOCC(N)C(=O)O)CC(=O)O +CC(=O)C(=O)O.CC(=O)O +CCCCC(=O)O.O=CO +CCN(CC)C(C(=O)O)=C(C(=O)O)c1cccc(CNC)c1 +C.CC(CC(=O)O)C(=O)O +CC(=NCCC(=O)O)NC(C)CC(=O)O +CCCCCC(O)(CC(=O)O)C(=O)O +O=C(O)CC(CCOCCCN1CC1)CC(=O)O +CC(=O)O.CCCC(=O)O +CCCOC(CC)=C(C)C(CCC(=O)O)C(=O)O +CC(C)C(C(=O)O)C(=O)O +COC(C(=O)O)C(CC(=O)O)C(C)C +CC(C)(CC(=O)O)CC(=O)O +CCCCCCCC(CC(=O)O)C(=O)O +CC(O)C(CC(=O)O)C(=O)O +COCCCCCCNCCC(C)(C(=O)O)C(=O)O +COCCNC(C)OCCOC(COCC(=O)O)(C(=O)O)C(C)OC +CCCN(C(=O)O)N(C(=O)O)C1CCCC1 +O=C(O)NCCCCC(O)C(=O)O +CC(CCNC(=O)O)C(=O)O +CC(C)(O)C(CN1CCC(C(=O)O)CC1)C(=O)O +CC(C)C(CC(=O)O)C(=O)O +CC.CC.O=CO.O=CO +COCC(O)CN(CCCCCC(=O)O)C(C)OCCC(=O)O +CCCCC(CCCC(=O)O)CC(=O)O +CC(=O)CCOC(=O)C(CC(=O)O)C(=O)O +CCC(OC(=O)CC(N)C(=O)O)C(=O)O +INVALID +CNC(C(=O)O)C(C)C(C)C(=O)O +CC(=O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1 +CCCCC(NC(C)=CC(O)C(=O)O)C(CCC)CCOCC(=O)O +CCCCCC(C(=O)O)C(=O)O +CCOCCOCCN(C)C1(C(=O)O)CCN(CCCC(=O)O)CC1 +CCN(CCC(=O)O)C(=C(OC)OCC(=O)O)C(C)(C)CC +CCCCC(C(=O)O)(C(=O)O)C(O)C=O +CCC(C)(C(=O)O)C(=O)O +CC(C)(C(=O)O)C(=O)O.O +CCCN(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C +CC(C)C(C(=O)O)C(=O)O +CCCNCCOC(=O)O.O=CC(=O)O +CC=C(CNC)C(C)(CC(=O)O)CC(=O)O +CCNN(C)CCOC(=O)O.O=CO +O=C(O)C(CCCCCCOCCO)C(=O)O +CCCCCCC(C(=O)O)C(=O)O +CC(CC(=O)O)CC(=O)O +C.NC(CC(=O)O)C(=O)O +CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O +COC(C)=C(CCC(=O)O)C(=O)O +O=C(O)C(C(=O)O)C1CCC1 +CCN(CC)C(C)=C(C(=O)C(=O)O)C(N)C(=O)O +CCCCC(NC(=O)C(=O)O)C(=O)O +CCOCCOC(OC(=O)O)C(CCC(=O)O)OC +INVALID +CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O +INVALID +CCC(CCC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +CCN(CC(=O)O)CC(=O)NCCCCCCCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..3dd2739d6163c776e3e29dbbdcf37f155749a392 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCOCCCCCC(=CN)COCC1(CC(C(=O)O)C(=O)O)CC1 +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +AssemblyReady CCN(CC)C(C)=CC(C)=C(C(=O)O)C(=O)O +AssemblyReady CC(C)(C(=O)O)N(CC(N)=O)CC(=O)O +INVALID +AssemblyReady CCC(O)(O)CCC(CC(C)CCCC(=O)O)C(=O)O +AssemblyReady CCC(CCC(=O)O)C(=O)O +AssemblyReady CCOCCOCCC(CCO)C(C=CCOCC(=O)O)OC(=O)O +AssemblyReady CCCCN(CC(=O)O)CC(=O)O +AssemblyReady C#CCCCNC(=C)CCOc1cccc(CC(=O)O)c1CC(=O)O +AssemblyReady CC(C(=O)O)N(C)CC(=O)O +AssemblyReady O=C(O)CCCOCCOCCC(O)C(=O)O +AssemblyReady CC(C)CCC(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady C=C(NN=C(C(=O)O)C1=CCC1)NC(=O)CC(=O)O +AssemblyReady CC(CCN(CC(=O)O)C(C)CO)C(=O)O +AssemblyReady CCNC(=O)C(CCCCC(=O)O)C(=O)O +AssemblyReady COC(C)(CCCC(C)C(O)C(=O)O)CC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CCC(=O)O)C(C)OCC(=O)O +AssemblyReady CCCC(CC)N(C)N=NC(C(=O)O)C(=O)O +AssemblyReady CCCOC(C(=O)O)C(=O)O +AssemblyReady CCOCc1occ(C(=O)O)c1OCC(=O)O +AssemblyReady CC(C)C1CC(CC(=O)C(=O)O)(C(=O)O)C1 +INVALID +AssemblyReady CCCC(N)=C(CCCCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC(C)C(C(=O)O)=C(C)O)(OC)C(=O)O +AssemblyReady COC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO +AssemblyReady CCCCCCC(C(=O)O)C(=O)O +AssemblyReady O=CCC(CC(=O)O)CC(=O)O +AssemblyReady C=CN(C=N)C(C)=C(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O +AssemblyReady O=C(O)NC1CN(C(=O)O)CCN1 +AssemblyReady COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +AssemblyReady O=C(O)CCC1(O)CCC(C(=O)O)CC1 +AssemblyReady CCOCC(O)=C(C=O)CNCCC(C(=O)O)C(=O)O +AssemblyReady CCCCC(=O)NC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady Cc1ccc(CC(COCC(=O)O)(C(=O)O)C(=O)NCCCO)nn1 +AssemblyReady CCCC1CN(CC(=O)O)CCC1NCCCCC(=O)O +AssemblyReady CC(CC=O)N(CC(=O)O)C(C)CC(=O)O +AssemblyReady Cc1cc(C(=O)O)c(C(=O)O)n1C +AssemblyReady C=C(N)COCCOCC(OCCN(CC)C(CN)C(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)N(C)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(COCCC(CC)C(=O)O)OC(CO)C(=O)O +AssemblyReady O=C(O)CCCCCCCCCCCCC(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady COCCOCCCN(C)CCC(CC(=O)O)C(=O)O +DISCONNECTED C.O=C(O)CCCC(=O)O +AssemblyReady CCCN(CCC(=O)O)C1CC(C(=O)O)C1 +AssemblyReady CC(CCCC(=O)O)C(=O)O +DISCONNECTED C.CCC.O=C(O)CCC(=O)O +DISCONNECTED CCC(=O)O.O=C(O)CCO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady COCCOCCC(OC(CCOC)C(=O)O)C(C)(C)C(=O)O +AssemblyReady COCCNCC(C#CCCCCCN)(CCC(=O)O)CCC(=O)O +AssemblyReady CCCCC(CCCC(=O)O)CCC(=O)O +DISCONNECTED C.O=C(O)C(CO)C(=O)O +AssemblyReady CCCCCC(NC(C)C(=O)O)C(=O)O +AssemblyReady NCCC1CC2CCN1CCC(OC(=O)O)(C(=O)O)CCO2 +AssemblyReady NC(CCCC1(C(=O)O)CCC1)C(=O)O +AssemblyReady CN(N=O)C(C)(C(=O)O)C(=O)O +AssemblyReady CCCCCCC(C)(C)C(CC(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCOCCOC(=CC(=O)O)NCCCC(=O)O +AssemblyReady O=C(O)CCC(=O)CC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(CO)CC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(O)C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(=O)CCN(CCCCCCC(=O)O)CCC(=O)O +AssemblyReady O=C(O)CCC(=CCOc1ccccc1)C(=O)O +AssemblyReady CC(C)CNC(CCC=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady CN(CC(=O)O)C1(CC(=O)O)CCC1 +DISCONNECTED C.O=C(O)CCCC(=O)O +AssemblyReady CC(NCCCCC(O)CCCCNCC(=O)O)C(=O)O +AssemblyReady CCCCC(=O)NC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady CCCCN(CCCC(=O)O)CCC(=O)C(=O)O +AssemblyReady CCCC(=CC(=O)O)CCOCCOCC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(C)NC(CCCCC(=O)O)C(=O)O +AssemblyReady CCN(CC(=O)O)C(C)CCC(=O)O +AssemblyReady CCCNC(CCOCC(O)=C(C)C(=O)O)CCC(=O)O +AssemblyReady CC(C)(N)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCCC(=O)O)C(=O)O +AssemblyReady CCCCC(CCC(CN(C)C)C(NC)C(=O)O)C(=O)O +AssemblyReady CCN=C1OC(C(=O)COC)=C(C(=O)O)C1C(=O)O +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CC(C)(CCCN)CCC(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(Cc1cc(C)[nH]n1)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CCN(C(=O)C(=O)O)C(C)CC(=O)O +DISCONNECTED C.CN.O=C(O)CCC(=O)O +AssemblyReady CCCCC(=O)CC(C(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..ae8a8372c8f3f327a9f3c5b1ffa105547670d158 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_guid_s456_clean.smi @@ -0,0 +1,100 @@ +INVALID +CCOCCCCCC(=CN)COCC1(CC(C(=O)O)C(=O)O)CC1 +O=C(O)C1CC(C(=O)O)C1 +CCN(CC)C(C)=CC(C)=C(C(=O)O)C(=O)O +CC(C)(C(=O)O)N(CC(N)=O)CC(=O)O +INVALID +CCC(O)(O)CCC(CC(C)CCCC(=O)O)C(=O)O +CCC(CCC(=O)O)C(=O)O +CCOCCOCCC(CCO)C(C=CCOCC(=O)O)OC(=O)O +CCCCN(CC(=O)O)CC(=O)O +C#CCCCNC(=C)CCOc1cccc(CC(=O)O)c1CC(=O)O +CC(C(=O)O)N(C)CC(=O)O +O=C(O)CCCOCCOCCC(O)C(=O)O +CC(C)CCC(C(=O)O)C(=O)O +CC(C(=O)O)=C(C)C(=O)O +C=C(NN=C(C(=O)O)C1=CCC1)NC(=O)CC(=O)O +CC(CCN(CC(=O)O)C(C)CO)C(=O)O +CCNC(=O)C(CCCCC(=O)O)C(=O)O +COC(C)(CCCC(C)C(O)C(=O)O)CC(=O)O +CCC(CC(=O)O)C(=O)O +CCC(CC)(CCC(=O)O)C(C)OCC(=O)O +CCCC(CC)N(C)N=NC(C(=O)O)C(=O)O +CCCOC(C(=O)O)C(=O)O +CCOCc1occ(C(=O)O)c1OCC(=O)O +CC(C)C1CC(CC(=O)C(=O)O)(C(=O)O)C1 +INVALID +CCCC(N)=C(CCCCC(=O)O)CCC(=O)O +CCC(CC(C)C(C(=O)O)=C(C)O)(OC)C(=O)O +COC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO +CCCCCCC(C(=O)O)C(=O)O +O=CCC(CC(=O)O)CC(=O)O +C=CN(C=N)C(C)=C(C(=O)O)C(=O)O +CC(=O)O.CCCC(=O)O +O=C(O)NC1CN(C(=O)O)CCN1 +COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +O=C(O)CCC1(O)CCC(C(=O)O)CC1 +CCOCC(O)=C(C=O)CNCCC(C(=O)O)C(=O)O +CCCCC(=O)NC(CC(=O)O)C(=O)O +CCC(CC)(CC(=O)O)C(=O)O +Cc1ccc(CC(COCC(=O)O)(C(=O)O)C(=O)NCCCO)nn1 +CCCC1CN(CC(=O)O)CCC1NCCCCC(=O)O +CC(CC=O)N(CC(=O)O)C(C)CC(=O)O +Cc1cc(C(=O)O)c(C(=O)O)n1C +C=C(N)COCCOCC(OCCN(CC)C(CN)C(=O)O)C(=O)O +CC(C)C(C(=O)O)N(C)CC(=O)O +CCC(C)C(C(=O)O)C(=O)O +CCC(COCCC(CC)C(=O)O)OC(CO)C(=O)O +O=C(O)CCCCCCCCCCCCC(=O)O +NC(=O)C(C(=O)O)C(=O)O +COCCOCCCN(C)CCC(CC(=O)O)C(=O)O +C.O=C(O)CCCC(=O)O +CCCN(CCC(=O)O)C1CC(C(=O)O)C1 +CC(CCCC(=O)O)C(=O)O +C.CCC.O=C(O)CCC(=O)O +CCC(=O)O.O=C(O)CCO +CCC(CC(=O)O)C(=O)O +COCCOCCC(OC(CCOC)C(=O)O)C(C)(C)C(=O)O +COCCNCC(C#CCCCCCN)(CCC(=O)O)CCC(=O)O +CCCCC(CCCC(=O)O)CCC(=O)O +C.O=C(O)C(CO)C(=O)O +CCCCCC(NC(C)C(=O)O)C(=O)O +NCCC1CC2CCN1CCC(OC(=O)O)(C(=O)O)CCO2 +NC(CCCC1(C(=O)O)CCC1)C(=O)O +CN(N=O)C(C)(C(=O)O)C(=O)O +CCCCCCC(C)(C)C(CC(=O)O)=C(C)C(=O)O +CCC(CC(=O)O)C(=O)O +CCCOCCOC(=CC(=O)O)NCCCC(=O)O +O=C(O)CCC(=O)CC(=O)O +CC(C)C(CC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +CCCCCC(CO)CC(C(=O)O)C(=O)O +O=C(O)C1CC(C(=O)O)C1 +INVALID +CC(O)C(CC(=O)O)C(=O)O +CCOCC(=O)CCN(CCCCCCC(=O)O)CCC(=O)O +O=C(O)CCC(=CCOc1ccccc1)C(=O)O +CC(C)CNC(CCC=O)C(CC(=O)O)CC(=O)O +CCCC(C(=O)O)C(=O)O +CN(CC(=O)O)C1(CC(=O)O)CCC1 +C.O=C(O)CCCC(=O)O +CC(NCCCCC(O)CCCCNCC(=O)O)C(=O)O +CCCCC(=O)NC(C(=O)O)C(=O)O +O=C(O)CCCC(=O)CC(=O)O +CCCCN(CCCC(=O)O)CCC(=O)C(=O)O +CCCC(=CC(=O)O)CCOCCOCC(=O)O +NCCC(CC(=O)O)C(=O)O +CC(C)(C)NC(CCCCC(=O)O)C(=O)O +CCN(CC(=O)O)C(C)CCC(=O)O +CCCNC(CCOCC(O)=C(C)C(=O)O)CCC(=O)O +CC(C)(N)C(C(=O)O)C(=O)O +CCC(CCCCC(=O)O)C(=O)O +CCCCC(CCC(CN(C)C)C(NC)C(=O)O)C(=O)O +CCN=C1OC(C(=O)COC)=C(C(=O)O)C1C(=O)O +NC(CCC(=O)O)CC(=O)O +CC(C)(CCCN)CCC(C(=O)O)C(=O)O +CCC(C(=O)O)C(Cc1cc(C)[nH]n1)C(=O)O +CCC(C)(C(=O)O)C(=O)O +CCN(C(=O)C(=O)O)C(C)CC(=O)O +C.CN.O=C(O)CCC(=O)O +CCCCC(=O)CC(C(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..eb20e0491223933b9805adf81a2c6974bc0b6dad --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s123.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +Valid CCC(CC)CCCC(C)O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CC(N)C(C)C(C)CO +DISCONNECTED CCNCC(O)=COO.CO +INVALID +DISCONNECTED C.C=O.COCCCCNC(C)=O.NCCC1CCN1 +DISCONNECTED C.C.C.C.CCCNC.CCCNCO +DISCONNECTED C.C.C=C=O.C=CCOO +DISCONNECTED C.CCCC.CCCN.O +DISCONNECTED C.CCCOC(C)=COC +DISCONNECTED C.C=CC.CCCCC.O +DISCONNECTED C.C.C.C.C.C.C=C(C)C +DISCONNECTED C.C.C#CCOC.C=C1C=COCC1 +DISCONNECTED CC1CCC1C.CCNN=NN(C)CC +INVALID +INVALID +DISCONNECTED C.C.C.C=C.CC.COC +INVALID +INVALID +INVALID +DISCONNECTED C.C#CN.C=CNC.OCCC=NOCO +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCCC.CCOCCOCCOCCOC +INVALID +INVALID +DISCONNECTED C.C.C.CCCO.O.O=O +DISCONNECTED C.C.C.CC.CC.CNC +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CCC.CCC(C)CO.N +INVALID +INVALID +INVALID +DISCONNECTED C.C.C1CCC2(C1)CO2.N +INVALID +DISCONNECTED C.C#C.CC(C)O.CNCC(C)n1ccnn1 +DISCONNECTED C=C(C=C(OC)C(=C)OO)NC.CC +INVALID +INVALID +DISCONNECTED C.CC.CCCC.NCOCCCO +DISCONNECTED CCC(N)=O.CCCO.CO.O +INVALID +INVALID +DISCONNECTED CCC=O.CCCCCC1CC1(C)CC(=O)NCC +DISCONNECTED C.CCCCOCCOC.COCCO +DISCONNECTED C.CCC.CCC1OCCOC(C)OC1C +DISCONNECTED C.C.C.CC1(C)CC1O.O +INVALID +DISCONNECTED C.CC=CCCCOC.CO +INVALID +DISCONNECTED C.C.C=NC.CCCCO.O +INVALID +DISCONNECTED CCN.CNCCC(C)OC.N +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C=NCC(OC)C(C)CCNC.CC +INVALID +DISCONNECTED C.CC1CN(C=O)CCN1C.CCOCC.CO +DISCONNECTED C.CC.CCCON(C)C.N +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CC.CCC1(C)CN2CN3CC21CC3=O +DISCONNECTED C.CCCNCC.CCN +INVALID +DISCONNECTED C.CCCCC(CC=O)NN=O.O +Valid CCCC1CC1CN1CC2=C(CCCCNC(O)C1)CC2 +INVALID +DISCONNECTED C.CCCC.CCCOC +INVALID +DISCONNECTED CCC(=O)N(C)C(C)C(O)CO.CN +DISCONNECTED C.C.C.CC.CCC=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s123_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s123_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..708cc601b3413585c36629de6a69a42f272a5e4a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s123_clean.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +INVALID +INVALID +INVALID +CCC(CC)CCCC(C)O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.CC(N)C(C)C(C)CO +CCNCC(O)=COO.CO +INVALID +C.C=O.COCCCCNC(C)=O.NCCC1CCN1 +C.C.C.C.CCCNC.CCCNCO +C.C.C=C=O.C=CCOO +C.CCCC.CCCN.O +C.CCCOC(C)=COC +C.C=CC.CCCCC.O +C.C.C.C.C.C.C=C(C)C +C.C.C#CCOC.C=C1C=COCC1 +CC1CCC1C.CCNN=NN(C)CC +INVALID +INVALID +C.C.C.C=C.CC.COC +INVALID +INVALID +INVALID +C.C#CN.C=CNC.OCCC=NOCO +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.CCCC.CCOCCOCCOCCOC +INVALID +INVALID +C.C.C.CCCO.O.O=O +C.C.C.CC.CC.CNC +INVALID +INVALID +INVALID +INVALID +INVALID +CCC.CCC(C)CO.N +INVALID +INVALID +INVALID +C.C.C1CCC2(C1)CO2.N +INVALID +C.C#C.CC(C)O.CNCC(C)n1ccnn1 +C=C(C=C(OC)C(=C)OO)NC.CC +INVALID +INVALID +C.CC.CCCC.NCOCCCO +CCC(N)=O.CCCO.CO.O +INVALID +INVALID +CCC=O.CCCCCC1CC1(C)CC(=O)NCC +C.CCCCOCCOC.COCCO +C.CCC.CCC1OCCOC(C)OC1C +C.C.C.CC1(C)CC1O.O +INVALID +C.CC=CCCCOC.CO +INVALID +C.C.C=NC.CCCCO.O +INVALID +CCN.CNCCC(C)OC.N +INVALID +INVALID +INVALID +INVALID +C.C=NCC(OC)C(C)CCNC.CC +INVALID +C.CC1CN(C=O)CCN1C.CCOCC.CO +C.CC.CCCON(C)C.N +INVALID +INVALID +INVALID +INVALID +INVALID +C.CC.CCC1(C)CN2CN3CC21CC3=O +C.CCCNCC.CCN +INVALID +C.CCCCC(CC=O)NN=O.O +CCCC1CC1CN1CC2=C(CCCCNC(O)C1)CC2 +INVALID +C.CCCC.CCCOC +INVALID +CCC(=O)N(C)C(C)C(O)CO.CN +C.C.C.CC.CCC=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..cf52560000461eec387a4252f3120fdd1b87a37e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s42.smi @@ -0,0 +1,100 @@ +INVALID +DISCONNECTED C.CCCCCCCCCC(CO)OC.O +DISCONNECTED C.C.CC.CN.O=CCO +DISCONNECTED C.C.C=CC=CC=CCO.CC1=NC1 +Valid COCCON1COc2cc(ccc2OC)C(CN)O1 +INVALID +INVALID +DISCONNECTED C.C=CCC1CNC(=C)C1 +DISCONNECTED C.C.C.CC=CCNCC +INVALID +DISCONNECTED C.C=CNCCCCN.N=N +INVALID +INVALID +INVALID +Valid C#CCNC(=O)CCC1(CCCC)CC1 +INVALID +DISCONNECTED C.C.C=O.CC.O=CCO +DISCONNECTED C.CC1CN1C.CCC.O +INVALID +INVALID +DISCONNECTED C.C.C.CCC(N)=O.CO +DISCONNECTED C.C.C.CC(C)C.CCCN.O +DISCONNECTED CCCNOCC.CCNCO.N=O +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C=COCCCCCCN.CCCCC=O.N +INVALID +INVALID +DISCONNECTED C.C1CCCC2CCCCC2CC1 +Valid CC1CCNC2(N)CCC12 +Valid CCOCCCCCCOC(=O)C(CCO)OCCOCC +INVALID +INVALID +DISCONNECTED CC.CC=O.CCCCC.CN +DISCONNECTED C.C=C1C2CCCOCCOCC2N1C.CC +DISCONNECTED C.C.CC12CC1CN2C=O.CC=O.CCO +DISCONNECTED C.C.CCC.CCCN(C)CC.O +DISCONNECTED C.C.CCC.CCCC(C)=O.N +DISCONNECTED COC.O=CNCCCCCCCO +DISCONNECTED CCCC1=C(O)C(C)C(C)CC1.CCCCC.CN +DISCONNECTED CCCCN.CO.O=CO +DISCONNECTED CC.CCCCC(C)OO +DISCONNECTED C.CCCCCCCc1c[nH][nH]1.CNOCCCOCCO +INVALID +INVALID +DISCONNECTED C.CCCCCCCNC(O)CCC +INVALID +DISCONNECTED C.CC.CCCO.CNC +DISCONNECTED CC(C)CCC=C(CO)C(C)C.CNCCNC +DISCONNECTED C.CC.CCCCC.N.N +DISCONNECTED C.C=NNCCCOC1(O)CC12CO2 +DISCONNECTED CCC(=O)CC=C(N)CC.O +INVALID +INVALID +Valid CCCCCOC1C2COCCC(CCCCC)C21 +INVALID +DISCONNECTED C#CC(O)=C(O)CCCCOCCN.CO +DISCONNECTED CC.CC.CCCCCCNN.O +DISCONNECTED C.C.C.CCC.CNC.O.O +INVALID +DISCONNECTED C.CCC.CCCNC.N.O +DISCONNECTED CC.CCC.CCC.N.O +DISCONNECTED C.CCC(O)CCOCCOCCOCCN.CCC1CC1=O +DISCONNECTED C.C.C=CC(=CC(=C)CCNC)CCC +INVALID +DISCONNECTED C=C.C=CC(=C)N(N)C(=O)CCOCN +INVALID +DISCONNECTED C.C.COOCCCNCC(C)C +INVALID +INVALID +DISCONNECTED C.CCCCC(=O)N1CC1CC +INVALID +INVALID +INVALID +DISCONNECTED C.C.C.CCC.CCOC +DISCONNECTED C.C.CCNNNC.N.O +INVALID +INVALID +Valid CCCCCC1CCCCC(=O)N1OC +INVALID +DISCONNECTED CC.CCC=CC1(C(=O)OC)CN1.N +INVALID +INVALID +DISCONNECTED C.C.C.CC.CCC(C)C +DISCONNECTED C.CCC.N.NC(N)O.O +DISCONNECTED CCCCCCCCCC=O.NOCCOCCO +INVALID +DISCONNECTED C.C=NCCC.CC.CCC +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C.C=C(C)N=NN.CCC +INVALID +INVALID +Valid CN1CCN(C)C2(Cc3nnn4c3C(=O)C(C)(CC4)C2)C1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s42_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s42_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..7cd18a0efe3a32f15cf2e636bec42a170de76372 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s42_clean.smi @@ -0,0 +1,100 @@ +INVALID +C.CCCCCCCCCC(CO)OC.O +C.C.CC.CN.O=CCO +C.C.C=CC=CC=CCO.CC1=NC1 +COCCON1COc2cc(ccc2OC)C(CN)O1 +INVALID +INVALID +C.C=CCC1CNC(=C)C1 +C.C.C.CC=CCNCC +INVALID +C.C=CNCCCCN.N=N +INVALID +INVALID +INVALID +C#CCNC(=O)CCC1(CCCC)CC1 +INVALID +C.C.C=O.CC.O=CCO +C.CC1CN1C.CCC.O +INVALID +INVALID +C.C.C.CCC(N)=O.CO +C.C.C.CC(C)C.CCCN.O +CCCNOCC.CCNCO.N=O +INVALID +INVALID +INVALID +INVALID +C=COCCCCCCN.CCCCC=O.N +INVALID +INVALID +C.C1CCCC2CCCCC2CC1 +CC1CCNC2(N)CCC12 +CCOCCCCCCOC(=O)C(CCO)OCCOCC +INVALID +INVALID +CC.CC=O.CCCCC.CN +C.C=C1C2CCCOCCOCC2N1C.CC +C.C.CC12CC1CN2C=O.CC=O.CCO +C.C.CCC.CCCN(C)CC.O +C.C.CCC.CCCC(C)=O.N +COC.O=CNCCCCCCCO +CCCC1=C(O)C(C)C(C)CC1.CCCCC.CN +CCCCN.CO.O=CO +CC.CCCCC(C)OO +C.CCCCCCCc1c[nH][nH]1.CNOCCCOCCO +INVALID +INVALID +C.CCCCCCCNC(O)CCC +INVALID +C.CC.CCCO.CNC +CC(C)CCC=C(CO)C(C)C.CNCCNC +C.CC.CCCCC.N.N +C.C=NNCCCOC1(O)CC12CO2 +CCC(=O)CC=C(N)CC.O +INVALID +INVALID +CCCCCOC1C2COCCC(CCCCC)C21 +INVALID +C#CC(O)=C(O)CCCCOCCN.CO +CC.CC.CCCCCCNN.O +C.C.C.CCC.CNC.O.O +INVALID +C.CCC.CCCNC.N.O +CC.CCC.CCC.N.O +C.CCC(O)CCOCCOCCOCCN.CCC1CC1=O +C.C.C=CC(=CC(=C)CCNC)CCC +INVALID +C=C.C=CC(=C)N(N)C(=O)CCOCN +INVALID +C.C.COOCCCNCC(C)C +INVALID +INVALID +C.CCCCC(=O)N1CC1CC +INVALID +INVALID +INVALID +C.C.C.CCC.CCOC +C.C.CCNNNC.N.O +INVALID +INVALID +CCCCCC1CCCCC(=O)N1OC +INVALID +CC.CCC=CC1(C(=O)OC)CN1.N +INVALID +INVALID +C.C.C.CC.CCC(C)C +C.CCC.N.NC(N)O.O +CCCCCCCCCC=O.NOCCOCCO +INVALID +C.C=NCCC.CC.CCC +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.C.C=C(C)N=NN.CCC +INVALID +INVALID +CN1CCN(C)C2(Cc3nnn4c3C(=O)C(C)(CC4)C2)C1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..8cae786bbb2e4c0c7fcc84ea3e1264ea0746e342 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s456.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +DISCONNECTED C.CC.CCCC.COO +Valid COCCOCCOCCOCCNC(C)O +INVALID +INVALID +INVALID +DISCONNECTED C.CCCCC.CCO.CN +DISCONNECTED CCCCCCCOCCOCCOC.COCCOCCOC.O +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C=C.CC1CC1C=O.CO.N +Valid CNC1C(C)C1CCOC +INVALID +INVALID +DISCONNECTED C.CCCCCCCCC(=O)C(=O)NCC +INVALID +DISCONNECTED C.CC12CC13CCC(=O)N23 +DISCONNECTED C.C=CC.CCCCN1CCCCO1.CNC +INVALID +DISCONNECTED C.C.CCCCOC.CN.N +INVALID +INVALID +DISCONNECTED C.COCCO.COCCOC(CCCOCCOCCO)COC +Valid O=C1COC2OOCCOC2CCCOCCN1 +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C=CC=C(N=C)NCC.CCCNC +DISCONNECTED C.C.CC(C)C(N)CCN +DISCONNECTED CC.CCOC12CCC(C1)C(C)C2 +INVALID +DISCONNECTED C=C.CNO.O=CC1CCCC(=O)NC1 +INVALID +INVALID +DISCONNECTED C.CCCCCOO.CCN.O +INVALID +DISCONNECTED C#CC.CCNCC(=O)NCCN1CC2C(CC)C2(C)C1 +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CCCCC1(C)CC1CN.O +INVALID +Valid CCCCOCCCCCC(O)(CC)C(C)CC +DISCONNECTED C.NNCCCCNN=S +DISCONNECTED CC=CC=C(C)C(=O)C1CCCCOC1.CCCCN +DISCONNECTED C.C.C.C.C.CN=CNN +DISCONNECTED C.C.C.CC.CCC(=O)NCCCN.CO +DISCONNECTED C.C.C.CCC.CCO.N.O +DISCONNECTED C.CCC.CCO.CCO.O.O +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C=NC.C=O.CNCCN1CCNCC1 +DISCONNECTED C.C.C.C.C.C=C1CN1C +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCCCCCC1CCCC(CC)=C1NC.O.O +INVALID +INVALID +DISCONNECTED C.C.C.C.C.CC=C(C)CC +INVALID +DISCONNECTED C.C.CCC.CCC(C)C +INVALID +DISCONNECTED C.C.CCC.COCCO +INVALID +DISCONNECTED CC(C)N.COC1C=C1C.O +INVALID +DISCONNECTED C.C.CC(=O)C=O.CCc1cccc(C)c1.CN +INVALID +INVALID +DISCONNECTED C.C.C.CCCC(=O)NC.CCN.O +INVALID +INVALID +DISCONNECTED C.C.NCCNC(=O)CCCC=O.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C.CC(N)=C(N)O.CCO +INVALID +INVALID +INVALID +DISCONNECTED C.C.CC=O.CCNOC.O +INVALID +INVALID +DISCONNECTED C.C=CN(C)CCC(C)C +INVALID +DISCONNECTED C.C.CC(O)CC(O)C(N)=O +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s456_clean.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s456_clean.smi new file mode 100644 index 0000000000000000000000000000000000000000..c0b2767225f556ec1284b3d7a28fde030fa5e887 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ft_noguid_s456_clean.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +C.CC.CCCC.COO +COCCOCCOCCOCCNC(C)O +INVALID +INVALID +INVALID +C.CCCCC.CCO.CN +CCCCCCCOCCOCCOC.COCCOCCOC.O +INVALID +INVALID +INVALID +INVALID +C.C=C.CC1CC1C=O.CO.N +CNC1C(C)C1CCOC +INVALID +INVALID +C.CCCCCCCCC(=O)C(=O)NCC +INVALID +C.CC12CC13CCC(=O)N23 +C.C=CC.CCCCN1CCCCO1.CNC +INVALID +C.C.CCCCOC.CN.N +INVALID +INVALID +C.COCCO.COCCOC(CCCOCCOCCO)COC +O=C1COC2OOCCOC2CCCOCCN1 +INVALID +INVALID +INVALID +INVALID +C=CC=C(N=C)NCC.CCCNC +C.C.CC(C)C(N)CCN +CC.CCOC12CCC(C1)C(C)C2 +INVALID +C=C.CNO.O=CC1CCCC(=O)NC1 +INVALID +INVALID +C.CCCCCOO.CCN.O +INVALID +C#CC.CCNCC(=O)NCCN1CC2C(CC)C2(C)C1 +INVALID +INVALID +INVALID +INVALID +CCCCC1(C)CC1CN.O +INVALID +CCCCOCCCCCC(O)(CC)C(C)CC +C.NNCCCCNN=S +CC=CC=C(C)C(=O)C1CCCCOC1.CCCCN +C.C.C.C.C.CN=CNN +C.C.C.CC.CCC(=O)NCCCN.CO +C.C.C.CCC.CCO.N.O +C.CCC.CCO.CCO.O.O +INVALID +INVALID +INVALID +INVALID +C.C=NC.C=O.CNCCN1CCNCC1 +C.C.C.C.C.C=C1CN1C +INVALID +INVALID +INVALID +INVALID +C.CCCCCCC1CCCC(CC)=C1NC.O.O +INVALID +INVALID +C.C.C.C.C.CC=C(C)CC +INVALID +C.C.CCC.CCC(C)C +INVALID +C.C.CCC.COCCO +INVALID +CC(C)N.COC1C=C1C.O +INVALID +C.C.CC(=O)C=O.CCc1cccc(C)c1.CN +INVALID +INVALID +C.C.C.CCCC(=O)NC.CCN.O +INVALID +INVALID +C.C.NCCNC(=O)CCCC=O.O +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +C.C.CC(N)=C(N)O.CCO +INVALID +INVALID +INVALID +C.C.CC=O.CCNOC.O +INVALID +INVALID +C.C=CN(C)CCC(C)C +INVALID +C.C.CC(O)CC(O)C(N)=O +INVALID diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ftguid_pool.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ftguid_pool.smi new file mode 100644 index 0000000000000000000000000000000000000000..e98aaa73bbee0a712a497d0a32621758ddd6f06d --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ftguid_pool.smi @@ -0,0 +1,300 @@ +C=C(CCCCCOC)NC(=C(O)CC)C(C(=O)O)C(=O)O +CC(C)CC(CO)C(CC(=O)O)CC(=O)O +C.C=CNC(=O)O.O=CO +INVALID +CCC(=O)OCC(CC(O)(CO)C(=O)O)OCC(=O)O +CCCCCCCC1(CCNC(=O)C(=O)O)CC(C(=O)O)C1 +O=C(O)C(=O)CCCC(=O)C(=O)O +CCCC(C(=O)O)C(=O)O +C.CCNC(=O)O.O=CO +CCCCN(CC)C(C(=O)O)C(=O)O +CN(CCC(=O)O)CC(=O)O +CCCCC(CO)N(C(=O)O)C(=O)O +CCCC1=C(C(OCCOCC(OCCOC)C(=O)O)C(=O)O)O1 +CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O +CCC(C(=O)O)C(C)CC(CO)C(=O)O +CC(CC(=O)O)C(=O)O.O +NC(=O)C(C(=O)O)C(=O)O +CCC(C)(C(=O)O)C(=O)O +CCCC(=O)N(C)CCCC(COCCOCCC(=O)O)CC(=O)O +CCCCC(C=O)=C(OCC(=O)O)C(=O)O +CCNCC(=O)O.O=CO +O=C(O)CCCCCCC(=O)O +CC(C)OCCCC(C(=O)O)C(=O)O +CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO +O=C(O)CCOCCCCCCCOCCOC(CO)CCC(=O)O +INVALID +CCNC(CC(=O)O)=C1CCCC(CO)(CC(=O)O)CCC1 +O=C(O)CCCCCOCCC(=O)CC(=O)O +CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O +CCCCC(NC(=O)CCC(=O)NCCC=O)C(CC(=O)O)C(=O)O +CCC(C=CC(=O)O)=C(C)C(=O)O +O=C(O)NCCO.O=CO +CCOCCCCCCOCCC(OCCC(=O)O)C(=O)O +CCOCC(CCOC(=O)O)C(=O)O +Cc1c(OCCOC(C)C(=O)O)cc2ccccc2c1OCC(=O)O +CC(C)N(C)C(C(=O)O)C(=O)O +COCCNC(=O)COOCC(=O)O.O=CO +CCC(C)(C)NCCCC(C(=O)O)C(=O)O +CCC(CC(=O)O)C(O)(O)C(=O)O +CC(C=O)C(CC(=O)O)C(=O)O +O=C(O)CCC(CO)CC(=O)C(=O)O +CCNC(COCCOCC(N)C(=O)O)CC(=O)O +CC(=O)C(=O)O.CC(=O)O +CCCCC(=O)O.O=CO +CCN(CC)C(C(=O)O)=C(C(=O)O)c1cccc(CNC)c1 +C.CC(CC(=O)O)C(=O)O +CC(=NCCC(=O)O)NC(C)CC(=O)O +CCCCCC(O)(CC(=O)O)C(=O)O +O=C(O)CC(CCOCCCN1CC1)CC(=O)O +CC(=O)O.CCCC(=O)O +CCCOC(CC)=C(C)C(CCC(=O)O)C(=O)O +CC(C)C(C(=O)O)C(=O)O +COC(C(=O)O)C(CC(=O)O)C(C)C +CC(C)(CC(=O)O)CC(=O)O +CCCCCCCC(CC(=O)O)C(=O)O +CC(O)C(CC(=O)O)C(=O)O +COCCCCCCNCCC(C)(C(=O)O)C(=O)O +COCCNC(C)OCCOC(COCC(=O)O)(C(=O)O)C(C)OC +CCCN(C(=O)O)N(C(=O)O)C1CCCC1 +O=C(O)NCCCCC(O)C(=O)O +CC(CCNC(=O)O)C(=O)O +CC(C)(O)C(CN1CCC(C(=O)O)CC1)C(=O)O +CC(C)C(CC(=O)O)C(=O)O +CC.CC.O=CO.O=CO +COCC(O)CN(CCCCCC(=O)O)C(C)OCCC(=O)O +CCCCC(CCCC(=O)O)CC(=O)O +CC(=O)CCOC(=O)C(CC(=O)O)C(=O)O +CCC(OC(=O)CC(N)C(=O)O)C(=O)O +INVALID +CNC(C(=O)O)C(C)C(C)C(=O)O +CC(=O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1 +CCCCC(NC(C)=CC(O)C(=O)O)C(CCC)CCOCC(=O)O +CCCCCC(C(=O)O)C(=O)O +CCOCCOCCN(C)C1(C(=O)O)CCN(CCCC(=O)O)CC1 +CCN(CCC(=O)O)C(=C(OC)OCC(=O)O)C(C)(C)CC +CCCCC(C(=O)O)(C(=O)O)C(O)C=O +CCC(C)(C(=O)O)C(=O)O +CC(C)(C(=O)O)C(=O)O.O +CCCN(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C +CC(C)C(C(=O)O)C(=O)O +CCCNCCOC(=O)O.O=CC(=O)O +CC=C(CNC)C(C)(CC(=O)O)CC(=O)O +CCNN(C)CCOC(=O)O.O=CO +O=C(O)C(CCCCCCOCCO)C(=O)O +CCCCCCC(C(=O)O)C(=O)O +CC(CC(=O)O)CC(=O)O +C.NC(CC(=O)O)C(=O)O +CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O +COC(C)=C(CCC(=O)O)C(=O)O +O=C(O)C(C(=O)O)C1CCC1 +CCN(CC)C(C)=C(C(=O)C(=O)O)C(N)C(=O)O +CCCCC(NC(=O)C(=O)O)C(=O)O +CCOCCOC(OC(=O)O)C(CCC(=O)O)OC +INVALID +CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O +INVALID +CCC(CCC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +CCN(CC(=O)O)CC(=O)NCCCCCCCC(=O)O +CC(=O)O.CCOCC(=O)O +CCC(CC)C(CC(=O)O)C(=O)O +CC(CCC(=O)O)C(=O)O +CCCC(=O)NC(C(=O)O)C1CCCC(C(=O)O)CCC1 +CCC(CCCC(=O)O)C(O)C(=O)O +CC(C(=O)O)C(C)(C)C(=O)O +CCCCNC(CC(=O)O)C(=O)O +NC(=O)CCC(CCCC(=O)O)CCCC(=O)O +O=C(O)NCCCC1OCCNCCCNCCN1C(=O)O +CCCC(CCC(=O)O)C(N)C(=O)O +CC(C)N(C)CCC(C(=O)O)C(=O)O +CNC(=O)c1ccc(C)c(C)c1C(C)(CC(=O)O)C(=O)O +COCCOCCNC(CN1CC(CCC(=O)O)C1)C(=O)O +INVALID +CCC(C)(C(=O)O)C(CC(=O)O)OC +INVALID +CCCC(C(=O)O)C(=O)O +C.CCC(=CC(=O)O)C(=O)O +CC(C)(CCC(=O)O)C(=O)O +INVALID +CCc1cc(CC(=O)O)cc(C(=O)O)c1 +CC(=O)O.NC(=O)C(=O)O +CC(C(=O)O)=C(C)C(=O)O +O=C(O)CCC(O)C(=O)O +N.NC(CC(=O)O)C(=O)O +CC(CCC(=O)O)C(=O)O +CCCCCC(=O)C(C(=O)O)C(=O)O +O=C(O)CCCCCC1(CC(=O)O)CC1 +CC(C(=O)O)=C(C)C(=O)O +CCOC(=O)CCC(CC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +O=C(O)NCC#CCCCCNC(=O)O +CC(C(=O)O)=C(C)C(=O)O +C=C(C=C(C)C(C)=C(OC)C(=O)O)C(=O)O +C#CCCCCC(C)=C(CC(=O)O)C(=O)O +CCC(C(=O)O)C(O)(C(=O)O)C(C)C +O=C(O)C1CC(C(=O)O)C1 +INVALID +O=C(O)CCCCCC(CCC(=O)O)NCCCOCCCO +CCC1CC(CO)(C(O)CCC(CCC(=O)O)(C(=O)O)C(C)C)C1 +O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12 +CN(CCCC(=O)O)CCCC(=O)O +CCCN(CC)C(C(=O)O)C(=O)O +CCCCCCCCCN(CC(=O)O)CC(=O)O +CCCC(C(=O)O)N(CCC)CC(=O)O +CNCC(C)(C(=O)O)C(=O)O +CC(C(=O)O)C(=O)C(=O)O +C#N.O=C(O)CCC(=O)O +CCNC(CCCCCC(=O)O)CCC(=O)O +COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O +INVALID +C=C.O=C(O)CCCCCC(=O)O.O=S +CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O +C.CCC(C(=O)O)C(=O)O +INVALID +INVALID +CCC(CC(NC(O)C(=O)O)C(C)CC)C(=O)O +CC=C(CC(=O)O)C(=O)O +COCOC(C(=O)O)C(=O)NN=NC(=O)O +O=C(O)CCN(CCN1CCCC1)CC(=O)O +O=C(O)CCCCCCC(=O)C(=O)O +CCCCC(C(=O)O)C(=O)O +C=C(C)C(OCCOCCC(=O)O)C(=O)O +CNC(C)(CCC(C)C(=O)O)C(=O)O +O=C(O)C=CCCCCC(=O)O +NCCCCCCCCCCCC(C(=O)O)=C(CCC(=O)O)C(=O)O +O=C(O)CCCCC(NCCC(=O)O)=C1CCCCNC1 +CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O +CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O +CCCNN(C(=O)O)C(=O)CC(C)C(=O)O +C.CCN.O=CO.O=CO +CCCN(CCC(=O)O)C(CC)C(=O)O +CC=C(CCC(=O)O)C(=O)O +C[SH]1=C2C=1C2CCN(CCCC(=O)O)CC(=O)O +CC(CCC(=O)O)C(=O)O.O +CCC(CN)CC(C(=O)O)C(=O)O +CCC(CCC(=O)O)CC(=O)O +CCCCCCCCC(CC(=O)O)C(=O)O +CC(=CC1=C=CN1CCC(=O)O)NOC(=O)O +CN(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1 +COCCOC(=CC(=O)C(=O)O)COCCOCCCCCC(=O)O +O=C(O)CCOC(CCO)C(=O)C(=O)O +CCOCCCCCCOCCOC(CCNCCC(=O)O)C(=O)O +Cc1c(CCC(=O)C(=O)O)nnn1CCC(=O)O +CCCCNC(=O)O.O=CO +O=C(O)ON(CO)C(=O)O +CCC(COC)C(C)(C(=O)O)C(=O)OCC(=O)O +NCC(CC(=O)O)C(=O)O +O=C(O)CCOCCOC1=C(CC(=O)O)NC(=O)CCCC1 +COCCOC(C(=O)O)C(C)(O)COCCOC(C)C(=O)O +CCOCCCCC(CC)(C(=O)O)C(=O)O +CCCC.O=CO.O=CO +CCN(CC(=O)O)C(=CC(=O)O)CCCOC +CC(C)CCC(CC(=O)O)C(=O)O +CCCC(N)(CN(CCCCCCN)CC(=O)O)C(=O)O +CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC +CCC.O.O=CO.O=CO +CCC(C)CC(=O)NC(C)CCC(CC(=O)O)CC(=O)O +CCCC(C)C(=NC(=O)O)NC(=O)O +C.O=C(O)CCOC(=O)O +INVALID +CCOCCCCCC(=CN)COCC1(CC(C(=O)O)C(=O)O)CC1 +O=C(O)C1CC(C(=O)O)C1 +CCN(CC)C(C)=CC(C)=C(C(=O)O)C(=O)O +CC(C)(C(=O)O)N(CC(N)=O)CC(=O)O +INVALID +CCC(O)(O)CCC(CC(C)CCCC(=O)O)C(=O)O +CCC(CCC(=O)O)C(=O)O +CCOCCOCCC(CCO)C(C=CCOCC(=O)O)OC(=O)O +CCCCN(CC(=O)O)CC(=O)O +C#CCCCNC(=C)CCOc1cccc(CC(=O)O)c1CC(=O)O +CC(C(=O)O)N(C)CC(=O)O +O=C(O)CCCOCCOCCC(O)C(=O)O +CC(C)CCC(C(=O)O)C(=O)O +CC(C(=O)O)=C(C)C(=O)O +C=C(NN=C(C(=O)O)C1=CCC1)NC(=O)CC(=O)O +CC(CCN(CC(=O)O)C(C)CO)C(=O)O +CCNC(=O)C(CCCCC(=O)O)C(=O)O +COC(C)(CCCC(C)C(O)C(=O)O)CC(=O)O +CCC(CC(=O)O)C(=O)O +CCC(CC)(CCC(=O)O)C(C)OCC(=O)O +CCCC(CC)N(C)N=NC(C(=O)O)C(=O)O +CCCOC(C(=O)O)C(=O)O +CCOCc1occ(C(=O)O)c1OCC(=O)O +CC(C)C1CC(CC(=O)C(=O)O)(C(=O)O)C1 +INVALID +CCCC(N)=C(CCCCC(=O)O)CCC(=O)O +CCC(CC(C)C(C(=O)O)=C(C)O)(OC)C(=O)O +COC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO +CCCCCCC(C(=O)O)C(=O)O +O=CCC(CC(=O)O)CC(=O)O +C=CN(C=N)C(C)=C(C(=O)O)C(=O)O +CC(=O)O.CCCC(=O)O +O=C(O)NC1CN(C(=O)O)CCN1 +COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +O=C(O)CCC1(O)CCC(C(=O)O)CC1 +CCOCC(O)=C(C=O)CNCCC(C(=O)O)C(=O)O +CCCCC(=O)NC(CC(=O)O)C(=O)O +CCC(CC)(CC(=O)O)C(=O)O +Cc1ccc(CC(COCC(=O)O)(C(=O)O)C(=O)NCCCO)nn1 +CCCC1CN(CC(=O)O)CCC1NCCCCC(=O)O +CC(CC=O)N(CC(=O)O)C(C)CC(=O)O +Cc1cc(C(=O)O)c(C(=O)O)n1C +C=C(N)COCCOCC(OCCN(CC)C(CN)C(=O)O)C(=O)O +CC(C)C(C(=O)O)N(C)CC(=O)O +CCC(C)C(C(=O)O)C(=O)O +CCC(COCCC(CC)C(=O)O)OC(CO)C(=O)O +O=C(O)CCCCCCCCCCCCC(=O)O +NC(=O)C(C(=O)O)C(=O)O +COCCOCCCN(C)CCC(CC(=O)O)C(=O)O +C.O=C(O)CCCC(=O)O +CCCN(CCC(=O)O)C1CC(C(=O)O)C1 +CC(CCCC(=O)O)C(=O)O +C.CCC.O=C(O)CCC(=O)O +CCC(=O)O.O=C(O)CCO +CCC(CC(=O)O)C(=O)O +COCCOCCC(OC(CCOC)C(=O)O)C(C)(C)C(=O)O +COCCNCC(C#CCCCCCN)(CCC(=O)O)CCC(=O)O +CCCCC(CCCC(=O)O)CCC(=O)O +C.O=C(O)C(CO)C(=O)O +CCCCCC(NC(C)C(=O)O)C(=O)O +NCCC1CC2CCN1CCC(OC(=O)O)(C(=O)O)CCO2 +NC(CCCC1(C(=O)O)CCC1)C(=O)O +CN(N=O)C(C)(C(=O)O)C(=O)O +CCCCCCC(C)(C)C(CC(=O)O)=C(C)C(=O)O +CCC(CC(=O)O)C(=O)O +CCCOCCOC(=CC(=O)O)NCCCC(=O)O +O=C(O)CCC(=O)CC(=O)O +CC(C)C(CC(=O)O)C(=O)O +CCC(CC(=O)O)C(=O)O +CCCCCC(CO)CC(C(=O)O)C(=O)O +O=C(O)C1CC(C(=O)O)C1 +INVALID +CC(O)C(CC(=O)O)C(=O)O +CCOCC(=O)CCN(CCCCCCC(=O)O)CCC(=O)O +O=C(O)CCC(=CCOc1ccccc1)C(=O)O +CC(C)CNC(CCC=O)C(CC(=O)O)CC(=O)O +CCCC(C(=O)O)C(=O)O +CN(CC(=O)O)C1(CC(=O)O)CCC1 +C.O=C(O)CCCC(=O)O +CC(NCCCCC(O)CCCCNCC(=O)O)C(=O)O +CCCCC(=O)NC(C(=O)O)C(=O)O +O=C(O)CCCC(=O)CC(=O)O +CCCCN(CCCC(=O)O)CCC(=O)C(=O)O +CCCC(=CC(=O)O)CCOCCOCC(=O)O +NCCC(CC(=O)O)C(=O)O +CC(C)(C)NC(CCCCC(=O)O)C(=O)O +CCN(CC(=O)O)C(C)CCC(=O)O +CCCNC(CCOCC(O)=C(C)C(=O)O)CCC(=O)O +CC(C)(N)C(C(=O)O)C(=O)O +CCC(CCCCC(=O)O)C(=O)O +CCCCC(CCC(CN(C)C)C(NC)C(=O)O)C(=O)O +CCN=C1OC(C(=O)COC)=C(C(=O)O)C1C(=O)O +NC(CCC(=O)O)CC(=O)O +CC(C)(CCCN)CCC(C(=O)O)C(=O)O +CCC(C(=O)O)C(Cc1cc(C)[nH]n1)C(=O)O +CCC(C)(C(=O)O)C(=O)O +CCN(C(=O)C(=O)O)C(C)CC(=O)O +C.CN.O=C(O)CCC(=O)O +CCCCC(=O)CC(C(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ftguid_scored.csv b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ftguid_scored.csv new file mode 100644 index 0000000000000000000000000000000000000000..4b1ca30a86498f526631d1d4af0456d4ffe994de --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/ftguid_scored.csv @@ -0,0 +1,285 @@ +smiles,linker_mw,linker_logp,linker_tpsa,linker_hbd,linker_hba,linker_rotbonds,linker_rings,linker_hac,linker_sa,linker_qed,linker_valid,check_connected,check_attachment_sites,check_ring_closure,check_long_chain,check_linker_atom_count,check_protac_mw,check_representational,check_sa_score,assembly_ok,protac_smiles,protac_mw,protac_logp,protac_tpsa,protac_hbd,protac_hba,protac_rotbonds,protac_hac,ro5_violations,protac_valid,degrad_prob,degrad_notes +C=C(CCCCCOC)NC(=C(O)CC)C(C(=O)O)C(=O)O,315.4,2.26,116.1,4,5,12,0,22,3.27,0.248,True,True,True,True,True,True,True,True,True,True,C=C(CCCCCOC)NC(=C(O)CC)C(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1000.1,5.03,267.5,5.0,16.0,19.0,73.0,3.0,True,0.049,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)CC(CO)C(CC(=O)O)CC(=O)O,232.3,1.21,94.8,3,3,8,0,16,3.15,0.584,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC(CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(CO)CC(C)C)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,917.0,3.98,246.2,4.0,14.0,15.0,67.0,2.0,True,0.8937,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C.C=CNC(=O)O.O=CO,149.1,0.73,86.6,3,2,1,0,10,3.61,0.48,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCC(=O)OCC(CC(O)(CO)C(=O)O)OCC(=O)O,294.3,-1.39,150.6,4,7,10,0,20,3.69,0.357,True,True,True,True,True,True,True,True,True,True,CCC(=O)OCC(CC(O)(CO)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)OCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,979.0,1.38,302.0,5.0,18.0,17.0,71.0,2.0,True,0.8493,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCCCC1(CCNC(=O)C(=O)O)CC(C(=O)O)C1,313.4,2.42,103.7,3,3,10,1,22,2.68,0.424,True,True,True,True,True,True,True,True,True,True,CCCCCCCC1(CCNC(=O)C(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC(C(=O)N(c2ccc(N3CCNCC3)nc2)c2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)C1,998.2,5.19,255.1,4.0,14.0,17.0,73.0,3.0,True,0.9688,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)C(=O)CCCC(=O)C(=O)O,188.1,-0.54,108.7,2,4,6,0,13,2.41,0.542,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(=O)CCCC(=O)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,872.9,2.24,260.1,3.0,15.0,13.0,64.0,2.0,True,0.8955,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC(C(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.14,0.568,True,True,True,True,True,True,True,True,True,True,CCCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,830.9,3.34,226.0,3.0,13.0,11.0,61.0,2.0,True,0.9929,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C.CCNC(=O)O.O=CO,151.2,0.61,86.6,3,2,1,0,10,2.77,0.479,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCCCN(CC)C(C(=O)O)C(=O)O,203.2,0.65,77.8,2,3,7,0,14,2.56,0.594,True,True,True,True,True,True,True,True,True,True,CCCCN(CC)C(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,888.0,3.42,229.2,3.0,14.0,14.0,65.0,2.0,True,0.9745,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CN(CCC(=O)O)CC(=O)O,161.2,-0.52,77.8,2,3,5,0,11,2.03,0.567,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CN(C)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,845.9,2.25,229.2,3.0,14.0,12.0,62.0,2.0,True,0.945,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(CO)N(C(=O)O)C(=O)O,205.2,1.2,98.1,3,3,5,0,14,3.27,0.626,True,True,True,True,True,True,True,True,True,True,CCCCC(CO)N(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,890.0,3.97,249.4,4.0,14.0,12.0,65.0,2.0,True,0.9888,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC1=C(C(OCCOCC(OCCOC)C(=O)O)C(=O)O)O1,348.3,0.63,124.0,2,7,15,1,24,3.91,0.41,False,True,True,False,True,True,True,True,True,True,CCCC1=C(C(OCCOCC(OCCOC)C(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)N(c2ccc(N3CCNCC3)nc2)c2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)O1,1033.1,3.4,275.4,3.0,18.0,22.0,75.0,2.0,True,0.7303,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CNC(=O)CCCCCCN(C)C(C(=O)O)C(=O)O,274.3,0.15,106.9,3,4,10,0,19,2.51,0.387,True,True,True,True,True,True,True,True,True,True,CNC(=O)CCCCCCN(C)C(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,959.1,2.92,258.3,4.0,15.0,17.0,70.0,2.0,True,0.9691,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(C(=O)O)C(C)CC(CO)C(=O)O,218.2,0.82,94.8,3,3,7,0,15,3.69,0.588,True,True,True,True,True,True,True,True,True,True,CCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)CC(CO)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,903.0,3.59,246.2,4.0,14.0,14.0,66.0,2.0,True,0.8974,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(CC(=O)O)C(=O)O.O,150.1,-0.64,106.1,2,2,3,0,10,2.63,0.557,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,816.9,2.95,226.0,3.0,13.0,10.0,60.0,2.0,True,0.9854,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +NC(=O)C(C(=O)O)C(=O)O,147.1,-1.74,117.7,3,3,3,0,10,2.61,0.409,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C(N)=O)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,831.8,1.03,269.1,4.0,14.0,10.0,61.0,2.0,True,0.9697,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(C)(C(=O)O)C(=O)O,146.1,0.57,74.6,2,2,3,0,10,2.67,0.571,True,True,True,True,True,True,True,True,True,True,CCC(C)(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,830.9,3.34,226.0,3.0,13.0,10.0,61.0,2.0,True,0.995,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC(=O)N(C)CCCC(COCCOCCC(=O)O)CC(=O)O,361.4,1.62,113.4,2,5,16,0,25,3.01,0.402,True,True,True,True,True,True,True,True,True,True,CCCC(=O)N(C)CCCC(COCCOCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1046.2,4.4,264.7,3.0,16.0,23.0,76.0,2.0,True,0.8874,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(C=O)=C(OCC(=O)O)C(=O)O,230.2,0.82,100.9,2,4,8,0,16,3.07,0.363,True,True,True,True,True,True,True,True,True,True,CCCCC(C=O)=C(OCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,915.0,3.59,252.3,3.0,15.0,15.0,67.0,2.0,True,0.6137,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCNCC(=O)O.O=CO,149.1,-0.62,86.6,3,3,3,0,10,2.39,0.465,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +O=C(O)CCCCCCC(=O)O,174.2,1.5,74.6,2,2,7,0,12,1.62,0.573,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,859.0,4.27,226.0,3.0,13.0,14.0,63.0,2.0,True,0.9686,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)OCCCC(C(=O)O)C(=O)O,204.2,0.98,83.8,2,3,7,0,14,2.33,0.477,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CCCOC(C)C)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,889.0,3.75,235.2,3.0,14.0,14.0,65.0,2.0,True,0.407,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCOCCOC(CC(C(=O)O)C(=O)O)=C(N)CO,277.3,-0.62,139.3,4,6,10,0,19,3.21,0.235,True,True,True,True,True,True,True,True,True,True,CCOCCOC(CC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)=C(N)CO,962.0,2.15,290.7,5.0,17.0,17.0,70.0,2.0,True,0.045,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCOCCCCCCCOCCOC(CO)CCC(=O)O,364.4,1.69,122.5,3,6,19,0,25,2.93,0.296,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCC(CO)OCCOCCCCCCCOCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,1049.2,4.46,273.9,4.0,17.0,26.0,76.0,2.0,True,0.8228,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCNC(CC(=O)O)=C1CCCC(CO)(CC(=O)O)CCC1,313.4,2.13,106.9,4,4,7,1,22,3.18,0.573,True,True,True,True,True,True,True,True,True,True,CCNC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)=C1CCCC(CO)(CC(=O)N(c2ccc(N3CCNCC3)nc2)c2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)CCC1,998.2,4.9,258.2,5.0,15.0,14.0,73.0,2.0,True,0.0489,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCCCCOCCC(=O)CC(=O)O,246.3,1.08,100.9,2,4,11,0,17,2.21,0.418,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC(=O)CCOCCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,931.0,3.85,252.3,3.0,15.0,18.0,68.0,2.0,True,0.9574,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCCC(C)C(CC(O)CC(=O)O)OCC(=O)O,304.4,2.29,104.1,3,4,13,0,21,3.44,0.451,True,True,True,True,True,True,True,True,True,True,CCCCCCC(C)C(CC(O)CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)OCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,989.1,5.06,255.4,4.0,15.0,20.0,72.0,3.0,True,0.5388,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(NC(=O)CCC(=O)NCCC=O)C(CC(=O)O)C(=O)O,358.4,0.32,149.9,4,5,14,0,25,3.33,0.258,True,True,True,True,True,True,True,True,True,True,CCCCC(NC(=O)CCC(=O)NCCC=O)C(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1043.2,3.09,301.2,5.0,16.0,21.0,76.0,2.0,True,0.994,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(C=CC(=O)O)=C(C)C(=O)O,184.2,1.44,74.6,2,2,4,0,13,2.94,0.512,True,True,True,True,True,True,True,True,True,True,CCC(C=CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)=C(C)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,869.0,4.21,226.0,3.0,13.0,11.0,64.0,2.0,True,0.3944,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)NCCO.O=CO,151.1,-1.05,106.9,4,3,2,0,10,2.42,0.376,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCOCCCCCCOCCC(OCCC(=O)O)C(=O)O,320.4,1.93,102.3,2,5,16,0,22,2.87,0.419,True,True,True,True,True,True,True,True,True,True,CCOCCCCCCOCCC(OCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1005.1,4.71,253.7,3.0,16.0,23.0,73.0,2.0,True,0.6492,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCOCC(CCOC(=O)O)C(=O)O,206.2,0.81,93.1,2,4,7,0,14,3.02,0.598,True,True,True,True,True,True,True,True,True,True,CCOCC(CCOC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,891.0,3.58,244.4,3.0,15.0,14.0,65.0,2.0,True,0.7253,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +Cc1c(OCCOC(C)C(=O)O)cc2ccccc2c1OCC(=O)O,348.4,2.48,102.3,2,5,9,2,25,2.76,0.671,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)COc3c(C)c(OCCOC(C)C(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc4ccccc34)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,1033.1,5.25,253.7,3.0,16.0,16.0,76.0,3.0,True,0.5635,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)N(C)C(C(=O)O)C(=O)O,175.2,-0.14,77.8,2,3,4,0,12,2.77,0.582,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)N(C)C(C)C)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,859.9,2.64,229.2,3.0,14.0,11.0,63.0,2.0,True,0.8609,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COCCNC(=O)COOCC(=O)O.O=CO,253.2,-1.52,131.4,3,6,8,0,17,2.67,0.206,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCC(C)(C)NCCCC(C(=O)O)C(=O)O,231.3,1.33,86.6,3,3,8,0,16,2.52,0.433,True,True,True,True,True,True,True,True,True,True,CCC(C)(C)NCCCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,916.1,4.1,238.0,4.0,14.0,15.0,67.0,2.0,True,0.9452,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CC(=O)O)C(O)(O)C(=O)O,192.2,-0.75,115.1,4,4,5,0,13,3.36,0.426,True,True,True,True,True,True,True,True,True,True,CCC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(O)(O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,876.9,2.02,266.4,5.0,15.0,12.0,64.0,2.0,True,0.4323,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C=O)C(CC(=O)O)C(=O)O,174.2,-0.0,91.7,2,3,5,0,12,3.42,0.572,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)C=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,858.9,2.77,243.0,3.0,14.0,12.0,63.0,2.0,True,0.8587,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCC(CO)CC(=O)C(=O)O,204.2,-0.5,111.9,3,4,7,0,14,3.02,0.482,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(=O)CC(CO)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,888.9,2.27,263.3,4.0,15.0,14.0,65.0,2.0,True,0.7205,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCNC(COCCOCC(N)C(=O)O)CC(=O)O,278.3,-1.12,131.1,4,6,12,0,19,3.28,0.33,True,True,True,True,True,True,True,True,True,True,CCNC(COCCOCC(N)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,963.1,1.66,282.5,5.0,17.0,19.0,70.0,2.0,True,0.979,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(=O)C(=O)O.CC(=O)O,148.1,-0.25,91.7,2,3,1,0,10,1.82,0.5,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCCCC(=O)O.O=CO,148.2,0.96,74.6,2,2,3,0,10,1.96,0.584,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCN(CC)C(C(=O)O)=C(C(=O)O)c1cccc(CNC)c1,306.4,1.63,89.9,3,4,8,1,22,2.68,0.633,True,True,True,True,True,True,True,True,True,True,CCN(CC)C(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)=C(C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)c1cccc(CNC)c1,991.1,4.4,241.2,4.0,15.0,15.0,73.0,2.0,True,0.3864,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C.CC(CC(=O)O)C(=O)O,148.2,0.82,74.6,2,2,3,0,10,2.7,0.621,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,816.9,2.95,226.0,3.0,13.0,10.0,60.0,2.0,True,0.9854,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(=NCCC(=O)O)NC(C)CC(=O)O,216.2,0.33,99.0,3,3,6,0,15,3.21,0.439,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC(C)NC(C)=NCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,901.0,3.1,250.4,4.0,14.0,13.0,66.0,2.0,True,0.9598,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCC(O)(CC(=O)O)C(=O)O,204.2,0.86,94.8,3,3,7,0,14,2.82,0.534,True,True,True,True,True,True,True,True,True,True,CCCCCC(O)(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,889.0,3.63,246.2,4.0,14.0,14.0,65.0,2.0,True,0.6319,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CC(CCOCCCN1CC1)CC(=O)O,259.3,0.66,86.8,2,4,11,1,18,2.32,0.419,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC(CCOCCCN3CC3)CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,944.1,3.44,238.2,3.0,15.0,18.0,69.0,2.0,True,0.9945,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(=O)O.CCCC(=O)O,148.2,0.96,74.6,2,2,2,0,10,1.76,0.611,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCCOC(CC)=C(C)C(CCC(=O)O)C(=O)O,258.3,2.66,83.8,2,3,9,0,18,3.37,0.621,True,True,True,True,True,True,True,True,True,True,CCCOC(CC)=C(C)C(CCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,943.1,5.43,235.2,3.0,14.0,16.0,69.0,3.0,True,0.6355,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)C(C(=O)O)C(=O)O,146.1,0.43,74.6,2,2,3,0,10,2.31,0.566,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)C)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,830.9,3.2,226.0,3.0,13.0,10.0,61.0,2.0,True,0.8461,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COC(C(=O)O)C(CC(=O)O)C(C)C,204.2,0.83,83.8,2,3,6,0,14,3.43,0.669,True,True,True,True,True,True,True,True,True,True,COC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)C(C)C,889.0,3.6,235.2,3.0,14.0,13.0,65.0,2.0,True,0.1297,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)(CC(=O)O)CC(=O)O,160.2,0.96,74.6,2,2,4,0,11,2.22,0.642,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC(C)(C)CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,844.9,3.73,226.0,3.0,13.0,11.0,62.0,2.0,True,0.9754,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCCCC(CC(=O)O)C(=O)O,216.3,2.52,74.6,2,2,9,0,15,2.38,0.581,True,True,True,True,True,True,True,True,True,True,CCCCCCCC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,901.0,5.29,226.0,3.0,13.0,16.0,66.0,3.0,True,0.9794,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(O)C(CC(=O)O)C(=O)O,162.1,-0.46,94.8,3,3,4,0,11,3.07,0.52,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,846.9,2.31,246.2,4.0,14.0,11.0,62.0,2.0,True,0.5115,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COCCCCCCNCCC(C)(C(=O)O)C(=O)O,275.3,1.35,95.9,3,4,12,0,19,2.52,0.367,True,True,True,True,True,True,True,True,True,True,COCCCCCCNCCC(C)(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,960.1,4.12,247.2,4.0,15.0,19.0,70.0,2.0,True,0.9515,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COCCNC(C)OCCOC(COCC(=O)O)(C(=O)O)C(C)OC,367.4,-0.44,132.8,3,8,16,0,25,4.21,0.243,True,True,True,True,True,True,True,True,True,True,COCCNC(C)OCCOC(COCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)(C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)C(C)OC,1052.2,2.33,284.1,4.0,19.0,23.0,76.0,2.0,True,0.8855,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCN(C(=O)O)N(C(=O)O)C1CCCC1,230.3,2.21,81.1,2,2,3,1,16,2.98,0.728,True,True,True,True,True,True,True,True,True,True,CCCN(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)N(C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)C1CCCC1,915.0,4.99,232.4,3.0,13.0,10.0,67.0,2.0,True,0.999,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)NCCCCC(O)C(=O)O,191.2,-0.13,106.9,4,3,6,0,13,2.64,0.437,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(O)CCCCNC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,875.9,2.64,258.2,5.0,14.0,13.0,64.0,2.0,True,0.6875,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(CCNC(=O)O)C(=O)O,161.2,0.36,86.6,3,2,4,0,11,2.67,0.555,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)CCNC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,845.9,3.14,238.0,4.0,13.0,11.0,62.0,2.0,True,0.965,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)(O)C(CN1CCC(C(=O)O)CC1)C(=O)O,259.3,0.25,98.1,3,4,5,1,18,2.94,0.655,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CN3CCC(C(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C)(C)O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,944.1,3.03,249.4,4.0,15.0,12.0,69.0,2.0,True,0.3773,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)C(CC(=O)O)C(=O)O,160.2,0.82,74.6,2,2,4,0,11,2.6,0.638,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)C)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,844.9,3.59,226.0,3.0,13.0,11.0,62.0,2.0,True,0.6282,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC.CC.O=CO.O=CO,152.2,1.45,74.6,2,2,0,0,10,2.94,0.515,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +COCC(O)CN(CCCCCC(=O)O)C(C)OCCC(=O)O,335.4,0.78,116.5,3,6,15,0,23,3.42,0.297,True,True,True,True,True,True,True,True,True,True,COCC(O)CN(CCCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)OCCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1020.2,3.55,267.9,4.0,17.0,22.0,74.0,2.0,True,0.503,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(CCCC(=O)O)CC(=O)O,216.3,2.52,74.6,2,2,9,0,15,2.53,0.621,True,True,True,True,True,True,True,True,True,True,CCCCC(CCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,901.0,5.29,226.0,3.0,13.0,16.0,66.0,3.0,True,0.9859,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(=O)CCOC(=O)C(CC(=O)O)C(=O)O,232.2,-0.32,118.0,2,5,7,0,16,2.9,0.456,True,True,True,True,True,True,True,True,True,True,CC(=O)CCOC(=O)C(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,916.9,2.46,269.3,3.0,16.0,14.0,67.0,2.0,True,0.9619,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(OC(=O)CC(N)C(=O)O)C(=O)O,219.2,-0.81,126.9,3,5,6,0,15,3.11,0.498,True,True,True,True,True,True,True,True,True,True,CCC(OC(=O)CC(N)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,904.0,1.97,278.3,4.0,16.0,13.0,66.0,2.0,True,0.9855,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CNC(C(=O)O)C(C)C(C)C(=O)O,189.2,0.02,86.6,3,3,5,0,13,3.5,0.567,True,True,True,True,True,True,True,True,True,True,CNC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)C(C)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,874.0,2.79,238.0,4.0,14.0,12.0,64.0,2.0,True,0.9567,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(=O)C(C)C(C(=O)O)N1CCCCC(CC(=O)O)CC1,299.4,1.63,94.9,2,4,6,1,21,3.37,0.774,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC3CCCCN(C(C(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C(C)C(C)=O)CC3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,984.1,4.4,246.3,3.0,15.0,13.0,72.0,2.0,True,0.988,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(NC(C)=CC(O)C(=O)O)C(CCC)CCOCC(=O)O,359.5,2.39,116.1,4,5,15,0,25,4.09,0.332,True,True,True,True,True,True,True,True,True,True,CCCCC(NC(C)=CC(O)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(CCC)CCOCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1044.2,5.16,267.5,5.0,16.0,22.0,76.0,3.0,True,0.0422,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCC(C(=O)O)C(=O)O,174.2,1.35,74.6,2,2,6,0,12,2.03,0.471,True,True,True,True,True,True,True,True,True,True,CCCCCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,859.0,4.12,226.0,3.0,13.0,13.0,63.0,2.0,True,0.9664,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCOCCOCCN(C)C1(C(=O)O)CCN(CCCC(=O)O)CC1,360.5,0.76,99.5,2,6,13,1,25,2.74,0.464,True,True,True,True,True,True,True,True,True,True,CCOCCOCCN(C)C1(C(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN(CCCC(=O)N(c2ccc(N3CCNCC3)nc2)c2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)CC1,1045.2,3.53,250.9,3.0,17.0,20.0,76.0,2.0,True,0.9282,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCN(CCC(=O)O)C(=C(OC)OCC(=O)O)C(C)(C)CC,317.4,2.14,96.3,2,5,11,0,22,3.1,0.563,True,True,True,True,True,True,True,True,True,True,CCN(CCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=C(OC)OCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)C(C)(C)CC,1002.1,4.91,247.7,3.0,16.0,18.0,73.0,2.0,True,0.1521,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(C(=O)O)(C(=O)O)C(O)C=O,218.2,-0.11,111.9,3,4,7,0,15,3.52,0.406,True,True,True,True,True,True,True,True,True,True,CCCCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)(C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)C(O)C=O,903.0,2.66,263.3,4.0,15.0,14.0,66.0,2.0,True,0.7062,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(C)(C(=O)O)C(=O)O,146.1,0.57,74.6,2,2,3,0,10,2.67,0.571,True,True,True,True,True,True,True,True,True,True,CCC(C)(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,830.9,3.34,226.0,3.0,13.0,10.0,61.0,2.0,True,0.995,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)(C(=O)O)C(=O)O.O,150.1,-0.64,106.1,2,2,2,0,10,2.66,0.51,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)(C)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,816.9,2.95,226.0,3.0,13.0,9.0,60.0,2.0,True,0.8746,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCN(CN(CCO)C(O)(CC(=O)O)C(=O)O)C(C)C,306.4,-0.39,121.5,4,6,11,0,21,3.69,0.381,True,True,True,True,True,True,True,True,True,True,CCCN(CN(CCO)C(O)(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)C(C)C,991.1,2.38,272.9,5.0,17.0,18.0,72.0,2.0,True,0.4708,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)C(C(=O)O)C(=O)O,146.1,0.43,74.6,2,2,3,0,10,2.31,0.566,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)C)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,830.9,3.2,226.0,3.0,13.0,10.0,61.0,2.0,True,0.8461,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCNCCOC(=O)O.O=CC(=O)O,221.2,-0.05,112.9,3,5,6,0,15,2.41,0.249,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CC=C(CNC)C(C)(CC(=O)O)CC(=O)O,229.3,1.11,86.6,3,3,7,0,16,3.31,0.569,True,True,True,True,True,True,True,True,True,True,CC=C(CNC)C(C)(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,914.0,3.88,238.0,4.0,14.0,14.0,67.0,2.0,True,0.7044,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCNN(C)CCOC(=O)O.O=CO,208.2,-0.16,99.1,3,5,5,0,14,3.29,0.328,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +O=C(O)C(CCCCCCOCCO)C(=O)O,248.3,0.73,104.1,3,4,11,0,17,2.26,0.368,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CCCCCCOCCO)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,933.0,3.5,255.4,4.0,15.0,18.0,68.0,2.0,True,0.7331,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCCC(C(=O)O)C(=O)O,188.2,1.74,74.6,2,2,7,0,13,2.01,0.471,True,True,True,True,True,True,True,True,True,True,CCCCCCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,873.0,4.51,226.0,3.0,13.0,14.0,64.0,2.0,True,0.9716,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(CC(=O)O)CC(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.01,0.608,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC(C)CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,830.9,3.34,226.0,3.0,13.0,11.0,61.0,2.0,True,0.9882,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C.NC(CC(=O)O)C(=O)O,149.1,-0.49,100.6,3,3,3,0,10,2.67,0.502,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(N)CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,817.9,1.64,252.0,4.0,14.0,10.0,60.0,2.0,True,0.9788,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCC(C)(OC(CCOC)C(=O)O)C(=O)O,276.3,1.92,93.1,2,4,11,0,19,3.46,0.56,True,True,True,True,True,True,True,True,True,True,CCCCCC(C)(OC(CCOC)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,961.1,4.69,244.4,3.0,15.0,18.0,70.0,2.0,True,0.8914,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COC(C)=C(CCC(=O)O)C(=O)O,188.2,0.86,83.8,2,3,5,0,13,2.8,0.493,True,True,True,True,True,True,True,True,True,True,COC(C)=C(CCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,872.9,3.63,235.2,3.0,14.0,12.0,64.0,2.0,True,0.1362,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)C(C(=O)O)C1CCC1,158.2,0.57,74.6,2,2,3,1,11,2.35,0.589,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CCC3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,842.9,3.34,226.0,3.0,13.0,10.0,62.0,2.0,True,0.9448,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCN(CC)C(C)=C(C(=O)C(=O)O)C(N)C(=O)O,258.3,-0.33,120.9,3,5,7,0,18,3.61,0.422,True,True,True,True,True,True,True,True,True,True,CCN(CC)C(C)=C(C(=O)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(N)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,943.0,2.44,272.3,4.0,16.0,14.0,69.0,2.0,True,0.1597,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(NC(=O)C(=O)O)C(=O)O,203.2,-0.17,103.7,3,3,5,0,14,2.43,0.538,True,True,True,True,True,True,True,True,True,True,CCCCC(NC(=O)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,888.0,2.6,255.1,4.0,14.0,12.0,65.0,2.0,True,0.9224,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCOCCOC(OC(=O)O)C(CCC(=O)O)OC,280.3,0.94,111.5,2,6,11,0,19,3.59,0.327,True,True,True,True,True,True,True,True,True,True,CCOCCOC(OC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(CCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)OC,965.0,3.71,262.9,3.0,17.0,18.0,70.0,2.0,True,0.6487,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O,247.2,-0.42,123.9,4,4,8,0,17,2.52,0.341,True,True,True,True,True,True,True,True,True,True,CCCCCC(=O)NCC(O)(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,932.0,2.35,275.3,5.0,15.0,15.0,68.0,2.0,True,0.5879,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CCC(=O)O)C(=O)O,160.2,0.96,74.6,2,2,5,0,11,2.45,0.628,True,True,True,True,True,True,True,True,True,True,CCC(CCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,844.9,3.73,226.0,3.0,13.0,12.0,62.0,2.0,True,0.8845,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.54,0.608,True,True,True,True,True,True,True,True,True,True,CCC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,830.9,3.34,226.0,3.0,13.0,11.0,61.0,2.0,True,0.9029,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CC)C(C(=O)O)C(C)(C)C(=O)O,216.3,2.23,74.6,2,2,6,0,15,3.28,0.714,True,True,True,True,True,True,True,True,True,True,CCC(CC)C(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,901.0,5.01,226.0,3.0,13.0,13.0,66.0,3.0,True,0.8172,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCN(CC(=O)O)CC(=O)NCCCCCCCC(=O)O,302.4,0.93,106.9,3,4,13,0,21,2.05,0.437,True,True,True,True,True,True,True,True,True,True,CCN(CC(=O)NCCCCCCCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,987.1,3.71,258.3,4.0,15.0,20.0,72.0,2.0,True,0.9708,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(=O)O.CCOCC(=O)O,164.2,0.2,83.8,2,3,3,0,11,1.88,0.622,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCC(CC)C(CC(=O)O)C(=O)O,188.2,1.6,74.6,2,2,6,0,13,2.95,0.663,True,True,True,True,True,True,True,True,True,True,CCC(CC)C(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,873.0,4.37,226.0,3.0,13.0,13.0,64.0,2.0,True,0.91,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(CCC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.38,0.608,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,830.9,3.34,226.0,3.0,13.0,11.0,61.0,2.0,True,0.9446,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC(=O)NC(C(=O)O)C1CCCC(C(=O)O)CCC1,299.4,2.03,103.7,3,3,6,1,21,2.68,0.696,True,True,True,True,True,True,True,True,True,True,CCCC(=O)NC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCCC(C(=O)N(c2ccc(N3CCNCC3)nc2)c2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)CCC1,984.1,4.8,255.1,4.0,14.0,13.0,72.0,2.0,True,0.9986,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CCCC(=O)O)C(O)C(=O)O,204.2,0.71,94.8,3,3,7,0,14,3.16,0.567,True,True,True,True,True,True,True,True,True,True,CCC(CCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,889.0,3.48,246.2,4.0,14.0,14.0,65.0,2.0,True,0.3562,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C(=O)O)C(C)(C)C(=O)O,160.2,0.82,74.6,2,2,3,0,11,3.04,0.64,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)(C)C(C)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,844.9,3.59,226.0,3.0,13.0,10.0,62.0,2.0,True,0.9033,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCNC(CC(=O)O)C(=O)O,189.2,0.3,86.6,3,3,7,0,13,2.36,0.501,True,True,True,True,True,True,True,True,True,True,CCCCNC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,874.0,3.08,238.0,4.0,14.0,14.0,64.0,2.0,True,0.9667,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +NC(=O)CCC(CCCC(=O)O)CCCC(=O)O,259.3,1.38,117.7,3,3,11,0,18,2.23,0.518,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCCC(CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CCC(N)=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,944.1,4.15,269.1,4.0,14.0,18.0,69.0,2.0,True,0.9972,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)NCCCC1OCCNCCCNCCN1C(=O)O,318.4,-0.06,123.2,5,5,4,1,22,3.8,0.46,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)N3CCNCCCNCCOC3CCCNC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,1003.1,2.71,274.5,6.0,16.0,11.0,73.0,3.0,True,0.9218,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC(CCC(=O)O)C(N)C(=O)O,203.2,0.68,100.6,3,3,7,0,14,3.09,0.564,True,True,True,True,True,True,True,True,True,True,CCCC(CCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(N)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,888.0,3.45,252.0,4.0,14.0,14.0,65.0,2.0,True,0.9984,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)N(C)CCC(C(=O)O)C(=O)O,203.2,0.5,77.8,2,3,6,0,14,2.47,0.615,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CCN(C)C(C)C)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,888.0,3.27,229.2,3.0,14.0,13.0,65.0,2.0,True,0.8215,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CNC(=O)c1ccc(C)c(C)c1C(C)(CC(=O)O)C(=O)O,293.3,1.48,103.7,3,3,5,1,21,3.05,0.763,True,True,True,True,True,True,True,True,True,True,CNC(=O)c1ccc(C)c(C)c1C(C)(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,978.1,4.25,255.1,4.0,14.0,12.0,72.0,2.0,True,0.9967,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COCCOCCNC(CN1CC(CCC(=O)O)C1)C(=O)O,318.4,-0.51,108.3,3,6,13,1,22,2.94,0.39,True,True,True,True,True,True,True,True,True,True,COCCOCCNC(CN1CC(CCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1003.1,2.26,259.7,4.0,17.0,20.0,73.0,2.0,True,0.8608,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(C)(C(=O)O)C(CC(=O)O)OC,204.2,0.98,83.8,2,3,6,0,14,3.56,0.673,True,True,True,True,True,True,True,True,True,True,CCC(C)(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)OC,889.0,3.75,235.2,3.0,14.0,13.0,65.0,2.0,True,0.9208,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC(C(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.14,0.568,True,True,True,True,True,True,True,True,True,True,CCCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,830.9,3.34,226.0,3.0,13.0,11.0,61.0,2.0,True,0.9929,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C.CCC(=CC(=O)O)C(=O)O,160.2,1.13,74.6,2,2,3,0,11,2.8,0.607,False,False,True,True,True,True,True,True,True,True,CCC(=CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,828.9,3.26,226.0,3.0,13.0,10.0,61.0,2.0,True,0.6464,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)(CCC(=O)O)C(=O)O,160.2,0.96,74.6,2,2,4,0,11,2.16,0.642,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)(C)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,844.9,3.73,226.0,3.0,13.0,11.0,62.0,2.0,True,0.8857,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCc1cc(CC(=O)O)cc(C(=O)O)c1,208.2,1.57,74.6,2,2,4,1,15,1.9,0.787,True,True,True,True,True,True,True,True,True,True,CCc1cc(CC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc(C(=O)N(c2ccc(N3CCNCC3)nc2)c2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)c1,893.0,4.35,226.0,3.0,13.0,11.0,66.0,2.0,True,0.9862,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(=O)O.NC(=O)C(=O)O,149.1,-1.35,117.7,3,3,0,0,10,1.95,0.368,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CC(C(=O)O)=C(C)C(=O)O,144.1,0.49,74.6,2,2,2,0,10,2.42,0.553,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)=C(C)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,828.9,3.26,226.0,3.0,13.0,9.0,61.0,2.0,True,0.4547,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCC(O)C(=O)O,148.1,-0.7,94.8,3,3,4,0,10,2.54,0.489,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(O)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,832.9,2.07,246.2,4.0,14.0,11.0,61.0,2.0,True,0.5868,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +N.NC(CC(=O)O)C(=O)O,150.1,-0.97,135.6,4,4,3,0,10,2.64,0.408,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(N)CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,817.9,1.64,252.0,4.0,14.0,10.0,60.0,2.0,True,0.9788,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(CCC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.38,0.608,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,830.9,3.34,226.0,3.0,13.0,11.0,61.0,2.0,True,0.9446,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCC(=O)C(C(=O)O)C(=O)O,202.2,0.92,91.7,2,3,7,0,14,2.34,0.473,True,True,True,True,True,True,True,True,True,True,CCCCCC(=O)C(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,887.0,3.69,243.0,3.0,14.0,14.0,65.0,2.0,True,0.9699,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCCCCC1(CC(=O)O)CC1,214.3,2.28,74.6,2,2,8,1,15,2.25,0.608,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC3(CCCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,899.0,5.05,226.0,3.0,13.0,15.0,66.0,3.0,True,0.9969,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C(=O)O)=C(C)C(=O)O,144.1,0.49,74.6,2,2,2,0,10,2.42,0.553,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)=C(C)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,828.9,3.26,226.0,3.0,13.0,9.0,61.0,2.0,True,0.4547,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCOC(=O)CCC(CC(=O)O)C(=O)O,218.2,0.51,100.9,2,4,7,0,15,2.51,0.603,True,True,True,True,True,True,True,True,True,True,CCOC(=O)CCC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,903.0,3.28,252.3,3.0,15.0,14.0,66.0,2.0,True,0.9817,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.54,0.608,True,True,True,True,True,True,True,True,True,True,CCC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,830.9,3.34,226.0,3.0,13.0,11.0,61.0,2.0,True,0.9029,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)NCC#CCCCCNC(=O)O,214.2,0.7,98.7,4,2,5,0,15,2.73,0.4,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)NCCCCC#CCNC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,899.0,3.47,250.0,5.0,13.0,12.0,66.0,2.0,True,0.9609,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C(=O)O)=C(C)C(=O)O,144.1,0.49,74.6,2,2,2,0,10,2.42,0.553,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)=C(C)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,828.9,3.26,226.0,3.0,13.0,9.0,61.0,2.0,True,0.4547,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C=C(C=C(C)C(C)=C(OC)C(=O)O)C(=O)O,226.2,1.58,83.8,2,3,5,0,16,3.54,0.422,True,True,True,True,True,True,True,True,True,True,C=C(C=C(C)C(C)=C(OC)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,911.0,4.35,235.2,3.0,14.0,12.0,67.0,2.0,True,0.3144,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C#CCCCCC(C)=C(CC(=O)O)C(=O)O,224.3,2.06,74.6,2,2,7,0,16,3.06,0.394,True,True,True,True,True,True,True,True,True,True,C#CCCCCC(C)=C(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,909.0,4.83,226.0,3.0,13.0,14.0,67.0,2.0,True,0.4773,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(C(=O)O)C(O)(C(=O)O)C(C)C,204.2,0.57,94.8,3,3,5,0,14,3.59,0.608,True,True,True,True,True,True,True,True,True,True,CCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(O)(C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)C(C)C,889.0,3.34,246.2,4.0,14.0,12.0,65.0,2.0,True,0.4093,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)C1CC(C(=O)O)C1,144.1,0.18,74.6,2,2,2,1,10,2.11,0.579,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C3CC(C(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,828.9,2.95,226.0,3.0,13.0,9.0,61.0,2.0,True,0.9355,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCCCCC(CCC(=O)O)NCCCOCCCO,333.4,1.63,116.1,4,5,17,0,23,2.79,0.299,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCC(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)NCCCOCCCO)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,1018.2,4.4,267.5,5.0,16.0,24.0,74.0,2.0,True,0.938,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC1CC(CO)(C(O)CCC(CCC(=O)O)(C(=O)O)C(C)C)C1,344.4,2.52,115.1,4,4,11,1,24,4.07,0.458,True,True,True,True,True,True,True,True,True,True,CCC1CC(CO)(C(O)CCC(CCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)(C(=O)N(c2ccc(N3CCNCC3)nc2)c2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)C(C)C)C1,1029.2,5.29,266.4,5.0,15.0,18.0,75.0,3.0,True,0.4006,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)NCC1CC[N+]2([O-])NC(C(=O)O)CCCCCC12,301.3,0.88,121.7,4,4,3,2,21,4.97,0.453,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C3CCCCCC4C(CNC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC[N+]4([O-])N3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,986.1,3.65,273.1,5.0,15.0,10.0,72.0,2.0,True,0.9997,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CN(CCCC(=O)O)CCCC(=O)O,203.2,0.65,77.8,2,3,8,0,14,1.99,0.605,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCCN(C)CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,888.0,3.42,229.2,3.0,14.0,15.0,65.0,2.0,True,0.9507,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCN(CC)C(C(=O)O)C(=O)O,189.2,0.26,77.8,2,3,6,0,13,2.64,0.586,True,True,True,True,True,True,True,True,True,True,CCCN(CC)C(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,874.0,3.03,229.2,3.0,14.0,13.0,64.0,2.0,True,0.9699,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCCCCCN(CC(=O)O)CC(=O)O,259.3,2.21,77.8,2,3,12,0,18,2.0,0.525,True,True,True,True,True,True,True,True,True,True,CCCCCCCCCN(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,944.1,4.98,229.2,3.0,14.0,19.0,69.0,2.0,True,0.9865,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC(C(=O)O)N(CCC)CC(=O)O,217.3,1.04,77.8,2,3,8,0,15,2.79,0.635,True,True,True,True,True,True,True,True,True,True,CCCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)N(CCC)CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,902.0,3.81,229.2,3.0,14.0,15.0,66.0,2.0,True,0.9964,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CNCC(C)(C(=O)O)C(=O)O,161.2,-0.62,86.6,3,3,4,0,11,2.89,0.478,True,True,True,True,True,True,True,True,True,True,CNCC(C)(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,845.9,2.15,238.0,4.0,14.0,11.0,62.0,2.0,True,0.9877,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C(=O)O)C(=O)C(=O)O,146.1,-0.64,91.7,2,3,3,0,10,2.86,0.408,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(=O)C(C)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,830.9,2.13,243.0,3.0,14.0,10.0,61.0,2.0,True,0.8606,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C#N.O=C(O)CCC(=O)O,145.1,0.08,98.4,2,3,3,0,10,1.98,0.585,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,802.8,2.71,226.0,3.0,13.0,10.0,59.0,2.0,True,0.9389,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCNC(CCCCCC(=O)O)CCC(=O)O,245.3,1.86,86.6,3,3,11,0,17,2.57,0.484,True,True,True,True,True,True,True,True,True,True,CCNC(CCCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,930.1,4.64,238.0,4.0,14.0,18.0,68.0,2.0,True,0.9909,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COC(C(=O)O)=C(C)CC(C(=O)O)C(=O)O,232.2,0.17,121.1,3,4,6,0,16,3.07,0.339,True,True,True,True,True,True,True,True,True,True,COC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)=C(C)CC(C(=O)O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,916.9,2.94,272.5,4.0,15.0,13.0,67.0,2.0,False,0.2118,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C=C.O=C(O)CCCCCC(=O)O.O=S,236.3,1.57,91.7,2,4,6,0,15,2.16,0.537,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,844.9,3.88,226.0,3.0,13.0,13.0,62.0,2.0,True,0.9629,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CNCCC(CCC(CCC(C)C)C(=O)O)C(=O)O,273.4,2.21,86.6,3,3,11,0,19,3.27,0.537,True,True,True,True,True,True,True,True,True,True,CNCCC(CCC(CCC(C)C)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,958.1,4.99,238.0,4.0,14.0,18.0,70.0,2.0,True,0.9185,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C.CCC(C(=O)O)C(=O)O,148.2,0.82,74.6,2,2,3,0,10,2.48,0.581,False,False,True,True,True,True,True,True,True,True,CCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,816.9,2.95,226.0,3.0,13.0,10.0,60.0,2.0,True,0.974,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CC(NC(O)C(=O)O)C(C)CC)C(=O)O,261.3,0.89,106.9,4,4,9,0,18,3.98,0.459,True,True,True,True,True,True,True,True,True,True,CCC(CC(NC(O)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)CC)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,946.1,3.67,258.2,5.0,15.0,16.0,69.0,2.0,True,0.6955,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC=C(CC(=O)O)C(=O)O,144.1,0.49,74.6,2,2,3,0,10,2.71,0.565,True,True,True,True,True,True,True,True,True,True,CC=C(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,828.9,3.26,226.0,3.0,13.0,10.0,61.0,2.0,True,0.2672,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COCOC(C(=O)O)C(=O)NN=NC(=O)O,235.2,-0.78,146.9,3,6,6,0,16,3.99,0.237,True,True,True,True,True,True,True,True,True,True,COCOC(C(=O)NN=NC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,919.9,1.99,298.2,4.0,17.0,13.0,67.0,2.0,True,0.491,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCN(CCN1CCCC1)CC(=O)O,244.3,-0.06,81.1,2,4,8,1,17,2.1,0.623,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CN(CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CCN3CCCC3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,929.1,2.71,232.4,3.0,15.0,15.0,68.0,2.0,True,0.9831,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCCCCCC(=O)C(=O)O,202.2,1.07,91.7,2,3,8,0,14,1.99,0.453,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(=O)CCCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,887.0,3.84,243.0,3.0,14.0,15.0,65.0,2.0,True,0.9235,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(C(=O)O)C(=O)O,160.2,0.96,74.6,2,2,5,0,11,2.08,0.587,True,True,True,True,True,True,True,True,True,True,CCCCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,844.9,3.73,226.0,3.0,13.0,12.0,62.0,2.0,True,0.9716,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C=C(C)C(OCCOCCC(=O)O)C(=O)O,232.2,0.52,93.1,2,4,9,0,16,3.24,0.444,True,True,True,True,True,True,True,True,True,True,C=C(C)C(OCCOCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,917.0,3.29,244.4,3.0,15.0,16.0,67.0,2.0,True,0.4967,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CNC(C)(CCC(C)C(=O)O)C(=O)O,203.2,0.55,86.6,3,3,6,0,14,3.25,0.587,True,True,True,True,True,True,True,True,True,True,CNC(C)(CCC(C)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,888.0,3.32,238.0,4.0,14.0,13.0,65.0,2.0,True,0.9661,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)C=CCCCCC(=O)O,172.2,1.27,74.6,2,2,6,0,12,2.1,0.467,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCCCC=CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,856.9,4.04,226.0,3.0,13.0,13.0,63.0,2.0,True,0.8323,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +NCCCCCCCCCCCC(C(=O)O)=C(CCC(=O)O)C(=O)O,357.4,3.18,137.9,4,4,16,0,25,2.52,0.246,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CCC(=O)O)=C(CCCCCCCCCCCN)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,1042.2,5.95,289.3,5.0,15.0,23.0,76.0,3.0,False,0.862,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCCCC(NCCC(=O)O)=C1CCCCNC1,298.4,1.72,98.7,4,4,9,1,21,2.75,0.484,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCNC(CCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3CCCCNC3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,983.1,4.49,250.0,5.0,15.0,16.0,72.0,2.0,True,0.0199,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC=NNC(C)=C(CCCCCC(=O)O)C(=O)O,270.3,2.37,99.0,3,4,10,0,19,2.96,0.245,True,True,True,True,True,True,True,True,True,True,CCC=NNC(C)=C(CCCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,955.1,5.14,250.4,4.0,15.0,17.0,70.0,3.0,True,0.0141,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(C)=C(CC(O)(O)C(=O)O)C(=O)O,218.2,-0.05,115.1,4,4,5,0,15,3.3,0.38,True,True,True,True,True,True,True,True,True,True,CCC(C)=C(CC(O)(O)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,903.0,2.72,266.4,5.0,15.0,12.0,66.0,2.0,True,0.6216,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCNN(C(=O)O)C(=O)CC(C)C(=O)O,232.2,0.52,106.9,3,4,6,0,16,3.45,0.576,True,True,True,True,True,True,True,True,True,True,CCCNN(C(=O)CC(C)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,917.0,3.29,258.3,4.0,15.0,13.0,67.0,2.0,True,0.999,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C.CCN.O=CO.O=CO,153.2,0.0,100.6,3,3,0,0,10,3.14,0.425,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCCN(CCC(=O)O)C(CC)C(=O)O,217.3,1.04,77.8,2,3,8,0,15,2.77,0.635,True,True,True,True,True,True,True,True,True,True,CCCN(CCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(CC)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,902.0,3.81,229.2,3.0,14.0,15.0,66.0,2.0,True,0.9964,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC=C(CCC(=O)O)C(=O)O,158.2,0.88,74.6,2,2,4,0,11,2.55,0.595,True,True,True,True,True,True,True,True,True,True,CC=C(CCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,842.9,3.65,226.0,3.0,13.0,11.0,62.0,2.0,True,0.2289,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C[SH]1=C2C=1C2CCN(CCCC(=O)O)CC(=O)O,273.4,0.25,77.8,3,3,9,2,18,3.53,0.414,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CN(CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CCC3C4=[SH](C)=C43)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,958.1,3.02,229.2,4.0,14.0,16.0,69.0,2.0,True,0.998,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(CCC(=O)O)C(=O)O.O,164.2,-0.25,106.1,2,2,4,0,11,2.56,0.597,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,830.9,3.34,226.0,3.0,13.0,11.0,61.0,2.0,True,0.9446,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CN)CC(C(=O)O)C(=O)O,189.2,0.15,100.6,3,3,6,0,13,3.05,0.516,True,True,True,True,True,True,True,True,True,True,CCC(CN)CC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,874.0,2.92,252.0,4.0,14.0,13.0,64.0,2.0,True,0.9851,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CCC(=O)O)CC(=O)O,174.2,1.35,74.6,2,2,6,0,12,2.53,0.637,True,True,True,True,True,True,True,True,True,True,CCC(CCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,859.0,4.12,226.0,3.0,13.0,13.0,63.0,2.0,True,0.8981,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCCCCC(CC(=O)O)C(=O)O,230.3,2.91,74.6,2,2,10,0,16,2.38,0.566,True,True,True,True,True,True,True,True,True,True,CCCCCCCCC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,915.1,5.68,226.0,3.0,13.0,17.0,67.0,3.0,True,0.9825,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(=CC1=C=CN1CCC(=O)O)NOC(=O)O,240.2,0.88,99.1,3,5,6,1,17,4.19,0.468,False,True,True,False,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)ONC(C)=CC3=C=CN3CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,925.0,3.65,250.5,4.0,16.0,13.0,68.0,2.0,True,0.9695,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CN(C)C1CC(CCC(CO)=C(CC(=O)O)C(=O)O)C1,285.3,0.95,98.1,3,4,8,1,20,3.16,0.574,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(CO)CCC3CC(N(C)C)C3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,970.1,3.73,249.4,4.0,15.0,15.0,71.0,2.0,True,0.1164,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COCCOC(=CC(=O)C(=O)O)COCCOCCCCCC(=O)O,362.4,0.87,128.6,2,7,17,0,25,2.84,0.167,True,True,True,True,True,True,True,True,True,True,COCCOC(=CC(=O)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)COCCOCCCCCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1047.1,3.64,280.0,3.0,18.0,24.0,76.0,2.0,True,0.4975,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCOC(CCO)C(=O)C(=O)O,220.2,-1.12,121.1,3,5,8,0,15,3.19,0.443,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(=O)C(CCO)OCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,904.9,1.65,272.5,4.0,16.0,15.0,66.0,2.0,True,0.6682,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCOCCCCCCOCCOC(CCNCCC(=O)O)C(=O)O,363.5,1.52,114.3,3,6,19,0,25,2.94,0.296,True,True,True,True,True,True,True,True,True,True,CCOCCCCCCOCCOC(CCNCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1048.2,4.3,265.7,4.0,17.0,26.0,76.0,2.0,True,0.5501,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +Cc1c(CCC(=O)C(=O)O)nnn1CCC(=O)O,255.2,-0.35,122.4,2,5,7,1,18,2.7,0.638,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCn3nnc(CCC(=O)C(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3C)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,940.0,2.42,273.8,3.0,16.0,14.0,69.0,2.0,True,0.452,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCNC(=O)O.O=CO,163.2,0.75,86.6,3,2,3,0,11,2.15,0.423,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +O=C(O)ON(CO)C(=O)O,151.1,-0.47,107.3,3,4,1,0,10,3.51,0.345,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)N(CO)OC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,835.8,2.3,258.7,4.0,15.0,8.0,61.0,2.0,True,0.998,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(COC)C(C)(C(=O)O)C(=O)OCC(=O)O,262.3,0.38,110.1,2,5,8,0,18,3.63,0.48,True,True,True,True,True,True,True,True,True,True,CCC(COC)C(C)(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,947.0,3.15,261.5,3.0,16.0,15.0,69.0,2.0,True,0.9499,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +NCC(CC(=O)O)C(=O)O,147.1,-0.88,100.6,3,3,4,0,10,2.77,0.479,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CN)CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,831.9,1.89,252.0,4.0,14.0,11.0,61.0,2.0,True,0.9886,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCOCCOC1=C(CC(=O)O)NC(=O)CCCC1,315.3,0.87,122.2,3,5,9,1,22,2.87,0.539,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC3=C(OCCOCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CCCCC(=O)N3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,1000.1,3.64,273.5,4.0,16.0,16.0,73.0,2.0,True,0.0188,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COCCOC(C(=O)O)C(C)(O)COCCOC(C)C(=O)O,324.3,-0.64,131.8,3,7,13,0,22,3.84,0.378,True,True,True,True,True,True,True,True,True,True,COCCOC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(O)COCCOC(C)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1009.1,2.13,283.1,4.0,18.0,20.0,73.0,2.0,True,0.5145,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCOCCCCC(CC)(C(=O)O)C(=O)O,232.3,1.76,83.8,2,3,9,0,16,2.53,0.467,True,True,True,True,True,True,True,True,True,True,CCOCCCCC(CC)(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,917.0,4.53,235.2,3.0,14.0,16.0,67.0,2.0,True,0.8868,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC.O=CO.O=CO,150.2,1.21,74.6,2,2,1,0,10,2.57,0.551,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCN(CC(=O)O)C(=CC(=O)O)CCCOC,245.3,0.79,87.1,2,4,9,0,17,2.83,0.461,True,True,True,True,True,True,True,True,True,True,CCN(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)CCCOC,930.0,3.56,238.4,3.0,15.0,16.0,68.0,2.0,True,0.1386,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)CCC(CC(=O)O)C(=O)O,188.2,1.6,74.6,2,2,6,0,13,2.56,0.663,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CCC(C)C)CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,873.0,4.37,226.0,3.0,13.0,13.0,64.0,2.0,True,0.874,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC(N)(CN(CCCCCCN)CC(=O)O)C(=O)O,303.4,0.47,129.9,4,5,13,0,21,3.2,0.364,True,True,True,True,True,True,True,True,True,True,CCCC(N)(CN(CCCCCCN)CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,988.2,3.25,281.2,5.0,16.0,20.0,72.0,2.0,True,0.9996,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(CC(=O)O)(C(=O)O)C(=O)NCC,245.3,0.86,103.7,3,3,8,0,17,3.06,0.55,True,True,True,True,True,True,True,True,True,True,CCCCC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)(C(=O)NCC)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,930.0,3.63,255.1,4.0,14.0,15.0,68.0,2.0,True,0.9911,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC.O.O=CO.O=CO,154.2,-0.01,106.1,2,2,0,0,10,2.93,0.478,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCC(C)CC(=O)NC(C)CCC(CC(=O)O)CC(=O)O,301.4,2.27,103.7,3,3,11,0,21,3.19,0.543,True,True,True,True,True,True,True,True,True,True,CCC(C)CC(=O)NC(C)CCC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,986.1,5.04,255.1,4.0,14.0,18.0,72.0,3.0,True,0.9894,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC(C)C(=NC(=O)O)NC(=O)O,202.2,1.77,99.0,3,2,3,0,14,3.62,0.479,True,True,True,True,True,True,True,True,True,True,CCCC(C)C(=NC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,887.0,4.54,250.4,4.0,13.0,10.0,65.0,2.0,True,0.9954,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C.O=C(O)CCOC(=O)O,150.1,0.79,83.8,2,3,3,0,10,2.43,0.581,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)OCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,818.8,2.93,235.2,3.0,14.0,10.0,60.0,2.0,True,0.6607,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCOCCCCCC(=CN)COCC1(CC(C(=O)O)C(=O)O)CC1,357.4,2.4,119.1,3,5,15,1,25,3.3,0.304,True,True,True,True,True,True,True,True,True,True,CCOCCCCCC(=CN)COCC1(CC(C(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)N(c2ccc(N3CCNCC3)nc2)c2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)CC1,1042.2,5.17,270.4,4.0,16.0,22.0,76.0,3.0,True,0.3876,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)C1CC(C(=O)O)C1,144.1,0.18,74.6,2,2,2,1,10,2.11,0.579,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C3CC(C(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,828.9,2.95,226.0,3.0,13.0,9.0,61.0,2.0,True,0.9355,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCN(CC)C(C)=CC(C)=C(C(=O)O)C(=O)O,241.3,1.72,77.8,2,3,6,0,17,3.18,0.32,True,True,True,True,True,True,True,True,True,True,CCN(CC)C(C)=CC(C)=C(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,926.0,4.49,229.2,3.0,14.0,13.0,68.0,2.0,True,0.1102,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)(C(=O)O)N(CC(N)=O)CC(=O)O,218.2,-1.28,120.9,3,4,6,0,15,2.68,0.51,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CN(CC(N)=O)C(C)(C)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,903.0,1.49,272.3,4.0,15.0,13.0,66.0,2.0,True,0.9359,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(O)(O)CCC(CC(C)CCCC(=O)O)C(=O)O,290.4,1.84,115.1,4,4,11,0,20,3.6,0.432,True,True,True,True,True,True,True,True,True,True,CCC(O)(O)CCC(CC(C)CCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,975.1,4.61,266.4,5.0,15.0,18.0,71.0,2.0,True,0.838,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CCC(=O)O)C(=O)O,160.2,0.96,74.6,2,2,5,0,11,2.45,0.628,True,True,True,True,True,True,True,True,True,True,CCC(CCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,844.9,3.73,226.0,3.0,13.0,12.0,62.0,2.0,True,0.8845,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCOCCOCCC(CCO)C(C=CCOCC(=O)O)OC(=O)O,364.4,1.15,131.8,3,7,16,0,25,3.87,0.209,True,True,True,True,True,True,True,True,True,True,CCOCCOCCC(CCO)C(C=CCOCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1049.2,3.92,283.1,4.0,18.0,23.0,76.0,2.0,True,0.3196,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCN(CC(=O)O)CC(=O)O,189.2,0.26,77.8,2,3,7,0,13,2.01,0.6,True,True,True,True,True,True,True,True,True,True,CCCCN(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,874.0,3.03,229.2,3.0,14.0,14.0,64.0,2.0,True,0.9788,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C#CCCCNC(=C)CCOc1cccc(CC(=O)O)c1CC(=O)O,345.4,2.23,95.9,3,4,12,1,25,2.89,0.397,True,True,True,True,True,True,True,True,True,True,C#CCCCNC(=C)CCOc1cccc(CC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1030.2,5.0,247.2,4.0,15.0,19.0,76.0,2.0,True,0.1883,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C(=O)O)N(C)CC(=O)O,161.2,-0.52,77.8,2,3,4,0,11,2.63,0.579,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CN(C)C(C)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,845.9,2.25,229.2,3.0,14.0,11.0,62.0,2.0,True,0.945,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCCOCCOCCC(O)C(=O)O,250.2,-0.28,113.3,3,5,11,0,17,2.76,0.432,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(O)CCOCCOCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,935.0,2.49,264.7,4.0,16.0,18.0,68.0,2.0,True,0.7207,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)CCC(C(=O)O)C(=O)O,174.2,1.21,74.6,2,2,5,0,12,2.22,0.614,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CCC(C)C)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,859.0,3.98,226.0,3.0,13.0,12.0,63.0,2.0,True,0.8591,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C(=O)O)=C(C)C(=O)O,144.1,0.49,74.6,2,2,2,0,10,2.42,0.553,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)=C(C)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,828.9,3.26,226.0,3.0,13.0,9.0,61.0,2.0,True,0.4547,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C=C(NN=C(C(=O)O)C1=CCC1)NC(=O)CC(=O)O,267.2,-0.2,128.1,4,5,7,1,19,3.49,0.287,True,True,True,True,True,True,True,True,True,True,C=C(NN=C(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1=CCC1)NC(=O)CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,952.0,2.57,279.5,5.0,16.0,14.0,70.0,2.0,True,0.0325,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(CCN(CC(=O)O)C(C)CO)C(=O)O,233.3,-0.14,98.1,3,4,8,0,16,3.33,0.54,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)CCN(CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)CO)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,918.0,2.64,249.4,4.0,15.0,15.0,67.0,2.0,True,0.8414,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCNC(=O)C(CCCCC(=O)O)C(=O)O,231.2,0.47,103.7,3,3,8,0,16,2.63,0.416,True,True,True,True,True,True,True,True,True,True,CCNC(=O)C(CCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,916.0,3.24,255.1,4.0,14.0,15.0,67.0,2.0,True,0.9906,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COC(C)(CCCC(C)C(O)C(=O)O)CC(=O)O,262.3,1.12,104.1,3,4,9,0,18,3.81,0.575,True,True,True,True,True,True,True,True,True,True,COC(C)(CCCC(C)C(O)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,947.1,3.89,255.4,4.0,15.0,16.0,69.0,2.0,True,0.492,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.54,0.608,True,True,True,True,True,True,True,True,True,True,CCC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,830.9,3.34,226.0,3.0,13.0,11.0,61.0,2.0,True,0.9029,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CC)(CCC(=O)O)C(C)OCC(=O)O,246.3,2.15,83.8,2,3,9,0,17,3.41,0.651,True,True,True,True,True,True,True,True,True,True,CCC(CC)(CCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)OCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,931.1,4.92,235.2,3.0,14.0,16.0,68.0,2.0,True,0.7277,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC(CC)N(C)N=NC(C(=O)O)C(=O)O,245.3,1.4,102.6,2,4,8,0,17,3.96,0.382,True,True,True,True,True,True,True,True,True,True,CCCC(CC)N(C)N=NC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,930.0,4.17,253.9,3.0,15.0,15.0,68.0,2.0,True,0.808,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCOC(C(=O)O)C(=O)O,162.1,-0.05,83.8,2,3,5,0,11,2.6,0.554,True,True,True,True,True,True,True,True,True,True,CCCOC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,846.9,2.72,235.2,3.0,14.0,12.0,62.0,2.0,True,0.9575,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCOCc1occ(C(=O)O)c1OCC(=O)O,244.2,0.98,106.2,2,5,7,1,17,2.75,0.736,True,True,True,True,True,True,True,True,True,True,CCOCc1occ(C(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1OCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,929.0,3.75,257.6,3.0,16.0,14.0,68.0,2.0,True,0.4723,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)C1CC(CC(=O)C(=O)O)(C(=O)O)C1,228.2,1.17,91.7,2,3,5,1,16,2.87,0.689,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C3(CC(=O)C(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC(C(C)C)C3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,913.0,3.94,243.0,3.0,14.0,12.0,67.0,2.0,True,0.5251,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC(N)=C(CCCCC(=O)O)CCC(=O)O,257.3,2.51,100.6,3,3,10,0,18,2.7,0.522,True,True,True,True,True,True,True,True,True,True,CCCC(N)=C(CCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,942.1,5.28,252.0,4.0,14.0,17.0,69.0,3.0,True,0.8388,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CC(C)C(C(=O)O)=C(C)O)(OC)C(=O)O,260.3,1.81,104.1,3,4,7,0,18,4.03,0.476,True,True,True,True,True,True,True,True,True,True,CCC(CC(C)C(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)=C(C)O)(OC)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,945.0,4.58,255.4,4.0,15.0,14.0,69.0,2.0,True,0.2014,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COC(C)(C)CC(CC(=O)O)=C(CC(=O)O)OCCO,290.3,1.01,113.3,3,5,10,0,20,3.42,0.514,True,True,True,True,True,True,True,True,True,True,COC(C)(C)CC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)=C(CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)OCCO,975.1,3.79,264.7,4.0,16.0,17.0,71.0,2.0,True,0.3239,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCCC(C(=O)O)C(=O)O,188.2,1.74,74.6,2,2,7,0,13,2.01,0.471,True,True,True,True,True,True,True,True,True,True,CCCCCCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,873.0,4.51,226.0,3.0,13.0,14.0,64.0,2.0,True,0.9716,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=CCC(CC(=O)O)CC(=O)O,174.2,0.14,91.7,2,3,6,0,12,2.62,0.559,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC(CC=O)CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,858.9,2.91,243.0,3.0,14.0,13.0,63.0,2.0,True,0.9607,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C=CN(C=N)C(C)=C(C(=O)O)C(=O)O,198.2,0.48,101.7,3,3,5,0,14,3.98,0.196,True,True,True,True,True,True,True,True,True,True,C=CN(C=N)C(C)=C(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,882.9,3.25,253.1,4.0,14.0,12.0,65.0,2.0,True,0.3558,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(=O)O.CCCC(=O)O,148.2,0.96,74.6,2,2,2,0,10,1.76,0.611,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +O=C(O)NC1CN(C(=O)O)CCN1,189.2,-0.84,101.9,4,3,1,1,13,3.44,0.431,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)N3CCNC(NC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,873.9,1.93,253.3,5.0,14.0,8.0,64.0,2.0,True,0.9127,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1,288.3,-0.72,99.5,2,6,7,1,20,2.81,0.359,True,True,True,True,True,True,True,True,True,True,COCCOC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)=C(C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1)N1CCN(C)CC1,973.1,2.05,250.9,3.0,17.0,14.0,71.0,2.0,True,0.1256,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCC1(O)CCC(C(=O)O)CC1,216.2,0.86,94.8,3,3,4,1,15,2.51,0.647,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C3CCC(O)(CCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,901.0,3.63,246.2,4.0,14.0,11.0,66.0,2.0,True,0.9178,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCOCC(O)=C(C=O)CNCCC(C(=O)O)C(=O)O,289.3,-0.2,133.2,4,6,11,0,20,3.28,0.135,True,True,True,True,True,True,True,True,True,True,CCOCC(O)=C(C=O)CNCCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,974.0,2.57,284.5,5.0,17.0,18.0,71.0,2.0,True,0.0965,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(=O)NC(CC(=O)O)C(=O)O,217.2,0.22,103.7,3,3,7,0,15,2.24,0.566,True,True,True,True,True,True,True,True,True,True,CCCCC(=O)NC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,902.0,2.99,255.1,4.0,14.0,14.0,66.0,2.0,True,0.9701,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CC)(CC(=O)O)C(=O)O,174.2,1.35,74.6,2,2,5,0,12,2.5,0.659,True,True,True,True,True,True,True,True,True,True,CCC(CC)(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,859.0,4.12,226.0,3.0,13.0,12.0,63.0,2.0,True,0.9484,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +Cc1ccc(CC(COCC(=O)O)(C(=O)O)C(=O)NCCCO)nn1,355.3,-1.0,158.9,4,7,11,1,25,3.44,0.288,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(COCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)(Cc3ccc(C)nn3)C(=O)NCCCO)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,1040.1,1.77,310.3,5.0,18.0,18.0,76.0,2.0,True,0.8391,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC1CN(CC(=O)O)CCC1NCCCCC(=O)O,300.4,1.41,89.9,3,4,10,1,21,3.09,0.529,True,True,True,True,True,True,True,True,True,True,CCCC1CN(CC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCC1NCCCCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,985.2,4.18,241.2,4.0,15.0,17.0,72.0,2.0,True,0.9987,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(CC=O)N(CC(=O)O)C(C)CC(=O)O,231.2,0.21,94.9,2,4,8,0,16,3.62,0.58,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC(C)N(CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)CC=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,916.0,2.98,246.3,3.0,15.0,15.0,67.0,2.0,True,0.96,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +Cc1cc(C(=O)O)c(C(=O)O)n1C,183.2,0.73,79.5,2,2,2,1,13,2.41,0.708,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)c3c(C(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc(C)n3C)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,867.9,3.5,230.9,3.0,13.0,9.0,64.0,2.0,True,0.9527,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C=C(N)COCCOCC(OCCN(CC)C(CN)C(=O)O)C(=O)O,363.4,-1.3,157.6,4,8,16,0,25,3.86,0.243,True,True,True,True,True,True,True,True,True,True,C=C(N)COCCOCC(OCCN(CC)C(CN)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1048.2,1.47,308.9,5.0,19.0,23.0,76.0,2.0,True,0.065,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)C(C(=O)O)N(C)CC(=O)O,189.2,0.11,77.8,2,3,5,0,13,2.9,0.642,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CN(C)C(C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)C)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,874.0,2.88,229.2,3.0,14.0,12.0,64.0,2.0,True,0.9582,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(C)C(C(=O)O)C(=O)O,160.2,0.82,74.6,2,2,4,0,11,2.77,0.597,True,True,True,True,True,True,True,True,True,True,CCC(C)C(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,844.9,3.59,226.0,3.0,13.0,11.0,62.0,2.0,True,0.9943,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(COCCC(CC)C(=O)O)OC(CO)C(=O)O,292.3,0.74,113.3,3,5,12,0,20,3.8,0.455,True,True,True,True,True,True,True,True,True,True,CCC(COCCC(CC)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC(CO)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,977.1,3.52,264.7,4.0,16.0,19.0,71.0,2.0,True,0.3195,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCCCCCCCCCCCC(=O)O,258.4,3.84,74.6,2,2,13,0,18,1.52,0.492,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCCCCCCCCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,943.1,6.61,226.0,3.0,13.0,20.0,69.0,3.0,True,0.9885,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +NC(=O)C(C(=O)O)C(=O)O,147.1,-1.74,117.7,3,3,3,0,10,2.61,0.409,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C(N)=O)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,831.8,1.03,269.1,4.0,14.0,10.0,61.0,2.0,True,0.9697,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COCCOCCCN(C)CCC(CC(=O)O)C(=O)O,291.3,0.54,96.3,2,5,13,0,20,2.86,0.478,True,True,True,True,True,True,True,True,True,True,COCCOCCCN(C)CCC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,976.1,3.31,247.7,3.0,16.0,20.0,71.0,2.0,True,0.7582,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C.O=C(O)CCCC(=O)O,148.2,0.96,74.6,2,2,4,0,10,1.9,0.622,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,816.9,3.1,226.0,3.0,13.0,11.0,60.0,2.0,True,0.9483,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCN(CCC(=O)O)C1CC(C(=O)O)C1,229.3,1.04,77.8,2,3,7,1,16,2.38,0.682,True,True,True,True,True,True,True,True,True,True,CCCN(CCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CC(C(=O)N(c2ccc(N3CCNCC3)nc2)c2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)C1,914.0,3.81,229.2,3.0,14.0,14.0,67.0,2.0,True,0.9966,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(CCCC(=O)O)C(=O)O,160.2,0.96,74.6,2,2,5,0,11,2.39,0.628,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,844.9,3.73,226.0,3.0,13.0,12.0,62.0,2.0,True,0.9346,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C.CCC.O=C(O)CCC(=O)O,178.2,1.99,74.6,2,2,3,0,12,1.97,0.693,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,802.8,2.71,226.0,3.0,13.0,10.0,59.0,2.0,True,0.9389,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(=O)O.O=C(O)CCO,164.2,-0.07,94.8,3,3,3,0,11,2.08,0.543,False,False,True,True,True,True,True,True,True,False,,,,,,,,,,False,,assembly failed +CCC(CC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.54,0.608,True,True,True,True,True,True,True,True,True,True,CCC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,830.9,3.34,226.0,3.0,13.0,11.0,61.0,2.0,True,0.9029,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COCCOCCC(OC(CCOC)C(=O)O)C(C)(C)C(=O)O,336.4,1.03,111.5,2,6,14,0,23,3.63,0.452,True,True,True,True,True,True,True,True,True,True,COCCOCCC(OC(CCOC)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1021.1,3.8,262.9,3.0,17.0,21.0,74.0,2.0,True,0.6984,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +COCCNCC(C#CCCCCCN)(CCC(=O)O)CCC(=O)O,356.5,1.46,121.9,4,5,15,0,25,3.13,0.259,True,True,True,True,True,True,True,True,True,True,COCCNCC(C#CCCCCCN)(CCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1041.2,4.23,273.2,5.0,16.0,22.0,76.0,2.0,True,0.9929,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(CCCC(=O)O)CCC(=O)O,230.3,2.91,74.6,2,2,10,0,16,2.51,0.605,True,True,True,True,True,True,True,True,True,True,CCCCC(CCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,915.1,5.68,226.0,3.0,13.0,17.0,67.0,3.0,True,0.9881,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C.O=C(O)C(CO)C(=O)O,150.1,-0.6,94.8,3,3,3,0,10,2.8,0.467,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CO)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,818.8,1.54,246.2,4.0,14.0,10.0,60.0,2.0,True,0.7455,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCC(NC(C)C(=O)O)C(=O)O,217.3,1.08,86.6,3,3,8,0,15,2.72,0.53,True,True,True,True,True,True,True,True,True,True,CCCCCC(NC(C)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,902.0,3.85,238.0,4.0,14.0,15.0,66.0,2.0,True,0.9718,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +NCCC1CC2CCN1CCC(OC(=O)O)(C(=O)O)CCO2,316.4,0.5,122.3,3,6,4,3,22,5.51,0.641,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C3(OC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CCOC4CCN(CC3)C(CCN)C4)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,1001.1,3.27,273.7,4.0,17.0,11.0,73.0,2.0,True,0.9375,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +NC(CCCC1(C(=O)O)CCC1)C(=O)O,215.2,0.82,100.6,3,3,6,1,15,2.84,0.609,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(N)CCCC3(C(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CCC3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,900.0,3.59,252.0,4.0,14.0,13.0,66.0,2.0,True,0.997,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CN(N=O)C(C)(C(=O)O)C(=O)O,176.1,-0.47,107.3,2,4,4,0,12,3.43,0.34,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)(C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)N(C)N=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,860.9,2.3,258.6,3.0,15.0,11.0,63.0,2.0,True,0.985,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCCC(C)(C)C(CC(=O)O)=C(C)C(=O)O,270.4,3.86,74.6,2,2,9,0,19,2.75,0.493,True,True,True,True,True,True,True,True,True,True,CCCCCCC(C)(C)C(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)=C(C)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,955.1,6.63,226.0,3.0,13.0,16.0,70.0,3.0,True,0.7624,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.54,0.608,True,True,True,True,True,True,True,True,True,True,CCC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,830.9,3.34,226.0,3.0,13.0,11.0,61.0,2.0,True,0.9029,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCOCCOC(=CC(=O)O)NCCCC(=O)O,275.3,0.81,105.1,3,5,12,0,19,2.76,0.275,True,True,True,True,True,True,True,True,True,True,CCCOCCOC(=CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,960.1,3.58,256.5,4.0,16.0,19.0,70.0,2.0,True,0.0801,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCC(=O)CC(=O)O,160.1,-0.11,91.7,2,3,5,0,11,2.13,0.547,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC(=O)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,844.9,2.67,243.0,3.0,14.0,12.0,62.0,2.0,True,0.9536,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)C(CC(=O)O)C(=O)O,160.2,0.82,74.6,2,2,4,0,11,2.6,0.638,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)C)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,844.9,3.59,226.0,3.0,13.0,11.0,62.0,2.0,True,0.6282,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CC(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.54,0.608,True,True,True,True,True,True,True,True,True,True,CCC(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,830.9,3.34,226.0,3.0,13.0,11.0,61.0,2.0,True,0.9029,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCCC(CO)CC(C(=O)O)C(=O)O,232.3,1.35,94.8,3,3,9,0,16,2.88,0.412,True,True,True,True,True,True,True,True,True,True,CCCCCC(CO)CC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,917.0,4.12,246.2,4.0,14.0,16.0,67.0,2.0,True,0.9072,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)C1CC(C(=O)O)C1,144.1,0.18,74.6,2,2,2,1,10,2.11,0.579,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C3CC(C(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,828.9,2.95,226.0,3.0,13.0,9.0,61.0,2.0,True,0.9355,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(O)C(CC(=O)O)C(=O)O,162.1,-0.46,94.8,3,3,4,0,11,3.07,0.52,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,846.9,2.31,246.2,4.0,14.0,11.0,62.0,2.0,True,0.5115,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCOCC(=O)CCN(CCCCCCC(=O)O)CCC(=O)O,331.4,1.79,104.1,2,5,16,0,23,2.4,0.415,True,True,True,True,True,True,True,True,True,True,CCOCC(=O)CCN(CCCCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,1016.2,4.57,255.5,3.0,16.0,23.0,74.0,2.0,True,0.7478,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCC(=CCOc1ccccc1)C(=O)O,250.3,1.94,83.8,2,3,7,1,18,2.15,0.722,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(=CCOc3ccccc3)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,935.0,4.71,235.2,3.0,14.0,14.0,69.0,2.0,True,0.4713,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)CNC(CCC=O)C(CC(=O)O)CC(=O)O,273.3,1.15,103.7,3,4,11,0,19,3.39,0.488,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC(CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(CCC=O)NCC(C)C)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,958.1,3.92,255.1,4.0,15.0,18.0,70.0,2.0,True,0.9876,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC(C(=O)O)C(=O)O,146.1,0.57,74.6,2,2,4,0,10,2.14,0.568,True,True,True,True,True,True,True,True,True,True,CCCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,830.9,3.34,226.0,3.0,13.0,11.0,61.0,2.0,True,0.9929,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CN(CC(=O)O)C1(CC(=O)O)CCC1,201.2,0.4,77.8,2,3,5,1,14,2.69,0.673,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC3(N(C)CC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CCC3)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,886.0,3.17,229.2,3.0,14.0,12.0,65.0,2.0,True,0.9627,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C.O=C(O)CCCC(=O)O,148.2,0.96,74.6,2,2,4,0,10,1.9,0.622,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,816.9,3.1,226.0,3.0,13.0,11.0,60.0,2.0,True,0.9483,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(NCCCCC(O)CCCCNCC(=O)O)C(=O)O,304.4,0.42,118.9,5,5,14,0,21,3.08,0.295,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C)NCCCCC(O)CCCCNCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,989.1,3.2,270.3,6.0,16.0,21.0,72.0,3.0,True,0.5043,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(=O)NC(C(=O)O)C(=O)O,203.2,-0.17,103.7,3,3,6,0,14,2.22,0.52,True,True,True,True,True,True,True,True,True,True,CCCCC(=O)NC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,888.0,2.6,255.1,4.0,14.0,13.0,65.0,2.0,True,0.9714,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +O=C(O)CCCC(=O)CC(=O)O,174.2,0.29,91.7,2,3,6,0,12,2.1,0.564,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC(=O)CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,858.9,3.06,243.0,3.0,14.0,13.0,63.0,2.0,True,0.9607,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCN(CCCC(=O)O)CCC(=O)C(=O)O,259.3,1.0,94.9,2,4,11,0,18,2.31,0.537,True,True,True,True,True,True,True,True,True,True,CCCCN(CCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,944.1,3.77,246.3,3.0,15.0,18.0,69.0,2.0,True,0.9642,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCC(=CC(=O)O)CCOCCOCC(=O)O,260.3,1.31,93.1,2,4,11,0,18,2.69,0.429,True,True,True,True,True,True,True,True,True,True,CCCC(=CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCOCCOCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,945.0,4.08,244.4,3.0,15.0,18.0,69.0,2.0,True,0.6606,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +NCCC(CC(=O)O)C(=O)O,161.2,-0.49,100.6,3,3,5,0,11,2.74,0.505,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CCN)CC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,845.9,2.28,252.0,4.0,14.0,12.0,62.0,2.0,True,0.9908,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)(C)NC(CCCCC(=O)O)C(=O)O,231.3,1.47,86.6,3,3,7,0,16,2.62,0.578,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)NC(C)(C)C)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,916.1,4.24,238.0,4.0,14.0,14.0,67.0,2.0,True,0.9443,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCN(CC(=O)O)C(C)CCC(=O)O,203.2,0.65,77.8,2,3,7,0,14,2.71,0.635,True,True,True,True,True,True,True,True,True,True,CCN(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)CCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,888.0,3.42,229.2,3.0,14.0,14.0,65.0,2.0,True,0.9745,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCNC(CCOCC(O)=C(C)C(=O)O)CCC(=O)O,303.4,1.54,116.1,4,5,12,0,21,3.28,0.245,True,True,True,True,True,True,True,True,True,True,CCCNC(CCOCC(O)=C(C)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,988.1,4.31,267.5,5.0,16.0,19.0,72.0,2.0,True,0.3116,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)(N)C(C(=O)O)C(=O)O,161.2,-0.49,100.6,3,3,3,0,11,2.81,0.485,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)N)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,845.9,2.28,252.0,4.0,14.0,10.0,62.0,2.0,True,0.9621,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(CCCCC(=O)O)C(=O)O,188.2,1.74,74.6,2,2,7,0,13,2.4,0.597,True,True,True,True,True,True,True,True,True,True,CCC(CCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,873.0,4.51,226.0,3.0,13.0,14.0,64.0,2.0,True,0.91,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(CCC(CN(C)C)C(NC)C(=O)O)C(=O)O,302.4,1.51,89.9,3,4,12,0,21,3.59,0.506,True,True,True,True,True,True,True,True,True,True,CCCCC(CCC(CN(C)C)C(NC)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,987.2,4.28,241.2,4.0,15.0,19.0,72.0,2.0,True,0.9238,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCN=C1OC(C(=O)COC)=C(C(=O)O)C1C(=O)O,271.2,-0.31,122.5,2,6,6,1,19,3.96,0.679,True,True,True,True,True,True,True,True,True,True,CCN=C1OC(C(=O)COC)=C(C(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,956.0,2.46,273.9,3.0,17.0,13.0,70.0,2.0,True,0.6686,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +NC(CCC(=O)O)CC(=O)O,161.2,-0.35,100.6,3,3,5,0,11,2.63,0.511,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CC(N)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,845.9,2.42,252.0,4.0,14.0,12.0,62.0,2.0,True,0.9908,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CC(C)(CCCN)CCC(C(=O)O)C(=O)O,231.3,1.32,100.6,3,3,8,0,16,2.71,0.547,True,True,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)C(CCC(C)(C)CCCN)C(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,916.1,4.09,252.0,4.0,14.0,15.0,67.0,2.0,True,0.9816,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(C(=O)O)C(Cc1cc(C)[nH]n1)C(=O)O,240.3,1.07,103.3,3,3,6,1,17,3.53,0.69,True,True,True,True,True,True,True,True,True,True,CCC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(Cc1cc(C)[nH]n1)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,925.0,3.84,254.6,4.0,14.0,13.0,68.0,2.0,True,0.9854,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCC(C)(C(=O)O)C(=O)O,146.1,0.57,74.6,2,2,3,0,10,2.67,0.571,True,True,True,True,True,True,True,True,True,True,CCC(C)(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,830.9,3.34,226.0,3.0,13.0,10.0,61.0,2.0,True,0.995,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCN(C(=O)C(=O)O)C(C)CC(=O)O,203.2,-0.22,94.9,2,3,4,0,14,2.95,0.616,True,True,True,True,True,True,True,True,True,True,CCN(C(=O)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)CC(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,888.0,2.55,246.3,3.0,14.0,11.0,65.0,2.0,True,0.9144,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +C.CN.O=C(O)CCC(=O)O,165.2,0.15,100.6,3,3,3,0,11,2.11,0.552,False,False,True,True,True,True,True,True,True,True,CC(=O)c1c(C)c2cnc(N(C(=O)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O,802.8,2.71,226.0,3.0,13.0,10.0,59.0,2.0,True,0.9389,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. +CCCCC(=O)CC(C(=O)O)C(=O)O,202.2,0.92,91.7,2,3,7,0,14,2.4,0.599,True,True,True,True,True,True,True,True,True,True,CCCCC(=O)CC(C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N(c1ccc(N2CCNCC2)nc1)c1ncc2c(C)c(C(C)=O)c(=O)n(C3CCCC3)c2n1,887.0,3.69,243.0,3.0,14.0,14.0,65.0,2.0,True,0.9788,CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. Uses cooh (diacid) linker chemistry — same as BRD9-VHL. diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/hard_only_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/hard_only_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..6d7b2fd75ec1e670fbd6890558e9e50783226202 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/hard_only_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED CO.CONC(=O)O.O=CO +DISCONNECTED CC.CCN.O=C(O)CCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +DISCONNECTED O=C(O)CC1C=CCCCCCCN1.O=C(O)CCCO +DISCONNECTED CCC.CCCC(=O)O.O=C(O)CO +DISCONNECTED CCC(=O)O.O=CCC(=O)O +DISCONNECTED CCC(C)C.O=C(O)CCC(=O)O +DISCONNECTED CC.O=C(O)CCCCCCCCCCC(=O)O +DISCONNECTED CC(=O)NCCNCCNC(=O)O.O=C(O)c1ccccc1 +DISCONNECTED C.C#CC(=O)O.O=C(O)CNCCO +DISCONNECTED C.CC(CCOCCC(=O)O)C(=O)O +DISCONNECTED N.N.O=CCCC1C(CCCCCCC(=O)O)C1C(=O)O +DISCONNECTED C.CCNCCCNC(=O)CCCCCC(C(=O)O)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCCC(=O)O.COCO +INVALID +DISCONNECTED C.CCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CC(C)C(=O)O +INVALID +DISCONNECTED CC.CCCC(=O)NOC(=O)O.O=CO +DISCONNECTED C.N.O=CC(=O)O.O=CO +DISCONNECTED C.COC.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCC(=O)O +DISCONNECTED CC(=O)O.N.NCC(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +DISCONNECTED CCCCCC.N.O=C(O)CC(=O)O +DISCONNECTED NCCC1CCCC1.O=C(O)CC(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +DISCONNECTED C=C(N)CCC(C(=O)O)C(C)C(=O)O.O +DISCONNECTED CCC(=O)O.CCC(=O)O +DISCONNECTED CC(=O)O.CC=O.CCCCCC(=O)O +DISCONNECTED C.CC.CC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCOC(C)=CC=C(C)C(=O)O +DISCONNECTED C#C.CCOCCO.O=C(O)CCC(=O)O +AssemblyReady CC(CCC(=O)O)=C(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CC(N)C(=O)O +INVALID +DISCONNECTED CC(OCCOCCN)C(=O)O.NCCC1C=NC(C(=O)O)=C1 +DISCONNECTED C=CC(=CC=CCCCCCCC(=O)O)CCCC.NCC(=O)O +AssemblyReady COCNOCCNCCOC(CCOC(=O)O)C(=O)O +DISCONNECTED C.CCC(=O)O.N.O=CNCC(=O)O +DISCONNECTED CC.CC.CC.O=C(O)CC(=O)O +DISCONNECTED CCCCCN1CCN1C(=O)O.CCN.O=CO +DISCONNECTED CC(=O)O.CCCCCC(CC)C(=O)O +DISCONNECTED C.C.CC(=O)O.CCC(=O)O +DISCONNECTED COCO.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady CCOC(CCCCCOCC(=O)O)C(=O)O +DISCONNECTED CC.CCC(CN)C(=O)O.CCCC(=O)O +DISCONNECTED CCC(=O)O.CCOC(COCCN)C(=O)O +DISCONNECTED CC(=O)O.NCCS.O=CCCC(=O)O +DISCONNECTED CCCC.CCCCC.O=C(O)CCCCC(=O)O +DISCONNECTED C.CN.O.O=CO.O=CO +INVALID +INVALID +DISCONNECTED CCCCCCC(=O)O.CCCCCCC(=O)O +DISCONNECTED C.C=CC.O=CO.O=CO +INVALID +DISCONNECTED CC(=O)O.CCC1(C(=O)O)CCN(CN)CC1 +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +DISCONNECTED C=C.CCC(=O)O.COCCOCC(=O)O +DISCONNECTED C.O=C(O)CCCCCCCC(=O)O +DISCONNECTED C=CC(=CC)C(=O)O.CC(=O)O +DISCONNECTED CCC(=O)O.CCCOC(COCCOCCOCC)OCC(=O)O +DISCONNECTED CC.CCOCCOCC(=O)O.O=C(O)CCOCCO +DISCONNECTED CCC(=O)O.CNCNCc1ncccc1C(=O)O +DISCONNECTED C.CCCCC.CO.O=C(O)CC(=O)O +DISCONNECTED CC(=O)NCCC(=O)O.O=C(O)C1CCN1 +DISCONNECTED C.C.CC(=O)O.NC(=O)O +DISCONNECTED CCC(C)(CCCC(=O)O)C(=O)O.CO +DISCONNECTED C.CC(=O)O.CC=CC(=O)O +AssemblyReady O=C(O)CCC(=O)NCCNC1CNC1C(=O)O +DISCONNECTED CCC(=O)O.COC(=O)O.O +DISCONNECTED C.CC.CC.N.O=C(O)CC(=O)O +DISCONNECTED CCN.O=C(O)CCCC(=O)O +DISCONNECTED CC.CC(=O)O.CCCCCC=O.O=CO +DISCONNECTED COC(=O)O.O=Cc1cn(COC(=O)O)nn1 +DISCONNECTED COCCC(=O)O.COCCNCCCC=O.O=CO +AssemblyReady O=C(O)CCCCCOCCOCCOCCOCCOCC(=O)O +DISCONNECTED CCCCCCN.O=CC(=O)O.O=CO +DISCONNECTED CCCCCCCCCC(=O)O.NCCCCCCCCCC(=O)O +DISCONNECTED N=NN(CCOCCO)C(N)=O.O=CO.O=CO +DISCONNECTED C.C=CC.N.O=CO.O=CO +DISCONNECTED CNC(=O)O.CO.O=CO +DISCONNECTED CC(=O)O.CCC(=O)NCCCCCCC(=O)O +DISCONNECTED CN.O=C(O)CCC(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.CCCCCC(C)=CCNC(C)=O +DISCONNECTED C#CCCOCCOCCOCC.O=C(O)COCC(=O)O +AssemblyReady O=C(O)C(CCC1CCCCCC1)C(=O)O +DISCONNECTED C.CC.N.O=CO.O=CO +DISCONNECTED CC(N)C(C(=O)O)=C(N)CCC(=O)O.CCO +DISCONNECTED COCCCC(=O)O.NCC(=O)O +DISCONNECTED C#CCNC(C)=O.O=C(O)CCCCCCCCC(=O)O +DISCONNECTED CCCC=O.O=C(O)CCCCCO.O=CO +DISCONNECTED CC.CC(C(=O)O)C(=O)O +DISCONNECTED C#CCC(=O)O.CCOCCCCCCOCCC(=O)O +DISCONNECTED CC.CC(=O)O.CCOCC(=O)O.N +DISCONNECTED CCCC.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/hard_only_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/hard_only_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..7cc963ae16f8d2bac6ccf29577c55ac64435b908 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/hard_only_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady O=C(O)CCNCNCCOCCOCCOCCC(=O)O +AssemblyReady O=C(O)CCCCCCCCCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED O=C(O)CCOCCOOCOCCO.O=C(O)CO +AssemblyReady CCOCCCN(CCN1CCC(C(=O)O)CC1)CC(=O)O +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CNCC(=O)O.O=CO +DISCONNECTED CCC.NCCCC(C(=O)O)C(=O)O +DISCONNECTED CN.O=C(O)CCCC(=O)O +AssemblyReady O=C(O)NCCCCCCNC(=O)O +AssemblyReady CCCCOCCCC(CCOCCCCCCC(=O)O)C(=O)O +DISCONNECTED O=C(O)CC(=O)O.O=C1CCCCCCCCCN1 +INVALID +DISCONNECTED C.C.CC(=O)O.CC(=O)O +DISCONNECTED CC=O.O=C(O)CC(=O)O +DISCONNECTED CC(C(=O)O)C(=O)O.CN +DISCONNECTED C.C.CCCCCCCCC(=O)O.CCOCCCCCCC(=O)O +DISCONNECTED CC(=O)O.CC(CC=O)C(=O)O.CCCC +DISCONNECTED NCC=O.O=CO.O=CO +DISCONNECTED C.CC(=O)O.CCC(C)C(=O)O +DISCONNECTED CCOOC.O=C(O)C(CO)C(=O)O +DISCONNECTED CCOC.NCCOCCOO.O=C(O)CC(=O)O +DISCONNECTED CCCCC1(C=O)CCN1CC.COCCOCCC(=O)O.O=CO +DISCONNECTED CCCNCNC(=O)O.O.O=CO +DISCONNECTED CC(=O)O.CC=C(CN)C(C(=O)O)=C(N)COCCOOC +DISCONNECTED C1COO1.CC(=O)O.CC=O.CCN.O=CO +DISCONNECTED CCO.O=C(O)CCCCOCCOCCOCC(=O)O +DISCONNECTED CC(=O)O.CCOCCC(=O)O.CCOCCOCCNC(=O)CO +DISCONNECTED C.CCC=O.CNC(=O)O.O=CO +DISCONNECTED O=C(O)NCCO.O=CO +DISCONNECTED CC.CCOCCOCCOCC(OCCC(=O)O)C(=O)O +DISCONNECTED CCCCC.CCOC(=O)O.O=CO +DISCONNECTED C=Cc1ccc(OCC)cc1.O=C(O)CCCOCCOCC(=O)O +DISCONNECTED CC.CCC.O=C(O)CC(=O)O +AssemblyReady O=C(O)COCCOCCOCCNC(=O)O +AssemblyReady O=CCC(=O)NCCCC(C(=O)O)C(=O)O +DISCONNECTED CC.CNC(C)=O.O=CO.O=CO +DISCONNECTED C.CCC(=O)O.CCCC(=O)O +AssemblyReady O=C(O)NCCNOCC(=O)C(=O)O +DISCONNECTED CCC(=O)O.CCOCCOCCOCCC(=O)O +DISCONNECTED O=C(O)CO.O=C(O)CO +DISCONNECTED C=C.CC.O=CO.O=CO +DISCONNECTED CCCCC.O=C(O)CCCCCN1CCC(C(=O)O)CC1 +DISCONNECTED C.CCNC(=O)O.O=CO +DISCONNECTED CCC(=O)O.CCC(=O)O.CCNCO +DISCONNECTED CC(CC(=O)O)C(=O)O.CNC(C)=O +DISCONNECTED CCC(=O)O.CCCOCNOCCNC(=O)O +DISCONNECTED CC(=O)O.CC(=O)O.CN +DISCONNECTED CC(=O)NCCCCC(=O)O.CCCCC(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +DISCONNECTED CC=O.O=C(O)CCCOCC(=O)O +DISCONNECTED CC(=O)O.CCCCC(=O)O +DISCONNECTED CCCCCC(=O)O.O=CCCC(=O)O +DISCONNECTED C.O=C(O)CCOCC(=O)O +DISCONNECTED CCOCCOCCOCCN.O=C(O)CC(=O)O +DISCONNECTED CCOCCOCCOCCOCCN.N.O=CCC(=O)O.O=CO +DISCONNECTED CCO.NCCCCCNC(=O)O.O=CO +DISCONNECTED CCNC1CC1O.O=CO.O=CO +DISCONNECTED CCCN.NC(=O)O.O=CO +DISCONNECTED CCOCCOC.O=C(O)CCCCCC(=O)O +DISCONNECTED C.NCC(CC(=O)O)C(=O)O +DISCONNECTED C.CCO.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCOCCOCCOCCOCCC(=O)O +AssemblyReady O=C(O)CCCCCCCCCC(=O)O +DISCONNECTED CC.CC(=O)O.NCN.O=C(O)CC(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O.N.N.O=CO +INVALID +AssemblyReady CNCN(CC(=O)O)C(C)C(=O)O +DISCONNECTED CCCCc1ccn(C)n1.CCOC(CC(=O)O)C(=O)O +DISCONNECTED CCCCC(=O)O.CCCCCNC(C)=O.COCCOCC(=O)O +AssemblyReady CC(C)OCC(C(=O)O)C(=O)O +DISCONNECTED CN1CCC(C(=O)O)CC1.O=C(O)CCCCCOC1CCNCC1 +DISCONNECTED CCC(=O)O.CCOCCOC.CCOCCOCC(=O)O +DISCONNECTED CCOCCOC.NC(C(=O)O)C(=O)O +DISCONNECTED C.CC(N)(C(=O)O)C(=O)O +DISCONNECTED C.CC.O.O=CO.O=CO +DISCONNECTED CCC(=O)N=CCOCC(=O)O.CCCO.O=C(O)CO +DISCONNECTED CNC.O=C(O)CC(=O)O +DISCONNECTED C.COCCOC(=O)O.O.O=CC(=O)O +DISCONNECTED CC(=O)O.CCOCCNC(=O)CC(=O)O +DISCONNECTED CNC(C)=O.COC.O=CO.O=CO +AssemblyReady COCCOCCNCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCNC(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O +DISCONNECTED C.O=C(O)CNCC(=O)O +DISCONNECTED CCC(=O)NCCCC(=O)O.O=C(O)COCCO +DISCONNECTED NC(=O)CCC(=O)O.O=C(O)CO +DISCONNECTED C.CCC.O=C(O)CC(=O)O +DISCONNECTED C.CCC.O=C(O)c1cc2c3cc1C(C(=O)O)N23 +DISCONNECTED C=CCCC(=O)O.CNC(=O)C(=O)O +DISCONNECTED CCOCCC(=O)O.O=C(O)OCCOCCOO +INVALID +DISCONNECTED C.CC.CCOCC(C)O.O=C(O)CC(=O)O +INVALID +AssemblyReady CC(OCCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CCC(=O)O +DISCONNECTED C.CC(=O)O.CCC(CC)NCC(=O)O +DISCONNECTED CC.CCC=O.O=CC(CCCCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/hard_only_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/hard_only_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..a309bd55c2e53fcf190a2f1e91c774fa71b1bb81 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/hard_only_s456.smi @@ -0,0 +1,100 @@ +INVALID +DISCONNECTED CC(C(=O)O)C(=O)O.CCCCC.CCCCOCCOCCOC +DISCONNECTED C.CC(=O)O.CCC(=O)O +DISCONNECTED C.CC.CCOCC.O=C(O)C(=CO)C(=O)O +DISCONNECTED CC(=O)O.CC=O.CCC.NCC(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCOCCCCC(C)C(=O)O +DISCONNECTED CC.CCNC(=O)O.O=CO +DISCONNECTED COCCOCCOC.O=C(O)OCCOCCOCCO.O=CO +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +INVALID +AssemblyReady CC(CC(=O)O)C(C)C(=O)O +DISCONNECTED CCCCOCC.O=C(O)CCCNC(=O)O +DISCONNECTED CCCCCC.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCC(=O)O +DISCONNECTED CCC(=O)O.CCNC(=O)COCCOCC(=O)O +DISCONNECTED CCC(=O)NCC(=O)O.CCCCC(=O)O +INVALID +DISCONNECTED CC.CC(=O)O.CCCCCC.O=C(O)CCO +DISCONNECTED CCCNC(=O)O.O=CO +DISCONNECTED CC.CCCC(=O)NCC.O.O=CO.O=CO +DISCONNECTED CCn1cc(C=O)nn1.NCC(=O)O.O=CO +DISCONNECTED CC.CC.O.O=CO.O=CO +DISCONNECTED CC(=O)O.CC(=O)O.COCCOCCCN +AssemblyReady O=C(O)CCCCCCCOCCC(=O)O +INVALID +DISCONNECTED C1CCNCC1.CCCN.O=C(O)CCC(=O)O +DISCONNECTED CCn1nnc(CO)c1C(=O)O.COCC(=O)O +AssemblyReady CCOCCOCCOCC(C(=O)O)C(CC)C(=O)O +AssemblyReady CC(=O)NCCC(C(=O)O)C(=O)O +DISCONNECTED CC=O.CCCC(=O)O.O=CO +DISCONNECTED C.Cc1cn(C)nn1.O=CO.O=CO +DISCONNECTED CC.CC(=O)O.CC(=O)O +DISCONNECTED C=CC.NC(O)C(C(=O)O)C(=O)O +DISCONNECTED C#CCCCCCCCC(=O)O.CCOCCC(=O)O +DISCONNECTED CCC(=O)O.CCCC=O.CO.O=CO +DISCONNECTED CCC1(CC)CCNCC1.O=CCCC(=O)O.O=CO +DISCONNECTED CCCC(=O)CC.O=C(O)CCC(=O)O +DISCONNECTED CC.CC(C(=O)O)C(C)C(=O)O +DISCONNECTED CCn1cc(CCC(=O)O)nn1.O=CCOCCOCCO.O=CO +DISCONNECTED CCC(=O)O.CCC1=CC(OCCOCC(=O)O)CC=C1 +DISCONNECTED CC(=O)O.CC=O.NCCCCCC(=O)O +DISCONNECTED CCC(=O)O.CCC(=O)O.CCN +DISCONNECTED CC.CCOCCNC(=O)CCC(=O)O.CCOCCOCC(=O)O +DISCONNECTED CCOCCO.N.O=CO.O=CO +DISCONNECTED CC.CCC(C(=O)O)C(=O)O +DISCONNECTED NCCN.NCO.O=CCCNCCC(=O)O.O=CO +AssemblyReady CCCCCC(C)C(CCCCC(=O)O)C(=O)O +DISCONNECTED CCN.O=C(O)CC(=O)O +DISCONNECTED CCC.CCOCCOCC.O=C(O)COCC(=O)O +DISCONNECTED CCO.O=C(O)CC(=O)O +DISCONNECTED C.CCCCC(=O)O.CCCCC(=O)O.N +DISCONNECTED CC(=O)O.CC(=O)O.CCC +DISCONNECTED C.CCC(=O)O.CCCC(=O)O +INVALID +AssemblyReady O=C(O)NCCNC(=O)O +DISCONNECTED C#CCOCC(OCC(OCCOCC)C(=O)O)C(=O)O.CC +DISCONNECTED C1COCCO1.O=C(O)NCCOCCOCCOCCNC(=O)O +AssemblyReady NCC(CCCCCOCC(=O)O)C(=O)O +DISCONNECTED N.O=CCC(=O)O.O=CO +DISCONNECTED CC(N)=O.CCC(=O)O.CCCC(=O)O +INVALID +DISCONNECTED CCC(=O)O.O=C(O)CN1CCNCC1 +DISCONNECTED CC=O.CCCC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCCCCCCC(=O)O.CCCCN +DISCONNECTED CC.CC(=O)O.CC(=O)O +DISCONNECTED CCC(CC=O)n1cc(CCC(=O)O)nn1.O=CO +DISCONNECTED C.C.C.CC.O=CO.O=CO +DISCONNECTED CC.CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CCC1C(=O)O +DISCONNECTED CCCC(=O)NCC(C(=O)O)C(=O)O.CN +DISCONNECTED C.CC(=O)O.CCC(=O)O +INVALID +DISCONNECTED C.CC(=O)O.O.O=C(O)CO +DISCONNECTED C.COCCOCCOC.O.O=C(O)N1CCN(C(=O)O)CC1 +DISCONNECTED C.C.CC(=O)O.Cc1cc(O)c(C(=O)O)cc1C +DISCONNECTED CC(=O)O.CCN(CCCC(=O)O)C(=O)CCC=O +DISCONNECTED CC.N.O=C(O)CC(=O)O +DISCONNECTED CCCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.C.CC.O=CO.O=CO +AssemblyReady NCCC(=C(CC(=O)O)C(=O)O)C1COCCOCCO1 +DISCONNECTED CC.O=CCCCCC(=O)O.O=CO +DISCONNECTED CC(=O)O.CC(=O)O.NCC=O +DISCONNECTED CCCC.O=CCCCCCCC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCOCCOCCOCCC(=O)O +DISCONNECTED CCC(CC(=O)O)C(=O)O.N +DISCONNECTED C.CC.COCC(=O)O.NC(=O)CC(=O)O +DISCONNECTED CCCN.O=C(O)NCCO.O=CO +AssemblyReady O=C(O)C#CN1CCN(CC2OCC2OCC(=O)O)CC1 +DISCONNECTED C.CCN.O=C(O)CC(=O)O +DISCONNECTED CCOCCC(=O)O.NCC(=O)O +AssemblyReady NCCOCCNC(C(=O)O)C1(CC(=O)O)CCNCC1 +DISCONNECTED O=C(O)CCC(=O)O.c1nn2cc1CCCCCC2 +DISCONNECTED C.O=C(O)C#CCCC(=O)O +DISCONNECTED C.CCNCC.CN.O=C(O)CCC(=O)O +DISCONNECTED CCCNCC(=O)O.CCN(C)N=CC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCO.O=CO +DISCONNECTED C.C.CC(CC(=O)O)C(=O)O +DISCONNECTED CC.CC1CO1.NC(=O)O.O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/soft_only_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/soft_only_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..1b262db3c7296cce523e05c6d94b5489d2b2dfac --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/soft_only_s123.smi @@ -0,0 +1,100 @@ +Valid C=C1C=CC1=COCCCN +INVALID +INVALID +INVALID +INVALID +Valid CCC1CCCC(C)OCC1 +DISCONNECTED CCCC(NCC)C(O)N(C)C.O +Valid CC(C)C1(C)CCC2C(=O)CCCc3cn2c1n3 +DISCONNECTED CCCCCCCCCCCC12CC3=CC1=S(CC)C=C32.N +INVALID +Valid CCCCCC1COC1(CO)COC +DISCONNECTED C=C=O.CCNCCC(=CC(C)O)CNCCN(N)CC +INVALID +INVALID +Valid CCCC(CO)(N(C)O)N(C)C(C)C +DISCONNECTED C.N=C1NOC1CCC=O +DISCONNECTED C.COC(N)C(C)C(C)C +DISCONNECTED CCN(CCO)COO.CO +DISCONNECTED C.CCNCC(CC)OCC +DISCONNECTED C.COCCNCCCC1NNc2ccc(cc2N)O1 +INVALID +DISCONNECTED C.C.C=C=O.C=CCOO +DISCONNECTED CC(C)CC(C)(C)CN.O +Valid CCCOC(C)=COCC +DISCONNECTED C.C=CCC(C)C(C)C.O +DISCONNECTED C.C.C.C.C.CC=CCC +DISCONNECTED C.CCON=CC(C)=CCOC1CC1 +Valid CCCNN=CNC1(COC)CCC1C +INVALID +INVALID +DISCONNECTED C.C.C.C=C.CCCOC +Valid COC(C=O)OCCC1CCCCN1C +INVALID +Valid C=CC(C)C(C=C1N=C=CCCO1)=CC=O +DISCONNECTED C.C=C1COC(C#CN)(C(O)CC(C)O)O1 +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCCN1CCOCCCCCCN(C)CC1 +DISCONNECTED C.CC(OC(F)C(F)F)C(C)(C)CCO +Valid CCC(C)C(C)(N)C(C)OC +DISCONNECTED C.C.CCC(C)O.O.O=O +DISCONNECTED C.C.CCN(C)CC(C)C +INVALID +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CCCC(C)(CC)CC.N +INVALID +INVALID +INVALID +DISCONNECTED C.C.NC1CCC2(CO2)C1 +INVALID +Valid CNC1CC1(C)C12CCN1C(C(C)O)COC2 +Valid C=C(NC)C(CC)=C(OC)C(=C)OO +Valid C=C(NCOC)C(C)CCO +DISCONNECTED C.C=C1C=NCON(CCOC)C(OC)=N1 +Valid CCOC(N)(C(O)CC)C(C)C(C)C +Valid CCC(N)=C1C(CCO)NN1C +Valid CC1CCC2C#CCN3CC(N4CCCC4)OC4(CN(CCC14)C2)C3 +INVALID +Valid CCCCC(=O)NC(C)C1CCCCC2CC21CO +Valid CC(O)C(C)C(C)CCCN(C)CCO +DISCONNECTED C.CCCCC(OCCO)OC(C)CCC +DISCONNECTED C.C.CCC1(C)C(=O)C1O +Valid NC1C=C(O)C1CCC1(O)CCCCC1 +DISCONNECTED C.COCCC1C=C(C)OC1 +INVALID +DISCONNECTED C.C=NCC(O)C(C)CC.O +INVALID +Valid CNC(N)CC(C)(CCN)NC +DISCONNECTED C.C.CCNCC1CCC1OC1OOC1=O +DISCONNECTED C.CNC(=O)C1(N(CCN)CCO)COC1C +INVALID +INVALID +DISCONNECTED C.C=NCC(C(C)CCC)C1CCNC1 +Valid CCCOCCOC1COC2CNCC[N+]([O-])(C(C)=O)C2COC1C +DISCONNECTED C.CCOCC1(O)CC(C)OCN1C(CC)=NO +DISCONNECTED CC.CCCCN(CC)CN +DISCONNECTED COCC(O)=C(C)OC.O +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.CCC1N(C(C)=O)CN2NCCC12CC +DISCONNECTED C.CCCN(CC)C(C)N +INVALID +DISCONNECTED C.CCCC(ON)C(CC)CO.O +Valid NCCC(O)N1CCC(CN2CCCC(=C3CNO3)C2)C1 +INVALID +Valid CCC(C)(C)C(=O)COC +INVALID +Valid CC(C)CNC(C)N(O)C(O)CCN +DISCONNECTED C.C.CC=C(O)C=COC diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/soft_only_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/soft_only_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..ab854a85197f3874cc9f27428a3d56b6eb138413 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/soft_only_s42.smi @@ -0,0 +1,100 @@ +Valid CCOCC1OCC12OCC2N1CCN(O)C(C)(CCN)C1 +DISCONNECTED C.COC(CCOCCO)C1OCC1OC +DISCONNECTED C.CCCC(=O)N(O)CC +DISCONNECTED C.CC=NC1NC(=O)C1C=CC=CO +Valid NCC1OCOCCOCONCOCCOC2=CC21 +INVALID +INVALID +DISCONNECTED C.C=C1CC(CC)CN1C +DISCONNECTED C.C.C1CCNCCNC1 +Valid CC1CC2C(C)C12CN(C)N=[N+](C)[O-] +DISCONNECTED C.C=CC(CN)CC(N)C=N +INVALID +INVALID +Valid C=C1C(CCCCCCC)c2ccc(cc2)CN1C +Valid OCC1CCCNCCC12C=CC=CC2 +INVALID +DISCONNECTED C.C.C.CC=O.O=CCO +DISCONNECTED C.CC(C)CC1C(O)N1C +INVALID +INVALID +DISCONNECTED C.C.C.C=CCC(C)CO +DISCONNECTED C.C.CCCCCCCCN.O +DISCONNECTED CCC(=N)CONC=C(C)CO.N=O +INVALID +INVALID +DISCONNECTED C.C.CN(C)C1C[N+]1([O-])C=O.CO +INVALID +DISCONNECTED CCC12CCN(C=COCCC(C)C1)CC2.N +INVALID +INVALID +DISCONNECTED C.C=CN1CC(C2CC2CC)C1C +Valid CCNC1CCC1CCN +INVALID +DISCONNECTED N.N=C(CNCC(O)ON)NCC=O +INVALID +DISCONNECTED CCCC(CCOC)OC.CN +DISCONNECTED C.CCCC1C(C)C2=C(OCNC=O)C(=O)N21 +DISCONNECTED C.C.CNCC(C)OCCCCN1CNC1 +DISCONNECTED C.C.CCC[N+]([O-])(CCO)OCC +DISCONNECTED C.CCC(CCCCN)C(C)=O +INVALID +Valid CCC(CN(C)C1CCCCC1)=S(=O)(CC)C(C)C +DISCONNECTED CCCC.COC.O=CO +Valid CCCCC(C)(CC)OC +DISCONNECTED C.CN(C)C(CCCN1CCOCC1)C1CCCCCN1C +INVALID +INVALID +DISCONNECTED C.COC(O)C(C)CCC=CC(N)=O +INVALID +DISCONNECTED C.CCCCN(C)CCC +Valid C=C(C)N(C)CC(CC)C(=CCCCCC)CO +DISCONNECTED C.CC.CC.CCN.N.N +DISCONNECTED C.C=NOCC1(OCC)CC1OCN +DISCONNECTED CC.CC(C)C=O.CC=O.O +INVALID +INVALID +INVALID +INVALID +DISCONNECTED CCOC(CC)CCC1=C(OC)CO1.CO +Valid CCN(N)CC(COC)CC(C)=O +DISCONNECTED C.CCNC(COC)OC.O +INVALID +DISCONNECTED C.CCC(CC)C(C)C(C)C +DISCONNECTED CC(C)C.CCOC.N.O +Valid CC1CC(N)C(C(C)C2CC2)N(C)CCN(C)CCCC(=O)N1 +DISCONNECTED C.C.C=CCC1CCN(CC)CCC1C +INVALID +DISCONNECTED C=C.N=c1ccn(CCCOCCO)[nH]1 +DISCONNECTED C.COCCC(OCC1C#CCO1)c1nccn1CO +DISCONNECTED C.C.CCC(OOC)N1CC1CN +INVALID +INVALID +DISCONNECTED C.CCCC(O)CN1CC1CC +INVALID +INVALID +INVALID +DISCONNECTED C.C.C.C.CCNC(C)=O +DISCONNECTED C.C=CC(=O)NNCC.N +INVALID +INVALID +Valid CCCCCCC(C)N(COCC)OC +INVALID +Valid CCN(CC)C1C=CC(C)(OC)CC1 +INVALID +DISCONNECTED C.C=CC1CCCN(CC(C)O)C1 +DISCONNECTED C.C.C.CC.CCC(C)C +DISCONNECTED CCCC(C)(C)C(N)O.N +Valid CCCCCCCCCC(N)Nc1ccc(O)cc1 +INVALID +DISCONNECTED C.C=C(CC)NCCC.C=O +INVALID +INVALID +INVALID +Valid C=C(C)C(C)(CCC)OC +INVALID +INVALID +Valid C=C(C)CC(C)C(CC)=NN +INVALID +INVALID +Valid CCOCC1CNC(C(C)c2ccccc2)C1(CC)CC diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/soft_only_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/soft_only_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..c43db21804db4dd1b4838490f8331c977b5b0974 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/soft_only_s456.smi @@ -0,0 +1,100 @@ +INVALID +INVALID +DISCONNECTED C.CCCCCC.COO +Valid COCCCCC(OC)C(CO)CNC(C)O +INVALID +INVALID +INVALID +DISCONNECTED C.CCC(C(C)O)C(C)NC +DISCONNECTED CCCCCOCC(CCOC)(OCCOC)C(COCC)OC.O +INVALID +INVALID +INVALID +DISCONNECTED COCCC(C)CC12CC3(C)CN1CCC32.N +DISCONNECTED C.CCC(=O)C(CC)CCO.N +Valid CNC1C2CCNC21OC +DISCONNECTED C.CC1CCC2CC23CC=CC2(CC2)N(O1)C(=O)C3 +Valid CCCOC(=O)CCC(O)C(C)(C)C(C)C +DISCONNECTED C.CCCCCCCN(C)CC.O=CC=O +INVALID +DISCONNECTED C.C=C1CCC23CC2(C)N13 +DISCONNECTED C.CC=CC1(CC)C(CC)N1CCCC(C)C +INVALID +DISCONNECTED C.C.COC(N)CCCCN +INVALID +INVALID +DISCONNECTED C.COCCC(OCCOCCO)C1COCCOCCOCCO1 +AssemblyReady NCCOCCCCC(OCC=O)OOCC=O +INVALID +INVALID +INVALID +DISCONNECTED CC(O)C(C)OCN.N.N=C=O +Valid C=CC=C(N=C)NC(C)C(CC)NC +DISCONNECTED C.C.CC(C)C(C)CCN +Valid CCOC1CC2CCCCCC2C1 +INVALID +Valid C=C(C(CO)CC(C)CCC=O)N(C)O +DISCONNECTED C.CCOCCOCCCOC(CCN)CCOCC +DISCONNECTED CCC.CCCCCOC=C=NOCC +DISCONNECTED C.CCN(C)CC(CN)OO.O +INVALID +Valid CC#CCCC1C2CN(CCNC(=O)CNCC)CC12C +INVALID +INVALID +INVALID +INVALID +Valid CCCCC1(C)C(O)C1CN +INVALID +Valid COCCOCCC(C)C1(O)CCCC(C)C1C +DISCONNECTED C.NNC(=CCCO)N=S +Valid CCCOCC(N)C(COCCCCCO)OCCC +DISCONNECTED C.C.C.CN=CNN.CO +DISCONNECTED C.C.CO.COC1NCCCCCNC1N +DISCONNECTED C.C.CCOC.COC.N.O +DISCONNECTED C.C.C.CCOC(CO)C(C)C +INVALID +INVALID +INVALID +INVALID +DISCONNECTED C.C=NC(=CC=CC)C(C)C1CCNCC1 +DISCONNECTED C.C.C.C=C(CCC)NC +INVALID +INVALID +INVALID +DISCONNECTED C.C.CCC1CC(NC)C1CC +DISCONNECTED C.CCC1CCC2COCC3=C(CCCC31)CCO2 +INVALID +INVALID +DISCONNECTED C.CCC=C(C)CC(C)CC +INVALID +DISCONNECTED C.CCC(C)(C)C(C)(C)C +INVALID +DISCONNECTED C.CCCC(C)(CO)OC +INVALID +Valid CC1=CC1OCC(C)(C)CO +INVALID +DISCONNECTED C.CN(CCCCCCNC(=O)C=O)C(=O)C=O +DISCONNECTED C.C=C(OCC)C(=CC)OC(CC)C(=O)OCCO +INVALID +DISCONNECTED C.C.CCC(C)C(CCN)CCO.O +INVALID +INVALID +DISCONNECTED C.CC(=O)CCCC(=O)NCCN.O +INVALID +INVALID +INVALID +Valid CCC(OCCOC)=C(C)N +INVALID +INVALID +Valid CCCN1CCC(C)C2=C(N)C3C4CCN(C=C2)C31OC4 +DISCONNECTED C.CCC(O)N=NC(C)=CN +INVALID +INVALID +Valid CN1CCC2=NOCC3=S4(C)=C(C=CC=C24)C(C3)C1 +INVALID +INVALID +Valid COC1=c2c(=O)c3cn4n(cc2cc3-4)CCC1 +Valid C=CC(C)C(C)CC(C)C +DISCONNECTED C.C=C(C(C)OC)N(CC)C(=O)CS +DISCONNECTED C.COC(C)C(O)C(O)CN +DISCONNECTED CNC(C)=CC1C(C)C1C1(O)CN1.O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_base_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_base_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..02bc91f91552d9ac43ee0c8f89a37723bbd7bd2c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_base_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CCC(C(=O)O)C(C)(CC)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(COCO)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC1(C(=O)O)CCN(CC(=O)O)CC1 +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O +DISCONNECTED CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CCC(CCCCCN)(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady CCCCN(CC(=O)O)C(CCOC)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_base_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_base_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..2bf587801101ec8e1c972ac29b2585171efd2719 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_base_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady CCCN(CCCC(=O)O)CCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady CCCC(C(=O)O)(C(=O)O)C(C)CO +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)OC(CO)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady O=C(O)CCOCCN(CCOCCO)CC(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCN(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNCCNCCCC(C(=O)O)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN +AssemblyReady C=C(C)C(CC(=O)O)CC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_base_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_base_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..b2b7e5c07dfb89e6da90678c86b074c53d28d74e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_base_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady CCC(NC(CC(=O)O)C(=O)O)C(N)=O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1 +DISCONNECTED C.C.CCCC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady COCCc1cc(NC(=O)O)ccc1C(=O)O +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED O=C(O)CCC(=O)O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCNC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady CCN(CC)CC(C(=O)O)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +DISCONNECTED CCCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +DISCONNECTED CC(=O)O.COCCC(=O)O.COCCO +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCCOCCNC(COCCCC(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCCCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CC.O=C(O)CO.O=CO +DISCONNECTED NCCNC(=O)O.O=CO +AssemblyReady CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O +AssemblyReady CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O +AssemblyReady CC(N)=C(OCCCCCC(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +DISCONNECTED CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O +DISCONNECTED C.C.CCO.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNC(=O)CC(CCCC(=O)O)CCCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +AssemblyReady NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(=O)NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(C)CCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCOCCOCCC(=O)O)COCC(=O)O +DISCONNECTED C=O.CN.O=C(O)CNC(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(N)CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O +AssemblyReady CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O +AssemblyReady NC(CC#CC(=O)O)C(=O)O +DISCONNECTED CCSC1CNC(=O)C1C.O=CO.O=CO +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)C(CS)C(=O)C(=O)O +DISCONNECTED C.C.N.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CNC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem0_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem0_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..71cca368d2f7513215a12052b2b749e6d63b64c1 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem0_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.CONC(=O)O.O.O=CO +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +DISCONNECTED CCC(=O)O.O=CC(=O)O +AssemblyReady CC1CCC(CNC(=O)CCC(=O)O)NCCC1C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady CC(C(=O)O)C(C=O)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady CCOC(C)CCCN(C(=O)O)C1CNCCC1=CC(=O)O +AssemblyReady CCC(O)CN(CC(=O)O)CC(=O)O +AssemblyReady CC(C)(CCCCCC(=O)O)C(=O)O +AssemblyReady NCCCC(CC=O)C(CC(=O)O)C(CCC=O)C(=O)O +AssemblyReady CCC(=O)NCC(=O)NC1CC(C(=O)O)(C(=O)O)CCN1C +INVALID +AssemblyReady CCOCC(CC)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCC(=NC(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +INVALID +DISCONNECTED C.CCCCC(=O)NOC(=O)O.O=CO +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +DISCONNECTED C.COC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCCC(N)CCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C(C(=O)O)C1CCCCCCC1 +DISCONNECTED C.CC(=O)O.CCC(=O)O +AssemblyReady O=CCNC(=O)CC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC1(CCNC(=O)O)CCN(C(=O)O)C1 +DISCONNECTED C.O=C(O)CCO.O=CO +AssemblyReady CCCCCN(C)C(CCC(=O)O)C(=O)O +AssemblyReady C#CCCCCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(=CC=C(C(=O)O)C(=O)O)C(=O)O +AssemblyReady NC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O +AssemblyReady CCOCCOCC(=CCOCCNCC(=O)O)OCCC(=O)O +AssemblyReady NCCOC(CC(=O)N1CNCCC(C(=O)O)C1)C(=O)O +AssemblyReady CCC(CCC(=O)O)C(N)CC(=O)O +AssemblyReady CCN(C)CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCCCNCCC(=O)O +DISCONNECTED C.CC(CCC(=O)O)C(=O)O +DISCONNECTED C.O=CO.O=CO.OCO +DISCONNECTED C#N.O=C(O)C=CC(=O)O +AssemblyReady CC(CC(=O)CCC(C)C(=O)O)OCC(=O)O +DISCONNECTED CC=O.CCCC(=O)O.CCCCC(=O)O +INVALID +DISCONNECTED CCC.O=C(O)CCC(=O)O.O=CCS +AssemblyReady CCCCCCCCCC(CCCC(=O)O)C(=O)O +DISCONNECTED C.CN.O=C(O)O.O=CO +INVALID +INVALID +AssemblyReady CN(CCCCCCC(=O)O)C(C)(C)CC(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +AssemblyReady CCOC(CCOCOC(=O)O)CC(=O)O +AssemblyReady CCC(C(=O)O)c1ccc(NC)c(C(=O)O)c1 +INVALID +DISCONNECTED CC(N)=O.O=C(O)CC(=O)O +AssemblyReady COCCOC(C=CCCC(=O)O)C(=O)O +AssemblyReady CCCC(C)C(CCC(=O)O)C(=O)O +AssemblyReady CN1C(CCC(=O)O)=C1C(=O)O +AssemblyReady COCCOCOCC(OCCOCCOC(C)(C)C(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)NCCOCCOCCOCCC(=O)O +AssemblyReady CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1 +AssemblyReady COCCC(C)CCC(C(=O)O)C(=O)O +AssemblyReady CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O +DISCONNECTED C.C.CNC(=O)O.O=CO +AssemblyReady CC(=O)C(CC(=O)O)CC(C)CC(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady O=CCCNCC(NCCCCC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.COC(=O)O.O +AssemblyReady CCC(C)CNC(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(OC(=O)O)C(=CC(N)=O)C(C)OC(=O)O +DISCONNECTED CCOCCOCCOC.N.O=C(O)CCCC(=O)O +AssemblyReady CCC(CCC(=O)O)C(C)(C(=O)O)N(CO)CCCCCOCCO +AssemblyReady NC(CCCCCC(=O)O)C(=O)C(=O)O +AssemblyReady CCCCCCCCN(CC)Cc1cc(C(=O)O)c(C(=O)O)c(C)n1 +AssemblyReady CC(=O)NC(C(=O)O)C(OCCNCN)C(=O)O +DISCONNECTED C.C=C(C)N.O=CO.O=CO +DISCONNECTED CNC(=O)O.CO.O=CO +DISCONNECTED CCCCNCCC(=O)O.NCCC=O.O=CO +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1 +AssemblyReady CC#CCCCNCCOC(CO)=C(OCC(=O)O)C(=O)O +AssemblyReady CC(CCC1CCNCC1)(C(=O)O)C(=O)O +DISCONNECTED C.CCNC(=O)O.O=CO +AssemblyReady CC(C)CCNC(=CC(=O)O)CCCC(=O)O +DISCONNECTED CC(=O)O.COOC.NCC(=O)O +AssemblyReady O=C(O)CCCCNCCCC1CCC(CC(=O)O)CC1 +AssemblyReady COCCC(CCCCCCC(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady C#CC(CCCCCCN1CCCCC1C(=O)O)C(=O)O +AssemblyReady NCCC(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem0_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem0_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..840ea49754452e5ac4286b5c33af68eefda82713 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem0_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCN(CCNCC1CCCCC(C(=O)O)CC1)CC(=O)O +AssemblyReady CCCCCOC(CCC(=O)O)CC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +AssemblyReady O=C(O)COCCOCCC(C(=O)O)C(O)CC(=O)O +AssemblyReady O=C(O)CCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED CCCO.O=C(O)C(=O)O.O=CO +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(CO)OCCOCCOCCOCCC(=O)O +AssemblyReady CCCCCCN1CCN(C(C(=O)O)C(=O)O)CC1 +AssemblyReady O=C(O)C1CCN(C(CO)C(=O)O)CC1 +AssemblyReady CC(C(=O)O)C(O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCCCCCCCCO)CC(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)NC(C)C(=O)O +DISCONNECTED CCNC.O=CO.O=CO +AssemblyReady CC(CCCC(=O)O)CC(=O)O +AssemblyReady O=C(O)C(OCCOCCO)C(=O)O +AssemblyReady CCOCOOCCOCCCC(C(=O)O)C(=O)O +DISCONNECTED C=O.CCC(=O)O.CCCCCNCCOCCOCCCC(=O)O +DISCONNECTED CCNCNC=O.O=CO.O=CO +AssemblyReady CCOc1c(C)c(C(=O)O)c(CNCCCC(=O)O)n1CC +DISCONNECTED CC=O.NCCOCCOCC(=O)O.O=CO +AssemblyReady CCCCCCC(COCC(=O)O)(OCC)OCC(=O)O +AssemblyReady CCCCCCCCCCNC(=O)COCCC(CC(=O)O)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCOCCOCC(O)C(OCC(OCC)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady CCOC(C(=O)O)C(COCC(=O)O)OC(C)Cc1ccnnc1C +AssemblyReady CCCCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCOCCNC(=O)COCC(=O)O +AssemblyReady CC(=O)N1CCC(C(C(=O)O)C(=O)O)CC1 +AssemblyReady CCC(C)C(CCC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CC)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCN1CC(OCCOC(CC(=O)O)CC(=O)O)C1 +DISCONNECTED O=C(O)CO.O=CC(=O)O +DISCONNECTED C.CC.CC(=O)O.O=CO +AssemblyReady CCCCN(CCNCCCCC(=O)O)CCOCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady Cc1cc(CC(=O)O)cn1C(C)C(=O)O +AssemblyReady COCCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(NC(=O)O)N(CC1CCNC1)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(=O)NCCCC(CCCCC(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(C)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CC(CCNC(=O)CCC(=O)O)C(=O)O +AssemblyReady CCOC(CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)(C(=O)O)C1CCCCCN1CCCN +AssemblyReady COC(C)NCCOCCOC(C(=O)O)C(C)OCCOCC(=O)O +AssemblyReady CCOCC(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(NC(=O)O)C(=O)CCC(=O)O +DISCONNECTED NCCNNC(=O)O.O=CO +AssemblyReady CCOCCOCCC(CCCC(=O)O)C(=O)O +AssemblyReady CCNC(CC(=O)O)C(=O)O +DISCONNECTED CC.CO.O=CO.O=CO +AssemblyReady CCOCCOCCC(N)COC(C)C(CCC(=O)O)C(=O)O +AssemblyReady CCCCC(CCCCC(=O)O)C(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)CCCC(=O)O +AssemblyReady NC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady CC(N)C(C(=O)O)N(C)CC(=O)O +AssemblyReady CC(COCCCCNCCOCCCC(=O)O)C(=O)O +AssemblyReady C=C(C)N1CCC(CC)CC1C(CCCC(=O)O)CCOCC(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCN1CCCN(CCNCCC2(C(=O)O)CCC2)CC1 +AssemblyReady CC(CCCCCC(=O)O)C(C)CCCCCC(O)C(=O)O +AssemblyReady CCC(C)OCCOC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)NCO +AssemblyReady O=C(O)COCCOCCC(=O)NCC(O)C(O)C(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED CCOC(=O)O.NCCO.O=CC(=O)O +AssemblyReady O=C(O)CNCCOCCCOCC(=O)O +DISCONNECTED C.C.COCC(N)=O.O=CO.O=CO +AssemblyReady CCCC(=O)NCCCCC(C(=O)O)C(=O)O +AssemblyReady CCC1OC1CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)CC(CC(=O)O)OCC(=O)O)c1 +AssemblyReady CC(=O)NC(CCC(=O)O)C(=O)O +AssemblyReady NCCCC(C(=O)O)C(=O)O +AssemblyReady CCn1cc(C(=O)O)c(C(CCCN)C(=O)O)n1 +AssemblyReady C=CCC(CC(=O)O)NC(=O)C(=O)O +AssemblyReady COC(C(=O)O)C1(COCCCC(=O)O)OCCO1 +INVALID +AssemblyReady CCC(C)C(O)CCCCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(CCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady O=CN(CCOCCOCCCCC(=O)O)CCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem0_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem0_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..166c625781005cb2169d295b3f0b04ae8f90f739 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem0_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady CCNC(=O)CNC(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CC(C1CCCCCC1)C(CCCCCN(C=O)CC(=O)O)C(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1 +DISCONNECTED C.C.CCCC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CCCCCC(=O)OCCC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CCCN(CC)CC(N)C(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady COCCc1cc(NC(=O)O)ccc1C(=O)O +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED O=C(O)CCC(=O)O.O=CO +AssemblyReady NCCCCCC(CNCC(=O)O)CC(=O)O +AssemblyReady CC(CCN)N(CCCNC(=O)O)C(=O)O +INVALID +AssemblyReady CCOC1CCCCC1NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +DISCONNECTED CCCn1ccnn1.O=CO.O=CO +DISCONNECTED CC.O=C(O)CCC(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady O=C(O)CC(C(=O)O)N1CCC(N2CCCCC2)CC1 +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady CCCC(C=CCCCCCC(=O)O)C(=O)CC(=O)O +AssemblyReady O=C(O)CC(C(=O)O)=C1CCC(O)CC1 +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1 +AssemblyReady CCCCCCC1(CCC(CCC(=O)O)C(=O)O)CCC1 +DISCONNECTED CC(=O)O.COCCC(=O)O.COCCO +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CC1(C(C(=O)O)C(=O)O)CC1 +AssemblyReady CCNC(=O)CCCCNC(CCCC(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCCCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CC.O=C(O)CO.O=CO +DISCONNECTED NCCNC(=O)O.O=CO +AssemblyReady CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O +AssemblyReady CCOCCCC(OCCOCCOCCOCCC(=O)O)C(=O)O +AssemblyReady CCNC(CCCCOCC(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +DISCONNECTED CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O +AssemblyReady O=C(O)CCN1CNCCCC1C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady CCCC(N)=CCCC(CCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O +DISCONNECTED C.C.CCO.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNC(=O)CC(CCCC(=O)O)CCCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +AssemblyReady NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(=O)NCC(CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)CC(=O)O)C1CN(C)CCN1CC(=O)O +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCCC(=O)O)CC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCOCCOCCC(=O)O)COCC(=O)O +DISCONNECTED C=O.CN.O=C(O)CNC(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)CC(=O)NC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCNC(=O)CCCC(=O)O +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)C(CCCCC)CC(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(N)CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O +AssemblyReady CCCCCC(=O)C(C(=O)O)C(=CCCO)C(=O)O +AssemblyReady NC(CC#CC(=O)O)C(=O)O +DISCONNECTED CCSC1CNC(=O)C1C.O=CO.O=CO +AssemblyReady CNC1(C(=O)O)CCNC(C(C)CC(=O)O)C1 +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(CCS)NC(=O)C(=O)O +DISCONNECTED C.C.N.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CNC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem2_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem2_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..6565bbb17adef9f20dc2340fe4a0a1efa57bcf60 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem2_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CCC(C(=O)O)C(C)(CC)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCC(NC1=C(CO)N(CCOCC(=O)O)CCC1)C(=O)O +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O +AssemblyReady CC(OCCNCCCCC=O)C(C)OC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(CC(=O)O)(C(=O)O)C(O)OC +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCN(CCN(C)CC(=O)O)CC(=O)O +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)C(C)C(=O)O +AssemblyReady C#CC(COCC)(COCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(CCCCN1CCC(CC(=O)O)CC1)OC(CN)C(=O)O +DISCONNECTED CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(N)(O)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCOCCOCCCCC(=CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CCC(CCCCCN)(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady COC(C(=O)O)C(CCOCCO)C(C)OCCC(=O)O +AssemblyReady O=CCOOCc1[nH]ncc1C(=CC(=O)O)C(=O)O +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCOc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCOOCOCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)NC)C(CC)(C(=O)O)C(=O)O +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady CCCCN(CC(=O)O)C(COOC)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem2_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem2_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..f34afa771c06a9817ec28d0cd42aef1a77401775 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem2_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCOC(COCC(OC)C(C)C(CC(=O)O)OC)C(=O)O +AssemblyReady O=C(O)CCCCCCCCCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady COOCCNCCCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady CCCC(C(=O)O)(C(=O)O)C(C)CO +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)OC(CO)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady CC(=O)C(C(=O)O)C(=O)O +AssemblyReady COC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCCOC(C)(CCC(CCOCCO)C(=O)O)CC(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(C(O)NC(C)=O)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady O=C(O)CCOCCN(CCOCCO)CC(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCN(C=C(C)CC(=O)O)C(C)C(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCN(CCNC)CCC(C(=O)O)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CCOCCCCC(COC)N=C1CC(C(=O)O)CC1C(=O)O +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CCC(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady CNCN(CC(=O)O)C(C)C(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=C=C(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(O)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCC(N)c1c(CC(=O)O)c(C(=O)O)nn1CC +AssemblyReady C=C(C)C(CC(=O)O)CC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCOC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem2_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem2_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..61093feb7483af7a6c06f3030923015304298a3a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem2_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady CCC(NC(CC(=O)O)C(=O)O)C(N)=O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CC(C1CCCCNC(=O)C1)C(CCCCCNCC(=O)O)C(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1 +DISCONNECTED C.C.CCCC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CC(OCCNC(C)(C)CC(=O)O)C(O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady COCCc1cc(NC(=O)O)ccc1C(=O)O +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED O=C(O)CCC(=O)O.O=CO +AssemblyReady NCCCC(O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCNC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady CCN(CC)CC(C(=O)O)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +DISCONNECTED CCCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady CNCCCCOC(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +DISCONNECTED CC(=O)O.COCCC(=O)O.COCCO +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCCCCCNC(CCCOCC(=O)O)C(=O)O +AssemblyReady COC(CCCCOCCCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CC.O=C(O)CO.O=CO +DISCONNECTED NCCNC(=O)O.O=CO +AssemblyReady CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O +AssemblyReady CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O +AssemblyReady CC(N)=C(OCCCCCC(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +DISCONNECTED CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O +DISCONNECTED C.C.CCO.O=CO.O=CO +AssemblyReady CCC(C(=O)O)C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNC(=O)CC(CCCC(=O)O)CCCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +AssemblyReady NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(=O)NCC(CC(=O)O)C(=O)O +AssemblyReady NCCCC(CCCCCC(=O)O)C(=O)CC(=O)O +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(C)CCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCOCCOCCC(=O)O)COCC(=O)O +DISCONNECTED C=O.CN.O=C(O)CNC(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(=O)C(C(C)CC(=O)O)C(O)C(=O)O +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCCOC(CC(=O)O)C(CCCCCNC)C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(=O)CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O +AssemblyReady CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O +AssemblyReady NC(CC#CC(=O)O)C(=O)O +DISCONNECTED CCSC1CNC(=O)C1C.O=CO.O=CO +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady C=C(C(=O)O)N(CS)C(C)CC(=O)O +DISCONNECTED C.C.N.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CNC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem4_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem4_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..a8a84d72bcc08b5ef101ad536fa0fed249a9900b --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem4_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.C=O.CO.O=CO.O=CO +AssemblyReady CC(CCCC(=O)O)C(C)C(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady COCCNCC(CCOC(=O)CCC(=O)O)CC(=O)O +AssemblyReady CCC(O)(CC(=O)O)C(CO)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(CC(=O)O)C(=O)CCCOCCO +AssemblyReady CCCN(CCOCC(=O)O)C1CNC(C(=O)O)=C(C)OC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady CCC(NCCOCC(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(N)(CC(=O)O)C(CC=O)OCCO +AssemblyReady CC=CC(COC(C(=O)O)C(=O)O)OCCNC(C)CCO +INVALID +AssemblyReady CCC(CC(=O)O)(C(=O)O)C(O)OC +INVALID +AssemblyReady O=C(O)C(CCO)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady O=C(O)C(C(=O)O)C(O)CCC1CCC1 +DISCONNECTED C.C=C(CC(=O)O)C(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady COC(CCC(O)CC(=O)O)CC(=O)O +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCN(CCCCC(=O)O)C(C)C(=O)O +AssemblyReady C#CC(COCC)(COCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady NCC(OC(O)CCCCN1CCC(CC(=O)O)CC1)C(=O)O +AssemblyReady CCC(CC(=O)O)OCCOCCOCCOCCNCC(=O)O +AssemblyReady CCN[N+]([O-])(CCOCCOCCOCC(=O)O)C(=O)O +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)C(C)OC +AssemblyReady CC1CCN1C(N)OC(C)(C(=O)O)C(C)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +AssemblyReady CNC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(O)CCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCOCCOCCC(C)(CCC(=O)O)CC(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCOC(CCC(=CC(=O)O)C(=O)O)C(C)(C)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.CCOCC(=O)O.CCOCCC(=O)O +AssemblyReady COCC(C)NCCC(OCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)NC(C(=O)O)C(CO)CCC(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)N(CCOCCO)C(C)CCCC(=O)O +AssemblyReady O=CCOCOc1[nH]ncc1C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCOCC(=O)O +AssemblyReady O=C(O)CNC(=O)CCCC(CO)C(=O)O +DISCONNECTED C.CN(CC(=O)O)C(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady NCCCNC(=O)CC(CCC(=O)O)CC(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CC=CC(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCOCCN(CC(=O)O)CC(=O)O +AssemblyReady CCNC1CC(C(=O)O)CCCC(C(=O)O)C(OC)CC(OCC)O1 +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCOc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady CCCC(=O)NC(CC(=O)O)(C(=O)O)C(C)CC +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED COCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(COCOCNCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(COCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady C=C(NC)C(=CC)C(CO)(C(=O)O)C(=O)O +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O +AssemblyReady CCCOCC(CC(=O)O)C(=O)O +AssemblyReady CCOCCOC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady CCCCN(CC(=O)O)C(COOC)C(=O)O +DISCONNECTED CCCC.O=CO.O=CO +AssemblyReady CC#CCCC(O)C(C(=O)O)C(CCCCO)CC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem4_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem4_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..1093286b27b4711151ec4eab8db36286d7f4ae17 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem4_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCCCC(CC(=O)O)C(C)=C(COCC(O)C(=O)O)OC +AssemblyReady CC(COCCCCCC(=O)O)CC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCNC=O.CCO.O=C(O)CO.O=CCO.O=CO +AssemblyReady O=C(O)CC1(CCCNCCC(O)O)CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CCN.O=CO.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)OCC(=O)O +AssemblyReady CC(=CN)CCCN(C(=O)O)C(=O)O +DISCONNECTED CC=O.CCCCCC(=O)O.CCOCCOCCCO.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)OC(CO)C(=O)O +AssemblyReady CC(C(=O)O)C(O)C(=O)O +AssemblyReady CC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCOCC(COCCOCC)(CC(=O)O)OCCC(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED CC.CN.O=CO.O=CO +AssemblyReady COC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(CC(=O)O)N1CCOCCOCCNC(=O)C1 +AssemblyReady CC(=O)N(CN(C)C(=O)O)C(=O)O +AssemblyReady NC(C(=O)O)(C(=O)NCCOCCC(=O)O)C1COCCO1 +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady CCOCC(CCC=C(OCC(=O)O)C(=O)O)OCC(=O)NCCO +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady CCOCCOC(C(=O)O)C(CC)c1ccc(COCC(=O)O)nn1 +AssemblyReady CCCCCC(C(=O)O)C(=O)O +DISCONNECTED CC=O.NCCOCCOCC(=O)O.O=CO +AssemblyReady CCC(C(O)NC(C)=O)C(C(=O)O)C(=O)O +DISCONNECTED CCNC(=O)CC.O=CO.O=CO +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CC(=O)C(=O)O)OO +AssemblyReady CCOCC(C(=O)O)C(CCC(=O)O)OCCOC +AssemblyReady CC(C(=O)O)C(O)C(=O)O +DISCONNECTED C.C.CC.O=CO.O=CO +AssemblyReady CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCN(C=C(C)CC(=O)O)C(O)C(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC(C)CCN)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(=O)NCCCC(CCOCC(=O)O)C(=O)O +DISCONNECTED C.CC.O=C(O)CC(=O)O +AssemblyReady CC(C)(OCCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)CC(=O)O +AssemblyReady CCCOCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(N)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCN(CCNC)CCC(C(=O)O)C(=O)O +AssemblyReady O=CCC(CCOCCOCCOCNCCOCC(=O)O)C(=O)O +AssemblyReady CCC(C)C(CC(=O)O)(C(=O)O)C(O)CC +AssemblyReady O=C(O)NCC(O)CC(O)C(=O)O +DISCONNECTED C.NCCNC(=O)O.O=CO +AssemblyReady CC(CCOCCOCCCC(=O)O)CC(=O)O +AssemblyReady NC(=O)C(CC(=O)O)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady Cc1ccc(C(CCC(=O)O)C(=O)O)c(OCCOCCO)c1 +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady CCNC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady N=C(C(=O)OCC(=O)O)C(=CO)C(=O)O +INVALID +AssemblyReady CNCN(CC(=O)O)C(C)C(=O)O +DISCONNECTED CC(C)C(=O)O.CCOCCOCCC(=O)O.CN(C)C +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)N(CCC(=O)O)C(C)=N +AssemblyReady CCOOCC(C(=O)O)C(=O)O +AssemblyReady CN(CCOCCC1(C(=O)O)COC1)CCN1CCC(C(=O)O)CC1 +AssemblyReady CC(CCOCCC(O)C(=O)O)C(C)COCCCC(=O)O +AssemblyReady COC(CCC=O)OC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +DISCONNECTED C.CN.O=C(O)CC(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CCC(OCCN)=C(OCC(=O)O)C(=O)O +DISCONNECTED COCCNC(C)=O.O=CO.O=CO +AssemblyReady COCC(C)OCC(OC)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady COCn1ncc(C)c1C(CC(=O)O)OCC(=O)O +AssemblyReady CC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady NCCCC(C(=O)O)C(=O)O +AssemblyReady CCC(N)c1c(CC(=O)O)c(C(=O)O)nn1CC +AssemblyReady C=C(O)C(CC(=O)O)CC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady CCC(CC(C(=O)O)C(=O)O)C(O)C(C)CO +INVALID +AssemblyReady O=C(O)COC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CO)C(C(=O)O)C(C)(O)C(=O)O +AssemblyReady O=C(O)CCCCCC1(C(=O)COCC(=O)O)CCCC1 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem4_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem4_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..a6aa40b6c07347f6de48cb061f2709fe82423191 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_chem4_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady CCC(OC(CC(=O)O)C(=O)O)C(N)=O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CCCCNC(=O)CCCCCC(C(=O)O)C(O)OCNCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1 +DISCONNECTED C.C.CCCC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CC(OCCNC(C)(C)CC(=O)O)C(O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady COCCc1cc(NC(=O)O)ccc1C(=O)O +AssemblyReady CC(=COCCCC(=O)O)OCCCC(=O)O +DISCONNECTED O=C(O)CCC(=O)O.O=CO +AssemblyReady NCCCC(O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCNC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady CCN(CC)CC(C(=O)O)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +DISCONNECTED CCCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCC(CC(CCC(O)CCC(=O)O)CC(=O)O)OC +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(OCCCO)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1 +AssemblyReady O=C(O)CCC(CCC12CCCOCCC1CO2)C(=O)O +DISCONNECTED CC(=O)O.COCCC(=O)O.COCCO +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCCOCCNC(CCOCCC(=O)O)C(=O)O +AssemblyReady COC(COCCCCCCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CC.O=C(O)CO.O=CO +DISCONNECTED NCCNC(=O)O.O=CO +AssemblyReady CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O +AssemblyReady CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O +AssemblyReady CC(N)=C(OCCCCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +DISCONNECTED CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C1CCCCC(C(N)CC(=O)O)C1 +DISCONNECTED C.C.CCO.O=CO.O=CO +AssemblyReady COC(C(=O)O)=C(O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(O)C(=O)O +AssemblyReady CNC(=O)CC(CCCC(=O)O)CCCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +AssemblyReady NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(=O)NCC(CC(=O)O)C(=O)O +AssemblyReady COCCOC(C(=O)O)C(C)C(C)C(=O)CC(=O)O +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(C)CCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCOCCOCCC(=O)O)COCC(=O)O +DISCONNECTED C=O.CN.O=C(O)CNC(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(O)C(=O)O +AssemblyReady O=COC(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(=O)C(C(C)CC(=O)O)C(O)C(=O)O +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCOCOC(CC(=O)O)C(CCCCCNC)C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady O=C(O)CCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O +AssemblyReady CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O +AssemblyReady NC(CC#CC(=O)O)C(=O)O +DISCONNECTED CCSC1CNC(=O)C1C.O=CO.O=CO +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady C=C(C(=O)O)N(CS)C(C)CC(=O)O +DISCONNECTED C.C.N.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CNC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf0_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf0_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..02bc91f91552d9ac43ee0c8f89a37723bbd7bd2c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf0_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CCC(C(=O)O)C(C)(CC)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(COCO)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC1(C(=O)O)CCN(CC(=O)O)CC1 +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O +DISCONNECTED CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CCC(CCCCCN)(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady CCCCN(CC(=O)O)C(CCOC)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf0_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf0_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..2bf587801101ec8e1c972ac29b2585171efd2719 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf0_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady CCCN(CCCC(=O)O)CCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady CCCC(C(=O)O)(C(=O)O)C(C)CO +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)OC(CO)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady O=C(O)CCOCCN(CCOCCO)CC(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCN(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNCCNCCCC(C(=O)O)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN +AssemblyReady C=C(C)C(CC(=O)O)CC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf0_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf0_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..b2b7e5c07dfb89e6da90678c86b074c53d28d74e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf0_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady CCC(NC(CC(=O)O)C(=O)O)C(N)=O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1 +DISCONNECTED C.C.CCCC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady COCCc1cc(NC(=O)O)ccc1C(=O)O +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED O=C(O)CCC(=O)O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCNC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady CCN(CC)CC(C(=O)O)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +DISCONNECTED CCCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +DISCONNECTED CC(=O)O.COCCC(=O)O.COCCO +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCCOCCNC(COCCCC(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCCCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CC.O=C(O)CO.O=CO +DISCONNECTED NCCNC(=O)O.O=CO +AssemblyReady CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O +AssemblyReady CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O +AssemblyReady CC(N)=C(OCCCCCC(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +DISCONNECTED CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O +DISCONNECTED C.C.CCO.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNC(=O)CC(CCCC(=O)O)CCCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +AssemblyReady NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(=O)NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(C)CCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCOCCOCCC(=O)O)COCC(=O)O +DISCONNECTED C=O.CN.O=C(O)CNC(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(N)CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O +AssemblyReady CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O +AssemblyReady NC(CC#CC(=O)O)C(=O)O +DISCONNECTED CCSC1CNC(=O)C1C.O=CO.O=CO +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)C(CS)C(=O)C(=O)O +DISCONNECTED C.C.N.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CNC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf2_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf2_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..02bc91f91552d9ac43ee0c8f89a37723bbd7bd2c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf2_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CCC(C(=O)O)C(C)(CC)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(COCO)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC1(C(=O)O)CCN(CC(=O)O)CC1 +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O +DISCONNECTED CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CCC(CCCCCN)(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady CCCCN(CC(=O)O)C(CCOC)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf2_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf2_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..2bf587801101ec8e1c972ac29b2585171efd2719 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf2_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady CCCN(CCCC(=O)O)CCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady CCCC(C(=O)O)(C(=O)O)C(C)CO +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)OC(CO)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady O=C(O)CCOCCN(CCOCCO)CC(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCN(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNCCNCCCC(C(=O)O)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN +AssemblyReady C=C(C)C(CC(=O)O)CC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf2_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf2_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..b2b7e5c07dfb89e6da90678c86b074c53d28d74e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf2_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady CCC(NC(CC(=O)O)C(=O)O)C(N)=O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1 +DISCONNECTED C.C.CCCC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady COCCc1cc(NC(=O)O)ccc1C(=O)O +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED O=C(O)CCC(=O)O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCNC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady CCN(CC)CC(C(=O)O)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +DISCONNECTED CCCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +DISCONNECTED CC(=O)O.COCCC(=O)O.COCCO +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCCOCCNC(COCCCC(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCCCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CC.O=C(O)CO.O=CO +DISCONNECTED NCCNC(=O)O.O=CO +AssemblyReady CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O +AssemblyReady CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O +AssemblyReady CC(N)=C(OCCCCCC(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +DISCONNECTED CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O +DISCONNECTED C.C.CCO.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNC(=O)CC(CCCC(=O)O)CCCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +AssemblyReady NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(=O)NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(C)CCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCOCCOCCC(=O)O)COCC(=O)O +DISCONNECTED C=O.CN.O=C(O)CNC(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(N)CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O +AssemblyReady CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O +AssemblyReady NC(CC#CC(=O)O)C(=O)O +DISCONNECTED CCSC1CNC(=O)C1C.O=CO.O=CO +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)C(CS)C(=O)C(=O)O +DISCONNECTED C.C.N.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CNC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf4_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf4_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..02bc91f91552d9ac43ee0c8f89a37723bbd7bd2c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf4_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CCC(C(=O)O)C(C)(CC)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(COCO)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC1(C(=O)O)CCN(CC(=O)O)CC1 +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O +DISCONNECTED CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CCC(CCCCCN)(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady CCCCN(CC(=O)O)C(CCOC)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf4_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf4_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..2bf587801101ec8e1c972ac29b2585171efd2719 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf4_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady CCCN(CCCC(=O)O)CCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady CCCC(C(=O)O)(C(=O)O)C(C)CO +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)OC(CO)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady O=C(O)CCOCCN(CCOCCO)CC(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCN(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNCCNCCCC(C(=O)O)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN +AssemblyReady C=C(C)C(CC(=O)O)CC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf4_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf4_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..b2b7e5c07dfb89e6da90678c86b074c53d28d74e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_clf4_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady CCC(NC(CC(=O)O)C(=O)O)C(N)=O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1 +DISCONNECTED C.C.CCCC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady COCCc1cc(NC(=O)O)ccc1C(=O)O +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED O=C(O)CCC(=O)O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCNC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady CCN(CC)CC(C(=O)O)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +DISCONNECTED CCCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +DISCONNECTED CC(=O)O.COCCC(=O)O.COCCO +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCCOCCNC(COCCCC(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCCCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CC.O=C(O)CO.O=CO +DISCONNECTED NCCNC(=O)O.O=CO +AssemblyReady CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O +AssemblyReady CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O +AssemblyReady CC(N)=C(OCCCCCC(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +DISCONNECTED CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O +DISCONNECTED C.C.CCO.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNC(=O)CC(CCCC(=O)O)CCCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +AssemblyReady NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(=O)NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(C)CCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCOCCOCCC(=O)O)COCC(=O)O +DISCONNECTED C=O.CN.O=C(O)CNC(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(N)CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O +AssemblyReady CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O +AssemblyReady NC(CC#CC(=O)O)C(=O)O +DISCONNECTED CCSC1CNC(=O)C1C.O=CO.O=CO +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)C(CS)C(=O)C(=O)O +DISCONNECTED C.C.N.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CNC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn0_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn0_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..4d3a038c8c7f8e4749ec2bf98cbe0ddd0b0ada3a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn0_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED CO.CONC(=O)O.O=CO +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +DISCONNECTED C.CCCNC(=O)CCC(=O)O.O=C(O)CCCCCO +AssemblyReady O=C(O)CCC1CCC(CC(=O)O)C1 +DISCONNECTED CCC(=O)O.O=CCC(=O)O +AssemblyReady CCN(C)CC(CC(=O)O)C(=O)O +AssemblyReady CCOCCOCCC(CCCC(=O)O)C(=O)O +DISCONNECTED CCCCCCCCCCCCC(=O)O.NCCNC(=O)O +AssemblyReady CC(NC(=O)CCCC(=O)O)C(=O)O +AssemblyReady CC(C)(CCOCCC(=O)O)C(=O)O +DISCONNECTED CCC.N.O=C(O)C1CCCC1.O=CCCCCC(=O)O +AssemblyReady CCNCCN(C(C)=O)C(CCC(C(=O)O)C(=O)O)C(C)C +INVALID +AssemblyReady CCC(CC(=O)O)(C(=O)O)C(O)OC +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CCCCC(=O)NOC(=O)O.O=CO +DISCONNECTED C.N.O=CC(=O)O.O=CO +DISCONNECTED C.COC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.N.NCC(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +DISCONNECTED CCCCCC.N.O=C(O)CC(=O)O +AssemblyReady CCCCCCC(C)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +DISCONNECTED C.CC(=O)O.NC(=O)CCCCC(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +DISCONNECTED CCOCC(C)CCNC(=O)O.O=CO +DISCONNECTED C.CC.CC(=O)O.O=CO +AssemblyReady CCCCCNCC(CCC(=O)O)C(=O)O +DISCONNECTED C#C.CCOCCO.O=C(O)CCC(=O)O +AssemblyReady CC(CC=C(C(=O)O)C(=O)O)C(=O)O +AssemblyReady NC(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED CCOCCOCC(CNC(=O)O)C1C=CN=NNC1.O=CO +DISCONNECTED CCOCC.CCOCCOCCOCCC(=O)O.NCC(=O)O +DISCONNECTED C.CCNC(=O)CC(OCCN)C(=O)O.CNO.O=CO +AssemblyReady NC(CCCCCC(=O)O)CC(=O)O +AssemblyReady CCCC(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN1CCN1C(=O)O.CCN.O=CO +DISCONNECTED CCC(=O)O.CCCCCCC(=O)O.N +DISCONNECTED C.CCC(=O)O.CCC(=O)O +DISCONNECTED C.O=CO.O=CO.OCO +DISCONNECTED N.N.O=C(O)C=CC(=O)O +AssemblyReady O=CCCC(CCCCOCC(=O)O)C(=O)O +AssemblyReady CCCC(=CC(=O)C(C)CC(=O)O)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCCCC(=O)O.O=CCS +AssemblyReady CCCCCCC(N)CC(CCCC(=O)O)C(=O)O +DISCONNECTED C.CNO.O=CO.O=CO +INVALID +INVALID +AssemblyReady COCC(OC)C(C)(C)C(C(=O)O)=C(C)C(=O)O +DISCONNECTED C.C=CC.O=CO.O=CO +INVALID +DISCONNECTED CC(=O)O.CCC(CC)C(=O)O.CCN.CN +INVALID +DISCONNECTED CC(C)=O.O=C(O)CC(=O)O +AssemblyReady COCCOC(C=CCCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCCC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CC=C(C)C(=O)O +AssemblyReady CCOCCOCCOC(COCCOCC(=O)O)C(C)(N)C(=O)O +DISCONNECTED CCCCC(=O)O.CCCOCCO.CCOCC(=O)O +DISCONNECTED C=C.C=CC(N)=CC(=O)O.O=C(O)C1CCNCC1 +AssemblyReady CCCC(COCC)C(C(=O)O)C(=O)O +AssemblyReady CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O +DISCONNECTED C.C.CNC(=O)O.O=CO +DISCONNECTED CC(=O)O.CC=O.CCCCCC(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCN1C(=O)CCNCC1C(=O)O +DISCONNECTED C.CC(=O)O.COC(=O)O.O +DISCONNECTED CC.CCCN.O=C(O)CC(=O)O +DISCONNECTED CCC.CCN.O=CO.O=CO +DISCONNECTED CC(=O)NCCCCCC(=O)O.CC(=O)O +DISCONNECTED Cn1cc(C(N)=O)nn1.O=C(O)O.O=C(O)O +DISCONNECTED CC.CCOC.COCCN.O=C(O)CCCC(=O)O +AssemblyReady CCC(CCC(=O)O)C(C)(C(=O)O)N(CO)CCOCCOCCO +DISCONNECTED CCCCCCN.O=CC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCCCCCCCCC(=O)O.O=C1CCCCCCN1 +AssemblyReady O=C(O)CNC(=O)N(CC(=O)O)Cc1c[nH]nn1 +DISCONNECTED C.C=CC.N.O=CO.O=CO +DISCONNECTED CNC(=O)O.CO.O=CO +DISCONNECTED CCCCCCCC(=O)O.NCCC=O.O=CO +DISCONNECTED CC(=O)O.CC(=O)O.CN +AssemblyReady CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1 +DISCONNECTED C#CCCOCC.C1CCNCC1.O=C(O)COCC(=O)O +AssemblyReady CC(CCN1CCNCC1)(C(=O)O)C(=O)O +DISCONNECTED C.CCNC(=O)O.O=CO +AssemblyReady CC(CCCO)C(=CCCCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCOC.NCC(=O)O +AssemblyReady O=C(O)CCCCCCCC(C(=O)O)N1CCCNCC1 +AssemblyReady CCCCCC(CCC(=O)O)COCC(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(C)C(=O)O.CCCCC(=O)O.CCCCCCCC +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O.N +DISCONNECTED CCCC.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn0_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn0_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..dcb09f62e91f4819c94d8dafae8f6ac45ed3583c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn0_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CC(CNCC(=O)O)=C(CN)OCCOCCOCC(=O)O +AssemblyReady CCC(C)C(COC(=O)CC(=O)O)C(=O)O +DISCONNECTED CCCO.O=CO.O=CO +INVALID +DISCONNECTED C.CCOCCC(=O)O.O=C(O)CCCOO.O=CO +AssemblyReady CCCCCCC(OCC(=O)O)C(C)OCCOCC(=O)O +DISCONNECTED CCCC.O=C(O)C(=O)O.O=CO +AssemblyReady O=C(O)C1(C(=O)O)CCC1 +DISCONNECTED CC.CN.O=CO.O=CO +DISCONNECTED CCOCC.CO.O=C(O)CC(=O)O +DISCONNECTED CCCCN.O=CO.O=CO +DISCONNECTED NC(=O)O.NCCNCCN.O=CO +DISCONNECTED CCO.COCCOCCCN.O=C(O)CCNC(=O)CC(=O)O +DISCONNECTED C=C(CCC)C(=O)O.CC(=O)NCC(=O)O.CCO +DISCONNECTED CCNC.CCNCN.O=CO.O=CO +DISCONNECTED CC(=O)O.CCC(=O)O.O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +DISCONNECTED C.NCN.O=CO.O=CO +AssemblyReady CCOCCOCC(OCCOCC)=C(CCCCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCCCCOCC(=O)O.N=O +DISCONNECTED C.C.C.N.O=CO.O=CO +AssemblyReady O=C(O)CCCCCCC(=O)O +AssemblyReady CC(CCCCO)C(C(=O)O)C(=O)O +AssemblyReady CCC(COCCCC(=O)O)C(C)OC(C)C(=O)O +DISCONNECTED CCC(=O)O.CCCCCC(=O)O.COCCOCCCNC(C)=O +DISCONNECTED CNCNC(C)=O.O=CO.O=CO +AssemblyReady O=C(O)C=CC=NNC=CC(=O)NCCOCCNC(=O)O +AssemblyReady O=C(O)CCCCCCOCCCCC(=O)O +AssemblyReady CCOC(CC(=O)O)C(CCCCNC(=O)CO)C(=O)O +AssemblyReady CC(=O)NC(CC(=O)O)OCCOCCNC(=O)CCOCC(=O)O +AssemblyReady CCC(C(C)C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCOCCOCC(OCC)C(CCOCC(=O)O)C(=O)O +DISCONNECTED CCOC(=O)O.COCOC.O=CO +AssemblyReady O=C(O)CCCCOCCNC(=O)CNCc1cnncc1C(=O)O +AssemblyReady CCC(C)CC(C(=O)O)C(=O)O +DISCONNECTED COCCNOCCOCCC(=O)O.O=CO +AssemblyReady CCNC(=O)CC(CC(=O)O)NCC(=O)O +DISCONNECTED CCCNC(=O)O.CCN.O=CO +AssemblyReady CCCC(NCC(=O)O)C(=O)O +DISCONNECTED CN.O=C(O)CON1CC1=O.O=CO +AssemblyReady O=C(O)CCCCCCC(=O)CCCCCC(=O)O +DISCONNECTED C.C=CO.O=CO.O=CO +DISCONNECTED CC(C)CC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCCCCCNc1ccccc1.NCC(=O)O +DISCONNECTED C.CN(C)C(=O)O.O=CO +AssemblyReady O=CCC(=O)NC(CC(=O)O)CC(=O)O +AssemblyReady COC(C)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady O=C(O)CCCCCCNCCCCCC(=O)O +DISCONNECTED C.O=CCC(=O)O.O=CO +DISCONNECTED CCCCC.CCNCC(=O)O.O=C(O)C1CC1 +DISCONNECTED CCCNC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCC(=O)O.CCOCC +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CC(CNC(=O)C(=O)O)OCCC(=O)O +DISCONNECTED C.CC(C)N.O=CO.O=CO +AssemblyReady CCOCOC(CC)C(C)C(C)C(C(=O)O)C(=O)O +AssemblyReady CC(CS)C1NCCCCc2nnn(CCC(CC(=O)O)C(=O)O)c21 +DISCONNECTED CCC(=O)O.O=C(O)N1CCN(CO)CC1 +AssemblyReady O=C(O)CNCCC(O)CC(=O)O +DISCONNECTED C.CCC.NC(=O)O.O=CO +AssemblyReady CCOCCOCC(COC)C(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CC(C)C(=O)O.N +DISCONNECTED CO.O=C(O)CO.O=CO +AssemblyReady CCOC(C(=O)O)(C(=O)O)C(CCCOCCOC)N(C)CC +AssemblyReady CC(CCOCCCCC(=O)O)C(=O)O +AssemblyReady O=CCNC(=O)C(CCCC(=O)O)C(=O)O +DISCONNECTED C=CC(=O)O.CC(=O)O.COCCOC +INVALID +DISCONNECTED CC(=O)O.NC=O.NCCC(=O)O +DISCONNECTED C=C(C=CC(=O)O)CCC.CC(=O)O.Cc1cn(C)nn1 +AssemblyReady CCNCCN(CCN1CCNCC1)C(CCCCC(=O)O)C(=O)O +AssemblyReady COCC(C)C(C(=O)O)C(=O)O +AssemblyReady Cn1cc(CNC(=CCC(=O)O)COCOOCC(O)C(=O)O)nn1 +AssemblyReady CCCCCC(=O)NCC(CCCCC(=O)O)CCC(=O)O +DISCONNECTED CCCCCO.O=CCC(=O)O.O=CO +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CC(=O)O.CO +AssemblyReady CCCCCC(C(NCC(=O)O)C(=O)O)N1CCOCC1 +DISCONNECTED C.CNCC(=O)O.O=CO +DISCONNECTED CCCOCCN.O=CC(=O)O.O=CO +AssemblyReady CCC(=CC(=O)O)C(C#N)CCCC(=O)O +INVALID +AssemblyReady NCCCCNC(=O)C(O)=C(C(=O)O)C(=O)O +AssemblyReady CCCOCCC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +DISCONNECTED CC(=O)O.NCC(=O)O.O +AssemblyReady CCOCCOCC(COCC(=O)O)OCC(=O)O +DISCONNECTED NC(=O)CCC(=O)O.O=C(O)CO +AssemblyReady NCCCC(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCC.NCCCNC(=O)CC(=O)O +DISCONNECTED CC.COC(=O)O.O.O=C(O)C(=O)O +AssemblyReady O=CCOCCOCC(CCCCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CC(=O)O)C(CO)OCCOCC(=O)O +INVALID +DISCONNECTED CC.O=CCC(=O)O.O=CO +DISCONNECTED CC.CC(=O)O.CC(=O)O +AssemblyReady CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +DISCONNECTED C.CC(=O)O.CCOCCOCCCCN.O=C(O)CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn0_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn0_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..7683605f56490a664926ed280eb3b18224d2a1f1 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn0_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCCCCCOCCOCCOCCNCCC(C(=O)O)C(=O)O +DISCONNECTED CCC(=O)O.CCC(=O)O +AssemblyReady CCCCCOCC(OC)=C(C(=O)O)C(=O)O +AssemblyReady NC(=O)C(CCCCC(=O)O)CC(=O)O +INVALID +DISCONNECTED CC(C)(CCOCCOCC(=O)O)C(=O)O.CN.CO +DISCONNECTED CCNC(=O)O.CO.O=CO +AssemblyReady CCOCCOCCC(C(=O)O)=C(COCCOCC)OCC(=O)O +DISCONNECTED C.CC(=O)O.NCCCCC(=O)O +DISCONNECTED CCCCCC.N=Nc1ccc(OC2COC2C(=O)O)cc1.O=CO +DISCONNECTED C1CC2CC12.O=CO.O=CO +DISCONNECTED C.NCCCC(=O)O.O=C(O)C1COCCO1 +DISCONNECTED C.CC(=O)O.CCCC.O=CO +DISCONNECTED C.CC(=O)O.CCC(=O)O +DISCONNECTED C.CCCC.COc1ccccc1.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)N(C)CCC(=O)O +DISCONNECTED CC(=O)O.CCOCCCC(=O)O.NC=O +AssemblyReady CC(C(=O)O)C(CCCO)CNC(=O)CC(=O)O +DISCONNECTED C.CCNC(=O)O.O=CO +DISCONNECTED CNC=C(COCCN)N=N.O=CO.O=CO +INVALID +DISCONNECTED C.CC.O=C(O)C(O)C(=O)O +AssemblyReady O=C(O)CCCCCC(=O)NCCCC(=O)O +DISCONNECTED C.CC.O=C(O)CCCCC(=O)O.O=CO +INVALID +DISCONNECTED CCCNC(C)=O.CCO.O=C(O)CCC(=O)O +INVALID +DISCONNECTED CCC(CC)C(=O)O.CCCCOCC.O=C(O)CO +AssemblyReady O=CCCCCC(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CC(=O)OCC(=O)O +DISCONNECTED C.Cc1cn(C)nn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCNC(O)C(O)(C(=O)O)C(=O)O +AssemblyReady COCCOC(C(=O)O)=C(C(=O)O)N1CCCNCC1 +DISCONNECTED CC(C)C(=O)O.CCC(=O)O.CCCO +AssemblyReady CCCCCC(C(CCO)C(=O)O)C(O)(CC)C(=O)O +AssemblyReady CCCN(C(C)=O)C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCCNC(=CCCCCCC(=O)O)CCCC(=O)O +DISCONNECTED CC=O.CCC.CCOCC(=O)O.O=CO +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +DISCONNECTED CCCCO.CCN.CCOCCSCC(=O)O.NCCCC(=O)O +DISCONNECTED CCCNC(=O)O.CCO.O=CO +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +DISCONNECTED CC(=O)NCCCCN.CCC(=O)O.NC(=O)C(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.CCCCCCCC=O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOC(CCCC(=O)O)C1CCCCO1 +DISCONNECTED CCO.O=C(O)CC(=O)O +AssemblyReady O=C(O)CCCCC(C(=O)O)C1CCCC1 +DISCONNECTED CC(=O)O.CCCCC(=O)O +DISCONNECTED C.CC(=O)O.CCCCC(=O)O +DISCONNECTED C.C=CC(=O)O.O=CC(=O)O +AssemblyReady O=C(O)NCCNC(=O)O +DISCONNECTED C.O=C(O)C1COCCOCCO1.O=C(O)CCOCCCO +DISCONNECTED O=C(O)NCCOCCn1nnc2c1C#CCOCCOC2.O=CO +AssemblyReady C=C(CC(C)CCC(=O)O)NCCC(=O)O +DISCONNECTED N.O=CCC(=O)O.O=CO +AssemblyReady NC(=O)CC(CCCC(=O)O)CC(=O)O +INVALID +DISCONNECTED CCC(=O)O.CCCNCCC(=O)O.N +AssemblyReady CC(=O)C(CCC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.CCCCCCC1CC1.O +DISCONNECTED CC.CC(=O)O.CC(=O)O +DISCONNECTED CC(=O)O.CCCCC(=O)NCC.NCCC(=O)O +DISCONNECTED C.C.C.CO.O=CO.O=CO +DISCONNECTED CC.CC(=O)O.CCC(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady CCN(CCO)CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +AssemblyReady CCOCCNC(CO)CC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.NCC(=O)O.O +DISCONNECTED C.C1COCCOCCO1.O=C(O)NCCOCCO.O=CO +AssemblyReady Nc1cc(CCCCC(=O)O)ccc1CC(=O)O +AssemblyReady O=CCNC(=O)CCCCC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(CO)CC(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +AssemblyReady CC(=O)NCCCCCNCCCC(=CC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CN.NC(=O)C=O.O=CO +DISCONNECTED CC(=O)O.CC(=O)O.NCC=O +DISCONNECTED CCCCCCCCCO.O=CC(=O)O.O=CO +DISCONNECTED CC(=O)O.CC(C)OC(=O)CCOCCC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(CCC(=O)O)NCC(=O)O +AssemblyReady CCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED CC.O=C(O)NCCCCCCNCC1CCC1.O=CO +DISCONNECTED C.CCC.O=C(O)CC(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.CCCN +DISCONNECTED CCCNCC.NC(=O)CCCCCC(=O)O.NC(=O)O +AssemblyReady CCCC(CCCN(C)CCCCC(=O)O)C(=O)O +DISCONNECTED C.CC#CC(=O)O.CC(=O)O +AssemblyReady C=NC=CC=CSCCC(C(=O)O)C(=O)O +AssemblyReady CC(CNCCC(=O)O)CN1CC(C(=O)O)C1 +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady C=C(C=CC(=CC(=O)O)OC)C(=O)O +DISCONNECTED C.CN.O=C(O)CCC(=O)O +DISCONNECTED CC.CNOCCNC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn2_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn2_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..72e9a31869c4f1a6264895a9bee297088756ea9a --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn2_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.C.CON.O=CO.O=CO +AssemblyReady CCN(CC)C(CC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(NCCCCCCC(=O)O)C(C(=O)O)=C(O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(C)C(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCC(C(=O)O)N(CCCCCO)CC(=O)O +AssemblyReady COC(COCCOCC(=O)O)(C(=O)O)n1nnc(C)c1C +AssemblyReady CCC(C)OC(NCC(=O)O)C(=O)O +AssemblyReady CCC(NCCNCC(=O)O)C(=O)O +AssemblyReady CCOC(C(=O)O)C(C(C)C(C)C=O)C(C)(C=N)C(=O)O +AssemblyReady NCCCCC(CCCCC=O)CCCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCOCC(CC)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCC(C(=O)O)C(=O)N(CC)OC(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED C.CC(OC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady COCCOC(N)C(C(=O)O)C(=O)O +AssemblyReady CCCCCCCCC(C(=O)O)C(=O)O +AssemblyReady C=C(C(=O)O)C(C)C(=O)O +AssemblyReady CCCC(C(=O)O)C(NC(C)=O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)CCCC(CCC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(O)C(=O)O +AssemblyReady CCN(C(C)=O)C(C)(CCC(=O)O)C(=O)O +AssemblyReady CCC(C#CCO)(CCCC(=O)O)C(=O)O +AssemblyReady CCC(C=O)OC=C(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CNCCCN1CCC(O)(CC(=O)O)CC1C(C)OCC(=O)O +AssemblyReady CCCCCCCC(CC(OCCOCC)C(=O)O)NCC(=O)O +AssemblyReady CC(CCC(Cc1c[nH]nnc1=O)C(=O)O)C(C)C(=O)O +AssemblyReady CC(N)C(CCN)(CC(=O)O)C(=O)O +AssemblyReady CCCCC(CC)(C(=O)O)C(=O)O +AssemblyReady CCN(Cc1ccc(C(=O)O)cn1)C(C)C(=O)O +AssemblyReady CC(COC(CF)C(N)C(=O)O)C(=O)O +DISCONNECTED CC(=O)C(=O)O.CCC(=O)O +DISCONNECTED C.CC.O.O=CO.O=CO +DISCONNECTED C#N.O=C(O)C=CC(=O)O +AssemblyReady CCCCC(CCC(C)C)(CC(=O)O)C(=O)O +AssemblyReady CCC(NC(C)C)(C(=O)O)C(=O)CC(=O)O +INVALID +AssemblyReady CCC(CC(=O)O)C(C=O)SCC(=O)O +AssemblyReady CCC(CCC(C(=O)O)C1CNCCC1C)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCC(C(=O)O)C(C)CNCC(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +AssemblyReady CCC(OCC(=O)OCCC(=O)O)C(=O)O +AssemblyReady CCC(CC)(C(=O)O)C(C)(CC(=O)O)C(N)N +INVALID +DISCONNECTED CC(=O)O.O=C(O)CC(=O)O +AssemblyReady CC1=C(C(OCCC(=O)O)C(=O)O)CCC1 +AssemblyReady CCC(C)(C(=O)O)C(C)C(C)C(=O)O +AssemblyReady CCCC=C(CC(=O)O)C(=O)O +AssemblyReady CCOCCOCC(OCC)=C(COCCOCCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCCCCCCCC(=O)O)C(=O)O +AssemblyReady C=C(C=CCOC(Cn1ccnn1)C(=O)O)C(=O)O +AssemblyReady CCCCOCCOC(C(=O)O)C(=O)O +AssemblyReady CCCC(=O)N(CC(=O)O)CC(=O)C(=O)O +DISCONNECTED C.CC(=O)O.CNC(=O)O +AssemblyReady CC(CC(=O)O)C(=O)NCCCC(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady O=CCCN(CCNC(=O)CC(=O)O)CC(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCC(C)NCC(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(CCN)C(=O)O +AssemblyReady O=C(O)CCC1(CCC(=O)O)CCCCC1 +AssemblyReady CC(=CC=CC=O)N(COC(=O)O)CC(=O)O +AssemblyReady CCOCC(C=CC(=O)O)(NCCCCC(=O)O)OC +AssemblyReady CCOC(C(CC)CO)N(CCC1CCC(C(=O)O)CC1)CC(=O)O +AssemblyReady CCCCCCC(C(=O)O)C(=O)C(=O)O +AssemblyReady CCOCCOc1c(CCCCC=O)c(N)cc(C(=O)O)c1C(=O)O +AssemblyReady CCCC(=O)NC(CC(=O)O)(C(=O)O)C(C)CC +DISCONNECTED C.C=CCC(=O)O.N.O=CO +DISCONNECTED COCNC(=O)O.O=CO +AssemblyReady CCCC(C(=O)O)=C(CC(=O)O)NC=NCC=O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCN(CCC(=O)O)c1ccccc1 +AssemblyReady CCNC(C(=O)O)=C(C#CCCCCOC)C(OC)C(=O)O +AssemblyReady CCC(CC(C)C(C)OC)(C(=O)O)C(=O)O +DISCONNECTED C.CCN.O=CO.O=CO +AssemblyReady CCN(C(C)=C(C(=O)O)C(C)C)C(C)C(=O)O +AssemblyReady CC(CC(=O)O)(OCCN)C(=O)O +AssemblyReady O=C(O)CCCN1CCN(CC(=O)O)CC1C1CCCN1 +AssemblyReady CCCCN(CC(=O)O)C(CCOC)C(=O)O +DISCONNECTED CCCC.O=CO.O=CO +AssemblyReady C#CCC(CCCCCCC=O)C(CCC(=O)O)C(=O)O +AssemblyReady COC(COCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn2_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn2_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..8e5ef01871d132dbc77321a0c9d3d0a554c67c83 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn2_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCCOCCOC(COCCOCC)C(C(=O)O)C(=O)O +AssemblyReady CCC(CC)C(CO)(C(=O)O)C(C)C(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +AssemblyReady O=C(O)CCOCC(OCCC(=O)OCCO)C(=O)O +AssemblyReady CC(=O)CCCCOCC(CCC(C)C(=O)O)OCC(=O)O +DISCONNECTED CCOC.O=C(O)C(=O)O.O=CO +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCNCC(CC)C(C(=O)O)C(=O)O +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CCC(N)CCCN(C(=O)O)C(=O)O +AssemblyReady CCOCC(OCC)C(Oc1c(C(=O)O)ccc(O)c1O)C(=O)O +AssemblyReady CCCCC(CCCN)(C(C)C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCC(CO)C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CC=C(CNCCOCCC(CC(=O)O)OC(CC)OCC)C(=O)O +AssemblyReady CCCCCC(OC(C=O)C(=O)O)C(=O)O +DISCONNECTED C.C.NCC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCC(O)C(C(=O)O)C(=O)O +AssemblyReady CCOC(C)CCOCCOOC(C(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(CCOCCC(=O)O)CC(=O)NCCC=O +DISCONNECTED CCNNCN.O.O=CO.O=CO +AssemblyReady COC(C)C(CC(=O)O)OCCN1CCNC(=CC(=O)O)C1 +DISCONNECTED O=CCOCCOCCNCC(=O)O.O=CO +AssemblyReady CCOCCOCC(CO)(OCCC(=O)O)OCC(=O)O +AssemblyReady COCC(CCCCCCCCCC(=O)OCC(=O)O)C(C)C(=O)O +AssemblyReady CCC(C=CC(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCOC(C)OCCCCC(CC)(OCCC(=O)O)C(=O)O +AssemblyReady CCOCC(CCOC(=O)O)C(=O)O +AssemblyReady Cc1cccnc1CCCOC(CCOCCOCC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(=O)O +AssemblyReady CCOC(CN)=C(CC(O)C(=O)O)OC(=O)O +AssemblyReady CC1(CCCCC(C(=O)O)C(=O)O)CCC1 +AssemblyReady CCCC(O)(CCC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)COC(CO)CC(=O)C(=O)O +AssemblyReady CCCCC(CCC(=O)O)C(COCCO)C(=O)O +AssemblyReady O=C(O)C(O)=C(O)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC(COCN)CN(CCOCCCCC(=O)O)CC(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CCN(C=C(C)CC(=O)O)C(O)C(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)COCCOC1(CC(=O)O)CCNCC1 +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady CCC(CCC(=O)O)COC1COCC1C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady COCCOC(CCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)CC(=O)O +AssemblyReady CCCCCCC(OCC(=O)O)C(=O)O +AssemblyReady CC(O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)C(CCCNCCN1CCCCC1)C(=O)O +AssemblyReady O=C(O)COCCOCCOCC(OCC(=O)O)C1CCCNCC1 +AssemblyReady CC(C)(CNC(=O)O)NCC(O)NC(=O)O +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.NCCNC(=O)O.O=CO +AssemblyReady CCOCCOCCC(CCCC(=O)O)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CC.O=CO.O=CO +AssemblyReady COCC(CCCCCCC(=O)O)COCCOCCC(=O)O +AssemblyReady CCCC(O)(CCC(=O)O)CCC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CCC(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady CN(CCCNC(=O)O)CC(=O)O +AssemblyReady CCCCN(CCC(CCOCC)C(=O)O)C(C)C(=O)O +AssemblyReady CCOCCN1CCC(CCCOCC(=O)O)CC1CC(=O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(=O)O +AssemblyReady CCC(C)(CCOCCN1CCCN(CCCC(=O)O)CC1)C(=O)O +AssemblyReady CCCC(C(O)CCCCC(=O)O)N(C)CCCCC(=O)O +AssemblyReady CCC(NCCCOC)(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)NCO +DISCONNECTED NCCOC(COCC(=O)O)OCCOCC(=O)O.O=O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED CCCNCCOC(=O)O.O=CC(=O)O +AssemblyReady CCOCC(NCC(=O)O)OC(C)C(=O)O +INVALID +AssemblyReady CCNC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(N)(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OC(CCNC(C)=O)C(=O)O)C(=O)O +AssemblyReady CCC(C)(NC(=O)C(=O)O)C(=O)O +AssemblyReady CC(C)CC(C(=O)O)C(=O)O +AssemblyReady CN1CCC(CN)CC1C(CC(=O)O)CC(=O)O +AssemblyReady C=CCC(C)(CC(=O)C(=O)O)C(=O)O +AssemblyReady CCOCCOC(OC(=O)O)C(CCC(=O)O)OC +INVALID +AssemblyReady CC(CC(=O)C(C)(C(=O)O)C(=O)O)OCCO +INVALID +AssemblyReady CCC(CCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCOC(CCOCC(=O)O)(CC(=O)O)N1CCCC1=O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn2_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn2_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..2855e0d45813061d4bbf31843829884e193140fe --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn2_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady COCC(C(N)=CCN)C(C)OCCOCCOC(C(=O)O)C(=O)O +AssemblyReady C=C(CCC(=O)O)C(=O)O +AssemblyReady CCC(C)C(COCC(C(=O)O)C(=O)O)OC +AssemblyReady CCOCOC(N)C(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCOC(CC)(COC1CNCC(C(=O)O)C1)C(=O)O +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCCC1CCCCC(OCCOCCOC(=O)O)C(NC(=O)O)C1 +AssemblyReady CC(CCCCCC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)CCc1ccc(OCCCC(CCO)C(=O)O)cc1 +AssemblyReady CC1C(C(=O)O)CC1C(=O)O +AssemblyReady CC(CCN(C(=O)O)C(=O)O)C1COCCO1 +DISCONNECTED CC(=O)O.CCCCCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCC(C=C(N)C(=O)O)=C(O)C(C)C(CC)C(=O)O +AssemblyReady CC(C(=O)O)C(C)C(=O)NCCCC(=O)O +AssemblyReady CNC(OCCOCCCC(=O)O)C(=O)O +AssemblyReady CCOC(CC)(CC(=O)O)OCCCCC(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady NCCCCc1cc(C(=O)O)cnc1C(=O)O +AssemblyReady O=C(O)CCCCCc1cc(C(=O)O)nnn1 +AssemblyReady CC(C)C(O)(C(=O)O)C(=O)O +AssemblyReady CCN(C)CC(COCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)CC(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCCOCCC(CCC)(CC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)OCCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(OCC(OCCOCCCO)C(=O)O)C(=O)O +AssemblyReady CCC(=O)NCC(C(=O)O)C(=O)O +AssemblyReady O=CCC(CC(=O)O)CC(=O)O +DISCONNECTED C.CCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(N)(O)CC(=O)O +AssemblyReady COCCOC(C(=O)O)=C(C(=O)O)N1CCN(C)CC1 +AssemblyReady CC(C)(O)CC(C(=O)O)C(C=O)C(=O)O +AssemblyReady O=C(O)C(CCNCCCCCCCCCO)C(=O)O +AssemblyReady CCCC(C(N)=O)C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CC(=O)NC(C(=O)O)C(OCCOCCN)=C(NCCC=O)C(=O)O +AssemblyReady CCCC(CCCCCCNCCC(=O)O)CCC(=O)O +AssemblyReady CC(C)C(CC=O)(CC(=O)O)OCC(=O)O +AssemblyReady COC(C)C(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(C(=O)O)N(CCOCCOCCO)C(=O)COC(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(C)(O)C(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(=CO)CC(C)C(C(C)C(=O)O)C(N)(CO)C(=O)O +AssemblyReady CCC(CCC(=O)O)OC(CCCO)CC(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCCC(CNC(O)CCC(=O)O)OCCCC(=O)O +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)OCCC(C)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(C)C(C)C(=O)O +AssemblyReady CC(CC(=O)O)C(=O)C(=O)O +AssemblyReady NCCC(C(=O)O)C(=O)O +AssemblyReady CCOCCNC(CCOCC)C(OCC(=O)O)C(O)C(=O)O +AssemblyReady CC#Cc1cnc(COCC(NC(=O)COC)C(=O)O)c(C(=O)O)c1 +AssemblyReady CCCn1nnc(CC(=O)O)c1CC(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady NCCOCCC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)C(=O)CCCC1(C(=O)O)CNC1 +AssemblyReady CC(=O)C(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(O)CN1CCCCN(CC(=O)O)CC1 +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCN(C(=O)O)C1CC(C(N)NC(=O)O)CCCO1 +DISCONNECTED CC.CCO.O=CO.O=CO +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OC)OC(C)(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCCC(=O)NCCC(C(=O)O)C(CC)C(=O)O +DISCONNECTED CNC(CC(=O)O)C(=O)O.O +AssemblyReady CCOCCC(CN)OCCOC(C(=O)O)=C(CCO)C(=O)O +AssemblyReady NCCc1ccc(C(=O)O)cc1CCCC(=O)O +AssemblyReady CC(CCCC(=O)O)CCC(=O)NCCCC(=O)O +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(CO)CC(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O +AssemblyReady CC(NC(CCC=O)CCCCCC(O)C(=O)O)C(=O)O +AssemblyReady NCN(C(=O)C=O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NNCC(=O)NC(=O)O +AssemblyReady CCOC(C(=O)C(=O)O)C(C)NC(=O)CC(=O)O +AssemblyReady CC(CC(=O)O)OCCCCC(O)CCC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CC=C(C=C(NC(C)C)C(=O)O)CC(=O)O +AssemblyReady O=C(O)NCCCCCCNC(=O)O +AssemblyReady CCCCCCCCCC(CC(=O)O)C(N)OCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCC(=O)O)NCC(=O)O +AssemblyReady NC(C(=O)O)C(CCC(=O)O)CCN1CCCCCCC1 +AssemblyReady CCCCCCCC(C=C(CC(=O)O)C(=O)O)CN +AssemblyReady NC(=CC#CC(=O)O)C(=O)O +AssemblyReady CSCCc1cn(C(C(=O)O)C(=O)O)cn1 +AssemblyReady CCCCC(=O)CCCC(=CC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady COC=C(CC(C)CC(=O)O)C(=O)O +AssemblyReady CC(CO)(CC(=O)O)C(=O)O +AssemblyReady CCOC(CN(C)C(=O)O)NC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn4_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn4_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..0cf7736483e62ca9fd6dabd20c49f6696c54d778 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn4_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED CC(=O)O.N=COCC(=O)O +AssemblyReady CCNCCC(CC(=O)O)C(=O)O +DISCONNECTED CCC(=O)O.O=CC(=O)O +AssemblyReady COCC(=O)NC(CCCCC(COC)C(=O)O)C(=O)O +AssemblyReady CCC(O)(CCC(=O)O)C(C)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)C(=O)O +AssemblyReady CCNCCN(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(CCC(C(=O)O)C(C)N)C(=O)O +AssemblyReady O=C(O)CCCCCCCCNNNC(=O)CCNC(=O)O +AssemblyReady CC(CCO)(CC(=O)O)C(N)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +AssemblyReady NC(=CC(O)C(=O)O)C(=CCC(=O)O)n1ccccc1=O +AssemblyReady CCOC(CO)NC(C(=O)O)C(C)CCCCCCC(=O)O +INVALID +AssemblyReady CCOC(COONC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)C(=O)O +INVALID +AssemblyReady C=C(C)C(C(=O)O)=C(C)C(C)OC(=O)O +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +AssemblyReady CC(C(=O)O)N(C)C(=O)O +AssemblyReady O=C(O)CCC(O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(N)C(C(=O)O)C(=O)O +AssemblyReady CNC(CCCCCC(=O)O)CC(=O)O +DISCONNECTED C.NC(CC(=O)O)C(=O)O +AssemblyReady C=C(C)N(CC)C(C(=O)O)C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady C#CC(C)C(CCCC)(C(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(N=C(N)CCOCC(=O)O)C(=O)O +AssemblyReady CCC(C#CC(CC)(CC)C(=O)O)C(=O)O +AssemblyReady C=C(C(=O)O)C(CC)(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CC(=O)NCCOC(CCC(CC(C)O)OCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCCC(NCN1CCCCC1)C(=O)O +AssemblyReady CC(CNC(=O)O)C1COCCN[N+]1([O-])CC(N)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(N)CCC(=O)O +AssemblyReady CCC(CC)C(C)(C(=O)O)C(=O)O +AssemblyReady CCCC(CN)C(C)C(C(=O)O)C(C)CC(=O)O +DISCONNECTED CC(=O)O.CCNCCNC(=O)C(=O)O +DISCONNECTED C.CCCC(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +DISCONNECTED N=O.O=C(O)C=CC(=O)O +AssemblyReady CCCCN(CCCCC(=O)O)CCC(=O)O +AssemblyReady CCC(CCC(C)(C(N)=O)C(=O)O)C(=O)O +INVALID +AssemblyReady O=CCCC(CCC(=O)O)CCC(=O)O +AssemblyReady CCCC(C(CCCN)CC(=O)O)C(CO)C(=O)O +DISCONNECTED CC.O=C(O)COC(=O)O +INVALID +INVALID +AssemblyReady COCCCC(C)(OCCC(C)C(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +AssemblyReady O=C(O)C(=O)NCC(CC1CCC1)C(=O)O +AssemblyReady CCC(CC)C(C(=O)O)C(C)CC(N)C(=O)O +INVALID +AssemblyReady CC(O)CC(C(=O)O)C(=O)O +AssemblyReady C=CCC(C(=O)O)C(C)(OCCO)C(=O)O +AssemblyReady CC(CCCC(C)C(=O)O)CC(=O)O +AssemblyReady C=CC(=CC(=O)O)C(S)C(=O)O +AssemblyReady CCOCCOCCCCCC(CCCC(=O)O)CC(CN)C(=O)O +AssemblyReady CC(=CC(=O)O)OCCOCCCCNCCCC(=O)O +AssemblyReady NCC(CCCCC(CCC=NN)C(=O)O)C(=O)O +AssemblyReady CNC(C)C(CC(C)(O)C(=O)O)C(=O)O +AssemblyReady CCCNN(C(=O)O)C(=O)CC(O)C(=O)O +DISCONNECTED C.C.CC.O=CO.O=CO +AssemblyReady CCOC(CCC(=O)O)C(CC)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(C)=CCCCN(CCCC(=O)O)CC(=O)O +DISCONNECTED CN(COC(=O)O)C(=O)O.O +AssemblyReady CC(CN)N(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(O)C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)C(O)CC(CC(=O)O)C(=O)O +AssemblyReady CC(COc1ccc(OC(=O)O)cc1)C(=O)O +AssemblyReady CC(CC(=O)O)C(CCCC(=O)N(C)C)CCC(=O)O +AssemblyReady CCOCC(=O)OC(C(=O)O)C(OC)OC(COCCOC)C(=O)O +AssemblyReady COCCCC(CC(=O)O)C(=O)C(=O)O +AssemblyReady CCOCC(CC(=O)O)OCCOCCN(CC)CCNCC(=O)O +AssemblyReady CCCNC(CC(=O)O)C(CC)NCCC(=O)O +DISCONNECTED C.NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)COCNC(=O)O +AssemblyReady NC(C(=O)O)C(COCCOCCO)CC(=O)O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(=CCC(=O)O)CCOCC(=O)NCC(=O)O +AssemblyReady C#CC(OCCOC(COCCC)C(=O)O)OC(N)C(=O)O +AssemblyReady CCNCCCC(CCN)(C(=O)O)C(=O)O +DISCONNECTED CN.CN(C(=O)O)C(=O)O +AssemblyReady COC(C)C(C(=O)O)=C(O)C(C=O)CC(=O)O +AssemblyReady CC(C)C(O)C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(CC1(C(=O)O)CCNC1(C)O)NCC(=O)O +AssemblyReady CCCC(CC(=O)O)(OC(CN)CO)C(=O)O +DISCONNECTED C.CCO.O=CO.O=CO +AssemblyReady CCC(O)CCC(C)C(CNC(CC=O)C(=O)O)C(=O)O +AssemblyReady CCNC(=NC(=O)O)C(CC)C(=O)O +AssemblyReady CC(CNC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn4_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn4_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..378d0d086a635e5df81e4c5e26959577e60e9291 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn4_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCC(O)C(OCC(OCCN)C(C)C)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C(=O)O)N(CC)CCO +DISCONNECTED C.C=CNC(=O)O.O=CO +INVALID +AssemblyReady CCOCCOC(OCC(=O)NCOC(=O)O)C(=O)O +AssemblyReady CC(N)=C(C(=O)NCCCC(=O)O)N1CCC(C(=O)O)CC1 +AssemblyReady COC(C)(CC(=O)C(=O)O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCNC(=O)O.O=CO +AssemblyReady CCCCN(CC)C(C(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)O +AssemblyReady CN(N)CCCCN(C(=O)O)C(=O)O +AssemblyReady CCC(C=CCC(=O)O)C(COCCO)OCCOCCC(=O)O +AssemblyReady CCCCCCCN(C(C)=O)C(C)(C(=O)O)C(=O)O +AssemblyReady CCCC(CCC(CO)C(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CC=C(C(=O)O)C(CC(C)OCCOC)OC(C)COCCC(=O)O +AssemblyReady CCCNC(=O)CC(OCC(=O)O)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)CCC(=O)NCC(=O)O +AssemblyReady CC(C)OCCOC(C(=O)O)C(=O)O +AssemblyReady CCOCCOCCC(C(=O)O)(C(=O)O)C(N)CC +AssemblyReady CNCCOCCC(CCOCCOCCC(=O)O)(C(C)=O)C(=O)O +AssemblyReady CCC1CC(CC(=O)O)N1C(=O)O +AssemblyReady C=C(CN)CC(C)NC(=CC(=O)O)C(O)=C(C)OCC(=O)O +AssemblyReady CCN(CCOOCC(=O)C(=O)O)CC(=O)O +AssemblyReady CCN(C)C(CCC1(CO)OCC1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCN(CC=O)CCCC(=O)O)c1ccc(N)c(C(=O)O)c1 +AssemblyReady CCC(C(=O)O)C(C)C=CC(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCC(COC(COCCCC(=O)O)C(=O)CC(=O)O)OC +AssemblyReady CCOCC(CCC(=O)O)OC(=O)O +AssemblyReady CCC(Nc1cc(O)c(O)c(CCC(C)NC(=O)C(=O)O)c1)C(=O)O +AssemblyReady CC(C)C(C)C(C(=O)O)C(=O)O +AssemblyReady COC(N)COC(C)(CCCC(=O)O)C(=O)O +AssemblyReady COCC(=O)OCCCC(C(=O)O)C(=O)O +AssemblyReady CCCN(CC(=O)O)C(=O)C(=O)O +AssemblyReady CC(C=O)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CC(=O)C(=O)O)OO +AssemblyReady CCOC(CO)Cc1ccc(C(=O)O)cc1C(=O)O +DISCONNECTED CC(=O)C(=O)O.CC(=O)O +DISCONNECTED CCC(C)C(=O)O.O=CO +AssemblyReady CCCCN1CCCCC(C(CCCCC(=O)O)C(=O)O)C1 +DISCONNECTED C.CC(NC(=O)O)C(=O)O +AssemblyReady CC(=CCCC(=O)O)NC(C)CC(=O)O +AssemblyReady COCCOC(C)(CC(=O)O)C(=O)O +AssemblyReady CCCNCC(COC)C(CC(=O)O)CC(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O +AssemblyReady CCCC(CC(CC(C)OCC)C(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(O)CC(OCCC(=O)O)C(=O)O +DISCONNECTED C.CC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(O)C(CC(=O)O)C(=O)O +AssemblyReady CCOCCNCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CCCN(CCNCCNCCONCOCCNC(=O)O)C(=O)O +AssemblyReady CCC1(CCN(NC(=O)O)C(=O)O)CCC1 +AssemblyReady CCOC(CN(C)C(=O)O)C(=O)O +AssemblyReady CC(CN)(NC(=O)O)C(=O)O +AssemblyReady CCOCCOC(CCC(=O)O)C(CC)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED O=C(O)CCCO.O=CO +AssemblyReady CC(OCCOCCOCC(O)C(=O)O)C(C)OCCC(=O)O +AssemblyReady CCC(CCCCC(=O)O)CCC(=O)O +AssemblyReady COC(=O)C(C(=O)O)=C(C=CN=O)C(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady CN(C)C(C(=O)O)N(C)CC(=O)O +AssemblyReady CCOC(CC(=O)O)CC(CCN(C)C)C(CC)C(=O)O +AssemblyReady O=C(O)COCCOCCN(CCOCC(=O)O)CCC1CCNC1 +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CN(CC(O)CC(=O)O)CC1(C)CCN(CCC2(C(=O)O)CC2)CC1 +AssemblyReady CCC(C)CC(CC)OC(CC(CN)OCC(=O)O)C(=O)O +AssemblyReady CC(C)N(CCO)C(O)(C(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(C)(C(=O)O)C(=O)O.O +AssemblyReady CCCCCCOCCC(CCOCCC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CNCCCCC(C(=O)O)C(C)CC(=O)O +DISCONNECTED C.CCOC(=O)O.NCC=O.O=CO +AssemblyReady CCCCCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(C)CCCC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +DISCONNECTED C.NC(CC(=O)O)C(=O)O +AssemblyReady CCCCC(OC(Cn1cccn1)C(=O)O)C(=O)O +AssemblyReady CCC(N)(CC(=O)C(=O)O)C(=O)O +AssemblyReady CCN(C)C(C(=O)O)C(=O)O +AssemblyReady COCC(=CC(N)C(=O)O)CCCCCC(=O)O +AssemblyReady CC(CCC(=O)O)CCC(=O)C(=O)O +AssemblyReady CCCCC(CCCCCNNOC(=O)O)C(=O)O +INVALID +AssemblyReady CCCCCC(=O)NCC(O)(C(=O)O)C(=O)O +INVALID +AssemblyReady NCC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CC(CO)C(=O)O +AssemblyReady CCN(CC)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(=O)NC(CC(=O)O)OC(=O)CCCCCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn4_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn4_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..5906c4929ade01e6afcf0c0b5c20393009698646 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_conn4_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady NCCCCCC1COCCOC1COCCOC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(=O)C(=O)O +AssemblyReady COC(CC(C)C(C)OC)=C(C(=O)O)C(=O)O +AssemblyReady CC(C)(C(=O)O)C(CC(N)=O)CC(=O)O +INVALID +AssemblyReady CCC(CC(C)OC)(NCCOCCC(=O)O)C(=O)O +AssemblyReady NCC(CCC(=O)O)C(=O)O +AssemblyReady CCOC1CC(C(C)C)CC(OC(=O)O)CCOC1CCOC(=O)O +AssemblyReady CC(CCCC(=O)O)C(C)C(=O)O +AssemblyReady CC(CCC(c1ccc(O)cc1)C1C2=CN1S(C(=O)O)=N2)CC(=O)O +AssemblyReady CC1C(C(=O)O)CC1C(=O)O +AssemblyReady CC(CCCOCCO)CC(C(=O)O)C(=O)O +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCCOC(CC(=O)O)C(O)CCC(=O)O +AssemblyReady O=C(O)CCCNC(=O)C(CO)CC(=O)O +AssemblyReady CNC(OCCOCCCC(=O)O)C(=O)O +AssemblyReady COC(C)(CC(=O)O)OCCC(C)C(C)C(=O)O +AssemblyReady CCN(NC(=O)O)C(=O)O +AssemblyReady NCCc1cc(N)cc(C(=O)O)c1CC(=O)O +AssemblyReady O=C1CC=C(C=NN(C(=O)O)C(=O)O)CCN1 +DISCONNECTED CC(=O)O.CCOCC(=O)O +AssemblyReady CCOC(=O)CC(C)(CCC(=O)O)CC(=O)O +AssemblyReady CCC(CC(=O)O)NC(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCNC(CCOC1CCC1)(CC(=O)O)C(=O)O +DISCONNECTED O=C(O)CCC(=O)OCCn1ccnn1.O=CO +AssemblyReady CCOC(COC(C(=O)O)C(C)OCCOC)C(=O)O +AssemblyReady CCC(=O)NCC(C(=O)O)C(=O)O +AssemblyReady O=CCC(CC(=O)O)CC(=O)O +AssemblyReady CC(CC(=O)O)(C(=O)O)n1ccnn1 +DISCONNECTED CC(=O)O.CCCC(=O)O +AssemblyReady O=C(O)CC1NNCC(C(=O)O)N1 +AssemblyReady CCCCCN(CCOCCO)C(=CC(=O)O)C(=O)O +AssemblyReady CC(C)(N)CC(C(=O)O)C(C=O)C(=O)O +AssemblyReady CCCN(CCC(C(=O)O)C(=O)O)CC(O)C(C)CN +AssemblyReady CCCCC(=O)NC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady NCc1cccc(CCCNCCOC(COCC(=O)O)C(=O)O)c1 +AssemblyReady CC(NCCC(=O)O)=C(N)C=CCCCCCCC(=O)O +AssemblyReady CC(C)C(C)(CC=O)OC(C(=O)O)C(=O)O +AssemblyReady CNC(C)C(C(=O)O)=C(C)C(=O)O +AssemblyReady NCC(CCO)N(CCCCC(CCC=O)C(=O)O)C(CN)C(=O)O +AssemblyReady CCCC(C(=O)O)C(C)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(N)(NC(C)(CCCC(CO)CO)C(=O)O)C(=O)O +AssemblyReady CCC(CCCCO)(CC(=O)O)C(C)(C)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady COCCOCCN(C=CC=CC(=O)O)CCC(=O)O +DISCONNECTED O.O=C(O)CCCC(=O)O +AssemblyReady CCCN(C)CC(CCC(=O)O)CC(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(C)C(=O)O +DISCONNECTED C.C=N.O=C(O)C(=O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCOCCC(C)(C)C(OC(CCOC)C(=O)O)C(O)C(=O)O +AssemblyReady CC#CCOCCCNC(=NC(CCC(=O)O)CNCC=O)C(=O)O +AssemblyReady CCCC(CCCC(C)CC(=O)O)C(=O)O +DISCONNECTED N.O=CC(C(=O)O)C(=O)O +AssemblyReady CCNCCC(CCCC(=O)O)C(=O)O +INVALID +AssemblyReady CCC(C)(CCCC(=O)C(=O)O)C(=O)O +AssemblyReady O=C=NC(CC(=O)O)CC(=O)O +AssemblyReady CCC(CC1(C(N)C(=O)O)CN(C)C1)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NC1COCCCC12CCN(C(=O)O)CC2 +DISCONNECTED C.C.CC.O.O=CO.O=CO +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady COC(CC(C)O)CC(C)(C(=O)O)C(=O)O +AssemblyReady CC(OCC(=O)O)C(=O)O +AssemblyReady CCCC(=O)NCCC(C(=O)O)C(CC)C(=O)O +AssemblyReady CC(C=O)(CC(=O)O)C(=O)O +AssemblyReady CCC(OCCOC(CC)C(COC)OCCC(=O)O)C(=O)O +AssemblyReady Cc1cc(CC(=O)O)c(CC(=O)O)c(C)c1CO +AssemblyReady CCC1N(C)S1(=O)(CC(=O)O)C(CCOC)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C1(CC(=O)O)COC1 +DISCONNECTED C.O=C(O)CCCC(=O)O +AssemblyReady CC(N)(CCCCCCCCC(=O)O)C(CO)CC(=O)O +AssemblyReady NCN(C(=O)C=O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)COCC(=O)CC(=O)O +AssemblyReady CCCCC(C(=O)O)C(CC)(CO)C(=O)C(=O)O +AssemblyReady CCCCCCCCC(C)C(CC(=O)O)C(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)n1cc(C(O)C(=O)O)cc1C(=O)O +AssemblyReady CCC(CC(=O)O)C(C)CCC(=O)O +AssemblyReady CCCC(C(=O)O)C(C)C(CCC(=O)O)NC(CC)CC +AssemblyReady CCCOC(C(=O)O)C(=O)O +AssemblyReady CCC(CCC(=O)O)CCC(=O)O +AssemblyReady CCCNC=C(CCCOCCNC(=O)O)NCC(=O)O +AssemblyReady CNCCNC(=CC(=O)O)CCCC(C)CC(=O)O +DISCONNECTED N.O=C(O)C#CC=CC(=O)O +AssemblyReady CCCCCC(CC=O)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(Cn1[nH]n1C(C)=O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady CNC=C(NC(N)=CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)C(CN)C(=O)O +AssemblyReady CNCCC(C)CC(C(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp0_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp0_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..02bc91f91552d9ac43ee0c8f89a37723bbd7bd2c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp0_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CCC(C(=O)O)C(C)(CC)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(COCO)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC1(C(=O)O)CCN(CC(=O)O)CC1 +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O +DISCONNECTED CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CCC(CCCCCN)(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady CCCCN(CC(=O)O)C(CCOC)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp0_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp0_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..2bf587801101ec8e1c972ac29b2585171efd2719 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp0_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady CCCN(CCCC(=O)O)CCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady CCCC(C(=O)O)(C(=O)O)C(C)CO +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)OC(CO)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady O=C(O)CCOCCN(CCOCCO)CC(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCN(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNCCNCCCC(C(=O)O)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1cnn(C(C)O)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN +AssemblyReady C=C(C)C(CC(=O)O)CC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp0_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp0_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..1d39488e20d8ef2f1a76e7993e92040bad707640 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp0_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CC1OCC(=O)NCCCCOCC1OCCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady CCC(NC(CC(=O)O)C(=O)O)C(N)=O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNNCCCCCOCCOC(COC(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CC(CCCCN)C(C)C(CCCCCN(C=O)CC(=O)O)C(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC(C)CC(NC(C=O)CCC(=O)O)C(=O)O +DISCONNECTED C.C.CC.CC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED COC(=CC(=O)O)OCCNCCC=O.NC(=O)O +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +DISCONNECTED COCCNC(=O)O.O=CO.c1ccccc1 +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED CCCCC(=O)O.O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCOC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCn1cc(C)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady CCN(CC)CC(C(=O)O)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CC(Cc1c[nH]nn1)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CCOCCOCCC1=C(CN(C(=O)O)C(C)C(=O)O)COCCN1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +AssemblyReady O=C(O)CCCCOCCOCCC(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady NC=C(CNCCCOCCOCCOCC(=O)O)NCCC(=O)O +AssemblyReady CN(C)C(CCC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCCOCCNC(COCCCC(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCNCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CCOCC(=O)O.O=CO +AssemblyReady O=C(O)NCCNC(=O)O +AssemblyReady CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O +AssemblyReady C=C(COCCOCCOCCOC(=CC(=O)O)COCC)C(=O)O +DISCONNECTED CC(=O)O.CCCC(=O)O.CCOCCN +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +AssemblyReady CC(CCOCC=O)C(CCCCC(=O)O)CCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady CCCC(N)=CCCC(CCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O +DISCONNECTED C.C.CC.O.O=CO.O=CO +AssemblyReady CCC(C(=O)O)C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CCCNC=O)CCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +DISCONNECTED CCOCCOCC(OCCOCCOCC(=O)O)C(=O)O.N +AssemblyReady O=C(O)CCCCCCCCC(=O)NCC(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(C)CCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED C.CCC(C)CC.O=C(O)CCOCCO.O=C(O)CO +AssemblyReady CNC(=O)N(CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCOCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(C)CC(CCC(=O)O)C(=O)O +AssemblyReady CCCc1cc(CCCCC(CNC(=O)O)C(=O)O)n[nH]1 +AssemblyReady CC=C(O)C=C(C(=O)O)C(C(=O)O)C(CO)=NCC +AssemblyReady NC(CC#CC(=O)O)C(=O)O +AssemblyReady O=C(O)CC[SH]1CC2C(=O)NC(C(=O)O)C21 +AssemblyReady CNC(C)(CCN1CC(CC(=O)O)C1)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CS)C(=O)C(=O)O +DISCONNECTED C.CN.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CN.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp2_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp2_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..02bc91f91552d9ac43ee0c8f89a37723bbd7bd2c --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp2_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CCC(C(=O)O)C(C)(CC)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(COCO)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC1(C(=O)O)CCN(CC(=O)O)CC1 +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O +DISCONNECTED CC(=O)O.CCOCCOC.CCOCCOCCNCC(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CCC(CCCCCN)(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=CO.O=CO +AssemblyReady CCCCCC(CC(=O)O)CC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady CCCCN(CC(=O)O)C(CCOC)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp2_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp2_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..37506903700a8a141fd2768ba778dc04fe404926 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp2_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady O=C(O)CCCCCCCCCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady CCCC(C(=O)O)(C(=O)O)C(C)CO +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)OC(CO)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCC(CCC(=O)O)CC(=O)O +AssemblyReady CCOCCCC(O)(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady O=C(O)CCOCCN(CCOCCO)CC(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCN(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNCCNCCCC(C(=O)O)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1nnn(C(C)C)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN +AssemblyReady C=C(C)C(CC(=O)O)CC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp2_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp2_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..b2b7e5c07dfb89e6da90678c86b074c53d28d74e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp2_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady CCC(NC(CC(=O)O)C(=O)O)C(N)=O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1 +DISCONNECTED C.C.CCCC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady COCCc1cc(NC(=O)O)ccc1C(=O)O +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED O=C(O)CCC(=O)O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCNC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady CCN(CC)CC(C(=O)O)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +DISCONNECTED CCCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +DISCONNECTED CC(=O)O.COCCC(=O)O.COCCO +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCCOCCNC(COCCCC(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCCCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CC.O=C(O)CO.O=CO +DISCONNECTED NCCNC(=O)O.O=CO +AssemblyReady CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O +AssemblyReady CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O +AssemblyReady CC(N)=C(OCCCCCC(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +DISCONNECTED CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O +DISCONNECTED C.C.CCO.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNC(=O)CC(CCCC(=O)O)CCCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +AssemblyReady NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(=O)NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(C)CCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCOCCOCCC(=O)O)COCC(=O)O +DISCONNECTED C=O.CN.O=C(O)CNC(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(N)CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O +AssemblyReady CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O +AssemblyReady NC(CC#CC(=O)O)C(=O)O +DISCONNECTED CCSC1CNC(=O)C1C.O=CO.O=CO +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)C(CS)C(=O)C(=O)O +DISCONNECTED C.C.N.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CNC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp4_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp4_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..213dd1113741f5968d2ec04bd0284a9eb750a992 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp4_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.COC=O.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCCCC(=O)O +DISCONNECTED C.CC(=O)O.O=CC(=O)O +AssemblyReady CC(N)C(CC(=O)O)OCCCCNC(=O)CCC(=O)O +AssemblyReady CCC(C(=O)O)C(C)(CC)CC(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)C(CC(=O)O)CC(=O)O +AssemblyReady CCCCCN(CCCCC(=O)O)C1(CNCC(=O)O)CC1 +DISCONNECTED NC(=O)CCC(=O)O.NCC(=O)O.O +AssemblyReady O=C(O)CCCCN1CCC1C(=O)O +AssemblyReady CCCCC1N(C=O)CCC(C)(C(=O)O)C1(N)CC(=O)O +AssemblyReady CCC(=O)N(CCC(CC)NC=O)CCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(COCO)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(NCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOC)(C(=O)O)C(=O)O +AssemblyReady CC(CCC1CCC1)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady O=CC(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC1(C(=O)O)CCN(CC(=O)O)CC1 +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCCCCCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady C#CC(CCCC)(CCCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(=O)CC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +INVALID +AssemblyReady CCOC(CN(CC)CCN1CCC(CC(=O)O)CC1)C(=O)O +AssemblyReady CCCC(OCC)C(CC(=O)O)(NCCOCCOCC)C(=O)O +INVALID +AssemblyReady NCC(=O)OC(CC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(CC)(C(=O)O)C(=O)O +AssemblyReady CCCCNC(=N)CC(C)(C(=O)O)C(C)C(=O)O +AssemblyReady CCOC(COCC(N)C(=O)O)C(=O)O +AssemblyReady CC(CC(C)C(=O)O)C(=O)O +DISCONNECTED CCC.O.O=CO.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)NCCOCC(=O)O +AssemblyReady CCC(CCCC=O)(C(=O)O)C(C)C(=O)O +INVALID +DISCONNECTED CC(=O)O.CCC=O.CCCCC(=O)O +AssemblyReady CCCCCCCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED C.COOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCCOCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +DISCONNECTED C.O=C(O)CCOCCCCOCC(=O)O +AssemblyReady CCC(CCCCCN)(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CC=O.O=C(O)CC(=O)O +AssemblyReady C=C(C)N(CC)C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(=O)C=C(CC(=O)O)C(=O)O +AssemblyReady CCOCC(OCc1ccc(OCCO)cc1OCC(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)N1CCOCCOCCC1C(=O)O +AssemblyReady O=CCCOCc1[nH]ncc1C(=CC(=O)O)C(=O)O +DISCONNECTED CC.CC(=O)O.CCCCOCC(=O)O +AssemblyReady O=CC(CCCC(=O)NCC(=O)O)C(=O)O +DISCONNECTED C.C.O=C(O)CNC(=O)O +AssemblyReady CC(C)C(OC(=O)CCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CC(=O)N(CCCN)C(CCCC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=CO.O=CO +DISCONNECTED CC(=O)O.CCCCCCCC(=O)C(=O)O +AssemblyReady O=CC=CN=CN(CCOC(=O)O)CC(=O)O +AssemblyReady CCOCCCCCCCCC(CC(=O)O)CC(=O)O +AssemblyReady CCOC(C)OCCC(CCCCCOCC(CC)C(=O)O)C(=O)O +DISCONNECTED CCCCNCCC(=O)O.O=CC(=O)O +AssemblyReady CCCCc1cccc(OCCNC(C)=C(C(=O)O)C(=O)C(=O)O)c1 +AssemblyReady CCC(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED NOCNC(=O)O.O=CO +AssemblyReady CCCNC(=O)C(C(=O)O)C(C(=O)O)=C(O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(CCCCOCC(=O)O)COC(COC)C(=O)O +AssemblyReady CCC(C(=O)O)(C(=O)O)c1cccnc1C +DISCONNECTED CC.CC(=O)O.N.O=CO +AssemblyReady CCN(C(O)=C(C(=O)O)C(C)C)C(C)C(=O)O +AssemblyReady COCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNC(O)(CCCCCCCC(=O)O)C(=O)O +AssemblyReady CCCCN(CC(=O)O)C(CCOC)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CC#CCCC(C)C(C(=O)O)C(CCCC=O)CC(=O)O +AssemblyReady CC(CCCCC(=O)O)C(N)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp4_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp4_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..36a7f291e5f2a86899b16518c0a67d6f7e412e53 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp4_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COC(COCCC1CCCC(C(=O)O)CCC1)CC(=O)O +AssemblyReady O=C(O)CCCCCCCCCCC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOC(=O)O.CCOCC.O.O=CO.OCCOO +AssemblyReady NCCCCCCN(CC(=O)O)CC1CCC(C(=O)O)CC1 +DISCONNECTED C.CCO.O=C(O)C(=O)O.O=CO +AssemblyReady COCC(C(=O)O)C(=O)O +DISCONNECTED C.CNC.O=CO.O=CO +AssemblyReady CCCC(C(=O)O)(C(=O)O)C(C)CO +AssemblyReady NC(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +DISCONNECTED CCOCCOCCOCCC=O.NCCCCC(=O)O.O=CO +AssemblyReady CCCCCCCCC(CNC)=C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)OC(CO)C(=O)O +AssemblyReady CC(C(=O)O)C(=O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CCOCCOCC(C)(CC(=O)O)OCC(OCCOCC)C(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)OC(C)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCC(CCC(=O)O)CC(=O)O +AssemblyReady CC(=O)OCCCC(C(=O)O)C(=O)O +AssemblyReady COCCOOCCOCC(N)=C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(COCC(=O)O)OCCOCCOCCNCC=O +DISCONNECTED CC.CO.NCNC(=O)O.O=CO +AssemblyReady CCCOCCOC(C(=O)O)C(OCC(N)=O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.O=CCNCCOCCO.O=CO +AssemblyReady CCOC(CCCNC(C)=O)(CCC(=O)O)OCC(=O)O +AssemblyReady O=C(O)COC(CCCCNC(=O)CCCNCCCCO)C(=O)O +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCN(CCOCCOC)CC(OCC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(CCOC(=O)O)C(=O)O +AssemblyReady CC=C(c1cccnn1)C(OCCOCCOCCC(=O)O)C(=O)O +AssemblyReady CCCC(C)C(C(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(=O)NC(=O)CC(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(=O)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady O=C(O)CCOCCN(CCOCCO)CC(=O)O +DISCONNECTED CC(=O)O.O.O=C(O)CO +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady CCCOC(CCCCC(=O)O)CCNCCOCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCN(C)C(CCCCC(=O)O)C(=O)O +AssemblyReady CCOCCC(O)(CC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CN2CC12)C(=O)O +AssemblyReady O=C(O)CCOCC(=O)O +AssemblyReady CCCNCCCC(CCCCC(=O)O)C(=O)O +DISCONNECTED C.CCC(C(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCC(=O)O)C(=O)O +AssemblyReady C=C(O)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCNCCNCCCC(C(=O)O)C(=O)O +AssemblyReady C=C(COCCNC(=O)CNC(=O)O)N(CCOCCOC)C(=O)O +AssemblyReady CCC(O)C(CC(=O)O)(C(=O)O)C(C)NC +AssemblyReady CC(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.CCN.NC(=O)O.O=CO +AssemblyReady CCC(CCC(=O)O)C(CCOCCO)C(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CCC(=O)O.O=CO +AssemblyReady CC(=CC=CCC(CCC(=O)O)C(=O)O)NCCOCCCO +AssemblyReady CC(C)C(CCCCC(=O)O)CC(=O)O +AssemblyReady NC=NC=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC=C(C(=O)O)C(N)C(=O)OCC(=O)O +INVALID +AssemblyReady O=C(O)CCCNCNCC(=O)O +DISCONNECTED CC(C)C(=O)O.CCOC.CCOCC(OCC)C(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(C)=CC(O)C(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCCC(CCOCCOC(CNCCO)COCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)CCOCCC(O)C(=O)O +AssemblyReady CCC(CCC=O)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady CCCOOC(CCOCC(=O)O)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady CC(OCCN)C(C)(OCC(=O)O)C(=O)O +DISCONNECTED C.CC(N)=O.COC.O=CO.O=CO +AssemblyReady CCOC(=O)CCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady Cc1nnn(C(C)C)c1C(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCOC(O)C(=O)O +AssemblyReady CCCNC(C(=O)O)C(=O)O +AssemblyReady CCn1nc(C(=O)O)c(CC(=O)O)c1CCCN +AssemblyReady C=C(C)C(CC(=O)O)CC(=O)C(=O)O +AssemblyReady COC(COC(CO)CCC(=O)O)C(OC)C(=O)O +INVALID +AssemblyReady O=C(O)C(CCCCOCC1COC1)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(CCNC(=O)CO)C(CCCCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp4_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp4_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..b2b7e5c07dfb89e6da90678c86b074c53d28d74e --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_fp4_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CC1CNC(=O)COC(C)C(OCCCC(C(=O)O)C(=O)O)COC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCNN=CC=C(C(=O)O)C(=O)O +AssemblyReady CCC(NC(CC(=O)O)C(=O)O)C(N)=O +INVALID +AssemblyReady CCOCCOCC(OCCOC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady CCOCCNN(OC(C)C(COC(=O)O)OCCOCC)C(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CC(CCCCN)CCC(=O)N(CCCCCCC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CC1CCN(C(=O)O)N(CCC(=O)O)C(=O)C1 +DISCONNECTED C.C.CCCC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CCC(=O)OC(CC(=O)O)C(C)CC(=O)O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CC(C)(CC(=O)O)NCCCC(N)C(O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady COCCc1cc(NC(=O)O)ccc1C(=O)O +AssemblyReady CC(=COCCCC(=O)O)CCCCC(=O)O +DISCONNECTED O=C(O)CCC(=O)O.O=CO +AssemblyReady NCCCC(=O)C(CCNCC(=O)O)C(=O)O +AssemblyReady CC(CCN)N(CCCNC(=O)O)C(=O)O +INVALID +AssemblyReady COCCOC(C)C(C)NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(C(=O)O)C(C)c1cn(CCC(=O)O)nn1 +AssemblyReady CCCOCCOCCOC(COCC(=O)O)C(=O)O +AssemblyReady CCN(CC)CC(C(=O)O)C(=O)O +AssemblyReady CC(=O)C(CC(=O)O)CC(=O)O +DISCONNECTED CCCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCCCN(CCOCC(=O)O)CCC(=O)O +AssemblyReady CC(NNCC(=O)O)OCCOC(=O)O +AssemblyReady O=C(O)CCCCCC=CC(CCO)C(O)CC(=O)O +AssemblyReady CC(CCC(O)O)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NC1CCOCCOCC(O)=C2CC(C(=O)O)OCN2CC1 +AssemblyReady O=C(O)CCC(CCC12CCCCCCC1CC2)C(=O)O +DISCONNECTED CC(=O)O.COCCC(=O)O.COCCO +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCOCCOC(c1cc(NCCC(=O)O)ccc1N)C(O)C(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCCCOCCNC(COCCCC(=O)O)C(=O)O +AssemblyReady CCC(CCCCCCCCC(=O)O)CC(=O)O +DISCONNECTED C.NCC(C(=O)O)C(=O)O +AssemblyReady COC(=O)CCCN(CCOCCC(=O)O)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.C.C.O=C(O)CCCC(=O)O +DISCONNECTED C.CC.O=C(O)CO.O=CO +DISCONNECTED NCCNC(=O)O.O=CO +AssemblyReady CCCCOC(OC(C)C(=O)O)C(OCCC)C(OC)C(=O)O +AssemblyReady CCOC(C)C(COC(C)C(=O)O)OCCOCCOCCC(=O)O +AssemblyReady CC(N)=C(OCCCCCC(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(OC(CCC(=O)O)C(=O)O)C(N)=O +DISCONNECTED CCC.CCCCCC(=O)O.O=CCOCCCOC(=O)O +AssemblyReady CNCCCC(NCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(N)=CCCC(CCC(=O)O)OCC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(CC)C(CC)C(=O)O)C(N)CC(=O)O +DISCONNECTED C.C.CCO.O=CO.O=CO +AssemblyReady CCC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady NCC(=O)CCNCCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CNC(=O)CC(CCCC(=O)O)CCCC(=O)O +AssemblyReady O=C(O)CCC(O)CC(=O)O +AssemblyReady NCCOCCOC(COCCOCCOCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(=O)NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)C(C(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(C)CCC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(CCCOCCOCCC(=O)O)COCC(=O)O +DISCONNECTED C=O.CN.O=C(O)CNC(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CCC(CCCC(=O)O)NC(=O)CC(=O)C(=O)O +AssemblyReady O=CCC(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(CCC(=O)O)C(=O)NC +AssemblyReady CNCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(CCCCCNC)C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CC(N)CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)NCC(CCCCc1cc2n(n1)CCC2)C(=O)O +AssemblyReady CCN=C(CO)C(C(=O)O)C(=CC(C)=CO)C(=O)O +AssemblyReady NC(CC#CC(=O)O)C(=O)O +DISCONNECTED CCSC1CNC(=O)C1C.O=CO.O=CO +AssemblyReady CNC(C)(CCNCC(C)CC(=O)O)C(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(=CC(=O)O)C(CS)C(=O)C(=O)O +DISCONNECTED C.C.N.O=C(O)CCC(=O)O +DISCONNECTED C.CC(O)C(C)CNC(=O)O.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa0_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa0_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..ee02df4a662c62ca71b361538e2fc7cfe0abcf40 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa0_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.CC.CO.O=CO.O=CO +DISCONNECTED C.CC(=O)O.CC(=O)O.CCCC +DISCONNECTED C.C.O=CC(=O)O.O=CO +AssemblyReady CC(C(=O)O)C1CCCc2nn(C(C)CC(=O)O)cc2C1 +AssemblyReady CCC(CC)(CC(=O)O)C(C)C(=O)O +AssemblyReady C=CC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOC(CC(=O)O)C1COCCO1 +AssemblyReady CCC1CCN(CCNCC(=O)O)CCOC(C(=O)O)=C1O +AssemblyReady CC(C)CNC(C#CC(=O)O)C(=O)O +AssemblyReady CCC(NCCOCC(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1NCCN1CCCCCC1=O +AssemblyReady O=CCCCN1CCN(C(=O)CCC(C(=O)O)C(=O)O)CC1 +INVALID +AssemblyReady CCOCC(CC)(CC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(N)(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(CCCC(=O)NOC(=O)O)C(=O)O +DISCONNECTED C.O=C(O)C(=O)O.O=CO +DISCONNECTED CCCCC(=O)O.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +DISCONNECTED C.CC(CC(=O)O)C(=O)O +AssemblyReady COCCOC(N)C(C(=O)O)C(=O)O +AssemblyReady CCCCCC(CC)C(C(=O)O)C(=O)O +DISCONNECTED C.C=CC(=O)O.CC(=O)O +AssemblyReady CC(=O)NC(C(=O)O)C(CC=O)C(=O)O +DISCONNECTED CC(=O)O.O=C(O)CCF +AssemblyReady CC(CCC(C)C(C)C(=O)O)CC(=O)O +AssemblyReady CC(CO)(C(=O)O)C(=O)O +AssemblyReady CCNC(=O)C=C(CC(C)C(=O)O)C(=O)O +AssemblyReady CCC(C#CCC(=O)O)(CCOC)C(=O)O +AssemblyReady CC(=CC(=O)O)C=C(C=O)OC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady NCC(OC(=O)CCCCN1CCC(CC(=O)O)CC1)C(=O)O +AssemblyReady COCCOCCCCCOCCOC(NC(C)C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC1OCC1OCCOCCCNC(=O)O +AssemblyReady CC(=O)OCC(N)(CC(=O)O)C(=O)O +AssemblyReady CCCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)=C(CCNC(=O)O)N(CC)N=N +AssemblyReady CCCC(N)(C(=O)O)C(O)(CO)C(=O)O +AssemblyReady CC(=CC(C)C(=O)O)C(=O)O +DISCONNECTED C.CC.O=C(O)O.O=CO +DISCONNECTED N.NC(=CC(=O)O)C(=O)O +AssemblyReady CCC(C)OCC(OCC(=O)O)C(C)C(=O)O +AssemblyReady CCCCCC(C)(C(=O)O)C(CC)C(=O)O +INVALID +AssemblyReady CCCC(C=O)SC(CC(=O)O)C(=O)O +AssemblyReady CCOCCOC(C(=O)O)C(O)CC(CC)C(=O)O +DISCONNECTED C.CO.O=C(O)O.O=CO +INVALID +INVALID +AssemblyReady CCCC(C)(O)OCC(CCC(=O)O)CC(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +AssemblyReady CCOCCC(OCCCC(=O)O)C(=O)O +AssemblyReady CCC(CN)CC(C)(C(=O)O)C(C)CC(=O)O +INVALID +DISCONNECTED C.C.C=O.O=C(O)CC(=O)O +AssemblyReady C=CC(OCC)C(OCCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(C)(CC)C(=O)O +AssemblyReady CC(=O)N=C(CC(=O)O)C(=O)O +AssemblyReady CC(OCC(OCCOCCOC1=C(N)C=C1)C(O)C(=O)O)C(=O)O +AssemblyReady CCOCCOC(C)C(CC(O)CCCC(=O)O)C(=O)O +AssemblyReady O=CCOOCc1[nH]ncc1C(=CC(=O)O)C(=O)O +AssemblyReady CC(CCCCOCC(=O)O)CC(=O)O +AssemblyReady NC(=O)C(C=O)N(CCC(=O)O)CC(=O)O +DISCONNECTED C.CC(=O)O.CNC(=O)O +AssemblyReady O=CCC(C(=O)O)C(CO)CCC(=O)O +DISCONNECTED CC(=O)O.CC(C)=CC(=O)O +AssemblyReady CC(CCC(=O)O)C(C=O)CN(C)C(C)C(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCCN(CC)C(C(=O)O)C(=O)O +DISCONNECTED CCCNC(=O)O.CN.O=CO +DISCONNECTED CC(=O)O.CCOc1ccc(C(=O)O)cc1 +AssemblyReady C=C(C=CC(=O)O)C(NCO)=C(C=O)C(=O)O +AssemblyReady CCC(C(=O)O)C1C(OCC(=O)O)CCN2CCCC12 +AssemblyReady CCCNCCC(C)OCCCCCOC(CC(=O)O)C(C)C(=O)O +AssemblyReady CCC(CNCC(=O)C(=O)O)CC(=O)O +AssemblyReady CC=C(N)C(=C(C)OCC(CC)OC)n1cc(C(=O)O)c(C(=O)O)n1 +AssemblyReady CCN(C)C(CC(=O)O)(NC(=O)CNC)C(=O)O +DISCONNECTED C=C(C)N.CC(=O)O.O=CO +DISCONNECTED COCNC(=O)O.O=CO +AssemblyReady CCC(CCCC(=O)O)N(CC(=O)O)C(=O)CN +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CCCCCOCC(=O)O)c1ccccc1 +AssemblyReady C#CCC(C1COCC(C(=O)O)O1)C(OC(C)CC)C(=O)O +AssemblyReady CCC(C(C)NC)C(CC)(C(=O)O)C(=O)O +DISCONNECTED C.CC.N.O=CO.O=CO +AssemblyReady C=C(C(=O)O)N(CC)C(N)=C(C(=O)O)C(C)N +AssemblyReady CC(CC(=O)O)(OCCO)C(=O)O +AssemblyReady CCCC(CCCOCC)C(COCC(=O)O)CC(=O)O +AssemblyReady CCCCN(CC(=O)O)C(COOC)C(=O)O +DISCONNECTED CCCC.O=CO.O=CO +AssemblyReady CC#CC(C(=O)O)(C(C)CC(=O)O)C(CC=O)CC1C#C1 +AssemblyReady CCC(N)(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa0_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa0_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..98579e6c272d979657aa641a92abffcb043430e4 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa0_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady COCCOCCOCC(OCCOCCC(=O)O)C(=O)O +AssemblyReady O=C(O)C(O)C(CCCCCCO)C(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +AssemblyReady CCOC(OCCO)OCCC(O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCC1C2C(C(=O)O)CCCN(CCO)C12 +AssemblyReady O=C(O)C(=O)CCC(CO)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCNCCCC(O)(C(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)NCC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +AssemblyReady CCOCC(OC(C)OCCOCCOCCCC(=O)O)C(=O)O +AssemblyReady CCOCCOCC(CCCO)C(C(=O)O)C(=O)O +AssemblyReady CCC(C(O)CC(=O)O)C(CO)C(=O)O +AssemblyReady CC(C(=O)O)C(O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady COC(C)(C(=O)O)C(=O)O +AssemblyReady CC=C(CCC(CC(=O)O)OCCCCCNCCOCC)C(=O)O +AssemblyReady CCCCCC(OC(C=O)C(=O)O)C(=O)O +DISCONNECTED CC.CN.O=CO.O=CO +AssemblyReady CC(C)(CCCC(=O)O)C(=O)O +AssemblyReady COC(C)C(OC)C(C(=O)O)C(=O)O +AssemblyReady CC(N)OCC(CCOCCOO)(C(=O)O)C(=O)O +AssemblyReady CCCCC1(c2cc(C(=O)O)ccc2COCCC(=O)O)CNC1=O +DISCONNECTED CCNCNC.O.O=CO.O=CO +AssemblyReady CCC(=NCCOCCOC)N(C=CC(=O)O)C(C)C(=O)O +DISCONNECTED CC(=O)O.CCN.CCOOCC=O.O=CO +AssemblyReady CCCCCCC(COCC(=O)O)(OCC)OCC(=O)O +AssemblyReady O=C(O)CCCCCCC(CC(=O)NCCC(=O)O)C1CCCNC1 +AssemblyReady CCCC=C(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady CCC(COCCOC)OCC(C)(OCCC(=O)O)C(=O)O +AssemblyReady CCOCC(CCOC(=O)O)C(=O)O +AssemblyReady CCCOCCOC(C(=O)O)=C(OCC(=O)O)c1cccc(CC)c1 +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady NC(=O)COCC(OCC(=O)O)C(O)C(=O)O +AssemblyReady CCC(C(=O)NC(C)=O)C(C(=O)O)C(=O)O +DISCONNECTED CNC(C=O)CCC(=O)O.O=CO +AssemblyReady CC(C)C(C(=O)O)C(C)C(=O)O +AssemblyReady O=C(O)CCC(CO)CC(=O)C(=O)O +AssemblyReady COCC(C(=O)O)C(CCN)OCCOCC(=O)O +AssemblyReady O=C(O)C(O)C(O)C(=O)O +DISCONNECTED C.C.C.C.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)N1CCN(CCCCCCC(=O)O)CC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CN=C(C)NC(CCC(=O)O)CC(=O)O +AssemblyReady COOCCC(C(=O)O)C(C)C(=O)O +AssemblyReady CCCC(CC(=O)O)N(CC1CCNC1)C(=O)O +AssemblyReady NC(=CC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCC(CCCNCCO)C(=O)O +DISCONNECTED C.CC.O=C(O)CC(=O)O +AssemblyReady CC(CC(=O)O)C(C)OCCC(=O)O +AssemblyReady CCC(OCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(OCC(=O)O)C(=O)O +AssemblyReady CC(O)C(CC(=O)O)C(=O)O +AssemblyReady CCCCCN(CCN)CCOC(C(=O)O)C(=O)O +AssemblyReady CCC(C)NCCOCCOC(C(=O)O)C(C)OCCOCC(=O)O +AssemblyReady CCC(O)C(CC(=O)O)(C(=O)O)C(C)(C)C +AssemblyReady CC(C(=O)O)C1C(O)C1NC(=O)O +DISCONNECTED CCCN.NC(=O)O.O=CO +AssemblyReady CCOCOC1CC(C(=O)O)CCCC1C(=O)O +AssemblyReady CC(N)C(CC(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CCC.O=CO +AssemblyReady CCCOCCOCCOCCCOC(CC(=O)O)CC(=O)O +AssemblyReady CCCC(CC(C)CCC(=O)O)C(=O)O +AssemblyReady CC(CCN)(CC(=O)O)OCOCC(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)OC(N)C(=O)O +INVALID +AssemblyReady CNCN(CC(=O)O)C(C)C(=O)O +AssemblyReady CCCCOCCN(CCNC(=O)O)CCOCC(=O)O +AssemblyReady CCCC(CCOCC(=O)O)C(COCC)NC(=O)COCC(=O)O +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)COCN1CCC(C(=O)O)CCOCCN2CCC(CC2)C1 +AssemblyReady CCC(CCCCC(=O)O)C(CC)CNCCC(=O)C(=O)O +DISCONNECTED C.COC.COCCC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CNC(=O)O.O.O=CO +AssemblyReady O=C(O)COCC=NC(=O)CCCC(CO)C(O)C(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED O=CC(=O)O.O=CNCCCOC(=O)O +AssemblyReady CCOC(CNCC(=O)O)C(C=O)C(=O)O +DISCONNECTED C.CNC(=O)CON.O=CO.O=CO +AssemblyReady O=C1COCC(C(C(=O)O)C(=O)O)OCCN1 +AssemblyReady CCC1OC1CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady CC1=CC(CCC(=O)O)(C(C)OC(C)C(=O)O)N=C1 +AssemblyReady COC(C(=O)O)C(C=O)CC(=O)O +DISCONNECTED C.CCC.O=C(O)CC(=O)O +AssemblyReady CCN(C)CC(CCN)=C(CCC(=O)O)C(=O)O +AssemblyReady C=C(C)CC(CC(=O)C(=O)O)C(=O)O +AssemblyReady COC(C(=O)O)C1(COCCCC(=O)O)OCCO1 +INVALID +AssemblyReady CCC(O)NC(C)CC(=O)C(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(C)C(=O)O +AssemblyReady CCC(=O)N(CC)CCCC(CO)(CC(=O)O)CC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa0_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa0_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..a16f01317201d87b832f3b965c334bf749729201 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa0_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady CCC1OCCOCCOCCOC1C(=O)NCC(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCC(C)(C)CCCC(C)=C(C(=O)O)C(=O)O +AssemblyReady O=CCOC(COCCC(=O)O)C(=O)O +INVALID +AssemblyReady CCC(CCOCC(C)C(=O)O)(C(=O)O)C(CO)OC +AssemblyReady COC(C)(CC(=O)O)C(=O)O +DISCONNECTED C1COCCO1.CCOCCN.O=C(O)NCNOCCO.O=CO +AssemblyReady CC(CC(CN)CC(=O)O)C(=O)O +AssemblyReady NCCOCCNCC(CCC(=O)O)OCCOCCCCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCNC(=O)COCC(OCC(=O)O)C(=O)O +DISCONNECTED C.CCCC(=O)O.O=C(O)CO +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCC(CCNC(=O)O)c1ccc(O)c(C(=O)O)c1 +AssemblyReady C=C(CNCCC(=O)O)C(C)=C(O)C(=O)O +AssemblyReady O=CCCCCCC(C=NC(=O)O)C(=O)O +AssemblyReady CCCC(N)C(CCN(C)CCC(=O)O)C(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +INVALID +AssemblyReady CC(C(=O)O)c1c(C=O)ccc(C(=O)O)c1N +DISCONNECTED CC.CCC.O=CO.O=CO +AssemblyReady NCCCCCC(O)(CCCC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(C(=O)O)C1CCCCC1 +INVALID +AssemblyReady CCCCC(C(=O)O)C1(C(=O)O)CC(C)CCN1 +AssemblyReady CCCN1CCN(CCC(=O)O)CC1CC(=O)O +AssemblyReady CCCOCCC(O)C1OCC(C(=O)O)OC1C(=O)O +AssemblyReady CCN(C=O)CC(C(=O)O)C(=O)O +AssemblyReady O=CCC(CC(=O)O)CC(=O)O +DISCONNECTED CCCN(C)N=NC.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCC(CN)(CCCC(=O)O)OCCCCCC(=O)O +AssemblyReady CCC(O)CC(C(=O)O)C(C)(O)C(=O)O +AssemblyReady CCCCCCCOC(CC(OCC)C(=O)O)C(=O)O +AssemblyReady CCCCCC(C)C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CCOC(C(=O)O)C(CCOc1cc2nnc1cc2C(=O)O)C(C)O +AssemblyReady C#CCCCCN(CCC=CC#CCNC(=O)O)C(=O)O +AssemblyReady CCC(CC(C(=O)O)C(CO)C(=O)O)OC +AssemblyReady COCCC(C(=O)O)=C(C)C(=O)O +AssemblyReady O=C(O)CCC1CCc2ccc(cn2)C(O)CCCN1CCC(=O)O +AssemblyReady CCC(C(=O)O)C(C)CCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCOCCOCCNCC(=O)O +AssemblyReady CCOC(C)OC(C)C(CC(C)C(=O)O)C(=O)O +AssemblyReady NCOC(C(=O)O)C(=O)O +AssemblyReady COCC(OC)=C1C(C(=O)O)=C1C(=CN)C(C)C(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +DISCONNECTED CC.CC(=O)NCCC(=O)O.CCC(=O)O +AssemblyReady CC(C(=O)O)N(C)CC(=O)O +DISCONNECTED C.C.C.CC(=O)O.CCC(=O)O +DISCONNECTED C.CC.O=CC(=O)O.O=CO +DISCONNECTED CCN.N.O=CO.O=CO +AssemblyReady CCC1COC(C(=O)O)(C(NC(=O)c2ccccc2)C(=O)O)O1 +AssemblyReady COC(C)C(COc1ccc(C(=O)O)c(C(C)OCCO)c1)C(=O)O +AssemblyReady CCC1CCC(C(CC)C(=O)O)C1C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady O=C(O)CCOCC(OCCO)C(=O)O +AssemblyReady NC(CCOC(=O)O)CN1CC(CCC=O)OC(C(=O)O)C1 +AssemblyReady CC(CN)(CNCC(=N)C(=O)O)C(=O)O +DISCONNECTED C.O=CCCCC(=O)O.O=CO +AssemblyReady CC(C(=O)O)C(CC(=O)O)C(C)N1CCN(C)CC1 +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady C=CN(CC(=O)O)C(=CC)CC(O)C(CC)C(=O)O +DISCONNECTED C.CC.CC.O=CO.O=CO +DISCONNECTED CCC(=O)O.CCCC(=O)O +AssemblyReady COC(CC(=O)O)C(=O)O +AssemblyReady COC(CCCC(N)CN)(C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady NCCNCCC(CCC(=O)O)C(C=O)C(=O)O +DISCONNECTED CC(NCC(=O)O)C(=O)O.O +AssemblyReady NCC(CC(O)C(=O)O)OCCOCCOCCOCC(=O)O +AssemblyReady CCC(CC(=O)NCCC(O)CC(=O)O)C(=O)O +AssemblyReady CCNC(=O)CCCC1(C(=O)O)C=C(C(=O)O)C=N1 +AssemblyReady CC(=O)C(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(=O)CCCC(=O)O +DISCONNECTED C#CC.O=C(O)CC(=O)O +AssemblyReady NCC1(CC(=O)O)OCCC1(CCC(=O)O)C1CCOC1 +AssemblyReady COC(C)C(CC(=O)O)C(=O)C(=O)O +AssemblyReady O=C(O)CCCC(=O)CC(=O)O +AssemblyReady COCC(C)N(CCCCC(=O)O)C(=O)C(=O)O +AssemblyReady CCN(C)C(CC(=O)O)C(CCOC)CC(=O)O +AssemblyReady NCC(NCC(=O)O)C(=O)O +AssemblyReady NCCCC(O)=C(CCC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(C)(CCC(=O)O)C(=O)O +AssemblyReady CC(C)OCCOCCOC(N)C(N)(CC(=O)O)C(=O)O +DISCONNECTED CC.COC(C(=O)O)C(=O)O +AssemblyReady CC(CCNC(C)C(=O)O)C(=O)O +AssemblyReady CCOCCNCCCCC(CC(N)C(=O)O)NC(=O)O +AssemblyReady CCNC(CC)C(CN1CCC1=CC(=O)O)C(=O)O +AssemblyReady O=C(O)C#COC(O)C(=O)O +AssemblyReady CC1CC(CC(=O)O)C1CCCNC(=O)O +AssemblyReady CNC(C)OC(CC(=O)O)(Cn1[nH][nH]1)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(CS)C(=O)C(=O)O +DISCONNECTED CC.CC(CC(=O)O)C(=O)O +AssemblyReady COCCOCCC(C(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa2_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa2_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..a8acbb907a2e5234aca754a294e795d9d4cc1e61 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa2_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C.CONC(=O)O.O.O=CO +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCCC(OCC(CCN)NC(=O)CCC(=O)O)C(=O)O +AssemblyReady CCC(CC(C)(C)CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(CO)C(=O)O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCCCCN(CC(=O)O)CC(=O)O +AssemblyReady CCOC(C)CC1CN(C(=O)O)C(C(C)=CC(=O)O)CN1C +AssemblyReady CN(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CC(C)(CCCCCC(=O)O)C(=O)O +AssemblyReady NCCC(=O)C(CCCCCCCC(=O)O)CCC(=O)O +AssemblyReady CCC(CC)N1CCC(CC)(CCC(C(=O)O)C(=O)O)CC1 +INVALID +AssemblyReady CCC(CC(=O)O)(C(=O)O)C(C)OC +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CCCCC(=O)NOC(=O)O.O=CO +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +DISCONNECTED C.COC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.NC(CC(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCCC(N)CCC(C(=O)O)C(=O)O +AssemblyReady CCCCCCC(C)=C(C(=O)O)C(=O)O +DISCONNECTED C.CC(=O)O.CCC(=O)O +AssemblyReady CC(=O)CC(=O)C(C)(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC1(CCNC(=O)O)CCN(C(=O)O)C1 +DISCONNECTED C.CC(=O)O.CO.O=CO +AssemblyReady O=C(O)CCC(C(=O)O)C1CCCCCC1 +AssemblyReady C#CC(CCCCC(=O)O)CCCC(=O)O +AssemblyReady CC(CC(=CC(=O)O)C(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O +AssemblyReady O=C(O)CNCCCCCCCCCCCOCCNCC(=O)O +AssemblyReady CCNCN(CCC(=O)O)C(=O)CC(OCCN)C(=O)O +DISCONNECTED CC.N.O=C(O)CCCCCC(=O)O +AssemblyReady CCCCC(CC)(C(=O)O)C(=O)O +AssemblyReady CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O +DISCONNECTED CC.N.O=C(O)CCCCCCC(=O)O +DISCONNECTED C.C=CC(=O)O.CCC(=O)O +DISCONNECTED COCO.O=CO.O=CO +DISCONNECTED C#N.O=C(O)C=CC(=O)O +AssemblyReady COCCCC(CC(=O)O)=C(C)OCC(=O)O +AssemblyReady CCC(C(=O)O)=C(CCC(=O)O)CC(C)=O +INVALID +AssemblyReady CC(CCCC=O)C(CC(=O)O)C(=O)O +AssemblyReady CN(CCCC1(C)CCC(C(=O)O)CC1)CC(=O)O +DISCONNECTED C.CNOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCCC(C(=O)O)=C(CCCOC)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +AssemblyReady CCOCC(=CC(=O)O)COCOC(=O)O +AssemblyReady CCC(C(=O)O)c1ccc(NC)c(C(=O)O)c1 +INVALID +DISCONNECTED CC(N)=O.O=C(O)CC(=O)O +AssemblyReady COC(C=CCCC(=O)O)COCC(=O)O +AssemblyReady CC(CCCCC(C)C(=O)O)C(=O)O +AssemblyReady CN1C(CCC(=O)O)=C1C(=O)O +AssemblyReady CC(C)(OCCOCCOC(=CO)COCCOCC(=O)O)C(=O)O +AssemblyReady CCCCCCCCCCC(CCCCC(=O)O)C(=O)O +AssemblyReady CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1 +AssemblyReady CCCCCCC(OC)(C(=O)O)C(=O)O +AssemblyReady CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O +DISCONNECTED C.C.CNC(=O)O.O=CO +DISCONNECTED CC(=O)O.CCC(=O)O.CCCCCO +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CCN(C)C(CC(=O)O)C(CCC=O)CC(=O)O +DISCONNECTED C.O.O=C(O)CCOC(=O)O +AssemblyReady CCCCCNC(C(=O)O)C(=O)O +DISCONNECTED CCC.CCN.O=CO.O=CO +AssemblyReady CCCCN(C(C)=O)C(CC(=O)O)C(=O)O +AssemblyReady C=C(OC(=O)O)C(=CC(N)=O)C(C)OC(=O)O +AssemblyReady COC(CCCCCCCN)=C(CCC(=O)O)C(=O)O +AssemblyReady CCC(CCC(=O)O)(OCCOCCCCOCCO)C(C)C(=O)O +AssemblyReady NC(CCCCCC(=O)O)C(=O)C(=O)O +AssemblyReady CCCCC(CCCCCCCCCCC(=O)O)NC(=O)CC(=O)O +AssemblyReady CCNCCOC(C(=O)O)C(NC(C)=O)C(=O)O +DISCONNECTED C.C=C(C)N.O=CO.O=CO +DISCONNECTED CNC(=O)O.CO.O=CO +AssemblyReady CCCC(NC(=O)CCN)C(CC(=O)O)C(=O)O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1 +AssemblyReady CC#CCC(CCC)OCC(OC)=C(OCC(=O)O)C(=O)O +AssemblyReady CC(CCC1CCNCC1)(C(=O)O)C(=O)O +DISCONNECTED C.CCNC(=O)O.O=CO +AssemblyReady CCOC(=CC(=O)O)CCCOCCC(=O)O +DISCONNECTED CC(=O)O.O=C(O)CNCCCO +AssemblyReady O=C(O)CCCCNCC(CCCC(=O)O)CC(O)CO +AssemblyReady COCCC(C(=O)O)N(CCOC)CC(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +DISCONNECTED CC.CC(C)C(=O)O.CCCCCCCCCCC(=O)O +AssemblyReady CC(CCC(=O)O)C(CCN)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa2_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa2_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..88d5a31d8a640ad7170da78a8ec77cd0d5050df9 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa2_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCN(CCC(C)(C)C(=O)O)C(O)=C(O)C(=CC(=O)O)OC +AssemblyReady CCC(C)C(CCCCC(=O)O)CC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED C1COCCO1.CCONC(=O)O.O=CO.OCCO +AssemblyReady CCCN(CCOCCO)CC(O)(CCCC(=O)O)C(=O)O +DISCONNECTED CCCC.O=C(O)C(=O)O.O=CO +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.CCN.O=CO.O=CO +AssemblyReady CCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CN(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)NCCN(C(=O)O)C(=O)O +AssemblyReady CCC(=O)N(CCCCN1CCC(C(=O)O)CC1)CCCC(=O)O +AssemblyReady CCCCCCCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)NC(CO)C(=O)O +AssemblyReady CC(C(=O)O)C(O)C(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady COCCN(CCO)CCOC(C)(CC(=O)O)c1ccc(C(=O)O)o1 +AssemblyReady CCC(C)C(CC(=O)O)C(=O)NCC(=O)O +DISCONNECTED CC.CN.O=CO.O=CO +AssemblyReady O=C(O)CCCCCCC(=O)O +AssemblyReady CCOCCC(C)C(C(=O)O)C(=O)O +AssemblyReady CCOC(=O)COOCOCCC(C(=O)O)C(=O)O +AssemblyReady CCCCCCCN(CCC(=O)O)CC(=O)NCCCCCC(=O)O +DISCONNECTED CC.CCNC.O.O=CO.O=CO +INVALID +DISCONNECTED CC=O.COCCCCCCC(=O)O.O=CO +AssemblyReady CCOCCCOCC(OCCOCCC(=O)O)C(=O)O +AssemblyReady CCOCCC(OCCCCCOC)=C(C)N(CC(=O)O)CC(=O)O +AssemblyReady CCCCC(C(=O)O)C(C)C(=O)O +DISCONNECTED NCCO.O=CO.O=CO +AssemblyReady CCOCCOC(CCOCC)=C(OCCC(=O)O)C(=O)O +AssemblyReady CCOCC(CCOC(=O)O)C(=O)O +DISCONNECTED CCCCCOCC(=O)O.CCOCC(=O)O.c1ccc2c(c1)CO2 +AssemblyReady CCCCCC(C(=O)O)C(=O)O +DISCONNECTED O=C(O)COCCOCCOCNO.O=CO +AssemblyReady CCC(C)(C)OCCCC(C(=O)O)C(=O)O +DISCONNECTED CN(CC=O)CCC(=O)O.O=CO +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC(CO)NC(=O)C(=O)O +AssemblyReady CCCOC(COCCOCCC(=O)O)CC(=O)O +AssemblyReady O=C(O)C(O)C(O)C(=O)O +DISCONNECTED CC.CC.O=CO.O=CO +AssemblyReady CCN(CC)C(=CC(=O)O)CNCCOCCOCC(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady Cc1cn(C(C)C(=O)O)c(C)c1C(=O)O +AssemblyReady COCCCC(C(=O)O)C(C)C(=O)O +AssemblyReady CCC(CCCCOC(=O)O)CCCNC(=O)O +DISCONNECTED CC(=O)O.CC(=O)O.CN +AssemblyReady CCC(C(=O)O)=C(CCCCCC(=O)O)COC +DISCONNECTED C.CC.O=C(O)CC(=O)O +AssemblyReady CC(CCCC(=O)O)C(C)CC(=O)O +AssemblyReady O=C(O)CCCCCC(=O)O +AssemblyReady CC(C)(CCC(=CC=O)C(=O)O)C(=O)O +AssemblyReady CC(COCC(=O)O)C(=O)O +AssemblyReady CC(CCCCCCCCCCO)(C(=O)O)C(=O)O +AssemblyReady CC(COCCCCC(=O)O)OCCOCCNCCCCC(=O)O +AssemblyReady CCN(COC)C(C)C(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NC1CN(C(=O)O)CC1O +DISCONNECTED C.NCCNC(=O)O.O=CO +AssemblyReady CCCCOCC(CCCC(=O)O)CCC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED CC.CO.O=CO.O=CO +AssemblyReady CCOCCOCC(O)CC(C)C(C)C(OCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(C(=O)O)C1CCC1 +AssemblyReady CCNCC(CNC(=O)CC(=O)O)C(=O)O +AssemblyReady O=C(O)Cn1cc(C(=O)O)cc1C(=O)O +INVALID +AssemblyReady CNCN(CC(=O)O)C(C)C(=O)O +AssemblyReady CCCC(C)(C)OCCN(CC(=O)O)C(C)=CCC(=O)O +AssemblyReady COCCC(NC(C)=CC(O)C(=O)O)C1CCCC(C(=O)O)OCC1 +AssemblyReady CCOCCC(C(=O)O)C(=O)O +AssemblyReady CCOC(C)=C(CCN1CCC(N(CC)CCC(=O)O)CC1)C(=O)O +AssemblyReady CC(CCCCCC(=O)O)C(C)C(O)COCCCC(=O)O +AssemblyReady CCOC(COC)CC(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.O=CNC(=O)O +AssemblyReady O=C(O)C=C(COCCOCCO)OCCOCC(=O)O +AssemblyReady CN(C)C(C(=O)O)C(=O)O +DISCONNECTED NCCCCCOC(=O)O.O=CC(=O)O +AssemblyReady C=C(CC(C(=O)O)=C(CN)OCC)C(=O)O +DISCONNECTED CC.CCN.CCOC(=O)O.O=CO +AssemblyReady COCCOCCOCCC(C(=O)O)C(=O)O +AssemblyReady CCCC(O)CC(C(=O)O)C(=O)O +AssemblyReady CN(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady C=C(C)C(COCC)=C(CCCCC(=O)O)C(=O)O +DISCONNECTED CC(=O)C(=O)O.CCCC(=O)O.N +AssemblyReady CCCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC1CCCN(CC(=O)O)CCC1 +DISCONNECTED C=C.CC(=O)C(=O)O.CC(C)C(=O)O +AssemblyReady CCC(C(=O)O)C(COCCOCCC(=O)O)OC +INVALID +AssemblyReady CCOCC(CCCCO)C(C(=O)O)C(=O)O +INVALID +AssemblyReady O=C(O)CCC(CO)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)C(C(=O)O)C(C)(C)C(=O)O +AssemblyReady O=CC(=O)NC(CCCCCCCCC(=O)O)CC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa2_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa2_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..e956c767922d21bfca7f465a6b9c146d8327367f --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa2_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady COCCC(CCCCC(C(=O)O)C(=O)O)CCOC(C)CNC=O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCC(=CCOC(C)C)C=C(C(=O)O)C(=O)O +AssemblyReady NC(=O)CCC(CCC(=O)O)CC(=O)O +INVALID +DISCONNECTED CCC(=O)O.CCOCCOCCC(=O)O.O=CCO +AssemblyReady CN(CCCC(=O)O)C(=O)O +AssemblyReady CCN(C(C)=O)C(COCCC(=O)O)OCCOCCOCC(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady CCN(CC(=O)O)C(=O)CCCC(C)CCCN(C)CCCC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady NCCC(=O)N(CCNC(=O)O)CCC(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.CCF +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED C.C=O.COC(CCCCNC(=O)O)=C(O)C(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.CCCCCC.O +DISCONNECTED CCCCCCC.O=CCC(=O)O.O=CO +AssemblyReady CC(C)(CC(=O)O)NCCCC(O)C(O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady O=C(O)NC(CONc1ccccc1)C(=O)O +AssemblyReady CCC(C(=O)O)C(O)=C(C)CCCCC(=O)O +DISCONNECTED CC.CC.O.O=CO.O=CO +AssemblyReady NCCCCCC(CCC(=O)O)NCC(=O)O +AssemblyReady CC(CCN)N(CCCNC(=O)O)C(=O)O +INVALID +DISCONNECTED C1CCC1.CCN.CCO.O=C(O)CCC(=O)O +AssemblyReady Cc1cn(CCC(C)C(CC(=O)O)C(=O)O)nn1 +AssemblyReady CCCOCCOC(CO)=C(OCCC(=O)O)C(=O)O +AssemblyReady CCC(=O)NCC(C(=O)O)C(=O)O +AssemblyReady CC(=O)N(CC(=O)O)CC(=O)O +DISCONNECTED CCCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CC=O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)=C(C(=O)O)C1CCN(C)CC1 +AssemblyReady CCCCC(C(=O)O)C(N)CCC(=O)O +AssemblyReady O=C(O)CCCCCCCC(CCO)C(O)CC(=O)O +AssemblyReady CC(=O)NCC(C)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady COCCC(CNC(=O)O)C1=C2COc3cc(cc(C(=O)O)c3)CN21 +AssemblyReady CCCCCCC1(CCC(CCC(=O)O)C(=O)O)CCC1 +DISCONNECTED CO.COCCO.O=C(O)CCCC(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +DISCONNECTED CCC(=O)O.CCOCCOCCNC=C(N)CC.N.O=C(O)CS +AssemblyReady CN(C)C(CCC(=O)O)CC(=O)O +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCC(CCCCCCCCCO)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC1(CC(=O)O)CC1 +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady CCCC(N)=C(CCCC(=O)O)N(CCC)CC(=O)O +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOCCNC(=O)O +AssemblyReady CC(C)C(CC(=O)O)C(=O)O +DISCONNECTED C.CCC(=O)O.CCCC(=O)O +DISCONNECTED C.CC.CNC(=O)O.O=CO +AssemblyReady O=C(O)NCCNC(=O)O +AssemblyReady CCCC=COC(C(=O)O)C(COC(CC)C(=O)O)OCCO +AssemblyReady CCOCCOCCCCCCOCCCCC(=CC(=O)O)C(=O)O +AssemblyReady COCCOC(CCCCC(=O)O)C(=O)O +AssemblyReady NC(CC(=O)O)CC(=O)O +AssemblyReady CC(CCN)CC(CCC(=O)O)C(=O)O +AssemblyReady O=CCCCCCC(CCCCCCCC(=O)O)OC(=O)O +AssemblyReady CN(CCCCCC(=O)O)CCC(=O)O +DISCONNECTED CC(=O)O.O=CCCCC(=O)O +AssemblyReady NC1CCCCCN(CC(CCC(=O)O)C(=O)O)C1 +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)NCCCCCCC1CNCCN1C(=O)O +DISCONNECTED C.C.CCC.O=CO.O=CO +AssemblyReady CC(CCCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(=O)NC(CCN)CC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CC(C(=O)O)C1 +AssemblyReady CC(CC(=O)O)C(CCCNC=O)CCC(=O)O +DISCONNECTED CCC(=O)O.O=C(O)CCO +DISCONNECTED CCOCC(=O)O.COCCOCCOCCN.O=C(O)CO +AssemblyReady CC(=O)NCCCCC(CCC(=O)O)CC(=O)O +AssemblyReady O=C(O)CCCCN1CCC(C(=O)CC(=O)O)CC1 +AssemblyReady CC(O)=C(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(O)(CO)CC(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCCCOCCN.NCC(=O)O.O=C(O)CO +DISCONNECTED C=O.CN.O=C(O)CNC(=O)C(=O)O +AssemblyReady O=C(O)NCCC=NNC(=O)O +AssemblyReady CC(C)(CCCNC(=O)C(=O)O)CCCC(=O)O +AssemblyReady CCCCC(=O)CCCC(CC(=O)O)CC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(C)C(CC(=O)O)OCCCC(=O)O +AssemblyReady CCCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCN(CC(=O)O)C(CCCCCOC)C(=O)O +DISCONNECTED CCOC.O=C(O)CC(=O)O +AssemblyReady CCCCC(CCC(=O)O)C(=O)O +AssemblyReady CCCOCCCc1cn(CC(NC(=O)O)C(=O)O)nn1 +AssemblyReady C=C(C=C(C(=O)O)C(C(=O)O)=C(CO)OCC)CO +AssemblyReady CC(CC#CC(=O)O)C(=O)O +DISCONNECTED C.CCSCNC(=O)CC.O=CO.O=CO +AssemblyReady CC(CNN1CNC2(C(=O)O)CC12)NC(=O)O +AssemblyReady CC(C)(CC(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)C(CS)C(=O)C(=O)O +DISCONNECTED C.N.N.O=C(O)CCC(=O)O +DISCONNECTED C.CCCO.CCN.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa4_s123.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa4_s123.smi new file mode 100644 index 0000000000000000000000000000000000000000..ccd9e1128a708ed3ae0dfc5b75da95f6b592e6aa --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa4_s123.smi @@ -0,0 +1,100 @@ +DISCONNECTED C=O.CONC(=O)O.O=CO +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady CCCN(CCCCCNC(=O)CCC(=O)O)CC(=O)O +AssemblyReady CCC(CC(C)(C)CC(=O)O)C(=O)O +DISCONNECTED CCC(=O)O.CCC(=O)O.O +AssemblyReady CCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCC(CCCC)N(CC(=O)O)CC(=O)O +AssemblyReady CC(CCCNC(=O)O)OCCN1CCC(CC(=O)O)CC1 +AssemblyReady CN(CC(=O)O)CC(=O)NCC(=O)O +AssemblyReady CC(C)(CCCCCC(=O)O)C(=O)O +DISCONNECTED C=O.CC(C)C(=O)O.CCCCCCCCCCC(=O)O +AssemblyReady O=C(O)C(CCCCCCCCCCCCCCO)C(=O)O +INVALID +AssemblyReady COCCC(CCCC(=O)O)C(=O)O +INVALID +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.NCC(=NC(=O)O)C(=O)O +AssemblyReady CC(C)(CCC(=O)O)C(=O)O +INVALID +DISCONNECTED C.CCCCC(=O)NOC(=O)O.O=CO +DISCONNECTED CC(=O)O.NC(=O)C(=O)O +DISCONNECTED C.COC.O=CO.O=CO +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED N.O=C(O)CNCC(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady CCCCC(CN)=C(C(=O)O)C(=O)O +AssemblyReady CCCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)=C(C)C(=O)O +AssemblyReady O=C(O)CCCNC(=O)C(=O)CC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(C)(CCNC(=O)O)CCNC(=O)O +DISCONNECTED C.CC.CC(=O)O.O=CO +DISCONNECTED CCCC(=O)O.CCCO.O=C(O)C(=O)O +AssemblyReady C#CCCC(CCCC(=O)O)CCC(=O)O +AssemblyReady CC(CC(=CC(=O)O)C(=O)O)C(=O)O +AssemblyReady NC(CCC(=O)O)C(=O)O +INVALID +AssemblyReady CC(OCCOC(C(=O)O)C(CN)C1C=CN=CNC1)C(=O)O +AssemblyReady O=C(O)CCCCCCCCCCC1(NCC(=O)O)CCCCC1 +AssemblyReady CN(Cc1o[nH]c1C(=O)O)C(=O)CC(OCCN)C(=O)O +AssemblyReady NCC(CCCCC(=O)O)CC(=O)O +AssemblyReady CCCCCCC(C(=O)O)C(=O)O +AssemblyReady CC(C)C(C)C(C)CCN(CC(=O)O)CC(=O)O +DISCONNECTED CC.N.O=C(O)CCCCCCC(=O)O +DISCONNECTED C.CCC(=O)O.CCC(=O)O +DISCONNECTED C.O=CO.O=CO.OCO +DISCONNECTED N#N.O=C(O)CCC(=O)O +AssemblyReady CC(CCCCCCCCC(=O)O)CC(=O)O +AssemblyReady CCC(C(=O)O)=C(CCCC(C)=O)C(=O)O +INVALID +DISCONNECTED C=CC=O.CCC.O=C(O)CCC(=O)O +AssemblyReady CCOC(=CCCC(=O)O)CC1(C(=O)O)CCCC1 +DISCONNECTED C.C.NOC(=O)O.O=CO +INVALID +INVALID +AssemblyReady CCCCC(C)(NCC)C(C(=O)O)=C(C)C(=O)O +AssemblyReady CC(=CC(=O)O)CC(=O)O +AssemblyReady CCOCCC(OC)C(OC(=O)O)C(=O)O +AssemblyReady CCC(CC)(C(=O)O)N(CCCN)CC(=O)O +INVALID +DISCONNECTED CC(C)=O.O=C(O)CC(=O)O +AssemblyReady COCCOC(C=CCCC(=O)O)C(=O)O +AssemblyReady CCCCC(CCC(=O)O)CC(=O)O +AssemblyReady CCC(CC(=O)O)=C(C)C(=O)O +AssemblyReady CC(CCC(=O)O)=C(CCCCC(=O)O)COCCCCCCCO +AssemblyReady CCOC(CC(=O)O)=C(CCCCOCCOC)C(=O)O +AssemblyReady CCCC(C=O)n1cc(C(CC(=O)O)C(=O)O)nn1 +AssemblyReady COCCCCCCC(C(=O)O)C(=O)O +AssemblyReady CCN(CC(=O)O)C(=O)CC(C)(C)C(=O)O +DISCONNECTED C.C.CNC(=O)O.O=CO +AssemblyReady CCCCC(CCCCC(=O)O)C(=O)O +AssemblyReady CC=C(CCC(=O)O)C(=O)O +AssemblyReady CCCN(CCC(=O)O)C(=O)CCCCC(=O)O +DISCONNECTED CC(COC(=O)O)C(=O)O.O +AssemblyReady NCCCCCC(C(=O)O)C(=O)O +DISCONNECTED CCN.CCNC(=O)O.O=CO +AssemblyReady O=C(O)CCCC(=CC1CCCC1)C(=O)O +DISCONNECTED Cn1cc(C(N)=O)nn1.O=C(O)O.O=C(O)O +DISCONNECTED C1CO1.CCCCCCC.CN.O=C(O)CCC(=O)O +AssemblyReady CCC(CCC(=O)O)(OCCCCOCCOCCO)C(C)C(=O)O +AssemblyReady O=C(O)CCCCCCNC(=O)C(=O)O +AssemblyReady CCCCCCCNC(CCCCCNC(=O)CCC(=O)O)C(=O)O +AssemblyReady O=C(O)CNC(=O)CCCNCCOCC(=O)O +DISCONNECTED C.C=CC.N.O=CO.O=CO +DISCONNECTED CNC(=O)O.CO.O=CO +AssemblyReady CCNC(=O)CCCCC(CCC(=O)O)C(=O)O +AssemblyReady NCC(CC(=O)O)C(=O)O +AssemblyReady CCCC1(C(C)(C(=O)O)C(CC(=O)O)NC(C)=O)C=CC=N1 +AssemblyReady CCCCCCCCOCC(CC)=C(OCC(=O)O)C(=O)O +AssemblyReady CCCN(C)C(C)CC(C)(C(=O)O)C(=O)O +DISCONNECTED C.CCNC(=O)O.O=CO +AssemblyReady CCn1cnc(NC(=O)CC(=O)O)c1C(=O)O +DISCONNECTED CC(=O)O.CCC(=O)O.NCCO +AssemblyReady CCCCN(CCCCCCCCCC(=O)O)CC(=O)O +AssemblyReady CCCCN(CC(=O)O)C(CCOC)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady CCCCCCC(CCCCCC(=O)O)CC(C)C(=O)O +AssemblyReady NCCC(CCCCC(=O)O)C(=O)O +AssemblyReady CC(CCC(=O)O)C(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa4_s42.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa4_s42.smi new file mode 100644 index 0000000000000000000000000000000000000000..2cc52369857b61a35ef504e7d4888f54342397a6 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa4_s42.smi @@ -0,0 +1,100 @@ +AssemblyReady CCN(CCCCN(CC)CC(=O)O)CCC(C)(C)C(=O)O +AssemblyReady CCCCCCCC(CC(=O)O)CC(=O)O +DISCONNECTED CC(N)=O.O=CO.O=CO +INVALID +DISCONNECTED CCOCC.CCOCCNC(=O)O.O=CO.OCO +DISCONNECTED CC(=O)O.CCC(=O)O.CCCCCCCCCCCC.O +DISCONNECTED C=C.NC(=O)C(=O)O.O=C(O)CO +AssemblyReady CCCC(C(=O)O)C(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +AssemblyReady CCCC(CCC)C(C(=O)O)C(=O)O +AssemblyReady CN(CCC(=O)O)CC(=O)O +AssemblyReady CN=C(N)CCCN(C(=O)O)C(=O)O +AssemblyReady CCOC(CCCCCCCCCCC(=O)O)CCCCC(=O)O +AssemblyReady CCCCCCCCCCCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)C1CCN(C(CO)C(=O)O)CC1 +DISCONNECTED C.C.O=C(O)CCC(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady CNC(C)(C(=O)O)C(=O)O +AssemblyReady CC=C(C(=O)O)N1CC(CC(=O)O)(OCC(CCCC)CCCC)C1 +AssemblyReady CCCCC(CC(=O)O)C(=O)NCC(=O)O +DISCONNECTED C.C.CN.O=CO.O=CO +DISCONNECTED CC.CC(=O)O.CC(C)C(=O)O +AssemblyReady CCOCCC(C)=C(C(=O)O)C(=O)O +AssemblyReady CCCCC(COCCOCC)C(C(=O)O)C(=O)O +DISCONNECTED CCC(=O)O.CCO.COCCOCCOC(=O)CNCCC(=O)O +INVALID +DISCONNECTED C=CC=O.C=CNC(C)=O.CCCCCCC(=O)O.O=CO +AssemblyReady CC(=O)COCCCN(CC(=O)O)CC(=O)O +AssemblyReady COC(COCCC1(CCC(=O)O)CCCCC1)C(=O)O +AssemblyReady CCCCCN1CCN(CCC(=O)CCC(=CC(=O)O)C(=O)O)CC1 +AssemblyReady CCCCC(C(=O)O)C(C)C(=O)O +DISCONNECTED O=C(O)NCCO.O=CO +AssemblyReady O=C(O)CCC(CCCCCCOCCCCO)CC(=O)O +AssemblyReady CCOCC(CCOC(=O)O)C(=O)O +AssemblyReady CCCCc1ccc(C(O)=C(CCCCCCC(=O)O)C(=O)O)cc1 +AssemblyReady CCC(CC)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CNC(CO)COCCOCC(=O)O +AssemblyReady COC(C)(C)C(C)=C(C)C(C(=O)O)C(=O)O +AssemblyReady CC(C(=O)O)N(CO)CCC(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC1(CC(=O)C(=O)O)OO1 +AssemblyReady CCCCCCN(CCCCC(=O)O)CCC(=O)O +DISCONNECTED CC(=O)O.O=C(O)C(=O)O +DISCONNECTED C.CCC.O=CO.O=CO +AssemblyReady O=C(O)CCCCCCCCC(CC(=O)O)N1CCNCC1 +AssemblyReady CC(CCC(=O)O)C(=O)O +DISCONNECTED CC.CC1=C(C)N1.O=C(O)CCC(=O)O +AssemblyReady CCCCCCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCCC(NC(=O)O)N(CCC)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady CC(C)(CCCCCCCCCC(=O)O)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCN1CCC(C(=O)O)CC1 +AssemblyReady CCN(CC(=O)O)CC(=O)O +AssemblyReady CC(C)(CCC(=CC=O)C(=O)O)C(=O)O +AssemblyReady CC(CCCC(=O)O)C(=O)O +AssemblyReady CCCCCCCCNCCC(C)(C(=O)O)C(=O)O +AssemblyReady CCNCCOCCOCC(C(=CCCOC)C(=O)O)=C(S)C(=O)O +AssemblyReady CC(=C(CC(=O)O)C(=O)O)N1CCOCC1 +AssemblyReady CN(CC(O)CNC(=O)O)C(=O)O +DISCONNECTED C.NCCNC(=O)O.O=CO +DISCONNECTED CC(C)C(=O)O.CC(C)O.CCCOCC(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +DISCONNECTED CCC(=O)O.CO.O=CO +AssemblyReady CCCCCOCCCCCC(CO)C(CCC(=O)O)C(=O)O +AssemblyReady CCCCC(CCCC(=O)O)CC(=O)O +AssemblyReady O=NCN=C(C(=O)O)C(=O)OCCC(=O)O +AssemblyReady CC(C(=O)O)=C(CNCC(=O)O)C(=O)O +INVALID +AssemblyReady CNCC(CC(=O)O)NCC(=O)O +AssemblyReady CCOC(C)OCCN(C(C)CCC(=O)O)C(C)C(=O)O +DISCONNECTED C.C1CCCCCCC1.CC.COCCOCC(=O)O.O=C(O)CO +AssemblyReady CCCCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCN1CCCN(CC2(CC(=O)O)CCCCCCC2)CC1 +AssemblyReady CC(CCCCCC(=O)O)=C(C)CCCCCC(=O)C(=O)O +AssemblyReady O=C(O)C(CCCCCCOO)C(=O)O +AssemblyReady CCC(C)(C(=O)O)C(=O)O +DISCONNECTED C.C.CNC(=O)O.O=CO +AssemblyReady CC(CCOCCOCCCC(=O)NCC(=O)O)C(=O)O +AssemblyReady CC(C)C(C(=O)O)C(=O)O +DISCONNECTED CCCCCN.O=C(O)O.O=CC(=O)O +AssemblyReady CCCCCNC(CCCC(=O)O)C(=O)O +DISCONNECTED CC.CCN.O=C(O)CCOC(=O)O +AssemblyReady CCCCCCCN(CC)C(C(=O)O)C(=O)O +AssemblyReady CCCC(=O)CC(C(=O)O)C(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CC(NCC(=O)O)C(=O)O +AssemblyReady CCOC(CCO)CC(CCCCC(=O)O)C(=O)O +AssemblyReady NCCC(CC(=O)C(=O)O)C(=O)O +AssemblyReady CCCCC(C(=O)O)C(=O)O +AssemblyReady CCCNCC(CCCCCC(=O)O)CC(=O)O +AssemblyReady C=CC(CCC(=O)O)NC(=O)C(=O)O +AssemblyReady COCC(C(=O)O)C(COCCC(C)C(=O)O)OC +INVALID +AssemblyReady CCCCCCCC(O)CC(C(=O)O)C(=O)O +INVALID +AssemblyReady CCC(CCC(=O)O)C(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CC(CCC(=O)O)=C(O)CCCCCCCCCC(=O)O diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa4_s456.smi b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa4_s456.smi new file mode 100644 index 0000000000000000000000000000000000000000..2b385faf86026599130d7b61295281a4877eb239 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/CDK6CRBN/sw_sa4_s456.smi @@ -0,0 +1,100 @@ +INVALID +AssemblyReady NC(=O)CCC1(O)CN(CCCCCCCCC(C(=O)O)C(=O)O)C1 +AssemblyReady CC(CCC(=O)O)C(=O)O +AssemblyReady C=C(C=C(C)CCCC)C=C(C(=O)O)C(=O)O +AssemblyReady NC(=O)CCC(CC(=O)O)NCC(=O)O +INVALID +AssemblyReady CCCC(CCCC(=O)NCCCCC(=O)O)C(=O)O +DISCONNECTED C.CO.O=C(O)CCC(=O)O +AssemblyReady CCOCCC(C)C(CC(=O)O)NOCCCCOCCOC(=O)O +DISCONNECTED C.CC(=O)O.CCCCCC(=O)O +AssemblyReady C=C(C)N(CCN(CC)CCC(C(=O)O)C(=O)CCC)C(C)C(=O)O +AssemblyReady CCN(C)C(C(=O)O)C(=O)O +DISCONNECTED CCC(CC)CCOCCNC(=O)O.O=CO +DISCONNECTED C.CC.CCC.O=CO.O=CO +AssemblyReady CN(CCC(=O)O)C(=O)O +AssemblyReady O=C(O)NCCOCCOc1cccc(C(=O)O)c1 +AssemblyReady CCCCCCC(OCCC(=O)O)C(=O)O +AssemblyReady CC(C)CCCCC(C(=O)O)C(=O)C(=O)O +AssemblyReady CNC(C)(CCCC(N)C(O)C(=O)O)CC(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady COCC(NC(=O)O)(C(=O)O)c1ccccc1 +AssemblyReady CCOC(C)=C(CCCCC(=O)O)CC(=O)O +DISCONNECTED C.C.CCC.O=CO.O=CO +AssemblyReady NC(=O)CCCCN(CCC(=O)O)CC(=O)O +DISCONNECTED C.CC.O=C(O)NCCOCCOC(=O)O +INVALID +AssemblyReady CCCN(CC(=O)O)CC(=O)NC(CC)C(=O)O +AssemblyReady CCC(C(=O)O)C(C)C(Cn1ccnn1)C(=O)O +AssemblyReady COCCCCC(COC)=C(CCCC(=O)O)C(=O)O +AssemblyReady CCCCCCC(C(=O)O)C(=O)O +DISCONNECTED CC(=O)O.CC(=O)O.O=CCO +DISCONNECTED C.CCn1ccnn1.O=CO.O=CO +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CC(=O)N(C(=O)O)C(C)NC(=O)O +AssemblyReady CCCCCC(C(=O)O)=C(C(=O)O)C1CCN(C)CC1 +AssemblyReady CC(=O)CCC(C(=O)O)C(C)(C)C(=O)O +AssemblyReady CCC(C)OCC(CC(=O)O)=C(C)CCCCC(=O)O +AssemblyReady CC(CCC(C)C)=C(CC(=O)O)C(=O)O +AssemblyReady CCC(CC)(CC(=O)O)C(=O)O +AssemblyReady CCc1ccc(-n2cc(COCCOC(C(=O)O)C(=O)O)nn2)cc1 +AssemblyReady O=C(O)CCCCCCNC1(CC(=O)O)CCCCCC1 +AssemblyReady CCOCCOCC(CCC(=O)O)C(=O)O +AssemblyReady CN(CCCC(=O)O)CCC(=O)O +AssemblyReady O=CCCCCCCCCCCCCC(=CC(=O)O)NCCC(=O)O +DISCONNECTED CC1CC1N(C)C.O=CO.O=CO +AssemblyReady CCC(C)C(C(=O)O)C(=O)O +AssemblyReady NC(=O)CCCCCCC(=CC(=O)O)CCCC(=O)O +AssemblyReady O=C(O)CCCCN(CCNCCO)CC(=O)O +AssemblyReady NC(=O)C(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCOCCCCCCCC1(CC(=O)O)CC1 +AssemblyReady CC(N)=C(C(=O)O)C(=O)O +DISCONNECTED C.CCOCCOC(COC(=O)O)C(=O)O +AssemblyReady CCCC(CC(=O)O)C(=O)O +AssemblyReady CCC(CC(C)C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCOCC(=O)O +DISCONNECTED CCN.NC(=O)O.O=CO +AssemblyReady CCCC(NCC(C(=O)O)N(C)C(=O)OC(C)C(=O)O)C(C)C +AssemblyReady CCCCOCCOC(COCCOCC(=O)O)=C(O)C=CC(=O)O +AssemblyReady CCCCCN(CCCC(=O)O)CC(=O)O +AssemblyReady CC(CC(=O)O)CC(=O)O +AssemblyReady CCCCCC(CC(O)C(=O)O)C(=O)O +AssemblyReady CC(CCOC(=O)O)OCCOCCCOCCCC(=O)O +AssemblyReady CC(CCCCCC(=O)O)=C(C)C(=O)O +DISCONNECTED C=O.CC(=O)O.CCCC(=O)O +AssemblyReady NCCCN(CCCCCCCC(=O)O)CC(=O)O +AssemblyReady CCC(CC(=O)O)C(=O)O +AssemblyReady CCCCC(CCC(=O)O)C(CCC(=O)O)NCC +DISCONNECTED C.C.CC.CC(=O)O.O=CO +AssemblyReady CC(CCCC(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCC(=O)O +AssemblyReady CCNCC(CNCC)C(C(=O)O)C(=O)O +AssemblyReady NC(CCC(=O)O)C(=O)O +AssemblyReady CCCCCCNC(=O)CC(CC(=O)O)C(=O)O +DISCONNECTED C.O.O=C(O)CCCC(=O)O +DISCONNECTED CC(=O)O.CC(N)=O.O=C(O)CCCCOCCOCC(=O)O +AssemblyReady O=C(O)CNC(=O)CCCCCC(=O)CC(=O)O +AssemblyReady CCCNCCN(CC(=O)O)C(C)C(=O)CC(=O)O +AssemblyReady CCCC(C(=O)O)C(=O)O +AssemblyReady O=C(O)CCCCCCCCC(=O)O +DISCONNECTED COC.O=C(O)CC(=O)O +DISCONNECTED NC(=O)CCCCCCCCCC(=O)O.NCC(=O)O.O +DISCONNECTED CC(=O)C(=O)O.CC(=O)O.CCNC +AssemblyReady O=C(O)CCCC=NCC(=O)O +DISCONNECTED CCCCCCCCC.O=C(O)O.O=CC(=O)O +AssemblyReady CCCCCCC=C(CCCCC(=O)O)C(=O)O +AssemblyReady NCCC(CC(=O)O)C(=O)O +AssemblyReady O=C(O)CCC1CCN(CCC(=O)O)CC1 +AssemblyReady CCCCCC(CCC(=O)O)C(=O)O +AssemblyReady CC(CC1CCCC(C(=O)O)CCC1)NCCCC(=O)O +DISCONNECTED CCCO.O=C(O)CC(=O)O +AssemblyReady CCC(CCCCC(=O)O)C(=O)O +AssemblyReady NC(CCCCNC(=O)O)c1c(C(=O)O)c2ccc1nn2 +AssemblyReady CCC(=O)Nc1ccc(C(=O)O)c(C(=O)O)cc1=O +AssemblyReady NC(CCCC(=O)O)C(=O)O +AssemblyReady CN(CCC(C=O)CCC(=O)O)CC(=O)O +AssemblyReady CCCC(CC(=O)O)CN1CCC(C(=O)O)C1 +AssemblyReady CC(C)(CC(=O)O)C(=O)O +DISCONNECTED CC(=O)C(=O)O.CC(=O)O.CCCS +DISCONNECTED C.N.N.O=C(O)CCC(=O)O +DISCONNECTED C.C.CCCCNC.O=CO.O=CO diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/PROGRESS.txt b/CupOFMoCA-PROTAC/results/ablation_targets/PROGRESS.txt new file mode 100644 index 0000000000000000000000000000000000000000..5327e5d69531d4b3cab209029a69d1e10b511101 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/PROGRESS.txt @@ -0,0 +1,2 @@ +TOTAL JOBS: 138 +all gens done Tue Jul 28 08:36:32 PM EDT 2026 diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/VALIDATION.txt b/CupOFMoCA-PROTAC/results/ablation_targets/VALIDATION.txt new file mode 100644 index 0000000000000000000000000000000000000000..5b7222cee0b0af075b32827169f1ad4616a37b89 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/VALIDATION.txt @@ -0,0 +1,151 @@ +23:19 BRD9VHL base_guid s42 : SKIP (already complete) +23:19 BRD9VHL ft_guid s42 : SKIP (already complete) +23:19 BRD9VHL accept_on s42 : SKIP (already complete) +23:25 BRD9VHL ft_noguid s42 : total=93 asm_valid=0 +0 <<=0.5=18.9% +CDK6CRBN: DegradeMaster mean=0.770 95%CI=[0.736,0.804] n=265 median=0.913 frac>=0.5=80.4% diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/phaseA_dmci.txt b/CupOFMoCA-PROTAC/results/ablation_targets/phaseA_dmci.txt new file mode 100644 index 0000000000000000000000000000000000000000..c5a06616a565886087abe31bf4a9daedeac6a1b7 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/phaseA_dmci.txt @@ -0,0 +1,2 @@ +BRD9VHL: DegradeMaster 0.260 (95% CI 0.232-0.287), n=281, median 0.183, >=0.5 18.9% +CDK6CRBN: DegradeMaster 0.770 (95% CI 0.736-0.804), n=265, median 0.913, >=0.5 80.4% diff --git a/CupOFMoCA-PROTAC/results/ablation_targets/phaseA_eval.csv b/CupOFMoCA-PROTAC/results/ablation_targets/phaseA_eval.csv new file mode 100644 index 0000000000000000000000000000000000000000..f7d363cadd2c4d2acc0858954cf4cca20bafc9c6 --- /dev/null +++ b/CupOFMoCA-PROTAC/results/ablation_targets/phaseA_eval.csv @@ -0,0 +1,43 @@ +target,cond,seed,asm_valid,sa,mw,dm +BRD9VHL,ft_guid,42,80,2.78,100,0.263 +BRD9VHL,ft_guid,123,79,2.75,100,0.272 +BRD9VHL,ft_guid,456,88,2.75,100,0.245 +BRD9VHL,base_guid,42,79,3.79,100,0.335 +BRD9VHL,base_guid,123,72,3.52,100,0.323 +BRD9VHL,base_guid,456,79,3.44,99,0.283 +BRD9VHL,accept_on,42,59,3.07,100,0.341 +BRD9VHL,accept_on,123,53,3.06,100,0.359 +BRD9VHL,accept_on,456,63,2.90,100,0.377 +BRD9VHL,ft_noguid,42,0 +0,3.35,100,0.599 +BRD9VHL,ft_noguid,123,0 +0,3.47,100,0.508 +BRD9VHL,ft_noguid,456,0 +0,3.39,100,0.507 +BRD9VHL,base_noguid,42,0 +0,4.70,100,0.713 +BRD9VHL,base_noguid,123,0 +0,3.21,100,0.385 +BRD9VHL,base_noguid,456,0 +0,3.29,100,0.518 +CDK6CRBN,ft_guid,42,80,2.84,100,0.758 +CDK6CRBN,ft_guid,123,80,2.82,100,0.775 +CDK6CRBN,ft_guid,456,89,2.82,100,0.777 +CDK6CRBN,base_guid,42,85,3.60,100,0.745 +CDK6CRBN,base_guid,123,72,3.59,100,0.755 +CDK6CRBN,base_guid,456,78,3.50,100,0.731 +CDK6CRBN,accept_on,42,59,3.09,100,0.814 +CDK6CRBN,accept_on,123,55,3.08,100,0.719 +CDK6CRBN,accept_on,456,62,2.94,100,0.808 +CDK6CRBN,ft_noguid,42,0 +0,3.35,nan,nan +CDK6CRBN,ft_noguid,123,0 +0,3.47,nan,nan +CDK6CRBN,ft_noguid,456,0 +0,3.39,nan,nan +CDK6CRBN,base_noguid,42,0 +0,4.70,nan,nan +CDK6CRBN,base_noguid,123,0 +0,3.21,nan,nan +CDK6CRBN,base_noguid,456,0 +0,3.29,nan,nan diff --git a/CupOFMoCA-PROTAC/scripts/batch_report.py b/CupOFMoCA-PROTAC/scripts/batch_report.py new file mode 100644 index 0000000000000000000000000000000000000000..5e71ef5b00593dbff5b5a5c96d49f51bf03bc8bb --- /dev/null +++ b/CupOFMoCA-PROTAC/scripts/batch_report.py @@ -0,0 +1,1085 @@ +#!/usr/bin/env python3 +""" +batch_report.py + +Evaluate one or more generation batches and produce a summary chart. + +Usage: + # Single batch (summary CSV from defog_guided.py): + python batch_report.py ../generation_logs/defog_local_edit_20260424_003754_summary.csv + + # Multiple batches — one bar-group per batch: + python batch_report.py ../generation_logs/*_summary.csv + + # Include a named baseline (plain SMILES .txt file, one per line): + python batch_report.py ../generation_logs/*_summary.csv --baseline DeLinker:delinker_linkers.txt + + # Save chart to file instead of displaying: + python batch_report.py ../generation_logs/*_summary.csv --out report.png +""" + +import argparse +import subprocess +import sys + +# ── Edit these to run without command-line arguments ───────────────────────── +# Set BATCH_FOLDER to a folder path to use all *_summary.csv files in it, +# or set BATCH_CSVS to a list of specific CSV paths. +# These are ignored when you pass paths on the command line. +BATCH_FOLDER: str | None = None # e.g. "../generation_logs" +BATCH_CSVS: list[str] = [ + "../generation_logs/defog_local_edit_20260425_170213_summary.csv", # COOH best (old) + "../generation_logs/defog_local_edit_20260428_005755_summary.csv", # COOH rerun + "../generation_logs/defog_local_edit_20260425_173602_summary.csv", # methyl best +] + +# Human-readable labels for DeFoG batch runs (keyed by timestamp "YYYYMMDD_HHMMSS"). +# Any timestamp not listed falls back to the timestamp string itself. +BATCH_LABELS: dict[str, str] = { + "20260425_170213": "COOH Guided\n(orig)", + "20260428_005755": "COOH Guided\n(rerun)", + "20260425_173602": "Methyl Guided", +} +CHART_OUT: str | None = "batch_report.png" # saved next to this script + +# ── Named baselines (plain SMILES .txt files, one SMILES per line) ──────────── +# Add external model baselines here as {"Label": "/path/to/smiles.txt"}. +# Each baseline will appear as a bar-group alongside the DeFoG batches. +# Example: +# BASELINES = {"DeLinker": "../generation_logs/delinker_linkers.txt"} +BASELINES: dict[str, str] = { + # "DeLinker": "../generation_logs/delinker_linkers.txt", +} + +# ── Full-PROTAC baselines (models that output assembled PROTACs, not linkers) ─ +# Evaluated directly without assembly — SA/QED/MW/logP/RotBonds computed on the +# full molecule as-is. Use for models like DRlinker that generate whole PROTACs. +# Example: +# PROTAC_BASELINES = {"DRlinker": "../generation_logs/drlinker_SyntaLinkerN_ms39_....txt"} +# Per-(protac-module) baseline dispatch. The active set is selected by +# --protac-module at runtime in main(). Each entry is {label: path}; empty +# strings are skipped. Add new targets here when their baseline outputs land. +# PROTAC baselines (LinkerNet/DiffPROTACs/DiffLinker outputs) are NOT included +# in this distribution. Add paths here if you want to include external baseline +# comparisons; otherwise the report compares only against itself. +PROTAC_BASELINES_BY_MODULE: dict[str, dict[str, str]] = {} +PROTAC_BASELINES: dict[str, str] = {} +# ───────────────────────────────────────────────────────────────────────────── +import tempfile +from pathlib import Path + +import importlib +import importlib.util +import os +import matplotlib.pyplot as plt +import numpy as np +import pandas as pd +from rdkit import Chem +from rdkit import RDConfig +from rdkit.Chem import Descriptors, QED as rdkit_qed + + +EVAL_SCRIPT = Path(__file__).parent / "evaluate_linkers.py" +PYTHON = sys.executable # same interpreter (must be moca env) +LINKER_CSV = Path(__file__).parent.parent / "data" / "linker.csv" + +_REPO_ROOT_DEFAULT = Path(__file__).parent.parent +_SRC_DEFAULT = _REPO_ROOT_DEFAULT / "src" + +# Fallback substructure patterns — overridden at startup by _load_protac_module() +_WARHEAD_PAT = Chem.MolFromSmarts("c1cc2ncncc2cc1") +_E3_PAT = Chem.MolFromSmarts("N1CC(O)CC1") + +# Active protac module name (set by main() via --protac-module) +_PROTAC_MODULE = "ErlotinibVHL" + +# ── PROTACAnalyzer (lazy-loaded) ────────────────────────────────────────────── +_protac_analyzer_state: dict | None = None + + +def _get_protac_analyzer(): + """Lazy-load PROTACAnalyzer using the active _PROTAC_MODULE. + + Returns (analyzer, wh_q, e3_q, wh_reactive_comp, e3_reactive_comp). + All are None on load failure. + """ + global _protac_analyzer_state, _WARHEAD_PAT, _E3_PAT + if _protac_analyzer_state is not None: + s = _protac_analyzer_state + return s["analyzer"], s["wh_q"], s["e3_q"], s["wh_reactive_comp"], s["e3_reactive_comp"] + try: + sys.path.insert(0, str(_SRC_DEFAULT / "classifier")) + sys.path.insert(0, str(_SRC_DEFAULT / "protac")) + import importlib as _il + from protac_analyzer import PROTACAnalyzer + _pmod = _il.import_module(_PROTAC_MODULE) + WARHEAD_MOL = _pmod.WARHEAD_MOL + E3_MOL = _pmod.E3_MOL + WARHEAD_SMILES = _pmod.WARHEAD_SMILES + E3_SMILES = _pmod.E3_SMILES + wh_rxn_smarts = _pmod.WH_REACTIVE_SMARTS + e3_rxn_smarts = _pmod.E3_REACTIVE_SMARTS + # Update fallback patterns from module if provided + if hasattr(_pmod, 'WARHEAD_PAT') and _pmod.WARHEAD_PAT is not None: + _WARHEAD_PAT = _pmod.WARHEAD_PAT + if hasattr(_pmod, 'E3_PAT') and _pmod.E3_PAT is not None: + _E3_PAT = _pmod.E3_PAT + _COOH_OR_CHO = "[$([CX3](=[OX1])[OX2H1]),$([CX3H1](=[OX1]))]" + analyzer = PROTACAnalyzer( + warhead=WARHEAD_MOL, + e3=E3_MOL, + warhead_attachment_smarts=_COOH_OR_CHO, + e3_attachment_smarts=_COOH_OR_CHO, + ) + _wh_pat = Chem.MolFromSmarts(wh_rxn_smarts) + _e3_pat = Chem.MolFromSmarts(e3_rxn_smarts) + _protac_analyzer_state = { + "analyzer": analyzer, + "wh_q": Chem.MolFromSmiles(WARHEAD_SMILES), + "e3_q": Chem.MolFromSmiles(E3_SMILES), + "wh_reactive_comp": {m[0] for m in WARHEAD_MOL.GetSubstructMatches(_wh_pat)}, + "e3_reactive_comp": {m[0] for m in E3_MOL.GetSubstructMatches(_e3_pat)}, + } + print(f"[PROTACAnalyzer] loaded for {_PROTAC_MODULE} validity scoring") + except Exception as e: + print(f"[PROTACAnalyzer] could not load ({e}); falling back to substructure check", + file=sys.stderr) + _protac_analyzer_state = { + "analyzer": None, "wh_q": None, "e3_q": None, + "wh_reactive_comp": None, "e3_reactive_comp": None, + } + s = _protac_analyzer_state + return s["analyzer"], s["wh_q"], s["e3_q"], s["wh_reactive_comp"], s["e3_reactive_comp"] + + +def _extract_linker_from_protac(protac_mol, warhead_q, e3_q): + """Break assembled PROTAC into warhead / E3 / linker. + + Returns (linker_mol, n_interface_bonds, wh_match, e3_match) or (None, 0, None, None). + n_interface_bonds == 2 means the linker cleanly bridges both fragments. + wh_match / e3_match are the substructure match tuples needed for reactive-site checks. + """ + wh_match = protac_mol.GetSubstructMatch(warhead_q) + e3_match = protac_mol.GetSubstructMatch(e3_q) + if not wh_match or not e3_match: + return None, 0, None, None + lk_set = set(range(protac_mol.GetNumAtoms())) - set(wh_match) - set(e3_match) + if not lk_set: + return None, 0, wh_match, e3_match + bond_ids = [ + b.GetIdx() for b in protac_mol.GetBonds() + if (b.GetBeginAtomIdx() in lk_set) != (b.GetEndAtomIdx() in lk_set) + ] + if not bond_ids: + return None, 0, wh_match, e3_match + try: + break_mol = Chem.FragmentOnBonds(protac_mol, bond_ids, addDummies=False) + for frag in Chem.GetMolFrags(break_mol, asMols=True): + if frag.GetNumHeavyAtoms() == len(lk_set): + return frag, len(bond_ids), wh_match, e3_match + except Exception: + pass + return None, 0, wh_match, e3_match + + +def _check_reactive_attachment(protac_mol, wh_match, e3_match, + wh_reactive_comp, e3_reactive_comp): + """Verify each linker–fragment interface bond attaches at the correct reactive site. + + Maps wh_reactive_comp / e3_reactive_comp (indices in free component mols) into + PROTAC atom indices via the substructure matches, then checks that every interface + bond's fragment-side atom is one of those reactive atoms. + """ + lk_set = set(range(protac_mol.GetNumAtoms())) - set(wh_match) - set(e3_match) + wh_set = set(wh_match) + e3_set = set(e3_match) + wh_reactive = {wh_match[i] for i in wh_reactive_comp} + e3_reactive = {e3_match[i] for i in e3_reactive_comp} + + wh_ok = e3_ok = False + for b in protac_mol.GetBonds(): + s, e = b.GetBeginAtomIdx(), b.GetEndAtomIdx() + if (s in lk_set) == (e in lk_set): + continue + frag_atom = s if s not in lk_set else e + if frag_atom in wh_set: + wh_ok = wh_ok or (frag_atom in wh_reactive) + elif frag_atom in e3_set: + e3_ok = e3_ok or (frag_atom in e3_reactive) + return wh_ok and e3_ok + +_pk_scorer_cache = None + + +def _get_pk_scorer(): + global _pk_scorer_cache + if _pk_scorer_cache is not None: + return _pk_scorer_cache + try: + sys.path.insert(0, str(_SRC_DEFAULT / "classifier")) + sys.path.insert(0, str(_SRC_DEFAULT / "protac")) + import importlib as _il + from protac_classifier import EGFRPROPKScorer + _pmod = _il.import_module(_PROTAC_MODULE) + _Builder = _pmod.Builder + _MODEL_DIR = str(_SRC_DEFAULT / "propk" / "models") + _ATOM_DECODER = ["C", "N", "O", "F", "P", "S", "Cl", "Br", "I"] + scorer = EGFRPROPKScorer(_Builder(), _MODEL_DIR, _ATOM_DECODER) + _pk_scorer_cache = scorer + print("[EGFRPROPKScorer] loaded") + except Exception as e: + print(f"[EGFRPROPKScorer] could not load ({e})", file=sys.stderr) + _pk_scorer_cache = False + return _pk_scorer_cache + + +def _compute_pk_scores(df: pd.DataFrame) -> pd.DataFrame: + """Append EGFR-PROPK columns (T1/2, CL, Vss, composite) for the assembled + PROTAC. Only meaningful for ErlotinibVHL; caller gates on protac_module.""" + scorer = _get_pk_scorer() + pk_t_half, pk_cl, pk_vss, pk_score = [], [], [], [] + for _, row in df.iterrows(): + smi = row.get("protac_smiles") + if scorer and smi and str(smi) not in ("", "nan", "None"): + try: + mol = Chem.MolFromSmiles(str(smi)) + if mol is not None: + pk = scorer.predict_pk(mol) + pk_t_half.append(pk["t_half"]) + pk_cl.append(pk["cl"]) + pk_vss.append(pk["vss"]) + pk_score.append(pk["score"]) + continue + except Exception: + pass + pk_t_half.append(float("nan")) + pk_cl.append(float("nan")) + pk_vss.append(float("nan")) + pk_score.append(float("nan")) + df = df.copy() + df["pk_t_half"] = pk_t_half + df["pk_cl"] = pk_cl + df["pk_vss"] = pk_vss + df["pk_score"] = pk_score + return df + + +_training_smiles_cache: set | None = None + + +def _load_training_smiles() -> set: + global _training_smiles_cache + if _training_smiles_cache is None: + df = pd.read_csv(LINKER_CSV) + smiles = set() + for smi in df["Smiles"].dropna(): + mol = Chem.MolFromSmiles(smi) + if mol: + smiles.add(Chem.MolToSmiles(mol)) + _training_smiles_cache = smiles + print(f"Loaded {len(smiles)} training SMILES from linker.csv") + return _training_smiles_cache + + +def _canonicalize(smiles_series) -> list: + out = [] + for smi in smiles_series: + mol = Chem.MolFromSmiles(smi) + out.append(Chem.MolToSmiles(mol) if mol else None) + return [s for s in out if s] + + +# ── helpers ────────────────────────────────────────────────────────────────── + +# Lazy-loaded evaluate_linkers module — load once, reuse across all calls. +# Eliminates the ~30 sec subprocess startup × N calls = several minutes. +_eval_module_cache = None + +def _get_eval_module(): + global _eval_module_cache + if _eval_module_cache is None: + spec = importlib.util.spec_from_file_location("evaluate_linkers", EVAL_SCRIPT) + mod = importlib.util.module_from_spec(spec) + spec.loader.exec_module(mod) + _eval_module_cache = mod + return _eval_module_cache + + +def _call_evaluate_linkers(valid_smiles: list[str], label: str = "") -> pd.DataFrame: + """Run evaluate_linkers.evaluate() in-process (no subprocess overhead). + + Forwards the active _PROTAC_MODULE so the right warhead/E3 builder and + DegradMaster pocket+features are loaded. + """ + ev = _get_eval_module() + df = ev.evaluate(list(valid_smiles), sa_max=6.0, verbose=False, + protac_module=_PROTAC_MODULE) + return df + + +def _std_valid_count(smiles_iter) -> int: + """Count RDKit-parseable SMILES (no connectivity requirement). + + Disconnected fragments still count as parseable; the connectivity check + falls under AsmVal (a disconnected linker can never canonically attach). + """ + n = 0 + for smi in smiles_iter: + if not smi: + continue + if Chem.MolFromSmiles(str(smi)) is not None: + n += 1 + return n + + +def run_evaluate(summary_csv: Path) -> pd.DataFrame: + """Extract valid SMILES from a generation summary CSV, run evaluate_linkers, + return the per-molecule results DataFrame with uniqueness/novelty attached.""" + gen_df = pd.read_csv(summary_csv) + valid_smiles = list(gen_df[gen_df["valid"] == 1]["smiles"].dropna()) + n_total = len(gen_df) + n_valid = len(valid_smiles) + n_std_valid = _std_valid_count(gen_df["smiles"].fillna("")) + + train_smiles = _load_training_smiles() + canon = _canonicalize(valid_smiles) + unique_canon = set(canon) + n_unique = len(unique_canon) + n_in_train = len(unique_canon & train_smiles) + uniqueness = 100 * n_unique / n_valid if n_valid else 0.0 + novelty = 100 * (n_unique - n_in_train) / n_unique if n_unique else 0.0 + + df = _call_evaluate_linkers(valid_smiles, label=str(summary_csv)) + df["_n_total"] = n_total + df["_n_valid"] = n_valid + df["_n_std_valid"] = n_std_valid + df["_n_unique"] = n_unique + df["_uniqueness"] = uniqueness + df["_novelty"] = novelty + return df + + +def _read_smiles_file(smiles_path: Path): + """Read a SMILES text file. Returns (smiles_list, n_total_override). + + Lines starting with '#' are treated as comments and skipped, EXCEPT that + a line of the form '# n_total: N' encodes the true generation count + (e.g. including invalid SMILES that were dropped before saving). + """ + lines = Path(smiles_path).read_text().splitlines() + n_total_override = None + smiles = [] + for line in lines: + line = line.strip() + if not line: + continue + if line.startswith("#"): + if line.lower().startswith("# n_total:"): + try: + n_total_override = int(line.split(":", 1)[1].strip()) + except ValueError: + pass + else: + smiles.append(line) + return smiles, n_total_override + + +def _diversity_stats(valid_smiles: list[str]): + """Return (n_unique, uniqueness%, novelty%) over the canonical set.""" + n_valid = len(valid_smiles) + train_smiles = _load_training_smiles() + canon = _canonicalize(valid_smiles) + unique_canon = set(canon) + n_unique = len(unique_canon) + n_in_train = len(unique_canon & train_smiles) + uniqueness = 100 * n_unique / n_valid if n_valid else 0.0 + novelty = 100 * (n_unique - n_in_train) / n_unique if n_unique else 0.0 + return n_unique, uniqueness, novelty + + +def run_evaluate_smiles_file(smiles_path: Path) -> pd.DataFrame: + """Load SMILES from a plain text file (one per line), run evaluate_linkers, + and return the same per-molecule DataFrame as run_evaluate.""" + raw, n_total_override = _read_smiles_file(smiles_path) + valid_smiles = [s for s in raw if Chem.MolFromSmiles(s)] + n_total = n_total_override if n_total_override is not None else len(raw) + n_valid = len(valid_smiles) + n_std_valid = _std_valid_count(raw) + n_unique, uniqueness, novelty = _diversity_stats(valid_smiles) + + df = _call_evaluate_linkers(valid_smiles, label=str(smiles_path)) + df["_n_total"] = n_total + df["_n_valid"] = n_valid + df["_n_std_valid"] = n_std_valid + df["_n_unique"] = n_unique + df["_uniqueness"] = uniqueness + df["_novelty"] = novelty + return df + + +def _load_sascorer(): + _sa_path = os.path.join(RDConfig.RDContribDir, "SA_Score", "sascorer.py") + spec = importlib.util.spec_from_file_location("sascorer", _sa_path) + mod = importlib.util.module_from_spec(spec) + spec.loader.exec_module(mod) + return mod + + +_sascorer = None + +def _sa_score(mol): + global _sascorer + if _sascorer is None: + _sascorer = _load_sascorer() + return _sascorer.calculateScore(mol) + + +_ev_linkers_mod = None + +def _get_run_degrademaster(): + """Lazily import _run_degrademaster from evaluate_linkers.py.""" + global _ev_linkers_mod + if _ev_linkers_mod is None: + try: + spec = importlib.util.spec_from_file_location("evaluate_linkers", EVAL_SCRIPT) + mod = importlib.util.module_from_spec(spec) + spec.loader.exec_module(mod) + _ev_linkers_mod = mod + except Exception as e: + print(f"[DegradeMaster] could not load evaluate_linkers: {e}", file=sys.stderr) + _ev_linkers_mod = False + if not _ev_linkers_mod: + return None + return getattr(_ev_linkers_mod, "_run_degrademaster", None) + + +def run_evaluate_full_protac_file(smiles_path: Path) -> pd.DataFrame: + """Evaluate full assembled PROTAC SMILES (e.g. from LinkerNet) directly. + + Validity gate (all must pass): + 1. RDKit-parseable SMILES + 2. Warhead + E3 substructure match found (can extract linker) + 3. Exactly 2 linker–fragment interface bonds + 4. Each interface bond attaches at the correct reactive site: + warhead: piperazine NH (_NH_SMARTS) + E3: tert-leu NH2 (_NH2_SMARTS) + 5. PROTACAnalyzer hard constraints on the extracted linker (all except + attachment_sites, which is already verified by checks 3–4 above) + + SA and QED are computed on the extracted linker for a fair comparison with DeFoG. + MW/logP/TPSA/RotBonds and DegradeMaster are computed on the full PROTAC. + """ + raw, n_total_override = _read_smiles_file(smiles_path) + n_valid_all = len(raw) + n_total = n_total_override if n_total_override is not None else n_valid_all + n_std_valid = _std_valid_count(raw) + + dm_fn = _get_run_degrademaster() + analyzer, wh_q, e3_q, wh_reactive_comp, e3_reactive_comp = _get_protac_analyzer() + + valid_rows, valid_smiles = [], [] + for smi in raw: + mol = Chem.MolFromSmiles(smi) + if mol is None: + continue + if len(Chem.GetMolFrags(mol)) > 1: + continue # disconnected — counts as invalid toward n_total + + # Extract linker fragment from assembled PROTAC + linker_mol, n_iface, wh_match, e3_match = ( + _extract_linker_from_protac(mol, wh_q, e3_q) + if wh_q is not None else (None, 0, None, None) + ) + + # Validity: PROTACAnalyzer structural checks + reactive-site attachment check. + # attachment_sites is replaced by the more precise reactive-site check. + if (analyzer is not None and linker_mol is not None and n_iface >= 2 + and wh_reactive_comp is not None): + reactive_ok = _check_reactive_attachment( + mol, wh_match, e3_match, wh_reactive_comp, e3_reactive_comp) + checks = analyzer._run_checks(linker_mol) + checks.pop("attachment_sites") + is_assembled = int(reactive_ok and all(checks.values())) + else: + is_assembled = int( + mol.HasSubstructMatch(_WARHEAD_PAT) and mol.HasSubstructMatch(_E3_PAT) + ) + + # SA and QED on extracted linker (matches DeFoG metric); fall back to full mol + metric_mol = linker_mol if (linker_mol is not None and is_assembled) else mol + try: + sa = round(_sa_score(metric_mol), 2) + qed = round(rdkit_qed.qed(metric_mol), 3) + mw = round(Descriptors.MolWt(mol), 1) + logp = round(Descriptors.MolLogP(mol), 2) + tpsa = round(Descriptors.TPSA(mol), 1) + rotb = Descriptors.NumRotatableBonds(mol) + except Exception: + continue + canon = Chem.MolToSmiles(mol) + # DM-score every parseable+connected PROTAC, regardless of assembly_ok. + # We want DM scores for non-canonically-assembled outputs too (e.g., + # DiffPROTACs places the linker at a non-reactive site → assembly_ok=False + # but the SMILES is still a valid molecule the DM model can score). + # is_assembled stays as a separate signal for the validity-gate metric. + degrad = dm_fn(canon, _PROTAC_MODULE) if dm_fn else None + valid_smiles.append(canon) + # Descriptors (DM/SA/QED/MW/logP/TPSA/RotB) and the PK-window %s are gated + # by is_assembled — we only report functional-PROTAC stats. Non-assembled + # outputs still count toward Gen/StdVal/AsmVal but their descriptors are + # NaN'd out so window-% denominators reflect only assembled molecules. + nan = float("nan") + valid_rows.append({ + "smiles": canon, + "assembly_ok": is_assembled, + "protac_smiles": canon if is_assembled else None, + "linker_sa": sa if is_assembled else nan, + "linker_qed": qed if is_assembled else nan, + "protac_mw": mw if is_assembled else nan, + "protac_logp": logp if is_assembled else nan, + "protac_tpsa": tpsa if is_assembled else nan, + "protac_rotbonds": rotb if is_assembled else nan, + "degrad_prob": (degrad if degrad is not None else nan) if is_assembled else nan, + }) + + # n_valid = those passing ALL checks (reactive site + PROTACAnalyzer structural). + # This matches DeFoG's n_valid semantics (PROTACAnalyzer valid during generation). + n_valid = sum(1 for row in valid_rows if row["assembly_ok"]) + assembled_smiles = [row["smiles"] for row in valid_rows if row["assembly_ok"]] + n_unique, uniqueness, novelty = _diversity_stats(assembled_smiles) + + if not valid_rows: + df = pd.DataFrame(columns=[ + "smiles", "assembly_ok", "protac_smiles", "linker_sa", "linker_qed", + "protac_mw", "protac_logp", "protac_tpsa", "protac_rotbonds", "degrad_prob", + ]) + else: + df = pd.DataFrame(valid_rows) + df["_n_total"] = n_total + df["_n_valid"] = n_valid + df["_n_unique"] = n_unique + df["_uniqueness"] = uniqueness + df["_novelty"] = novelty + df.attrs.update(_n_total=n_total, _n_valid=n_valid, _n_std_valid=n_std_valid, + _n_unique=n_unique, _uniqueness=uniqueness, + _novelty=novelty) + return df + + +def batch_label(csv_path: Path) -> str: + """Turn 'defog_local_edit_20260424_003754_summary.csv' → BATCH_LABELS entry or timestamp.""" + stem = csv_path.stem + parts = stem.split("_") + for i, p in enumerate(parts): + if len(p) == 8 and p.isdigit(): + ts = "_".join(parts[i:i+2]) + return BATCH_LABELS.get(ts, ts) + return BATCH_LABELS.get(stem, stem) + + +# ── Diversity metrics ──────────────────────────────────────────────────────── +# (1) Intra-set: mean pairwise Tanimoto over generated outputs (lower = more diverse) +# (2) Training-set: max Tanimoto from each generated output to PROTAC-DB target+E3 +# training entries (lower = less memorization). 1 - this = "novelty distance." +_PROTACDB_BY_TARGET_CACHE: dict = {} +_TARGET_FILTER_BY_MODULE = { + "ErlotinibVHL": ("EGFR", "VHL"), + "BRD9VHL": ("BRD9", "VHL"), + "BRD4VHL": ("BRD4", "VHL"), + "KRASVHL": ("KRAS", "VHL"), + "ARCRBN": ("AR-V7", "CRBN"), + "ARCRBNv2": ("AR-V7", "CRBN"), + "BRD4CRBN": ("BRD4", "CRBN"), + "CDK6CRBN": ("CDK6", "CRBN"), +} + +def _load_protacdb_target_smiles(protac_module: str) -> list: + """Cache and return PROTAC-DB SMILES filtered by the active target+E3 pair.""" + if protac_module in _PROTACDB_BY_TARGET_CACHE: + return _PROTACDB_BY_TARGET_CACHE[protac_module] + filt = _TARGET_FILTER_BY_MODULE.get(protac_module) + if filt is None: + _PROTACDB_BY_TARGET_CACHE[protac_module] = [] + return [] + target, e3 = filt + name_json = Path(__file__).parent.parent / "src" / "degrademaster" / "data" / "PROTAC" / "name.json" + if not name_json.exists(): + _PROTACDB_BY_TARGET_CACHE[protac_module] = [] + return [] + import json as _json + with open(name_json) as f: + name = _json.load(f) + smis = [n["smiles"] for n in name.values() + if target in n.get("tar_path", "") and e3 in n.get("e3_ligase_path", "") + and "smiles" in n] + _PROTACDB_BY_TARGET_CACHE[protac_module] = smis + return smis + + +def _compute_diversity(df: pd.DataFrame, protac_module: str) -> dict: + """Compute (intra-set diversity, training-set similarity) for the assembled + PROTAC SMILES in df. Uses Morgan fingerprints (r=2, 2048 bits, Tanimoto). + For DeFoG runs we use df['protac_smiles']; for full-PROTAC baselines + df['smiles'] holds the assembled PROTAC directly.""" + from rdkit.Chem import AllChem + from rdkit.DataStructs import TanimotoSimilarity + + # Prefer protac_smiles (DeFoG runs); fall back to smiles (full-PROTAC baselines + # like LinkerNet/DiffPROTACs/DiffLinker, where protac_smiles may be all NaN + # if the analyzer's validity gate rejected the non-canonical chemistry). + smis = [] + if "protac_smiles" in df.columns: + smis = [s for s in df["protac_smiles"].dropna() if s] + if not smis and "smiles" in df.columns: + smis = [s for s in df["smiles"].dropna() if s] + fps = [] + for s in smis: + m = Chem.MolFromSmiles(s) + if m is None: continue + fps.append(AllChem.GetMorganFingerprintAsBitVect(m, 2, 2048)) + + out = { + "intra_diversity_mean": float("nan"), + "intra_diversity_max": float("nan"), + "train_sim_mean": float("nan"), + "train_sim_pct_ge_0_8": float("nan"), + "n_diversity_scored": len(fps), + } + if len(fps) < 2: + return out + + # 1. Intra-set pairwise Tanimoto (mean + max) + pairs = [] + for i in range(len(fps)): + for j in range(i + 1, len(fps)): + pairs.append(TanimotoSimilarity(fps[i], fps[j])) + out["intra_diversity_mean"] = float(np.mean(pairs)) + out["intra_diversity_max"] = float(max(pairs)) + + # 2. Max Tanimoto to PROTAC-DB target+E3 training entries. + # Cache training fingerprints across baseline calls within the same target run + # (saves ~100ms × 4 baselines for the FP rebuild). + global _PROTACDB_FP_CACHE + if '_PROTACDB_FP_CACHE' not in globals(): + _PROTACDB_FP_CACHE = {} + if protac_module in _PROTACDB_FP_CACHE: + train_fps = _PROTACDB_FP_CACHE[protac_module] + else: + train_smis = _load_protacdb_target_smiles(protac_module) + train_fps = [] + for s in train_smis: + m = Chem.MolFromSmiles(s) + if m is None: continue + train_fps.append(AllChem.GetMorganFingerprintAsBitVect(m, 2, 2048)) + _PROTACDB_FP_CACHE[protac_module] = train_fps + if train_fps: + max_sims = [max(TanimotoSimilarity(q, t) for t in train_fps) for q in fps] + out["train_sim_mean"] = float(np.mean(max_sims)) + out["train_sim_pct_ge_0_8"] = 100.0 * sum(1 for s in max_sims if s >= 0.8) / len(max_sims) + return out + + +def compute_stats(df: pd.DataFrame) -> dict: + def _meta(col): + if len(df) > 0 and col in df.columns: + return df[col].iloc[0] + return df.attrs.get(col, 0) + + n_total = _meta("_n_total") + n_valid = _meta("_n_valid") + n_std_valid = _meta("_n_std_valid") + assembled = df["assembly_ok"].sum() if "assembly_ok" in df.columns else 0 + + # Scores ≥ 0.99 are almost certainly OOD extrapolation artefacts (N-O bonds, + # exotic heterocycles absent from DegradMaster training data). Exclude them + # from the mean/std so the summary reflects calibrated predictions only. + # (0.99 chosen because real PROTAC-DB actives top out around 0.95 across + # tested target+E3 pairs; anything ≥0.99 is over the realistic ceiling.) + _DEGRAD_OOD_THRESHOLD = 0.99 + _scored_raw = df["degrad_prob"].dropna() if "degrad_prob" in df.columns else pd.Series([], dtype=float) + scored = _scored_raw[_scored_raw < _DEGRAD_OOD_THRESHOLD] + n_ood = int((_scored_raw >= _DEGRAD_OOD_THRESHOLD).sum()) + logp_in = df["protac_logp"].dropna() if "protac_logp" in df.columns else pd.Series([], dtype=float) + mw_in = df["protac_mw"].dropna() if "protac_mw" in df.columns else pd.Series([], dtype=float) + rot_in = df["protac_rotbonds"].dropna() if "protac_rotbonds" in df.columns else pd.Series([], dtype=float) + + # Windows match protac_classifier.py _PROPERTY_WINDOWS outer bounds (mean ± 2σ, PROTAC-DB). + # Ranges = PROTAC DB mean ± 1σ (logP: 5.0±2.4, MW: 940±168, RotB: 18.5±6.4). + _LOGP_LO, _LOGP_HI = 2.5, 7.4 + _MW_LO, _MW_HI = 771, 1108 + _ROT_LO, _ROT_HI = 12, 25 + + # All window/threshold percentages denominate over n_total so that + # molecules that failed assembly or scoring count as failures, not absences. + return { + "std_valid_rate": 100 * n_std_valid / n_total if n_total else 0, + "asm_valid_rate": 100 * n_valid / n_total if n_total else 0, + "assembly_rate": 100 * assembled / n_valid if n_valid else 0, + # SA score / QED: means over valid rows only (NaN rows auto-excluded) + "sa_mean": df["linker_sa"].dropna().mean() if "linker_sa" in df.columns else float("nan"), + "sa_std": df["linker_sa"].dropna().std() if "linker_sa" in df.columns else float("nan"), + "qed_mean": df["linker_qed"].dropna().mean() if "linker_qed" in df.columns else float("nan"), + "qed_std": df["linker_qed"].dropna().std() if "linker_qed" in df.columns else float("nan"), + # DegradeMaster: thresholds over count of scored (excludes OOD-flagged + NaN) + "degrad_mean": scored.mean() if len(scored) else float("nan"), + "degrad_std": scored.std() if len(scored) else float("nan"), + "degrad_ge03": 100 * (scored >= 0.3).sum() / len(scored) if len(scored) else 0, + "degrad_ge05": 100 * (scored >= 0.5).sum() / len(scored) if len(scored) else 0, + "degrad_ge07": 100 * (scored >= 0.7).sum() / len(scored) if len(scored) else 0, + "degrad_n_ood": n_ood, + # PK windows: % over the count of non-NaN values (not n_valid which gates by + # canonical-attachment validity — would give >100% for baselines whose metrics + # are computed even when non-canonically attached). + "logp_in_window_pct": 100 * logp_in.between(_LOGP_LO, _LOGP_HI).sum() / len(logp_in) if len(logp_in) else 0, + "logp_mean": logp_in.mean() if len(logp_in) else float("nan"), + "mw_in_window_pct": 100 * mw_in.between(_MW_LO, _MW_HI).sum() / len(mw_in) if len(mw_in) else 0, + "mw_mean": mw_in.mean() if len(mw_in) else float("nan"), + "rot_in_window_pct": 100 * rot_in.between(_ROT_LO, _ROT_HI).sum() / len(rot_in) if len(rot_in) else 0, + "n_scored": len(scored), + "n_total": n_total, + "n_valid": n_valid, + # EGFR-PROPK (Zhang et al. 2026) post-hoc PK predictions; only + # populated for ErlotinibVHL, NaN-filled otherwise. + "pk_t_half_mean": df["pk_t_half"].dropna().mean() if "pk_t_half" in df.columns else float("nan"), + "pk_t_half_std": df["pk_t_half"].dropna().std() if "pk_t_half" in df.columns else float("nan"), + "pk_cl_mean": df["pk_cl"].dropna().mean() if "pk_cl" in df.columns else float("nan"), + "pk_cl_std": df["pk_cl"].dropna().std() if "pk_cl" in df.columns else float("nan"), + "pk_vss_mean": df["pk_vss"].dropna().mean() if "pk_vss" in df.columns else float("nan"), + "pk_vss_std": df["pk_vss"].dropna().std() if "pk_vss" in df.columns else float("nan"), + "pk_score_mean": df["pk_score"].dropna().mean() if "pk_score" in df.columns else float("nan"), + "pk_n": df["pk_t_half"].dropna().shape[0] if "pk_t_half" in df.columns else 0, + # Diversity (all over n_valid, computed before dedup) + "uniqueness": _meta("_uniqueness"), + "novelty": _meta("_novelty"), + # Structural diversity (Morgan-FP Tanimoto): + # intra_diversity_mean: mean pairwise Tanimoto in generated set + # (LOWER = more chemically diverse outputs) + # train_sim_mean: mean (max sim to PROTAC-DB target+E3 training) + # (LOWER = less memorization of training data; 1 - x ≈ novelty distance) + # train_sim_pct_ge_0_8: % of outputs that are >0.80 Tanimoto-similar + # to a training entry — direct memorization indicator + **_compute_diversity(df, _PROTAC_MODULE), + } + + +# ── plotting ────────────────────────────────────────────────────────────────── + +def make_chart(labels: list[str], stats: list[dict], out_path: str | None): + n = len(labels) + x = np.arange(n) + colors = plt.cm.tab10(np.linspace(0, 0.7, n)) + + fig, axes = plt.subplots(3, 3, figsize=(14, 12)) + fig.suptitle("PROTAC Linker Batch Report", fontsize=14, fontweight="bold") + + def bar(ax, values, errs=None, title="", ylabel="", note="", ideal_dir="", color_bars=True): + bars = ax.bar(x, values, width=max(0.3, 0.6), color=colors if color_bars else "steelblue", + yerr=errs, capsize=4, error_kw={"linewidth": 1.2}) + ax.set_title(title, fontsize=10, fontweight="bold") + ax.set_ylabel(ylabel, fontsize=8) + ax.set_xticks(x) + ax.set_xticklabels(labels, rotation=30, ha="right", fontsize=7) + ax.yaxis.set_tick_params(labelsize=8) + if note: + ax.text(0.02, 0.97, note, transform=ax.transAxes, + fontsize=7, va="top", color="#555555", + bbox=dict(boxstyle="round,pad=0.2", fc="white", alpha=0.7)) + if ideal_dir: + ax.text(0.98, 0.97, ideal_dir, transform=ax.transAxes, + fontsize=8, va="top", ha="right", color="#1a6e1a" if "higher" in ideal_dir else "#8b0000", + fontweight="bold") + for bar_obj, val in zip(bars, values): + if not np.isnan(val): + ax.text(bar_obj.get_x() + bar_obj.get_width() / 2, + bar_obj.get_height() + (max(values) * 0.01 if max(values) > 0 else 0.01), + f"{val:.2f}", ha="center", va="bottom", fontsize=7) + + # 1. Standard Valid vs Assembly Valid + # Full-PROTAC baselines (LinkerNet/DiffPROTACs/DiffLinker) are already assembled; + # the strict assembly check falls through to a lax substructure-presence test, + # so reporting their rate is misleading. Suppress with NaN. + ax = axes[0, 0] + bw = 0.35 + _vrates = [ + ([s["std_valid_rate"] for s in stats], "#64B5F6", "Standard Valid\n(RDKit-parseable)"), + ([float("nan") if s.get("is_full_protac_baseline") else s["asm_valid_rate"] + for s in stats], "#1565C0", "Assembly Valid\n(all structural checks)"), + ] + for i, (vals, vc, vl) in enumerate(_vrates): + _offs = (i - 0.5) * bw + bars = ax.bar(x + _offs, vals, width=bw, color=vc, alpha=0.88, label=vl) + for b, v in zip(bars, vals): + if not np.isnan(v): + ax.text(b.get_x() + b.get_width() / 2, + b.get_height() + (max(vals) * 0.01 if max(vals) > 0 else 0.5), + f"{v:.0f}%", ha="center", va="bottom", fontsize=6) + ax.set_title("Validity Rate (%)", fontsize=10, fontweight="bold") + ax.set_ylabel("% of generated samples", fontsize=8) + ax.set_xticks(x); ax.set_xticklabels(labels, rotation=30, ha="right", fontsize=7) + ax.yaxis.set_tick_params(labelsize=8) + ax.set_ylim(0, 120) + ax.legend(fontsize=7) + ax.text(0.98, 0.97, "↑ higher better", transform=ax.transAxes, + fontsize=8, va="top", ha="right", color="#1a6e1a", fontweight="bold") + + # 2. SA score (lower = better) + bar(axes[0, 1], + [s["sa_mean"] for s in stats], + errs=[s["sa_std"] for s in stats], + title="Linker SA Score (mean ± std)", + ylabel="SA score", + note="1=easy, 10=hard to synthesise", + ideal_dir="↓ lower better") + axes[0, 1].set_ylim(0, max(s["sa_mean"] + s["sa_std"] for s in stats) * 1.2) + axes[0, 1].axhline(6, color="red", linestyle="--", linewidth=0.8, label="hard cutoff (6)") + axes[0, 1].legend(fontsize=7) + + # 3. QED (higher = better) + bar(axes[0, 2], + [s["qed_mean"] for s in stats], + errs=[s["qed_std"] for s in stats], + title="Linker QED (mean ± std)", + ylabel="QED (0–1)", + note="drug-likeness score", + ideal_dir="↑ higher better") + axes[0, 2].set_ylim(0, 1.0) + + # 4. DegradeMaster prob (higher = better) + bar(axes[1, 0], + [s["degrad_mean"] for s in stats], + errs=[s["degrad_std"] for s in stats], + title="DegradeMaster Prob (mean ± std)", + ylabel="degradation probability (0–1)", + note="GCN; EGFR L858R + VHL\nactive ref mean ≈ 0.37", + ideal_dir="↑ higher better") + axes[1, 0].set_ylim(0, 1.0) + axes[1, 0].axhline(0.3, color="orange", linestyle="--", linewidth=0.8, label="≥0.3 active") + axes[1, 0].axhline(0.5, color="red", linestyle="--", linewidth=0.8, label="≥0.5 confident") + axes[1, 0].legend(fontsize=7) + + # 5. % degrad_prob >= threshold (stacked-style grouped bar) + ax = axes[1, 1] + bw = 0.25 + offsets = [-bw, 0, bw] + thresh_labels = ["≥0.3", "≥0.5", "≥0.7"] + thresh_colors = ["#f0a500", "#e05c00", "#b00000"] + thresh_keys = ["degrad_ge03", "degrad_ge05", "degrad_ge07"] + for i, (k, tc, tl) in enumerate(zip(thresh_keys, thresh_colors, thresh_labels)): + vals = [s[k] for s in stats] + bars = ax.bar(x + offsets[i], vals, width=bw, color=tc, alpha=0.85, label=tl) + for b, v in zip(bars, vals): + ax.text(b.get_x() + b.get_width()/2, b.get_height() + 0.5, + f"{v:.0f}%", ha="center", va="bottom", fontsize=6) + ax.set_title("% Assembled PROTACs ≥ Degrad Threshold", fontsize=10, fontweight="bold") + ax.set_ylabel("% of scored compounds") + ax.set_xticks(x); ax.set_xticklabels(labels, rotation=30, ha="right", fontsize=7) + ax.set_ylim(0, 115) + ax.legend(fontsize=7, title="threshold", title_fontsize=7) + ax.text(0.98, 0.97, "↑ higher better", transform=ax.transAxes, + fontsize=8, va="top", ha="right", color="#1a6e1a", fontweight="bold") + + # 6. PK window pass rates + ax = axes[1, 2] + bw = 0.25 + offsets = [-bw, 0, bw] + pk_labels = ["logP [2.5,7.4]", "MW [771,1108]", "RotBonds [12,25]"] + pk_keys = ["logp_in_window_pct", "mw_in_window_pct", "rot_in_window_pct"] + pk_colors = ["#2196F3", "#4CAF50", "#9C27B0"] + for i, (k, pc, pl) in enumerate(zip(pk_keys, pk_colors, pk_labels)): + vals = [s[k] for s in stats] + bars = ax.bar(x + offsets[i], vals, width=bw, color=pc, alpha=0.85, label=pl) + for b, v in zip(bars, vals): + ax.text(b.get_x() + b.get_width()/2, b.get_height() + 0.5, + f"{v:.0f}%", ha="center", va="bottom", fontsize=6) + ax.set_title("PROTAC PK Window Pass Rates", fontsize=10, fontweight="bold") + ax.set_ylabel("% of assembled PROTACs in window") + ax.set_xticks(x); ax.set_xticklabels(labels, rotation=30, ha="right", fontsize=7) + ax.set_ylim(0, 115) + ax.legend(fontsize=7) + ax.text(0.98, 0.97, "↑ higher better", transform=ax.transAxes, + fontsize=8, va="top", ha="right", color="#1a6e1a", fontweight="bold") + + # 7. Uniqueness / Novelty + ax = axes[2, 0] + bw = 0.3 + offsets = [-bw/2, bw/2] + div_labels = ["Uniqueness", "Novelty"] + div_keys = ["uniqueness", "novelty"] + div_colors = ["#00897B", "#1E88E5"] + div_notes = ["↑ no duplicates", "↑ not in train set"] + for i, (k, dc, dl) in enumerate(zip(div_keys, div_colors, div_labels)): + vals = [s[k] for s in stats] + bars = ax.bar(x + offsets[i], vals, width=bw, color=dc, alpha=0.85, label=f"{dl} ({div_notes[i]})") + for b, v in zip(bars, vals): + ax.text(b.get_x() + b.get_width()/2, b.get_height() + 0.5, + f"{v:.0f}%", ha="center", va="bottom", fontsize=6) + ax.set_title("Diversity Metrics (% of unique valid)", fontsize=10, fontweight="bold") + ax.set_ylabel("% of unique valid linkers") + ax.set_xticks(x); ax.set_xticklabels(labels, rotation=30, ha="right", fontsize=7) + ax.set_ylim(0, 115) + ax.legend(fontsize=7) + + axes[2, 1].set_visible(False) + axes[2, 2].set_visible(False) + + plt.tight_layout() + + if out_path: + plt.savefig(out_path, dpi=150, bbox_inches="tight") + print(f"Chart saved to {out_path}") + else: + plt.show() + + +# ── main ────────────────────────────────────────────────────────────────────── + +def _print_stats(s: dict): + print(f" Generated / Std Valid / Asm Valid : {s['n_total']} / {round(s['std_valid_rate']*s['n_total']/100)} / {s['n_valid']}") + print(f" Standard valid rate (↑) : {s['std_valid_rate']:.1f}% (RDKit-parseable SMILES)") + print(f" Assembly valid rate (↑) : {s['asm_valid_rate']:.1f}% (canonical attachment + analyzer pass)") + print(f" SA score (↓ lower better) : {s['sa_mean']:.2f} ± {s['sa_std']:.2f}") + print(f" QED (↑ higher better) : {s['qed_mean']:.3f} ± {s['qed_std']:.3f}") + ood_note = f" ({s['degrad_n_ood']} OOD-flagged ≥0.99 excluded)" if s.get('degrad_n_ood') else "" + print(f" DegradMaster prob (↑ higher) : {s['degrad_mean']:.3f} ± {s['degrad_std']:.3f}{ood_note}") + print(f" ≥ 0.3: {s['degrad_ge03']:.1f}% ≥ 0.5: {s['degrad_ge05']:.1f}% ≥ 0.7: {s['degrad_ge07']:.1f}%") + print(f" PROTAC logP in [2.5,7.4] (↑) : {s['logp_in_window_pct']:.1f}% (mean {s['logp_mean']:.2f})") + print(f" PROTAC MW in [771,1108] (↑) : {s['mw_in_window_pct']:.1f}% (mean {s['mw_mean']:.0f} Da)") + print(f" PROTAC RotB in [12,25] (↑) : {s['rot_in_window_pct']:.1f}%") + # EGFR-PROPK predictions (only populated for EGFR-VHL target) + if s.get('pk_n', 0) > 0: + print(f" EGFR-PROPK T½ (↑) : {s['pk_t_half_mean']:.2f} ± {s['pk_t_half_std']:.2f} (n={s['pk_n']}, raw)") + print(f" EGFR-PROPK CL (↓) : {s['pk_cl_mean']:.2f} ± {s['pk_cl_std']:.2f} (raw)") + print(f" EGFR-PROPK Vss : {s['pk_vss_mean']:.2f} ± {s['pk_vss_std']:.2f} (raw)") + print(f" EGFR-PROPK score (σ(T½)−σ(CL)) (↑): {s['pk_score_mean']:.3f}") + print(f" Uniqueness (↑ higher better) : {s['uniqueness']:.1f}%") + print(f" Novelty (↑ higher better) : {s['novelty']:.1f}% (not in training set)") + # Structural diversity (Morgan FP / Tanimoto) + nd = s.get('n_diversity_scored', 0) + if nd >= 2: + intra = s['intra_diversity_mean'] + train_sim = s['train_sim_mean'] + memo_pct = s['train_sim_pct_ge_0_8'] + print(f" Intra-set diversity (↓ lower=more diverse): mean Tanimoto = {intra:.3f} (n={nd} pairs, max={s['intra_diversity_max']:.3f})") + if not np.isnan(train_sim): + print(f" Memorization (↓ lower=less memorized) : mean max-Tanimoto to PROTAC-DB target+E3 = {train_sim:.3f}") + print(f" {memo_pct:.1f}% of outputs are >0.80 Tanimoto-similar to a training entry (memorized)") + + +def main(): + parser = argparse.ArgumentParser(description="Batch report for generated PROTAC linkers") + parser.add_argument("csvs", nargs="*", help="Generation summary CSV file(s) (*_summary.csv)") + parser.add_argument("--out", default=None, help="Save chart to this path (PNG/PDF). Default: display.") + parser.add_argument( + "--baseline", action="append", default=[], metavar="LABEL:PATH", + help="Named baseline from a plain linker SMILES .txt file. " + "Format: 'DeLinker:/path/to/smiles.txt'. Repeatable.", + ) + parser.add_argument( + "--protac-baseline", action="append", default=[], metavar="LABEL:PATH", + dest="protac_baseline", + help="Named baseline from a full assembled PROTAC SMILES .txt file " + "(e.g. DRlinker output). Evaluated directly without assembly. " + "Format: 'DRlinker:/path/to/smiles.txt'. Repeatable.", + ) + parser.add_argument( + "--protac-module", default=None, dest="protac_module", + help="Builder module name under MoCA/smiles/protac/ " + "(e.g. ErlotinibVHL, ARCRBN). Overrides _PROTAC_MODULE constant.", + ) + args = parser.parse_args() + + # Apply protac module selection before any lazy-loads + if args.protac_module: + global _PROTAC_MODULE + _PROTAC_MODULE = args.protac_module + + # Resolve which DeFoG batch CSVs to process (CLI takes priority over in-file constants) + if args.csvs: + csv_paths = [Path(p) for p in args.csvs] + elif BATCH_FOLDER: + csv_paths = sorted(Path(BATCH_FOLDER).glob("*_summary.csv")) + elif BATCH_CSVS: + csv_paths = [Path(p) for p in BATCH_CSVS] + else: + csv_paths = [] + + # Merge BASELINES constant with --baseline CLI args (CLI appends on top) + baselines: dict[str, str] = dict(BASELINES) + for spec in args.baseline: + if ":" not in spec: + parser.error(f"--baseline must be LABEL:PATH, got: {spec!r}") + lbl, path = spec.split(":", 1) + baselines[lbl] = path + + # Pick per-target baseline set based on the active protac-module. + # Falls back to the legacy AR-CRBN set if the module name isn't registered. + _module_baselines = PROTAC_BASELINES_BY_MODULE.get(_PROTAC_MODULE, PROTAC_BASELINES) + protac_baselines: dict[str, str] = dict(_module_baselines) + for spec in args.protac_baseline: + if ":" not in spec: + parser.error(f"--protac-baseline must be LABEL:PATH, got: {spec!r}") + lbl, path = spec.split(":", 1) + protac_baselines[lbl] = path + + if not csv_paths and not baselines and not protac_baselines: + parser.error( + "Provide CSV paths on the command line, set BATCH_FOLDER / BATCH_CSVS, " + "or add entries to BASELINES / PROTAC_BASELINES at the top of the file." + ) + + out_path = args.out or CHART_OUT + + labels, all_stats = [], [] + + for csv_path in sorted(csv_paths): + csv_path = Path(csv_path) + label = batch_label(csv_path) + print(f"\n{'='*60}") + print(f"Batch: {label} ({csv_path.name})") + print(f"{'='*60}") + + df = run_evaluate(csv_path) + if _PROTAC_MODULE == "ErlotinibVHL": + df = _compute_pk_scores(df) + s = compute_stats(df) + labels.append(label) + all_stats.append(s) + _print_stats(s) + + for label, smiles_path in baselines.items(): + p = Path(smiles_path) + print(f"\n{'='*60}") + print(f"Baseline: {label} ({p.name})") + print(f"{'='*60}") + + df = run_evaluate_smiles_file(p) + if _PROTAC_MODULE == "ErlotinibVHL": + df = _compute_pk_scores(df) + s = compute_stats(df) + labels.append(label) + all_stats.append(s) + _print_stats(s) + + for label, smiles_path in protac_baselines.items(): + p = Path(smiles_path) + print(f"\n{'='*60}") + print(f"PROTAC Baseline: {label} ({p.name})") + print(f"{'='*60}") + + df = run_evaluate_full_protac_file(p) + if _PROTAC_MODULE == "ErlotinibVHL": + df = _compute_pk_scores(df) + s = compute_stats(df) + # Full-PROTAC baselines are already assembled; the strict assembly check + # silently falls back to a lax substructure-presence test, so the rate is + # not directly comparable to MoCA's. Suppress it from the report. + s["is_full_protac_baseline"] = True + labels.append(label) + all_stats.append(s) + _print_stats(s) + + make_chart(labels, all_stats, out_path) + + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/scripts/evaluate_linkers.py b/CupOFMoCA-PROTAC/scripts/evaluate_linkers.py new file mode 100644 index 0000000000000000000000000000000000000000..2e5fa8e06fcaf430bf2645ee4a21bfa44e150d3a --- /dev/null +++ b/CupOFMoCA-PROTAC/scripts/evaluate_linkers.py @@ -0,0 +1,603 @@ +#!/usr/bin/env python3 +""" +evaluate_linkers.py + +Evaluate generated PROTAC linkers. The warhead/E3 pair is selected by +--protac-module (defaults to ErlotinibVHL = EGFR-VHL). Supported modules: + ErlotinibVHL — EGFR (gefitinib-piperazine) + VHL (VH032) + BRD9VHL — BRD9 (BI-7273-piperazine) + VHL (VH032) + KRASVHL — KRAS (ACBI3-diazepane) + VHL (VH032) + BRD4VHL, ARCRBN — other registered modules (no DegradeMaster scoring) + +For each generated SMILES: + 1. Skip chemically invalid molecules (all further steps on valid only) + 2. Run PROTACAnalyzer hard constraints (attachment sites, atom count, + ring closure, SA score, assembled PROTAC MW) + 3. Attempt PROTAC assembly (warhead + linker + E3) + 4. Compute linker properties: SA score, QED, MW, logP, TPSA, HBD/HBA, rotbonds + 5. Compute assembled PROTAC PK properties + 6. Run DegradeMaster GCN model (ABILiLab/DegradeMaster) on the assembled + PROTAC to predict degradation probability. Target/E3 pocket graphs and + 30-d feature vectors are dispatched per --protac-module: + ErlotinibVHL → EGFR L858R pocket (2ITY), egfr_target_feature.npy + BRD9VHL → BRD9 pocket (case_study_1), brd9_target_feature.npy + KRASVHL → KRAS WT pocket (P01116 + ACBI3), krasvhl_target_feature.npy + E3 pocket = VHL (P40337) for all three; E3 feature = vhl_e3_feature_egfr.npy + (verified bit-identical across case_study_1 and case_study_2 entries). + 7. Print per-molecule table + aggregate summary + +Usage: + python evaluate_linkers.py path/to/final_smiles.txt + python evaluate_linkers.py path/to/final_smiles.txt --out results.csv + python evaluate_linkers.py path/to/final_smiles.txt --sa-max 5.0 + python evaluate_linkers.py path/to/final_smiles.txt --protac-module BRD9VHL +""" + +import argparse +import importlib.util +import os +import sys +from pathlib import Path + +import numpy as np +import pandas as pd +import torch +from rdkit import Chem, RDConfig, RDLogger +from rdkit.Chem import Descriptors, MACCSkeys, QED, rdMolDescriptors + +RDLogger.DisableLog("rdApp.*") + +# Resolve src/ paths. +_REPO_ROOT = Path(__file__).parent.parent +_SRC = _REPO_ROOT / "src" +sys.path.insert(0, str(_SRC / "classifier")) +sys.path.insert(0, str(_SRC / "protac")) +_DM_ROOT = _SRC / "degrademaster" + +# SA scorer from RDKit contrib +_sa_path = os.path.join(RDConfig.RDContribDir, "SA_Score", "sascorer.py") +_spec = importlib.util.spec_from_file_location("sascorer", _sa_path) +sascorer = importlib.util.module_from_spec(_spec) +_spec.loader.exec_module(sascorer) + + +# --------------------------------------------------------------------------- +# DegradeMaster integration +# --------------------------------------------------------------------------- + +# Periodic table in order (118 elements) — must match DegradeMaster ATOMS list +_DM_ATOMS = [ + 'H', 'He', + 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', + 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', + 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', + 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', + 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', + 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', + 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', + 'Ho', 'Er', 'Tm', 'Yb', 'Lu', + 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', + 'Po', 'At', 'Rn', + 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', + 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', + 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', + 'Lv', 'Ts', 'Og', +] + +_DM_BOND_MAP = { + Chem.BondType.SINGLE: 1, + Chem.BondType.DOUBLE: 2, + Chem.BondType.TRIPLE: 3, + Chem.BondType.AROMATIC: 4, +} + +# SMARTS for amide bonds — matched before H addition, converted to type 5 +# to match mol2 file convention used during DegradeMaster training. +_AMIDE_PAT = Chem.MolFromSmarts('[NX3;H0,H1,H2][CX3](=[OX1])') + +_dm_cache: dict = {} # lazy-loaded singleton keyed by str(_DM_ROOT) + + +def _dm_smiles_to_graph(smi: str): + """Convert PROTAC SMILES to a PyG Data graph matching DegradeMaster's + training format: explicit H atoms, amide bonds as type 5.""" + from torch_geometric.data import Data + mol = Chem.MolFromSmiles(smi) + if mol is None: + return None + # Identify amide bonds (N-C=O) before H addition (atom indices stable here) + amide_bonds = { + (min(m[0], m[1]), max(m[0], m[1])) + for m in mol.GetSubstructMatches(_AMIDE_PAT) + } + mol = Chem.AddHs(mol) + atoms = [ + _DM_ATOMS.index(a.GetSymbol()) if a.GetSymbol() in _DM_ATOMS else len(_DM_ATOMS) + for a in mol.GetAtoms() + ] + e1, e2, ea = [], [], [] + for bond in mol.GetBonds(): + i, j = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() + bt = _DM_BOND_MAP.get(bond.GetBondType(), 1) + if (min(i, j), max(i, j)) in amide_bonds: + bt = 5 # amide bond type as in mol2 training data + e1.append(i); e2.append(j); ea.append(bt) + return Data( + x=torch.tensor(atoms), + edge_index=torch.tensor([e1 + e2, e2 + e1]), + edge_attr=torch.tensor(ea + ea), + ) + + +def _dm_extract_graph(data, slices, idx: int): + """Extract single graph entry from an InMemoryDataset collated tensor.""" + from torch_geometric.data import Data + xs, xe = slices['x'][idx].item(), slices['x'][idx + 1].item() + es, ee = slices['edge_index'][idx].item(), slices['edge_index'][idx + 1].item() + eas, eae = slices['edge_attr'][idx].item(), slices['edge_attr'][idx + 1].item() + return Data( + x=data.x[xs:xe], + edge_index=data.edge_index[:, es:ee], + edge_attr=data.edge_attr[eas:eae], + ) + + +# Per-target DegradeMaster wiring. Each entry maps a protac-module name to +# the target pocket graph + 30-d feature vector. E3 pocket and E3 feature are +# shared (VHL VH032 across all three modules). +# pocket_graph_file — torch.save'd Data object, atoms in periodic-table index +# target_feature_file — np.save'd (30,) float64 vector +# notes — human-readable description for the run summary +_DM_TARGETS = { + "ErlotinibVHL": { + "pocket_graph_file": "egfr_pocket_graph.pt", + "target_feature_file": "egfr_target_feature.npy", + "e3_pocket_source": ("processed_slot", "ligase_pocket.pt", 0), # VHL slot 0 + "e3_feature_file": "vhl_e3_feature_egfr.npy", + "notes": "EGFR L858R pocket (PDB 2ITY); E3=VHL; training-set features", + }, + "BRD9VHL": { + "pocket_graph_file": "brd9_pocket_graph.pt", + "target_feature_file": "brd9_target_feature.npy", + "e3_pocket_source": ("processed_slot", "ligase_pocket.pt", 0), # VHL + "e3_feature_file": "vhl_e3_feature_egfr.npy", + "notes": "BRD9 pocket (case_study_1, BRD9_Q9H8M2); E3=VHL; " + "target_feature_case1[0]", + }, + "ARCRBNv2": { + "pocket_graph_file": "arcrbn_pocket_graph.pt", # AR LBD (1E3G + R18) + "target_feature_file": "arcrbn_target_feature.npy", # PROTAC-DB AR-V7+CRBN row + "e3_pocket_source": ("file", "crbn_pocket_graph.pt"), # CRBN (4TZ4 + LVY) + "e3_feature_file": "crbn_e3_feature.npy", # PROTAC-DB CRBN feature + "notes": "AR LBD pocket (1E3G + R1881 ligand); E3=CRBN (4TZ4 + lenalidomide); " + "AR/CRBN features from PROTAC-DB AR-V7+CRBN row", + }, + "BRD4CRBN": { + "pocket_graph_file": "brd4_pocket_graph.pt", # BRD4 (BRD4_O60885 + smina) + "target_feature_file": "brd4crbn_target_feature.npy", # PROTAC-DB BRD4+CRBN row + "e3_pocket_source": ("file", "crbn_pocket_graph.pt"), # CRBN (4TZ4 + LVY) + "e3_feature_file": "crbn_e3_feature.npy", # PROTAC-DB CRBN feature + "notes": "BRD4 pocket (BRD4_O60885 + smina-docked warhead); E3=CRBN (4TZ4 + " + "lenalidomide); BRD4/CRBN features from PROTAC-DB BRD4+CRBN row", + }, + "CDK6CRBN": { + "pocket_graph_file": "cdk6crbn_pocket_graph.pt", # CDK6 (5L2I + LQQ palbociclib) + "target_feature_file": "cdk6crbn_target_feature.npy", # PROTAC-DB CDK6+CRBN row + "e3_pocket_source": ("file", "crbn_pocket_graph.pt"), # CRBN (4TZ4 + LVY) + "e3_feature_file": "crbn_e3_feature.npy", # PROTAC-DB CRBN feature + "notes": "CDK6 pocket (5L2I + LQQ palbociclib-class ligand); E3=CRBN (4TZ4 + " + "lenalidomide); CDK6/CRBN features from PROTAC-DB CDK6+CRBN row. " + "Uses cooh (diacid) linker chemistry — same as BRD9-VHL.", + }, + # BRD4VHL — pocket+features are wired (brd4_pocket_graph.pt, + # brd4_target_feature.npy) but the published case-study checkpoint + # saturates at ≥0.99 on 44% of generated linkers (vs 4% on real + # PROTAC-DB BRD4+VHL actives), so DM scores on generated PROTACs + # are OOD-overconfident and not trustworthy. Re-enable here if a + # checkpoint trained on broader data becomes available. + # + # KRASVHL — same: krasvhl_pocket_graph.pt and krasvhl_target_feature.npy + # exist, but the case-study checkpoint collapses to exactly 0.000 on + # all KRAS features (verified across all 18 case_study_2 entries). + # + # ARCRBN (v1) — original, OOD-broken. Use ARCRBNv2 instead. +} + + +def _load_degrademaster(protac_module: str = "ErlotinibVHL"): + """Load DegradeMaster model and per-target pocket data (lazy, cached). + + Returns (model, e3_graph, target_graph, e3_feat, tar_feat, notes) + or None if the target is unsupported / data files are missing. + """ + key = (str(_DM_ROOT), protac_module) + if key in _dm_cache: + return _dm_cache[key] + + if not _DM_ROOT.exists(): + return None + + target_cfg = _DM_TARGETS.get(protac_module) + if target_cfg is None: + # Unsupported module — emit once, cache the negative result. + print(f"[DegradeMaster] no DegradeMaster wiring for protac module " + f"'{protac_module}' — skipping model", file=sys.stderr) + _dm_cache[key] = None + return None + + # Import DegradeMaster model module + dm_model_path = _DM_ROOT / "model.py" + try: + _spec2 = importlib.util.spec_from_file_location("dm_model", dm_model_path) + dm_model_mod = importlib.util.module_from_spec(_spec2) + _spec2.loader.exec_module(dm_model_mod) + except Exception as exc: + print(f"[DegradeMaster] failed to load model.py: {exc} — skipping model", file=sys.stderr) + _dm_cache[key] = None + return None + GraphConv = dm_model_mod.GraphConv + ProtacModel = dm_model_mod.ProtacModel + + # Pocket graphs and features: + # Target pocket — pre-built per-target .pt under data/case_study/ + # Target feature — per-target .npy (30-d), built from DegradeMaster's + # case_study features (one row per target). + # E3 pocket — dispatched per target_cfg["e3_pocket_source"]: + # ("processed_slot", file.pt, idx) → slot from a + # processed/ collated InMemoryDataset + # ("file", filename.pt) → standalone .pt file + # E3 feature vec — per-target file (vhl_e3_feature_egfr.npy is the + # canonical VHL feature; CRBN targets use a different + # .npy extracted from PROTAC-DB). + cs_proc = _DM_ROOT / "data" / "case_study" / "processed" + cs_data = _DM_ROOT / "data" / "case_study" + try: + # E3 pocket dispatch + e3_src = target_cfg["e3_pocket_source"] + if e3_src[0] == "processed_slot": + _, fname, idx = e3_src + lp_data, lp_slices = torch.load(cs_proc / fname, weights_only=False) + e3_graph = _dm_extract_graph(lp_data, lp_slices, idx) + elif e3_src[0] == "file": + _, fname = e3_src + e3_graph = torch.load(cs_data / fname, weights_only=False) + else: + raise ValueError(f"unknown e3_pocket_source kind: {e3_src[0]}") + + target_graph = torch.load(cs_data / target_cfg["pocket_graph_file"], + weights_only=False) + tar_feat = np.load(cs_data / target_cfg["target_feature_file"], allow_pickle=True) + e3_feat = np.load(cs_data / target_cfg["e3_feature_file"], allow_pickle=True) + except FileNotFoundError as exc: + print(f"[DegradeMaster] missing data file for {protac_module}: {exc} " + f"— skipping model", file=sys.stderr) + _dm_cache[key] = None + return None + + # Build GCN model (checkpoint/1000 uses GCN with hidden_size=128) + prot_gcn = GraphConv(num_embeddings=118, graph_dim=167, hidden_size=128) + lig_gcn = GraphConv(num_embeddings=118, graph_dim=30, hidden_size=128) + tar_gcn = GraphConv(num_embeddings=118, graph_dim=30, hidden_size=128) + model = ProtacModel(prot_gcn, lig_gcn, tar_gcn, 128) + + ckpt_path = _DM_ROOT / "checkpoint" / "1000" / "model_for_case_study.pth" + ckpt = torch.load(ckpt_path, map_location="cpu") + model.load_state_dict(ckpt["OurModel"]) + model.eval() + + result = (model, e3_graph, target_graph, e3_feat, tar_feat, target_cfg["notes"]) + _dm_cache[key] = result + return result + + +def _run_degrademaster(protac_smi: str, + protac_module: str = "ErlotinibVHL") -> "float | None": + """Return DegradeMaster degradation probability (0–1) for an assembled + PROTAC SMILES, or None if the model is unavailable or SMILES is invalid.""" + dm = _load_degrademaster(protac_module) + if dm is None: + return None + + from torch_geometric.data import Batch + + model, e3_graph, target_graph, e3_feat, tar_feat, _ = dm + + pg = _dm_smiles_to_graph(protac_smi) + if pg is None: + return None + + maccs = np.array(MACCSkeys.GenMACCSKeys(Chem.MolFromSmiles(protac_smi)), dtype=np.float32) + feat = torch.tensor( + np.concatenate([maccs, tar_feat, e3_feat]).astype(np.float32) + ).unsqueeze(0) # (1, 227) + + with torch.no_grad(): + logits, _ = model( + Batch.from_data_list([pg]), + Batch.from_data_list([e3_graph]), + Batch.from_data_list([target_graph]), + feat, + ) + prob = torch.softmax(logits, dim=-1) + return float(prob[0, 1].item()) + + +# --------------------------------------------------------------------------- +# Property helpers +# --------------------------------------------------------------------------- + +def linker_props(mol: Chem.Mol) -> dict: + return { + "linker_mw": round(Descriptors.MolWt(mol), 1), + "linker_logp": round(Descriptors.MolLogP(mol), 2), + "linker_tpsa": round(Descriptors.TPSA(mol), 1), + "linker_hbd": Descriptors.NumHDonors(mol), + "linker_hba": Descriptors.NumHAcceptors(mol), + "linker_rotbonds": Descriptors.NumRotatableBonds(mol), + "linker_rings": rdMolDescriptors.CalcNumRings(mol), + "linker_hac": mol.GetNumHeavyAtoms(), + "linker_sa": round(sascorer.calculateScore(mol), 2), + "linker_qed": round(QED.qed(mol), 3), + } + + +def protac_props(mol: Chem.Mol) -> dict: + mw = Descriptors.MolWt(mol) + logp = Descriptors.MolLogP(mol) + hbd = Descriptors.NumHDonors(mol) + hba = Descriptors.NumHAcceptors(mol) + return { + "protac_mw": round(mw, 1), + "protac_logp": round(logp, 2), + "protac_tpsa": round(Descriptors.TPSA(mol), 1), + "protac_hbd": hbd, + "protac_hba": hba, + "protac_rotbonds": Descriptors.NumRotatableBonds(mol), + "protac_hac": mol.GetNumHeavyAtoms(), + # Lipinski Ro5 violations (PROTACs routinely violate, but track anyway) + "ro5_violations": int(mw > 500) + int(logp > 5) + int(hbd > 5) + int(hba > 10), + } + + +# --------------------------------------------------------------------------- +# Main evaluation +# --------------------------------------------------------------------------- + +def evaluate(smiles_list: list[str], sa_max: float = 6.0, + verbose: bool = True, + protac_module: str = "ErlotinibVHL", + fix_termini: "str | None" = None) -> pd.DataFrame: + from protac_analyzer import PROTACAnalyzer + import importlib as _il + _pmod = _il.import_module(protac_module) + Builder = _pmod.Builder + warhead_mol = _pmod.WARHEAD_MOL + e3_mol = _pmod.E3_MOL + + # Linker-side attachment SMARTS — must match what the linker exposes after + # generation. Mirrors the dispatch in defog_guided.py. + # cooh : both ends are COOH (or post-assembly CHO) — diacid linker + # amine : both ends are secondary/primary NH — diamine linker + # amino_acid : one end NH2, one end COOH — asymmetric linker + # None / default : cooh (backwards-compat) + if fix_termini == 'amine': + _WH_ATTACH = "[NX3;!H0;!$(NC=O);!$(NS=O);!$(N=O)]" + _E3_ATTACH = "[NX3;!H0;!$(NC=O);!$(NS=O);!$(N=O)]" + elif fix_termini == 'amino_acid': + _WH_ATTACH = "[$([NX3H2]),$([CX3](=[OX1])[OX2H1])]" + _E3_ATTACH = "[$([NX3H2]),$([CX3](=[OX1])[OX2H1])]" + else: # 'cooh' or None + _COOH_OR_CHO = "[$([CX3](=[OX1])[OX2H1]),$([CX3H1](=[OX1]))]" + _WH_ATTACH = _COOH_OR_CHO + _E3_ATTACH = _COOH_OR_CHO + analyzer = PROTACAnalyzer( + warhead=warhead_mol, + e3=e3_mol, + warhead_attachment_smarts=_WH_ATTACH, + e3_attachment_smarts=_E3_ATTACH, + sa_score_max=sa_max, + ) + builder = Builder() + + # Probe DegradeMaster availability once before the loop + dm_loaded = _load_degrademaster(protac_module) + dm_available = dm_loaded is not None + dm_notes = dm_loaded[5] if dm_available else "" + + rows = [] + n_invalid = 0 + + for raw in smiles_list: + smi = raw.split()[-1] if raw.startswith("Valid") else raw.strip() + if not smi: + continue + + mol = Chem.MolFromSmiles(smi) + + # Step 1 — chemical validity + if mol is None: + n_invalid += 1 + continue + + canon = Chem.MolToSmiles(mol) + row = {"smiles": canon} + + # Step 2 — linker properties + row.update(linker_props(mol)) + + # Step 3 — hard constraints + checks = analyzer._run_checks(mol) + row["linker_valid"] = all(checks.values()) + row.update({f"check_{k}": v for k, v in checks.items()}) + + # Step 4 — PROTAC assembly (attempt regardless of linker_valid, + # so we can still score partially valid linkers) + protac_smi = None + protac_mol = None + assembly_ok = False + try: + protac_smi = builder.assemble(mol, return_all=False, amide_only=False) + protac_mol = Chem.MolFromSmiles(protac_smi) + assembly_ok = protac_mol is not None + except Exception: + pass + + row["assembly_ok"] = assembly_ok + row["protac_smiles"] = protac_smi or "" + + # Step 5 — assembled PROTAC PK properties + if assembly_ok: + row.update(protac_props(protac_mol)) + passed, val_checks = builder.validate_protac(protac_mol) + row["protac_valid"] = passed + else: + for k in ["protac_mw", "protac_logp", "protac_tpsa", "protac_hbd", + "protac_hba", "protac_rotbonds", "protac_hac", "ro5_violations"]: + row[k] = None + row["protac_valid"] = False + + # Step 6 — DegradeMaster degradation probability + if assembly_ok and dm_available: + degrad_prob = _run_degrademaster(protac_smi, protac_module) + row["degrad_prob"] = round(degrad_prob, 4) if degrad_prob is not None else None + row["degrad_notes"] = dm_notes if degrad_prob is not None else "DegradeMaster inference failed" + else: + row["degrad_prob"] = None + row["degrad_notes"] = "assembly failed" if not assembly_ok else "model unavailable" + + rows.append(row) + + df = pd.DataFrame(rows) + + if verbose: + _print_summary(df, n_invalid, len(smiles_list), dm_available, dm_notes) + + return df + + +def _print_summary(df: pd.DataFrame, n_invalid: int, n_total: int, + dm_available: bool = True, dm_notes: str = ""): + n_valid_mol = len(df) + n_lk_valid = df["linker_valid"].sum() + n_assembled = df["assembly_ok"].sum() + n_pt_valid = df["protac_valid"].sum() if "protac_valid" in df else 0 + + print("=" * 65) + print("PROTAC LINKER EVALUATION SUMMARY") + print("=" * 65) + print(f" Total input SMILES : {n_total}") + print(f" Chemically invalid (skipped): {n_invalid}") + print(f" Chemically valid linkers : {n_valid_mol} " + f"({n_valid_mol/n_total*100:.1f}%)") + print(f" Pass all hard constraints : {n_lk_valid} " + f"({n_lk_valid/n_total*100:.1f}%)") + print(f" Successfully assembled : {n_assembled} " + f"({n_assembled/n_total*100:.1f}%)") + print(f" Assembled + PROTAC valid : {n_pt_valid} " + f"({n_pt_valid/n_total*100:.1f}%)") + + print() + print("── Linker properties (valid mols only) ──────────────────────") + for col, label in [ + ("linker_sa", "SA score (lower=easier synth)"), + ("linker_qed", "QED (higher=drug-like) "), + ("linker_mw", "Linker MW (Da) "), + ("linker_logp", "Linker logP "), + ("linker_tpsa", "Linker TPSA (Ų) "), + ("linker_rotbonds", "Linker RotBonds "), + ]: + if col in df.columns: + vals = df[col].dropna() + print(f" {label}: mean={vals.mean():.2f} " + f"std={vals.std():.2f} " + f"[{vals.min():.2f}, {vals.max():.2f}]") + + if n_assembled > 0: + assembled = df[df["assembly_ok"]] + print() + print("── Assembled PROTAC PK properties ───────────────────────────") + for col, label, window in [ + ("protac_mw", "PROTAC MW (Da) [700–1200] ", (700, 1200)), + ("protac_logp", "PROTAC logP [−2–7] ", (-2, 7)), + ("protac_tpsa", "PROTAC TPSA (Ų) ", None), + ("protac_hbd", "PROTAC HBD ", None), + ("protac_hba", "PROTAC HBA ", None), + ("protac_rotbonds", "PROTAC RotBonds [10–30] ", (10, 30)), + ("ro5_violations", "Ro5 violations ", None), + ]: + if col in assembled.columns: + vals = assembled[col].dropna() + in_window = "" + if window: + frac = ((vals >= window[0]) & (vals <= window[1])).mean() + in_window = f" {frac*100:.0f}% in window" + print(f" {label}: mean={vals.mean():.2f} " + f"std={vals.std():.2f} " + f"[{vals.min():.2f}, {vals.max():.2f}]{in_window}") + + # DegradeMaster degradation probability + if "degrad_prob" in assembled.columns: + dp = assembled["degrad_prob"].dropna() + if len(dp) > 0: + print() + if dm_available: + print("── DegradeMaster degradation probability (0–1) ──────────────") + print(f" (GCN checkpoint/1000; {dm_notes})") + else: + print("── Degradation probability (model unavailable) ───────────────") + print(f" Scored compounds : {len(dp)}") + print(f" Mean prob : {dp.mean():.3f}") + print(f" Std : {dp.std():.3f}") + print(f" Range : [{dp.min():.3f}, {dp.max():.3f}]") + thresholds = [0.3, 0.5, 0.7] + for t in thresholds: + n_above = (dp >= t).sum() + print(f" ≥ {t:.1f} (likely active) : {n_above} ({n_above/len(dp)*100:.1f}%)") + + print() + print("── Hard constraint breakdown ─────────────────────────────────") + check_cols = [c for c in df.columns if c.startswith("check_")] + for col in check_cols: + name = col.replace("check_", "") + pct = df[col].mean() * 100 + print(f" {name:<30}: {pct:5.1f}% pass") + print("=" * 65) + + +# --------------------------------------------------------------------------- +# CLI +# --------------------------------------------------------------------------- + +def main(): + parser = argparse.ArgumentParser(description="Evaluate generated PROTAC linkers") + parser.add_argument("smiles_file", help="Path to generated SMILES file (one per line)") + parser.add_argument("--out", default=None, help="Save results CSV to this path") + parser.add_argument("--sa-max", type=float, default=6.0, + help="Max SA score for linker validity (default 6.0)") + parser.add_argument("--protac-module", dest="protac_module", default="ErlotinibVHL", + help="Name of the protac builder module (e.g. ErlotinibVHL, " + "BRD9VHL, KRASVHL, BRD4VHL, ARCRBN). Selects warhead/E3 and " + "DegradeMaster pocket+features. Default: ErlotinibVHL.") + parser.add_argument("--quiet", action="store_true", help="Suppress printed summary") + args = parser.parse_args() + + path = Path(args.smiles_file) + if not path.exists(): + print(f"Error: file not found: {path}", file=sys.stderr) + sys.exit(1) + + with open(path) as f: + smiles = [line.strip() for line in f if line.strip()] + + print(f"Loaded {len(smiles)} SMILES from {path}\n") + + df = evaluate(smiles, sa_max=args.sa_max, verbose=not args.quiet, + protac_module=args.protac_module) + + if args.out: + df.to_csv(args.out, index=False) + print(f"\nResults saved to {args.out}") + + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/scripts/fetch_third_party.py b/CupOFMoCA-PROTAC/scripts/fetch_third_party.py new file mode 100644 index 0000000000000000000000000000000000000000..a676b9675ef5a1794a01bc4852526964101b6eca --- /dev/null +++ b/CupOFMoCA-PROTAC/scripts/fetch_third_party.py @@ -0,0 +1,113 @@ +#!/usr/bin/env python3 +"""Fetch the third-party components that are not redistributed with this release. + +DegradeMaster and EGFR-PROPK are published without a license, so we cannot ship +copies of them. This script clones each upstream repository at the pinned commit +used for the paper and copies the subset the pipeline imports into the layout +`scripts/evaluate_linkers.py` and `src/classifier/protac_classifier.py` expect. + +Both are optional. Generation (`scripts/generate.py`) runs without either: + - DegradeMaster is needed only for predicted-degradation scoring. + - EGFR-PROPK is needed only for the EGFR-only PK columns of batch_report.py. + +Usage: + python scripts/fetch_third_party.py # fetch both + python scripts/fetch_third_party.py degrademaster +""" +from __future__ import annotations + +import argparse +import shutil +import subprocess +import sys +import tempfile +from pathlib import Path + +ROOT = Path(__file__).resolve().parents[1] + +COMPONENTS = { + "degrademaster": { + "url": "https://github.com/ABILiLab/DegradeMaster", + "commit": "aa149beaf067a051e070b3b281f7dba43c2f3e90", + "dest": ROOT / "src" / "degrademaster", + "paths": [ + "model.py", "dataset.py", "nn_utils.py", "pdb_utils.py", + "tools.py", "protacloader.py", + "tokenizer", "utils", + "checkpoint/1000/model_for_case_study.pth", + ], + }, + "propk": { + "url": "https://github.com/Zhang-Ran-0119/EGFR-PROPK", + "commit": "6940cb90c449e6c6d0678508fc2f228da796e028", + "dest": ROOT / "src" / "propk", + "paths": [ + "maplight.py", "maplight_gnn.py", + "models/CL_1_finetune.pkl", + "models/t0.5_10_finetune.pkl", + "models/Vss_1_finetune.pkl", + ], + }, +} + + +def fetch(name: str, spec: dict) -> int: + print(f"\n=== {name} ===") + print(f" {spec['url']} @ {spec['commit'][:12]}") + print(" NOTE: published without a license file. Review the upstream terms") + print(" before using or redistributing it.") + + with tempfile.TemporaryDirectory() as tmp: + try: + subprocess.run(["git", "clone", "--quiet", spec["url"], tmp], check=True) + subprocess.run(["git", "-C", tmp, "checkout", "--quiet", spec["commit"]], + check=True) + except subprocess.CalledProcessError as exc: + print(f" FAILED to clone: {exc}") + return 1 + + missing = [] + for rel in spec["paths"]: + src = Path(tmp) / rel + dst = spec["dest"] / rel + if not src.exists(): + missing.append(rel) + continue + dst.parent.mkdir(parents=True, exist_ok=True) + if src.is_dir(): + shutil.copytree(src, dst, dirs_exist_ok=True) + else: + shutil.copy2(src, dst) + print(f" + {rel}") + + if missing: + print(f" {len(missing)} path(s) not found upstream at this commit:") + for rel in missing: + print(f" - {rel}") + print(" The upstream layout may have changed, or the checkpoint may be") + print(" distributed outside git. Fetch those by hand.") + return 1 + return 0 + + +def main() -> int: + ap = argparse.ArgumentParser(description=__doc__, + formatter_class=argparse.RawDescriptionHelpFormatter) + ap.add_argument("components", nargs="*", default=[], + choices=list(COMPONENTS), + help="which to fetch (default: all)") + args = ap.parse_args() + + names = args.components or list(COMPONENTS) + failures = sum(fetch(n, COMPONENTS[n]) for n in names) + + print() + if failures: + print(f"{failures} component(s) incomplete.") + else: + print("All components fetched.") + return 1 if failures else 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/CupOFMoCA-PROTAC/scripts/generate.py b/CupOFMoCA-PROTAC/scripts/generate.py new file mode 100644 index 0000000000000000000000000000000000000000..3eb7e3192d9f18c3175c608142316deb03dea631 --- /dev/null +++ b/CupOFMoCA-PROTAC/scripts/generate.py @@ -0,0 +1,1484 @@ +""" +DeFoG guided PROTAC linker generation. + +Local-edit loop: each step picks one graph position (atom or edge pair), queries DeFoG +for its predicted clean distribution, tries all candidate types, and commits the best. +Improvements persist: every step builds on all prior commits. + +Objectives (fast_scoring layout): + PROTACClassifier is the hard validity gate (structural checks + alert mask + + >=2 SMARTS sites). It drives the validity mask and is NOT a term in the + weighted sum, so it takes no weight. + + Soft scorers, in --weights positional order (paper Eq. 6): + [0] PROTACLinkerSAScorer — S1 synthetic accessibility in [0,1] w=4.0 + [1] PROTACLinkerChemScorer — S2 logP/MW/RotB/ether chemotype mean w=2.0 + [2] PROTACLinkerConnectivityScorer — S3 connectivity (always runs) w=4.0 + + PreassembledPROTACScorer (Morgan-FP linker quality) was dropped after the + weight ablation (paper Appendix J.5) showed that raising its weight lowered + both assembly validity and DegradeMaster score. + +Aggregated score = Σ weights[k] · soft_scores[k]. Candidates rejected by the +validity gate are masked to zero probability before exponential tilting. +""" + +import argparse +import os +import sys +import json +import csv +from pathlib import Path +import random +from datetime import datetime +from enum import Enum +from typing import Optional, Tuple, Dict + +import numpy as np +import torch +import torch.nn.functional as F +from tqdm import tqdm + +# Add DeFoG to path so its modules resolve at import time. +# DeFoG's internal code does `from flow_matching import ...` (needs src/defog/src) +# and also `from src import utils` (needs src/defog/, so `src` resolves to defog's src). +_DEFOG_ROOT = os.path.normpath( + os.path.join(os.path.dirname(os.path.abspath(__file__)), "../src/defog") +) +_DEFOG_SRC = os.path.join(_DEFOG_ROOT, "src") +for _p in (_DEFOG_ROOT, _DEFOG_SRC): + if _p not in sys.path: + sys.path.insert(0, _p) + +# Add PROTAC sources (classifier + builders) to path. +# _REPO_SRC itself lets us do `from protac. import ...`, +# and the subdirs let us do `from protac_classifier import ...`, etc. +_REPO_SRC = os.path.normpath( + os.path.join(os.path.dirname(os.path.abspath(__file__)), "../src") +) +if _REPO_SRC not in sys.path: + sys.path.insert(0, _REPO_SRC) +for _sub in ("classifier", "protac"): + _p = os.path.join(_REPO_SRC, _sub) + if _p not in sys.path: + sys.path.insert(0, _p) + +from flow_matching import flow_matching_utils # noqa: E402 +from utils import PlaceHolder # noqa: E402 + + +class GuidanceMethod(Enum): + BEST_OF_K = "bok" + EXPONENTIAL_TILT = "exp_tilt" + HYBRID = "hybrid" + + +# --------------------------------------------------------------------------- +# Generation tracker (same structure as cupofmoca_guided.py) +# --------------------------------------------------------------------------- + +class GenerationTracker: + + def __init__(self, output_dir="./generation_logs"): + self.output_dir = output_dir + os.makedirs(output_dir, exist_ok=True) + self.run_id = datetime.now().strftime("%Y%m%d_%H%M%S") + self.step_logs = [] + self.final_results = [] + + def log_step(self, step: int, scores, detailed_results=None, + improved_indices=None, guidance_info: Optional[Dict] = None): + step_info = { + "step": step, + "scores": scores.cpu().numpy().tolist() if isinstance(scores, torch.Tensor) else scores, + "num_valid": int((scores > 0).sum()) if hasattr(scores, "__iter__") else 0, + "improved_indices": improved_indices or [], + "guidance_info": guidance_info or {}, + } + self.step_logs.append(step_info) + + def log_final(self, molecule_list, detailed_results): + for i, (_, result) in enumerate(zip(molecule_list, detailed_results)): + self.final_results.append({ + "sample_idx": i, + "valid": result.get("valid", 0), + "smiles": result.get("smiles", ""), + "checks": result.get("checks", {}), + "properties": result.get("properties", {}), + }) + + def save(self, filename_prefix="defog_guided"): + step_path = os.path.join(self.output_dir, f"{filename_prefix}_{self.run_id}_steps.json") + with open(step_path, "w") as f: + json.dump(self.step_logs, f, indent=2, default=str) + + final_path = os.path.join(self.output_dir, f"{filename_prefix}_{self.run_id}_final.json") + with open(final_path, "w") as f: + json.dump(self.final_results, f, indent=2, default=str) + + csv_path = os.path.join(self.output_dir, f"{filename_prefix}_{self.run_id}_summary.csv") + with open(csv_path, "w", newline="") as f: + writer = csv.writer(f) + writer.writerow(["sample_idx", "valid", "smiles", "mw", "logp", "tpsa", "hbd", "rotbonds"]) + for r in self.final_results: + props = r.get("properties", {}) + writer.writerow([ + r["sample_idx"], r["valid"], r["smiles"], + props.get("mw", ""), props.get("xlogp", ""), + props.get("polararea", ""), props.get("hbonddonor", ""), + props.get("rotbonds", ""), + ]) + + print(f"\n=== Generation logs saved ===") + print(f" Step logs: {step_path}") + print(f" Final: {final_path}") + print(f" CSV: {csv_path}") + return step_path, final_path, csv_path + + def print_step_summary(self, step, scores, detailed_results=None, guidance_method=None): + scores_list = scores.cpu().numpy().tolist() if isinstance(scores, torch.Tensor) else list(scores) + # PROTACClassifier returns binary 0/1: 1 = passed all PROTACAnalyzer structural + # checks + alert mask + has ≥2 SMARTS attachment sites; 0 = failed any. + # Final assembly (actual RDKit reaction trial) is checked separately at the end. + num_valid = sum(1 for s in scores_list if s > 0) + print(f"\n--- Step {step} ({guidance_method or 'unknown'}) --- classifier-valid: {num_valid}/{len(scores_list)}") + + def print_final_summary(self): + total = len(self.final_results) + num_valid = sum(1 for r in self.final_results if r.get("valid", 0) > 0) + print("\n" + "=" * 60) + print("FINAL GENERATION SUMMARY") + print("=" * 60) + print(f"Total molecules: {total} Valid: {num_valid}") + for r in self.final_results: + tag = "✓" if r.get("valid") == 1 else "✗" + smi = r.get("smiles", "") or "INVALID (sanitization failed)" + print(f" [{tag}] {r['sample_idx']:3d} {smi[:60]}") + + +# --------------------------------------------------------------------------- +# DeFoGGenerator (mirrors CupOfMoCAGenerator) +# --------------------------------------------------------------------------- + +class DeFoGGenerator: + """ + DeFoG-based guided PROTAC linker generator. + + Parameters + ---------- + model : GraphDiscreteFlowModel + Pre-loaded DeFoG model (pytorch_lightning module). + atom_decoder : list[str] + Maps atom-type index → element symbol (from dataset_infos.atom_decoder). + objectives : list + Soft scorers used in the weighted sum S(z). Final entry is treated as + the connectivity scorer (always runs even when validity_fn = 0). + validity_fn : callable | None + Binary 0/1 hard gate (PROTACClassifier). Output drives the validity mask + in exp_tilt sampling. Does not contribute to S(z). + args : argparse.Namespace + tracker : GenerationTracker | None + """ + + def __init__(self, model, atom_decoder: list, objectives: list, args, + validity_fn=None, tracker=None): + self.model = model + self.atom_decoder = atom_decoder + self.objectives = objectives + self.validity_fn = validity_fn + self.args = args + self.num_objectives = len(objectives) + self.tracker = tracker + self.device = next(model.parameters()).device + self.guidance_method = GuidanceMethod(args.guidance_method) + + # Vocab mask: restrict to atom types seen in PROTAC linker training data. + # Zeroes out I, P, Cl, Br from pred_X before guidance — model can never pick them. + _LINKER_ATOMS = {"C", "N", "O", "S", "F"} + self.vocab_mask = torch.tensor( + [1.0 if sym in _LINKER_ATOMS else 0.0 for sym in atom_decoder], + device=self.device, + ) # [d_X] + + self.sample_T = getattr(args, 'num_steps', None) or model.sample_T + self.node_dist = model.node_dist + self.time_distorter = model.time_distorter + + + # ------------------------------------------------------------------------- + # Initial graph generation (x0 from prior μ₀) + # ------------------------------------------------------------------------- + + def _generate_single_x0(self) -> Tuple[torch.Tensor, torch.Tensor, + torch.Tensor, torch.Tensor]: + """ + Sample initial noisy graphs from the limit distribution. + Returns X, E, y, node_mask — all on self.device. + """ + batch_size = self.args.num_samples + + # Sample number of nodes per graph + if self.args.num_nodes is not None: + n_nodes = self.args.num_nodes * torch.ones( + batch_size, device=self.device, dtype=torch.int + ) + else: + n_nodes = self.node_dist.sample_n(batch_size, self.device) + # Clamp to PROTAC linker atom range + n_nodes = n_nodes.clamp(self.args.min_nodes, self.args.max_nodes) + + n_max = n_nodes.max().item() + arange = torch.arange(n_max, device=self.device).unsqueeze(0).expand(batch_size, -1) + node_mask = arange < n_nodes.unsqueeze(1) + + z_T = flow_matching_utils.sample_discrete_feature_noise( + limit_dist=self.model.limit_dist, node_mask=node_mask + ) + X, E, y = z_T.X, z_T.E, z_T.y + return X, E, y, node_mask, n_nodes + + # Per-type terminus geometry configs. + # 'cooh' — two COOH groups at nodes 0-5; anchor carbons at 0 and 3 + # 'methyl' — CH3(0)–CH2(1)–[generated]–CH2(2)–CH3(3) scaffold; + # terminal CH3s (0, 3) bond only to their inner CH2 anchor + _TERMINUS_CONFIGS = { + 'cooh': { + 'n_terminus_nodes': 6, + 'min_total_nodes': 8, # 6 terminus + at least 2 free bridge atoms + 'anchor_nodes': (0, 3), + 'fixed_atom_pos': frozenset({0, 1, 2, 3, 4, 5}), + 'fixed_o_nodes': frozenset({1, 2, 4, 5}), + 'fixed_edge_pos': frozenset({ + (0, 1), (1, 0), (0, 2), (2, 0), # terminus-1: C=O, C-OH + (3, 4), (4, 3), (3, 5), (5, 3), # terminus-2: C=O, C-OH + (0, 3), (3, 0), # no direct C–C between anchor atoms + }), + }, + 'methyl': { + 'n_terminus_nodes': 4, + 'min_total_nodes': 6, # 4 terminus + at least 2 free bridge atoms + 'anchor_nodes': (1, 2), + 'fixed_atom_pos': frozenset({0, 1, 2, 3}), + 'fixed_o_nodes': frozenset({0, 3}), # terminal CH3s — bond only to their CH2 + 'fixed_edge_pos': frozenset({ + (0, 1), (1, 0), # CH3–CH2 bond at warhead end + (2, 3), (3, 2), # CH2–CH3 bond at E3 end + (1, 2), (2, 1), # no direct anchor–anchor bond (force bridge through free atoms) + }), + }, + 'amine': { + 'n_terminus_nodes': 2, + 'min_total_nodes': 4, # 2 terminus N + at least 2 free bridge atoms + 'anchor_nodes': (0, 1), + 'fixed_atom_pos': frozenset({0, 1}), + 'fixed_o_nodes': frozenset(), # no O nodes to isolate + 'fixed_edge_pos': frozenset({ + (0, 1), (1, 0), # no direct N–N bond between the two terminus atoms + }), + }, + 'amino_acid': { + # Asymmetric: N(0) on warhead end, COOH(1-3) on VHL end. + # Used for BRD4-VHL and any PROTAC where warhead provides COOH + # and E3 provides NH2 (so linker must bridge with amine + acid termini). + 'n_terminus_nodes': 4, + 'min_total_nodes': 6, # 4 terminus + at least 2 free bridge atoms + 'anchor_nodes': (0, 1), + 'fixed_atom_pos': frozenset({0, 1, 2, 3}), + 'fixed_o_nodes': frozenset({2, 3}), # O atoms of the COOH group + 'fixed_edge_pos': frozenset({ + (1, 2), (2, 1), # C=O (double, carbonyl) + (1, 3), (3, 1), # C-OH (single, hydroxyl) + (0, 1), (1, 0), # no direct N–C(cooh) bond between anchors + }), + }, + } + + @staticmethod + def _limit_anchor_bonds(E: torch.Tensor, i: int, n: int, + anchor: int, blocked: set, max_extra: int = 1) -> None: + """Cap the number of bonds from `anchor` to free atoms (in-place on E). + + For atoms outside the pinned `blocked` set, count bonds and zero out all + but the first `max_extra` of them. Keeps the lowest-indexed bond + (deterministic). Prevents the anchor from being absorbed into a ring + (e.g., the pinned NH2 nitrogen ending up as part of a pyrazole) which + would break the terminal-NH2 / single-bridge-bond invariant required for + amide-bond assembly with the warhead/E3. + """ + free_bonds = [nb for nb in range(n) + if nb != anchor and nb not in blocked + and E[i, anchor, nb].argmax().item() > 0] + if len(free_bonds) > max_extra: + for nb in free_bonds[max_extra:]: + E[i, anchor, nb] = 0.0; E[i, anchor, nb, 0] = 1.0 + E[i, nb, anchor] = 0.0; E[i, nb, anchor, 0] = 1.0 + + def _fix_termini(self, X: torch.Tensor, E: torch.Tensor, + n_nodes: torch.Tensor) -> Tuple[torch.Tensor, torch.Tensor]: + """Hard-pin terminus groups after every step so guidance can never revert them. + + 'cooh' — nodes 0-5: two COOH groups (carbonyl-C + C=O + C-OH each). + Anchor carbons (0, 3) connect freely to bridge atoms (6+). + 'methyl' — nodes 0-3: CH3(0)–CH2(1) ... CH2(2)–CH3(3) scaffold. + Terminal CH3s (0, 3) locked to only bond their inner CH2 (1 or 2). + 'amine' — nodes 0-1: two N atoms (nucleophiles for warhead/E3 COOH). + 'amino_acid' — nodes 0-3: N(0) warhead-side amine + COOH(1-3) VHL-side acid. + Asymmetric — use for BRD4-VHL where warhead provides COOH and + E3 (VHL) provides NH2, so the linker bridges with NH2 and COOH. + + Each anchor atom is also capped to at most ONE bond to free atoms (via + _limit_anchor_bonds) so the model can't absorb the terminus into a ring. + """ + terminus_type = getattr(self.args, 'fix_termini', None) + if not terminus_type: + return X, E + cfg = self._TERMINUS_CONFIGS[terminus_type] + try: + C_IDX = self.atom_decoder.index("C") + O_IDX = self.atom_decoder.index("O") if terminus_type == 'cooh' else None + except ValueError: + return X, E + + for i in range(X.shape[0]): + n = n_nodes[i].item() + if n < cfg['n_terminus_nodes']: + continue + + if terminus_type == 'cooh': + # Atom types: C, O, O, C, O, O + for pos, atype in [(0, C_IDX), (1, O_IDX), (2, O_IDX), + (3, C_IDX), (4, O_IDX), (5, O_IDX)]: + X[i, pos] = 0.0 + X[i, pos, atype] = 1.0 + # Internal bonds: C=O (double=2), C-OH (single=1) + for r, c, btype in [ + (0, 1, 2), (1, 0, 2), (0, 2, 1), (2, 0, 1), + (3, 4, 2), (4, 3, 2), (3, 5, 1), (5, 3, 1), + ]: + E[i, r, c] = 0.0 + E[i, r, c, btype] = 1.0 + # O atoms bond only to their own carbonyl C + for o_node, c_node in [(1, 0), (2, 0), (4, 3), (5, 3)]: + for other in range(n): + if other == c_node: + continue + E[i, o_node, other] = 0.0; E[i, o_node, other, 0] = 1.0 + E[i, other, o_node] = 0.0; E[i, other, o_node, 0] = 1.0 + # Block direct C–C bond between anchor carbons + E[i, 0, 3] = 0.0; E[i, 0, 3, 0] = 1.0 + E[i, 3, 0] = 0.0; E[i, 3, 0, 0] = 1.0 + # Cap each anchor C to ≤1 bond to free atoms (single bridge attachment). + # Blocked = self + the COOH O atoms + the other anchor C. + self._limit_anchor_bonds(E, i, n, 0, blocked={0, 1, 2, 3}, max_extra=1) + self._limit_anchor_bonds(E, i, n, 3, blocked={0, 3, 4, 5}, max_extra=1) + + elif terminus_type == 'methyl': + # Scaffold: CH3(0)–CH2(1)–[bridge]–CH2(2)–CH3(3) + # Terminal CH3s (0, 3) bond only to their inner CH2 anchor. + for pos in (0, 1, 2, 3): + X[i, pos] = 0.0 + X[i, pos, C_IDX] = 1.0 + # Force CH3–CH2 single bonds at each end + for r, c in [(0, 1), (1, 0), (2, 3), (3, 2)]: + E[i, r, c] = 0.0; E[i, r, c, 1] = 1.0 + # Terminal CH3 atoms (0, 3) bond ONLY to their inner CH2 + for terminal, inner in [(0, 1), (3, 2)]: + for other in range(n): + if other == inner: + continue + E[i, terminal, other] = 0.0; E[i, terminal, other, 0] = 1.0 + E[i, other, terminal] = 0.0; E[i, other, terminal, 0] = 1.0 + # Block direct anchor–anchor bond (force bridge through free atoms) + E[i, 1, 2] = 0.0; E[i, 1, 2, 0] = 1.0 + E[i, 2, 1] = 0.0; E[i, 2, 1, 0] = 1.0 + # Inner CH2 anchors (1, 2) bond ONCE to the bridge; everything else free. + # (The terminal CH3s 0, 3 are already pinned to their inner CH2 only.) + self._limit_anchor_bonds(E, i, n, 1, blocked={0, 1, 2}, max_extra=1) + self._limit_anchor_bonds(E, i, n, 2, blocked={1, 2, 3}, max_extra=1) + + elif terminus_type == 'amine': + # Two terminal N atoms at nodes 0 and 1. + # Each N is the nucleophilic attachment point; warhead/E3 provide COOH. + try: + N_IDX = self.atom_decoder.index("N") + except ValueError: + continue + for pos in (0, 1): + X[i, pos] = 0.0 + X[i, pos, N_IDX] = 1.0 + # Block direct N–N bond between the two terminus atoms + E[i, 0, 1] = 0.0; E[i, 0, 1, 0] = 1.0 + E[i, 1, 0] = 0.0; E[i, 1, 0, 0] = 1.0 + # Cap each anchor N to ≤1 bond to free atoms — keeps it as primary NH2, + # not absorbed into a ring or turned into a secondary amine. + self._limit_anchor_bonds(E, i, n, 0, blocked={0, 1}, max_extra=1) + self._limit_anchor_bonds(E, i, n, 1, blocked={0, 1}, max_extra=1) + + elif terminus_type == 'amino_acid': + # Node 0: N (warhead-side amine — nucleophile for warhead COOH) + # Nodes 1,2,3: COOH group (VHL-side — electrophile for VHL NH2) + # node 1 = carbonyl C, node 2 = C=O oxygen, node 3 = C-OH oxygen + try: + N_IDX = self.atom_decoder.index("N") + O_IDX = self.atom_decoder.index("O") + except ValueError: + continue + X[i, 0] = 0.0; X[i, 0, N_IDX] = 1.0 + X[i, 1] = 0.0; X[i, 1, C_IDX] = 1.0 + for pos in (2, 3): + X[i, pos] = 0.0; X[i, pos, O_IDX] = 1.0 + # COOH internal bonds: C=O (double, type 2) and C-OH (single, type 1) + for r, c, btype in [(1, 2, 2), (2, 1, 2), (1, 3, 1), (3, 1, 1)]: + E[i, r, c] = 0.0; E[i, r, c, btype] = 1.0 + # O atoms bond only to their COOH carbon (node 1) + for o_node in (2, 3): + for other in range(n): + if other == 1: + continue + E[i, o_node, other] = 0.0; E[i, o_node, other, 0] = 1.0 + E[i, other, o_node] = 0.0; E[i, other, o_node, 0] = 1.0 + # Block direct N(0)–C(1) bond between the two anchor atoms + E[i, 0, 1] = 0.0; E[i, 0, 1, 0] = 1.0 + E[i, 1, 0] = 0.0; E[i, 1, 0, 0] = 1.0 + # Cap each anchor to ≤1 bond to free atoms: + # - N(0) capped → primary NH2 (not absorbed into a ring) + # - C(1) capped → carboxyl C with single bridge bond (not 2 substituents) + self._limit_anchor_bonds(E, i, n, 0, blocked={0, 1, 2, 3}, max_extra=1) + self._limit_anchor_bonds(E, i, n, 1, blocked={0, 1, 2, 3}, max_extra=1) + + return X, E + + def _check_validity(self, X: torch.Tensor, E: torch.Tensor, + n_nodes: torch.Tensor) -> torch.Tensor: + """Run the hard validity gate (PROTACClassifier).""" + molecule_list = self._to_molecule_list(X, E, n_nodes) + if self.validity_fn is None: + return torch.ones(len(molecule_list), dtype=torch.bool, device=self.device) + return self.validity_fn(molecule_list) > 0 + + def _to_molecule_list(self, X: torch.Tensor, E: torch.Tensor, + n_nodes: torch.Tensor) -> list: + """Convert batch tensors to DeFoG molecule_list format. + + X may be one-hot [B, N, d_X] or index [B, N]; same for E. + _graph_to_mol expects index tensors, so collapse if needed. + """ + mol_list = [] + for i in range(X.shape[0]): + n = n_nodes[i].item() + atom_types = X[i, :n] + edge_types = E[i, :n, :n] + if atom_types.dim() == 2: # one-hot → indices + atom_types = atom_types.argmax(-1) + if edge_types.dim() == 3: # one-hot → indices + edge_types = edge_types.argmax(-1) + mol_list.append([atom_types.cpu(), edge_types.cpu()]) + return mol_list + + def generate_x0(self) -> Tuple[torch.Tensor, ...]: + """Generate initial graphs, optionally enforcing validity.""" + print("Generating initial graphs (x0 from limit distribution)...") + X, E, y, node_mask, n_nodes = self._generate_single_x0() + + if self.args.require_valid_x0: + print("Enforcing initial validity constraint...") + for retry in range(self.args.max_x0_retries): + validity = self._check_validity(X, E, n_nodes) + num_valid = validity.sum().item() + num_invalid = self.args.num_samples - num_valid + + if num_invalid == 0: + print(f"✓ All {self.args.num_samples} samples valid!") + break + + print(f" Retry {retry + 1}/{self.args.max_x0_retries}: " + f"{num_valid}/{self.args.num_samples} valid") + + invalid_idx = torch.where(~validity)[0] + orig = self.args.num_samples + self.args.num_samples = num_invalid + X_new, E_new, _, nm_new, nn_new = self._generate_single_x0() + self.args.num_samples = orig + + X[invalid_idx] = X_new + E[invalid_idx] = E_new + node_mask[invalid_idx] = nm_new + n_nodes[invalid_idx] = nn_new + + X, E = self._fix_termini(X, E, n_nodes) + return X, E, y, node_mask, n_nodes + + # ------------------------------------------------------------------------- + # Score helpers (identical to cupofmoca_guided) + # ------------------------------------------------------------------------- + + def _get_scores(self, molecule_list: list) -> torch.Tensor: + """S(z) — shape [num_objectives + 1, batch_size]. + + Row layout: + [0] validity_fn (PROTACClassifier) — binary 0/1, hard gate only + (not in the weighted sum; consumed by validity_mask in exp_tilt) + [1:-1] soft scorers — fast / sa / chem (skipped if validity = 0 for all) + [-1] connectivity — always runs even when validity = 0 + + Returning the validity row as row 0 keeps a stable interface with + callers that read `raw[0]` for the validity mask. + """ + from protac_classifier import prebuild_mols as _prebuild + mols = _prebuild(molecule_list, self.atom_decoder) + + batch = len(molecule_list) + if self.validity_fn is not None: + validity = self.validity_fn(molecule_list, mols=mols).to(self.device) + else: + validity = torch.ones(batch, device=self.device) + + if self.num_objectives == 0: + return validity.unsqueeze(0) + + # Connectivity (last) always runs. + conn_scores = self.objectives[-1](molecule_list, mols=mols).to(self.device) + + n_mid = self.num_objectives - 1 # objectives[:-1] + if n_mid > 0 and (validity == 0).all(): + zeros = torch.zeros(n_mid, batch, device=self.device) + return torch.stack([validity, *[zeros[i] for i in range(n_mid)], conn_scores], dim=0) + + mid_scores = [obj(molecule_list, mols=mols).to(self.device) for obj in self.objectives[:-1]] + return torch.stack([validity, *mid_scores, conn_scores], dim=0) + + def _compute_aggregated_score(self, scores: torch.Tensor, + weights: torch.Tensor) -> torch.Tensor: + """ + scores : [1 + num_objectives, batch] (row 0 is validity, ignored here) + weights : [num_objectives, 1] + + Weighted sum over the soft scorers only. The validity row from _get_scores + is consumed separately by the validity_mask in exp_tilt. + """ + soft = scores[1:] + if self.args.score_aggregation == "weighted_min": + return torch.min(weights * soft, dim=0).values + return (weights * soft).sum(dim=0) + + # ------------------------------------------------------------------------- + # Guidance methods — one position per step, same structure as cupofmoca_guided.py + # The position is one atom OR one edge pair; the method selects the type to place there. + # ------------------------------------------------------------------------- + + def _best_of_k_guidance( + self, + x_idx: torch.Tensor, e_idx: torch.Tensor, + ptype: str, pos, + pred_X_i: torch.Tensor, pred_E_i: torch.Tensor, + weights: torch.Tensor, current_score: float, n: int, + ) -> Tuple[torch.Tensor, torch.Tensor, bool]: + """Try every candidate type at one position; commit the highest-scoring one. + + All scorers are run on every candidate (with validity-first short-circuit + inside _get_scores: invalid candidates skip the soft scorers). Commit the + new type only if it strictly improves over the current score. + """ + n_atom = len(self.atom_decoder) + n_bond = pred_E_i.shape[-1] + + if ptype == "A": + if pos >= n: + return x_idx, e_idx, False + best_score = current_score + best_type = x_idx[pos].item() + for atype in range(n_atom): + if self.vocab_mask[atype].item() == 0.0: + continue + trial_x = x_idx.clone(); trial_x[pos] = atype + s = self._compute_aggregated_score( + self._get_scores([[trial_x, e_idx]]), weights + ).item() + if s > best_score: + best_score = s; best_type = atype + if best_type != x_idx[pos].item(): + x_idx = x_idx.clone(); x_idx[pos] = best_type + return x_idx, e_idx, True + + elif ptype == "E": + r, c = pos + if r >= n or c >= n: + return x_idx, e_idx, False + best_score = current_score + best_type = e_idx[r, c].item() + for btype in range(n_bond): + trial_e = e_idx.clone(); trial_e[r, c] = btype; trial_e[c, r] = btype + s = self._compute_aggregated_score( + self._get_scores([[x_idx, trial_e]]), weights + ).item() + if s > best_score: + best_score = s; best_type = btype + if best_type != e_idx[r, c].item(): + e_idx = e_idx.clone(); e_idx[r, c] = best_type; e_idx[c, r] = best_type + return x_idx, e_idx, True + + return x_idx, e_idx, False + + def _exponential_tilt_guidance( + self, + x_idx: torch.Tensor, e_idx: torch.Tensor, + ptype: str, pos, + pred_X_i: torch.Tensor, pred_E_i: torch.Tensor, + beta: float, weights: torch.Tensor, current_score: float, n: int, + ) -> Tuple[torch.Tensor, torch.Tensor, bool]: + """ + Exponential tilting: p'(c) ∝ p(c) · exp(β·S(c)) · 1_valid(c). + + For atoms: tries top_k types from model distribution. + For edges: tries all bond types. + Optional acceptance criterion: reject if selected score < current_score. + """ + n_atom = len(self.atom_decoder) + n_bond = pred_E_i.shape[-1] + + if ptype == "A": + if pos >= n: + return x_idx, e_idx, False + top_k = min(getattr(self.args, 'top_k', n_atom), n_atom) + topk_out = pred_X_i[pos, :n_atom].topk(top_k) + candidates = topk_out.indices.cpu() + base_probs = topk_out.values.cpu() + + agg_list, clf_list = [], [] + for atype in candidates.tolist(): + tx = x_idx.clone(); tx[pos] = atype + raw = self._get_scores([[tx, e_idx]]) + agg_list.append(self._compute_aggregated_score(raw, weights).item()) + clf_list.append(raw[0, 0].item()) + agg_scores = torch.tensor(agg_list) + clf_scores = torch.tensor(clf_list) + current_type = x_idx[pos].item() + + elif ptype == "E": + r, c = pos + if r >= n or c >= n: + return x_idx, e_idx, False + candidates = torch.arange(n_bond) + base_probs = pred_E_i[r, c, :n_bond].cpu() + + agg_list, clf_list = [], [] + for btype in candidates.tolist(): + te = e_idx.clone(); te[r, c] = btype; te[c, r] = btype + raw = self._get_scores([[x_idx, te]]) + agg_list.append(self._compute_aggregated_score(raw, weights).item()) + clf_list.append(raw[0, 0].item()) + agg_scores = torch.tensor(agg_list) + clf_scores = torch.tensor(clf_list) + current_type = e_idx[r, c].item() + + else: + return x_idx, e_idx, False + + # Hard gate: zero out any candidate type whose PROTACClassifier (objectives[0]) + # rejects (liability or insufficient termini). The soft scorers (connectivity, + # SA, ChemScorer, FP-LogReg) provide the climbable gradient for the rest. + validity_mask = (clf_scores > 0).float() + + log_base = torch.log(base_probs.clamp(min=1e-10)) + log_tilted = log_base + beta * agg_scores + torch.log(validity_mask + 1e-10) + log_max = log_tilted.max() + + if torch.isinf(log_max) or torch.isnan(log_max): + final_probs = base_probs.clamp(min=1e-10) + else: + tilted = torch.exp(log_tilted - log_max) + psum = tilted.sum() + final_probs = tilted / psum if psum > 1e-10 else base_probs.clamp(min=1e-10) + + final_probs = final_probs.clamp(min=1e-10) + final_probs = final_probs / final_probs.sum() + + selected_idx = torch.multinomial(final_probs, 1).item() + selected_type = candidates[selected_idx].item() + selected_score = agg_scores[selected_idx].item() + + if self.args.use_acceptance and selected_score < current_score: + return x_idx, e_idx, False + + if selected_type == current_type: + return x_idx, e_idx, False + + # All scorers already ran in the candidate loop above (no two-stage), + # so the selected_score is already the full aggregated score. + if ptype == "A": + x_idx = x_idx.clone(); x_idx[pos] = selected_type + return x_idx, e_idx, True + else: + r, c = pos + e_idx = e_idx.clone(); e_idx[r, c] = selected_type; e_idx[c, r] = selected_type + return x_idx, e_idx, True + + def _hybrid_guidance( + self, + x_idx: torch.Tensor, e_idx: torch.Tensor, + ptype: str, pos, + pred_X_i: torch.Tensor, pred_E_i: torch.Tensor, + beta: float, weights: torch.Tensor, current_score: float, progress: float, n: int, + ) -> Tuple[torch.Tensor, torch.Tensor, bool]: + """BoK (exploration) for steps < 50%; exp_tilt (refinement) for steps ≥ 50%.""" + if progress < 0.5: + return self._best_of_k_guidance( + x_idx, e_idx, ptype, pos, pred_X_i, pred_E_i, weights, current_score, n) + else: + return self._exponential_tilt_guidance( + x_idx, e_idx, ptype, pos, pred_X_i, pred_E_i, beta, weights, current_score, n) + + # ------------------------------------------------------------------------- + # Main generation loop — local-edit style (Algorithm 2 on graphs) + # ------------------------------------------------------------------------- + + def generate(self) -> list: + """ + Run local-edit guided generation. + + Each step picks one position (atom or edge pair, rotating through all positions), + queries the model, tries all candidate types, and commits the best-scoring one. + Improvements persist across all steps. + """ + X, E, y, node_mask, n_nodes = self.generate_x0() + + batch_size = self.args.num_samples + n_atom_types = len(self.atom_decoder) + n_bond_types = E.shape[-1] # read from model tensor, not hardcoded + + # weights apply to the soft scorers only (len = num_objectives). + if self.args.weights is None: + weights = torch.tensor( + [1.0 / self.num_objectives] * self.num_objectives, + device=self.device, + ).view(-1, 1) + else: + raw_w = list(self.args.weights) + # Backward compat: if too many weights are passed (e.g. the + # old 5-vector form with classifier+fast leading), strip the + # extra leading entries so the trailing positions still line up + # with the connectivity scorer. + while len(raw_w) > self.num_objectives: + raw_w = raw_w[1:] + if len(raw_w) != self.num_objectives: + raise ValueError( + f"len(weights)={len(raw_w)} must equal num_objectives=" + f"{self.num_objectives} (got {self.args.weights})" + ) + weights = torch.tensor(raw_w, device=self.device).view(-1, 1) + + # Position schedule: atoms first, then upper-triangle edge pairs. + # Uses n_max so every atom and edge in the largest graph gets visited. + n_max = n_nodes.max().item() + atom_positions = [("A", p) for p in range(n_max)] + edge_positions = [("E", (r, c)) for r in range(n_max) for c in range(r + 1, n_max)] + all_positions = edge_positions + atom_positions + period = len(all_positions) + + warmup_steps = min(getattr(self.args, 'warmup_steps', 0), self.sample_T - 1) + guided_steps = self.sample_T - warmup_steps + + _gm_desc = { + "bok": "exhaustive atom/bond search (model logits unused)", + "exp_tilt": "model-prior × exp(β·score) sampling", + "hybrid": "bok → exp_tilt at 50% progress", + }.get(self.guidance_method.value, "") + print(f"\nGuidance: {self.guidance_method.value} ({_gm_desc})") + print(f"Weights: {weights.squeeze().tolist()}") + print(f"β range: [{self.args.beta_min}, {self.args.beta_max}]") + print(f"Schedule: {n_max} atoms + {n_max*(n_max-1)//2} edges = {period} positions, " + f"{guided_steps} guided steps (positions sampled per-step by model disagreement)") + if warmup_steps: + print(f"Warmup: {warmup_steps} DeFoG denoising steps " + f"(t=0→{warmup_steps/self.sample_T:.2f}) before guidance") + + with torch.no_grad(): + # ------------------------------------------------------------------ + # Warmup: run DeFoG's own denoising kernel to get structured starting + # structures. Guidance operates on noise; warmup replaces those first + # steps with proper flow-matching transitions so guided loop starts from + # real chemistry rather than the limit distribution. + # ------------------------------------------------------------------ + if warmup_steps: + for t_int in tqdm(range(warmup_steps), desc="DeFoG warmup"): + t_array = t_int * torch.ones((batch_size, 1), device=self.device).float() + t_norm = t_array / self.sample_T + if "absorb" in self.model.cfg.model.transition and t_int == 0: + t_norm = t_norm + 1e-6 + s_array = t_array + 1 + s_norm = s_array / self.sample_T + t_norm = self.time_distorter.sample_ft(t_norm, self.model.cfg.sample.time_distortion) + s_norm = self.time_distorter.sample_ft(s_norm, self.model.cfg.sample.time_distortion) + sampled_s, _ = self.model.sample_p_zs_given_zt(t_norm, s_norm, X, E, y, node_mask) + X, E, y = sampled_s.X, sampled_s.E, sampled_s.y + X, E = self._fix_termini(X, E, n_nodes) # re-pin after each warmup step + + warmup_mols = self._to_molecule_list(X, E, n_nodes) + current_scores = self._get_scores(warmup_mols) + warmup_agg = self._compute_aggregated_score(current_scores, weights) + print(f"\nPost-warmup scores: {warmup_agg.cpu().numpy()}") + + for t_int in tqdm(range(warmup_steps, self.sample_T), desc="DeFoG local-edit"): + + progress = t_int / max(self.sample_T - 1, 1) + beta = self.args.beta_min + (self.args.beta_max - self.args.beta_min) * progress + + t_array = t_int * torch.ones((batch_size, 1), device=self.device).float() + t_norm = t_array / self.sample_T + + if "absorb" in self.model.cfg.model.transition and t_norm.min() < 1e-6: + t_norm = t_norm + 1e-6 + + t_norm = self.time_distorter.sample_ft(t_norm, self.model.cfg.sample.time_distortion) + + noisy_data = {"X_t": X, "E_t": E, "y_t": y, "t": t_norm, "node_mask": node_mask} + extra_data = self.model.compute_extra_data(noisy_data) + pred = self.model.forward(noisy_data, extra_data, node_mask) + pred_X = F.softmax(pred.X, dim=-1) # [B, n_max, d_X] + pred_E = F.softmax(pred.E, dim=-1) # [B, n_max, n_max, d_E] + + # Mask disallowed atom types and renormalize + pred_X = pred_X * self.vocab_mask + pred_X = pred_X / pred_X.sum(dim=-1, keepdim=True).clamp(min=1e-10) + + # Score cache: only mols changed in the previous step's commit + # have stale cache entries. Use cached `current_scores` directly + # (initialized post-warmup; refreshed for changed indices below). + current_agg = self._compute_aggregated_score(current_scores, weights) + + if t_int == warmup_steps: + print(f"\nInitial scores: {current_scores.cpu().numpy()}") + + # ── Position sampling weighted by model disagreement ──────────── + # Per-position disagreement = 1 − p_θ(current_type | context). + # High value ⇒ model wants to change this slot ⇒ worth visiting. + # Pinned-terminus positions get weight 0 so they're never sampled. + _ttype = getattr(self.args, 'fix_termini', None) + _cfg = self._TERMINUS_CONFIGS[_ttype] if _ttype else None + + # Atom disagreement: gather p_θ(current_type) per atom slot, average over batch. + _x_cur = X.argmax(-1) # [B, n_max] + _atom_p_cur = pred_X.gather(-1, _x_cur.unsqueeze(-1)).squeeze(-1) # [B, n_max] + _atom_dis = (1.0 - _atom_p_cur).mean(0) # [n_max] + # Edge disagreement: same idea over edge slots. + _e_cur = E.argmax(-1) # [B, n_max, n_max] + _edge_p_cur = pred_E.gather(-1, _e_cur.unsqueeze(-1)).squeeze(-1) # [B, n_max, n_max] + _edge_dis = (1.0 - _edge_p_cur).mean(0) # [n_max, n_max] + + _pos_weights = torch.zeros(period, device=self.device) + for _idx, (_pt, _ps) in enumerate(all_positions): + if _pt == "A": + if _cfg and _ps in _cfg['fixed_atom_pos']: + continue + _pos_weights[_idx] = _atom_dis[_ps] + else: + _r, _c = _ps + if _cfg and (_r in _cfg['fixed_o_nodes'] or _c in _cfg['fixed_o_nodes'] + or _ps in _cfg['fixed_edge_pos']): + continue + _pos_weights[_idx] = _edge_dis[_r, _c] + + # Fall back to uniform if model is fully confident everywhere. + if _pos_weights.sum() < 1e-10: + _pos_weights = torch.ones_like(_pos_weights) + if _cfg: + for _idx, (_pt, _ps) in enumerate(all_positions): + if _pt == "A" and _ps in _cfg['fixed_atom_pos']: + _pos_weights[_idx] = 0.0 + elif _pt == "E": + _r, _c = _ps + if (_r in _cfg['fixed_o_nodes'] or _c in _cfg['fixed_o_nodes'] + or _ps in _cfg['fixed_edge_pos']): + _pos_weights[_idx] = 0.0 + + # Position sampling mode: + # "weighted" (default) — multinomial sample over all eligible positions, + # weighted by disagreement (long-tail exploration) + # "topk" — zero out all but top-K most-disagreed positions + # before sampling (focused exploitation) + _pos_mode = getattr(self.args, 'position_sampling', 'weighted') + if _pos_mode == 'topk': + _k = min(getattr(self.args, 'top_positions', 50), period) + _topk = torch.topk(_pos_weights, _k) + _mask = torch.zeros_like(_pos_weights) + _mask[_topk.indices] = _pos_weights[_topk.indices] + _pos_weights = _mask + if _pos_weights.sum() < 1e-10: + _pos_weights = torch.ones_like(_pos_weights) + + _sampled_idx = torch.multinomial(_pos_weights, 1).item() + ptype, pos = all_positions[_sampled_idx] + + new_X = X.clone() + new_E = E.clone() + + improved_indices = [] + for i in range(batch_size): + n = n_nodes[i].item() + # Current graph as index tensors, clamped to real atom/bond types + x_idx = X[i, :n].argmax(-1).cpu().clamp(0, n_atom_types - 1) + e_idx = E[i, :n, :n].argmax(-1).cpu().clamp(0, n_bond_types - 1) + current_score_i = current_agg[i].item() + + pred_X_i = pred_X[i] + pred_E_i = pred_E[i] + + if self.guidance_method == GuidanceMethod.BEST_OF_K: + x_idx, e_idx, changed = self._best_of_k_guidance( + x_idx, e_idx, ptype, pos, pred_X_i, pred_E_i, + weights, current_score_i, n) + elif self.guidance_method == GuidanceMethod.EXPONENTIAL_TILT: + x_idx, e_idx, changed = self._exponential_tilt_guidance( + x_idx, e_idx, ptype, pos, pred_X_i, pred_E_i, + beta, weights, current_score_i, n) + elif self.guidance_method == GuidanceMethod.HYBRID: + x_idx, e_idx, changed = self._hybrid_guidance( + x_idx, e_idx, ptype, pos, pred_X_i, pred_E_i, + beta, weights, current_score_i, progress, n) + + if changed: + improved_indices.append(i) + + new_X[i, :n] = F.one_hot(x_idx.long().to(self.device), X.shape[-1]).float() + new_E[i, :n, :n] = F.one_hot(e_idx.long().to(self.device), E.shape[-1]).float() + + X, E = new_X, new_E + X, E = self._fix_termini(X, E, n_nodes) # prevent any reversion + + if improved_indices: + # Only re-score the molecules that actually changed. Stitch the + # new column scores into `current_scores` (the cross-step cache). + post_mols = self._to_molecule_list(X, E, n_nodes) + changed_mols = [post_mols[i] for i in improved_indices] + changed_scores = self._get_scores(changed_mols) # [num_obj, len(changed)] + for j, i in enumerate(improved_indices): + current_scores[:, i] = changed_scores[:, j] + new_agg = self._compute_aggregated_score(current_scores, weights) + score_improved = [i for i in improved_indices + if new_agg[i].item() > current_agg[i].item()] + if score_improved: + print(f"\nStep {t_int} [{ptype} pos={pos}]: improved {score_improved}") + for i in score_improved: + print(f" [{i}] {current_agg[i]:.4f} → {new_agg[i]:.4f}") + + if self.tracker: + self.tracker.log_step( + t_int, current_scores[0], improved_indices, + guidance_info={"ptype": ptype, "pos": str(pos)} + ) + if t_int % 10 == 0 or t_int == self.sample_T - 1: + self.tracker.print_step_summary( + t_int, current_scores[0], guidance_method="local_edit" + ) + + # Strip virtual classes, collapse one-hot → indices + X, E, y = self.model.noise_dist.ignore_virtual_classes(X, E, y) + final = PlaceHolder(X=X, E=E, y=y).mask(node_mask, collapse=True) + return self._to_molecule_list(final.X, final.E, n_nodes) + + +# --------------------------------------------------------------------------- +# Main +# --------------------------------------------------------------------------- + +def main(args): + # PROTAC source dirs already on sys.path (set at module load above). + # Re-assert here for safety in case main() is called from a wrapper. + _src_root = os.path.normpath( + os.path.join(os.path.dirname(os.path.abspath(__file__)), "../src") + ) + if _src_root not in sys.path: + sys.path.insert(0, _src_root) + for _sub in ("classifier", "protac"): + _p = os.path.join(_src_root, _sub) + if _p not in sys.path: + sys.path.insert(0, _p) + + from rdkit import Chem + from rdkit.Chem import Descriptors, rdMolDescriptors + from protac_analyzer import PROTACAnalyzer + from protac_classifier import PROTACClassifier, EGFRPROPKScorer, PROTACRDKitScorer, PROTACLinkerSAScorer, PROTACLinkerConnectivityScorer, _graph_to_mol + _pmod_name = getattr(args, 'protac_module', 'ErlotinibVHL') + import importlib as _il + _pmod = _il.import_module(f"protac.{_pmod_name}") + WARHEAD_MOL = _pmod.WARHEAD_MOL + E3_MOL = _pmod.E3_MOL + _ProtacBuilder = _pmod.Builder + + class PreassembledPROTACScorer: + """ + Fast linker scorer: no PROTAC assembly at scoring time. + + Pre-computes warhead (EGFR erlotinib) + E3 ligase (VHL) contributions to + Scores linker quality using a logistic regression classifier trained to + distinguish real PROTAC linkers (COOH-terminated, from PROTAC-DB) from + generated junk (N-COOH, N-F, S-F, disconnected, etc.). + + Returns score in [0, 2]: + 0 — disconnected or unsanitizable linker + max_frag/n_atoms — soft connectivity gradient for disconnected mols + 1 + clf_prob — [1, 2] for connected mols; clf_prob ∈ [0,1] is + the classifier's probability of being a real linker + + Use as objectives[0] with sa_scorer as objectives[1]. + Full assembly is still run after generation for final validity reporting. + """ + _ATOM_MIN, _ATOM_MAX = 3, 20 + + # Hard liability filters (same set as ChemScorer / PROTACClassifier). + _LIABILITY_PATS = [ + Chem.MolFromSmarts('[NX3][NX3]'), # hydrazide + Chem.MolFromSmarts('[#7]=[#7]'), # azo + Chem.MolFromSmarts('[N+][O-]'), # N-oxide + Chem.MolFromSmarts('[#7]-[OX2]'), # N-O + Chem.MolFromSmarts('[NX3]C(=[OX1])[OX2H1]'), # carbamate + ] + + def __init__(self, atom_decoder, clf_path): + import pickle + from rdkit.Chem import AllChem as _AllChem + self.atom_decoder = atom_decoder + self._allchem = _AllChem + with open(clf_path, 'rb') as f: + saved = pickle.load(f) + self._clf = saved['clf'] + print(f"[PreassembledPROTACScorer] loaded linker quality classifier " + f"({len(saved['pos_smiles'])} pos / {len(saved['neg_smiles'])} neg)") + + def _fingerprint(self, mol): + import numpy as np + fp = self._allchem.GetMorganFingerprintAsBitVect(mol, radius=2, nBits=1024) + return np.array(list(fp), dtype=np.float32).reshape(1, -1) + + def __call__(self, molecule_list, mols=None): + from protac_classifier import prebuild_mols as _prebuild + if mols is None: + mols = _prebuild(molecule_list, self.atom_decoder) + scores = [] + for mol in mols: + if mol is None: + scores.append(0.0) + continue + frag_mols = Chem.GetMolFrags(mol, asMols=True) + if len(frag_mols) > 1: + largest = max(frag_mols, key=lambda f: f.GetNumHeavyAtoms()) + n_heavy_largest = largest.GetNumHeavyAtoms() + if n_heavy_largest < self._ATOM_MIN: + scores.append(0.0) + continue + if any(largest.HasSubstructMatch(p) for p in self._LIABILITY_PATS): + scores.append(0.0) + continue + frac = n_heavy_largest / mol.GetNumHeavyAtoms() + try: + prob = float(self._clf.predict_proba(self._fingerprint(largest))[0, 1]) + except Exception: + prob = 0.0 + scores.append(prob * frac) + continue + n_heavy = mol.GetNumHeavyAtoms() + if not (self._ATOM_MIN <= n_heavy <= self._ATOM_MAX): + scores.append(0.0) + continue + if any(mol.HasSubstructMatch(p) for p in self._LIABILITY_PATS): + scores.append(0.0) + continue + try: + prob = float(self._clf.predict_proba(self._fingerprint(mol))[0, 1]) + except Exception: + prob = 0.0 + scores.append(prob) + return torch.tensor(scores, dtype=torch.float32) + + class PROTACLinkerChemScorer: + """ + Scores linker chemistry toward assembled PROTAC target ranges (no assembly needed). + MW and RotBonds windows are derived by subtracting the fixed warhead+E3 offset from + the assembled PROTAC target ranges [771-1108 Da, 12-25 RotBonds]. + logP scored directly on linker (training mean 0.48±1.37). + Hard zero for MC liabilities: hydrazines (N–N), azo (N=N), N-oxides, + any N–O single bond (hydroxylamines, alkoxyamines, oxime ethers), and + carbamates (N directly bonded to a COOH carbonyl C). + """ + # Assembled PROTAC target ranges (from PROTAC-DB) + _PROTAC_MW_LO, _PROTAC_MW_HI = 771.0, 1108.0 + _PROTAC_ROTB_LO, _PROTAC_ROTB_HI = 12.0, 25.0 + + _ETHER_O = Chem.MolFromSmarts('[OX2;!$(O=C)]') + _HYDRAZINE = Chem.MolFromSmarts('[NX3][NX3]') # N–N single (incl. hydrazine, hydrazide) + _AZO = Chem.MolFromSmarts('[#7]=[#7]') # N=N (azo, diazo) + _NOXIDE = Chem.MolFromSmarts('[N+][O-]') + _NO_BOND = Chem.MolFromSmarts('[#7]-[OX2]') # any N–O single bond (catches hydroxylamines, alkoxyamines, oxime ethers — sp2 + sp3) + _CARBAMATE = Chem.MolFromSmarts('[NX3]C(=[OX1])[OX2H1]') # N directly bonded to COOH carbonyl C — kills cooh-mode "diacid" candidates that grew an N next to a pinned carboxyl. Does NOT match α-amino acids (N–CH–COOH) where N is on the α-C, not the carbonyl. + + @staticmethod + def _trapezoid(v, lo, lo_ramp, hi_ramp, hi): + if v <= lo or v >= hi: return 0.0 + if v <= lo_ramp: return (v - lo) / (lo_ramp - lo) + if v >= hi_ramp: return (hi - v) / (hi - hi_ramp) + return 1.0 + + def __init__(self, atom_decoder, warhead_mol=None, e3_mol=None): + from rdkit.Chem import Descriptors as _Desc + self.atom_decoder = atom_decoder + self._logp = _Desc.MolLogP + self._mw = _Desc.MolWt + self._rotb = _Desc.NumRotatableBonds + + # Compute fixed warhead+E3 offset once (subtract 2×18 Da for two bond formations) + if warhead_mol is not None and e3_mol is not None: + fixed_mw = _Desc.MolWt(warhead_mol) + _Desc.MolWt(e3_mol) - 36.0 + fixed_rotb = float(_Desc.NumRotatableBonds(warhead_mol) + + _Desc.NumRotatableBonds(e3_mol)) + else: + fixed_mw, fixed_rotb = 0.0, 0.0 + + # Derive linker-level target windows; disable guidance if window collapses + _MW_MIN_RANGE = 50.0 # Da — skip MW guidance if flat-top narrower than this + _ROTB_MIN_RANGE = 3.0 # bonds — skip RotB guidance if flat-top narrower than this + mw_lo = max(0.0, self._PROTAC_MW_LO - fixed_mw) + mw_hi = max(0.0, self._PROTAC_MW_HI - fixed_mw) + rotb_lo = max(0.0, self._PROTAC_ROTB_LO - fixed_rotb) + rotb_hi = max(0.0, self._PROTAC_ROTB_HI - fixed_rotb) + shoulder = 0.2 + mw_span = mw_hi - mw_lo + rotb_span = rotb_hi - rotb_lo + self._mw_active = mw_span >= _MW_MIN_RANGE + self._rotb_active = rotb_span >= _ROTB_MIN_RANGE + if self._mw_active: + self._mw_window = (mw_lo - mw_span*shoulder, mw_lo, mw_hi, mw_hi + mw_span*shoulder) + if self._rotb_active: + self._rotb_window = (rotb_lo - rotb_span*shoulder, rotb_lo, rotb_hi, rotb_hi + rotb_span*shoulder) + print(f"[ChemScorer] linker MW target: " + f"[{mw_lo:.0f}, {mw_hi:.0f}] Da (fixed {fixed_mw:.0f} Da)" + f"{'' if self._mw_active else ' ← SKIPPED (window too narrow)'}") + print(f"[ChemScorer] linker RotB target: " + f"[{rotb_lo:.0f}, {rotb_hi:.0f}] (fixed {fixed_rotb:.0f})" + f"{'' if self._rotb_active else ' ← SKIPPED (window too narrow)'}") + + def __call__(self, molecule_list, mols=None): + from protac_classifier import prebuild_mols as _prebuild + if mols is None: + mols = _prebuild(molecule_list, self.atom_decoder) + scores = [] + for mol in mols: + if mol is None: + scores.append(0.0); continue + if len(Chem.GetMolFrags(mol)) > 1: + scores.append(0.0); continue + if (mol.HasSubstructMatch(self._HYDRAZINE) or + mol.HasSubstructMatch(self._AZO) or + mol.HasSubstructMatch(self._NOXIDE) or + mol.HasSubstructMatch(self._NO_BOND) or + mol.HasSubstructMatch(self._CARBAMATE)): + scores.append(0.0); continue + n_ether = len(mol.GetSubstructMatches(self._ETHER_O)) + ether_score = min(n_ether / 4.0, 1.0) + try: + logp = self._logp(mol) + mw = self._mw(mol) + rotb = float(self._rotb(mol)) + except Exception: + logp, mw, rotb = 5.0, 500.0, 20.0 + logp_score = self._trapezoid(logp, -3.0, -1.0, 2.0, 5.0) + mw_score = self._trapezoid(mw, *self._mw_window) if self._mw_active else 1.0 + rotb_score = self._trapezoid(rotb, *self._rotb_window) if self._rotb_active else 1.0 + scores.append(0.25 * ether_score + 0.25 * logp_score + + 0.25 * mw_score + 0.25 * rotb_score) + return torch.tensor(scores, dtype=torch.float32) + + device = torch.device("cuda" if torch.cuda.is_available() else "cpu") + print(f"Device: {device}") + + # Load DeFoG model + # load_from_checkpoint fails because train_metrics/sampling_metrics are not saved in hparams. + # Instead: pull cfg + dataset_infos directly from the checkpoint, pass dummy metrics. + print(f"Loading DeFoG checkpoint: {args.checkpoint}") + from graph_discrete_flow_model import GraphDiscreteFlowModel + from analysis.visualization import MolecularVisualization + + class _DummyMetrics: + def __call__(self, *a, **kw): return {} + def reset(self): pass + def log_epoch_metrics(self, *a, **kw): pass + + raw_ckpt = torch.load(args.checkpoint, map_location='cpu', weights_only=False) + hp = raw_ckpt['hyper_parameters'] + model = GraphDiscreteFlowModel( + cfg=hp['cfg'], + dataset_infos=hp['dataset_infos'], + train_metrics=_DummyMetrics(), + sampling_metrics=_DummyMetrics(), + visualization_tools=hp.get('visualization_tools') or MolecularVisualization( + remove_h=True, dataset_infos=hp['dataset_infos'] + ), + extra_features=hp.get('extra_features') or _DummyMetrics(), + domain_features=hp.get('domain_features') or _DummyMetrics(), + test_labels=hp.get('test_labels'), + ) + model.load_state_dict(raw_ckpt['state_dict'], strict=False) + model.to(device) + model.eval() + print("Model loaded.") + + _KNOWN_DECODERS = { + "moses": ["C", "N", "S", "O", "F", "Cl", "Br", "H"], + "zinc": ["C", "N", "O", "F", "P", "S", "Cl", "Br", "I"], + "qm9": ["C", "N", "O", "F"], + "guacamol": ["C", "N", "O", "F", "P", "S", "Cl", "Br", "I"], + } + if args.dataset is not None: + atom_decoder = _KNOWN_DECODERS[args.dataset] + print(f"Atom decoder (from --dataset {args.dataset}): {atom_decoder}") + else: + atom_decoder = model.dataset_info.atom_decoder + print(f"Atom decoder (from checkpoint): {atom_decoder}") + + # Build objectives + # Guidance SMARTS: linker must have at least one reactive attachment per end. + # COOH = [CX3](=[OX1])[OX2H1] — direct amide bond + # CHO = [CX3H1](=[OX1]) — post-assembly aldehyde, restored to COOH + # CH3 = [CX4H3] — terminal methyl for C-N alkylation + # When fix_termini=methyl the CH3 groups are pre-pinned so they match immediately, + # making the attachment score trivially 2 and letting other objectives steer. + if args.fix_termini == 'methyl': + _ATTACH_SMARTS = "[$([CX3;!$([CX3][N,n])](=[OX1])[OX2H1]),$([CX3H1](=[OX1])),$([CX4H3])]" + elif args.fix_termini == 'amine': + # Linker presents N termini; warhead/E3 provide COOH electrophiles. + _ATTACH_SMARTS = "[NX3;!H0;!$(NC=O);!$(NS=O);!$(N=O)]" + elif args.fix_termini == 'amino_acid': + # Linker presents one NH2 (warhead end) + one COOH (VHL end). + # Match either — assembly score requires ≥2 hits (one of each type). + _ATTACH_SMARTS = "[$([NX3H2]),$([CX3](=[OX1])[OX2H1])]" + else: + _ATTACH_SMARTS = "[$([CX3;!$([CX3][N,n])](=[OX1])[OX2H1]),$([CX3H1](=[OX1]))]" + analyzer = PROTACAnalyzer(WARHEAD_MOL, E3_MOL, + _ATTACH_SMARTS, _ATTACH_SMARTS, + sa_score_max=5.0) + builder = _ProtacBuilder() + classifier = PROTACClassifier(analyzer, builder, atom_decoder) + classifier.fix_termini = args.fix_termini + conn_scorer = PROTACLinkerConnectivityScorer(atom_decoder) + if args.fix_termini: + # Anchor nodes for the connectivity scorer: halves its soft score when the + # two termini end up in different fragments, so guidance is steered toward + # bridging the warhead/E3 anchors specifically. + conn_scorer.anchor_nodes = DeFoGGenerator._TERMINUS_CONFIGS[args.fix_termini]['anchor_nodes'] + sa_scorer = PROTACLinkerSAScorer(atom_decoder, sa_threshold=4.5) + + if getattr(args, 'fast_scoring', False): + if args.fix_termini not in ('cooh', 'amine', 'amino_acid'): + raise ValueError("--fast_scoring requires --fix_termini cooh, amine, or amino_acid") + # Classifier dispatch priority: + # 1. Explicit --clf_path on CLI (override) + # 2. protac_linker_clf_.pkl (target-specific, if present) + # 3. protac_linker_clf_.pkl (termini-specific fallback) + # 4. protac_linker_clf.pkl (generic default) + _termini_clf = { + 'amine': "protac_linker_clf_amine.pkl", + 'amino_acid': "protac_linker_clf_amino_acid.pkl", + }.get(args.fix_termini, "protac_linker_clf.pkl") + _clf_dir = Path(__file__).resolve().parents[1] / "src" / "classifier" + _module_clf = f"protac_linker_clf_{args.protac_module}.pkl" + _module_path = _clf_dir / _module_clf + if getattr(args, 'clf_path', None): + _clf_path = args.clf_path + elif _module_path.exists(): + _clf_path = str(_module_path) + print(f"[fast_scoring] using target-specific classifier: {_module_clf}") + else: + _clf_path = str(_clf_dir / _termini_clf) + print(f"[fast_scoring] using termini classifier: {_termini_clf}") + chem_scorer = PROTACLinkerChemScorer(atom_decoder, WARHEAD_MOL, E3_MOL) + # classifier is the hard validity gate, not in the soft sum. + # PreassembledPROTACScorer was dropped after the ablation showed it + # hurts AsmVal/DM when weighted up. + OBJECTIVE_FUNCTIONS = [sa_scorer, chem_scorer, conn_scorer] + print("Scoring mode: FAST (SA + linker chem + connectivity; PROTACClassifier as hard gate)") + else: + if not getattr(args, 'model_dir', None): + raise ValueError("--model_dir is required for full scoring mode (or use --fast_scoring)") + pk_scorer = EGFRPROPKScorer(builder, args.model_dir, atom_decoder) + pk_scorer.fix_termini = args.fix_termini + prop_scorer = PROTACRDKitScorer(builder, atom_decoder) + prop_scorer.fix_termini = args.fix_termini + OBJECTIVE_FUNCTIONS = [pk_scorer, prop_scorer, sa_scorer, conn_scorer] + print("Scoring mode: FULL (PROPK + RDKit + SA + connectivity; PROTACClassifier as hard gate)") + + tracker = GenerationTracker(output_dir=args.output_dir) + generator = DeFoGGenerator(model, atom_decoder, OBJECTIVE_FUNCTIONS, args, + validity_fn=classifier, tracker=tracker) + + all_molecules = [] + + for batch_idx in range(args.num_batches): + print(f"\n{'=' * 60}") + print(f"BATCH {batch_idx + 1}/{args.num_batches}") + print(f"{'=' * 60}") + + molecule_list = generator.generate() + final_scores = generator._get_scores(molecule_list) + + print(f"\n--- Batch {batch_idx + 1} Results ---") + print(f"Validity scores: {final_scores[0].cpu().numpy()}") + + all_molecules.extend(molecule_list) + + linker_mols = [] + for atom_types, edge_types in molecule_list: + try: + mol = _graph_to_mol(atom_types, edge_types, atom_decoder) + Chem.SanitizeMol(mol) + linker_mols.append(mol) + except Exception: + linker_mols.append(Chem.RWMol()) + detailed = analyzer.get_detailed_scores(linker_mols) + tracker.log_final(molecule_list, detailed) + + tracker.print_final_summary() + tracker.save(filename_prefix="defog_local_edit") + + # Strict final validation — attempt actual assembly via builder (NH2 or reactive NH) + # This is the ground truth: if builder.assemble() succeeds, the linker is genuinely + # assembly-ready regardless of which N type was used. + strict_pass = 0 + print("\n=== Strict assembly-ready check (actual RDKit assembly attempt) ===") + with open(args.output_file, "w") as f: + for atom_types, edge_types in all_molecules: + try: + mol = _graph_to_mol(atom_types, edge_types, atom_decoder) + Chem.SanitizeMol(mol) + smi = Chem.MolToSmiles(mol) + # Reject disconnected molecules — a valid linker must be a single fragment + if "." in smi: + f.write(f"DISCONNECTED {smi}\n") + continue + try: + amide_only_strict = (args.fix_termini == 'cooh') + builder.assemble(mol, return_all=False, amide_only=amide_only_strict) + tag = "AssemblyReady" + strict_pass += 1 + except Exception: + tag = "Valid" + f.write(f"{tag} {smi}\n") + except Exception: + f.write("INVALID\n") + print(f"Assembly-ready (strict): {strict_pass}/{len(all_molecules)}") + + print(f"\nSMILES saved to: {args.output_file}") + + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description="DeFoG Guided PROTAC Linker Generation") + + # Model + parser.add_argument("--checkpoint", type=str, required=True, + help="Path to DeFoG model checkpoint (.ckpt)") + parser.add_argument("--model_dir", type=str, default=None, + help="Path to EGFR-PROPK models directory (required unless --fast_scoring)") + parser.add_argument("--clf_path", type=str, default=None, + help="Path to protac_linker_clf.pkl (default: smiles/protac_linker_clf.pkl)") + parser.add_argument("--protac_module", type=str, default="ErlotinibVHL", + help="Builder module name under MoCA/smiles/protac/ " + "(e.g. ErlotinibVHL, ARCRBN). Must export WARHEAD_MOL, E3_MOL, Builder.") + parser.add_argument("--dataset", type=str, default=None, + choices=["moses", "zinc", "qm9", "guacamol"], + help="Override atom decoder (default: read from checkpoint)") + + # Generation + parser.add_argument("--num_samples", type=int, default=10) + parser.add_argument("--num_batches", type=int, default=5) + parser.add_argument("--num_steps", type=int, default=None, + help="Override denoising steps (default: read from checkpoint, typically 1000)") + parser.add_argument("--num_nodes", type=int, default=None, + help="Fixed number of linker atoms (None = sample from node_dist)") + parser.add_argument("--min_nodes", type=int, default=10) + parser.add_argument("--max_nodes", type=int, default=25) + + # Warmup: run DeFoG's own denoising kernel for this many steps before guided local edits. + # Replaces the first N steps of the loop with proper flow-matching transitions so + # guidance starts from structured molecules rather than pure limit-distribution noise. + # Good default: 40–60% of --num_steps (e.g., 400 for a 1000-step run). + parser.add_argument("--warmup_steps", type=int, default=0, + help="DeFoG denoising steps before guided local-edit loop (default: 0 = disabled)") + + # Guidance — one graph position per step, mirrors CupOfMoca's per-token approach + parser.add_argument("--guidance_method", type=str, default="exp_tilt", + choices=["bok", "exp_tilt", "hybrid"], + help="exp_tilt (default): use DeFoG model logits as base prob, tilt by score (preserves " + "learned chemistry like ring closures). bok: pure score-driven brute force " + "(ignores model — empirically kills ring formation). hybrid: bok→exp_tilt.") + parser.add_argument("--beta_min", type=float, default=1.0, + help="Initial guidance strength β (annealed from beta_min → beta_max)") + parser.add_argument("--beta_max", type=float, default=20.0, + help="Final guidance strength β") + parser.add_argument("--top_k", type=int, default=9, + help="Atom-type candidates for exp_tilt (default: all types)") + parser.add_argument("--use_acceptance", action="store_true", + help="Reject exp_tilt proposals that lower the score (mirrors CupOfMoca)") + parser.add_argument("--score_aggregation", type=str, default="weighted_sum", + choices=["weighted_sum", "weighted_min"]) + parser.add_argument("--weights", type=float, nargs="+", default=None, + help="Objective weights e.g. 1.0 0.5 0.5") + + # Position-sampling strategy for the per-step position pick + parser.add_argument("--position_sampling", type=str, default="weighted", + choices=["weighted", "topk"], + help="weighted (default): multinomial across all eligible positions " + "weighted by 1−p_θ(current_type) — long-tail exploration. " + "topk: zero out all but the top-K most-disagreed positions, then " + "sample within those — focused exploitation.") + parser.add_argument("--top_positions", type=int, default=50, + help="K for --position_sampling topk (default 50). " + "Smaller = more focused; larger = more exploration. " + "Ignored when --position_sampling weighted.") + + # Terminus-conditioned generation + # Pre-pins reactive terminus groups so the attachment score is satisfied immediately + # and guidance concentrates on connecting the bridge and optimising other objectives. + # cooh — two COOH groups at nodes 0-5 (amide-bond assembly path) + # methyl — CH3(0)–CH2(1)…CH2(2)–CH3(3) scaffold (C-N alkylation path, 77% of PROTAC-DB) + parser.add_argument("--fix_termini", default=None, + choices=["cooh", "methyl", "amine", "amino_acid"], + help="Pin terminus groups: 'cooh' (nodes 0-5, amide path), " + "'methyl' (nodes 0-3, C-N alkylation path), " + "'amine' (nodes 0-1, N termini — warhead/E3 provide COOH), " + "'amino_acid' (nodes 0-3, asymmetric N+COOH — for BRD4-VHL)") + + # Initial generation + parser.add_argument("--require_valid_x0", action="store_true") + parser.add_argument("--max_x0_retries", type=int, default=10) + + # Fast scoring: skip full PROTAC assembly at every step. + # Pre-computes warhead + E3 ligase property contributions (MW, logP, RotB) once; + # scores each candidate linker by estimating full PROTAC properties via offsets. + # Eliminates PROTACAnalyzer assembly calls (~10-50x faster per scoring step). + # Only valid with --fix_termini cooh (COOH termini guaranteed, so assembly check is moot). + # Reverts to full assembly for final validity check after generation. + parser.add_argument("--fast_scoring", action="store_true", + help="Use PreassembledPROTACScorer: skip assembly, estimate PROTAC " + "properties via warhead+E3 offsets. Supports cooh, amine, and " + "amino_acid (each has its own dedicated classifier).") + + # Output + parser.add_argument("--output_file", type=str, default="./protac_linkers.smi") + parser.add_argument("--output_dir", type=str, default="./generation_logs") + parser.add_argument("--seed", type=int, default=None) + + args = parser.parse_args() + + if args.fix_termini: + cfg = DeFoGGenerator._TERMINUS_CONFIGS[args.fix_termini] + if args.min_nodes < cfg['min_total_nodes']: + args.min_nodes = cfg['min_total_nodes'] + print(f"--fix_termini {args.fix_termini} requires at least {cfg['min_total_nodes']} nodes; " + f"setting --min_nodes {cfg['min_total_nodes']}") + + if args.seed is not None: + random.seed(args.seed) + np.random.seed(args.seed) + torch.manual_seed(args.seed) + if torch.cuda.is_available(): + torch.cuda.manual_seed_all(args.seed) + + main(args) \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/scripts/runs/ablation_egfr.py b/CupOFMoCA-PROTAC/scripts/runs/ablation_egfr.py new file mode 100644 index 0000000000000000000000000000000000000000..951d7a0b4b78569ee42b66c06215bd0c492c6f54 --- /dev/null +++ b/CupOFMoCA-PROTAC/scripts/runs/ablation_egfr.py @@ -0,0 +1,192 @@ +#!/usr/bin/env python3 +""" +EGFR-VHL ablation driver. Deduplicated layout: + + 3 baseline runs (weights = 1,1,1,1,1, seeds 42-44) + 5 scorers x 2 non-baseline weights {0,2} x 3 seeds = 30 runs + 3 acceptance=on runs (baseline weights, seeds 42-44) + total = 36 runs + +The baseline runs cover every (scorer, w=1) cell at once. The acceptance=off +case is the baseline (same runs reused), so only acceptance=on is run here. + +Each run = 100 samples on EGFR-VHL. Outputs go to +generation_logs/ablation_egfr//. Resumable (skips done .smi files). +""" +import argparse +import itertools +import os +import subprocess +import time +from pathlib import Path + +# ---------------------------------------------------------------------------- +# Config +# ---------------------------------------------------------------------------- +SCRIPT_DIR = Path(__file__).resolve().parent.parent +REPO_ROOT = SCRIPT_DIR.parent +CHECKPOINT = REPO_ROOT / "checkpoints" / "protac_linker_finetune" / "epoch=99-v1.ckpt" +CLF_PATH = REPO_ROOT / "src" / "classifier" / "protac_linker_clf.pkl" +GENERATE = SCRIPT_DIR / "generate.py" +OUT_BASE = REPO_ROOT / "generation_logs" / "ablation_egfr" + +PROTAC_MODULE = "ErlotinibVHL" +N_SAMPLES = 100 +N_STEPS = 1500 +WARMUP_STEPS = 100 +SCORER_NAMES = ["classifier", "fast", "sa", "chem", "conn"] # obj index 0..4 +WEIGHTS = [0.0, 1.0, 2.0, 4.0] # 1.0 is baseline (shared) +NON_BASELINE = [w for w in WEIGHTS if w != 1.0] # [0.0, 2.0, 4.0] +SEEDS = [42, 43, 44] +BASELINE_W = [1.0, 1.0, 1.0, 1.0, 1.0] + + +def weight_vec(scorer_idx: int, w: float) -> list[float]: + """Baseline (1,1,1,1,1) with one slot replaced.""" + v = list(BASELINE_W) + v[scorer_idx] = w + return v + + +def build_runs() -> list[dict]: + """Return list of run configs. Each config has a unique tag.""" + runs = [] + # Shared baseline (weights = 1,1,1,1,1, acceptance off). Reused for all + # (scorer, w=1) cells in the main ablation AND for the acceptance=off cell. + for seed in SEEDS: + runs.append({ + "tag": f"egfr_baseline_seed{seed}", + "weights": list(BASELINE_W), + "seed": seed, + "accept": False, + }) + # Main ablation: per-scorer weight sweep, non-baseline weights only + for idx, name in enumerate(SCORER_NAMES): + for w in NON_BASELINE: + for seed in SEEDS: + runs.append({ + "tag": f"egfr_{name}_w{w:g}_seed{seed}", + "weights": weight_vec(idx, w), + "seed": seed, + "accept": False, + }) + # Acceptance=on (the "off" cell is the baseline above) + for seed in SEEDS: + runs.append({ + "tag": f"egfr_accept_on_seed{seed}", + "weights": list(BASELINE_W), + "seed": seed, + "accept": True, + }) + return runs + + +def run_command(run: dict, gpu: int) -> list[str]: + out_dir = OUT_BASE / run["tag"] + out_dir.mkdir(parents=True, exist_ok=True) + cmd = [ + "python", str(GENERATE), + "--checkpoint", str(CHECKPOINT), + "--protac_module", PROTAC_MODULE, + "--fix_termini", "cooh", + "--fast_scoring", + "--clf_path", str(CLF_PATH), + "--num_samples", str(N_SAMPLES), + "--num_batches", "1", + "--num_steps", str(N_STEPS), + "--warmup_steps", str(WARMUP_STEPS), + "--weights", *[str(w) for w in run["weights"]], + "--seed", str(run["seed"]), + "--output_file", str(out_dir / f"{run['tag']}.smi"), + "--output_dir", str(out_dir), + ] + if run["accept"]: + cmd.append("--use_acceptance") + return cmd + + +def is_done(run: dict) -> bool: + out_dir = OUT_BASE / run["tag"] + smi = out_dir / f"{run['tag']}.smi" + if not smi.exists(): + return False + # crude check: non-empty file means generation reached the "save SMILES" step + return smi.stat().st_size > 0 + + +def launch(cmd: list[str], gpu: int, log_path: Path): + env = os.environ.copy() + env["CUDA_VISIBLE_DEVICES"] = str(gpu) + with open(log_path, "w") as logf: + return subprocess.Popen(cmd, env=env, stdout=logf, stderr=subprocess.STDOUT) + + +def main(): + ap = argparse.ArgumentParser() + ap.add_argument("--gpus", default="2,3,4,5,6", + help="comma-separated GPU IDs to use (default: 2,3,4,5,6)") + ap.add_argument("--stagger", type=float, default=2.0, + help="seconds between successive run starts (avoid CSV collisions)") + ap.add_argument("--dry-run", action="store_true", + help="print commands without launching") + args = ap.parse_args() + + gpu_list = [int(g) for g in args.gpus.split(",")] + runs = build_runs() + todo = [r for r in runs if not is_done(r)] + done = [r for r in runs if is_done(r)] + + print(f"Total runs: {len(runs)}") + print(f"Already done: {len(done)}") + print(f"To launch: {len(todo)}") + print(f"GPUs available: {gpu_list}") + + if args.dry_run: + for r in todo[:5]: + cmd = run_command(r, gpu_list[0]) + print("[DRY]", " ".join(cmd)) + if len(todo) > 5: + print(f"[DRY] ... and {len(todo)-5} more") + return + + OUT_BASE.mkdir(parents=True, exist_ok=True) + + active: dict[int, dict] = {} # gpu -> (proc, run, log_path, start_ts) + queue = list(todo) + + def dispatch(gpu: int): + if not queue: + return False + run = queue.pop(0) + cmd = run_command(run, gpu) + log_path = OUT_BASE / run["tag"] / "run.log" + proc = launch(cmd, gpu, log_path) + active[gpu] = {"proc": proc, "run": run, "log": log_path, + "start": time.time()} + print(f"[GPU {gpu}] start {run['tag']} (pid {proc.pid})") + time.sleep(args.stagger) + return True + + # Initial fill + for gpu in gpu_list: + dispatch(gpu) + + # Poll + while active or queue: + for gpu, info in list(active.items()): + ret = info["proc"].poll() + if ret is not None: + elapsed = time.time() - info["start"] + status = "OK" if ret == 0 else f"FAIL({ret})" + print(f"[GPU {gpu}] done {info['run']['tag']} " + f"({status}, {elapsed/60:.1f} min)") + del active[gpu] + if queue: + dispatch(gpu) + time.sleep(10) + + print(f"\nAll runs finished. Outputs under {OUT_BASE}/") + + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/scripts/runs/aggregate_ablation.py b/CupOFMoCA-PROTAC/scripts/runs/aggregate_ablation.py new file mode 100644 index 0000000000000000000000000000000000000000..205a61e0509e26e5aa252d52193b56433710d97e --- /dev/null +++ b/CupOFMoCA-PROTAC/scripts/runs/aggregate_ablation.py @@ -0,0 +1,199 @@ +#!/usr/bin/env python3 +""" +Aggregate the EGFR-VHL ablation outputs into one table. + +Walks generation_logs/ablation_egfr// and for each, parses the summary CSV +into batch_report's compute_stats. Emits a TSV with one row per (tag, seed). +Also prints a per-cell (scorer x weight) and acceptance summary averaged +across seeds. +""" +import argparse +import csv +import importlib.util +import re +import statistics +from pathlib import Path + +import pandas as pd + +# Locate batch_report.py in scripts/ +SCRIPT_DIR = Path(__file__).resolve().parent.parent +spec = importlib.util.spec_from_file_location("batch_report", SCRIPT_DIR / "batch_report.py") +br = importlib.util.module_from_spec(spec) +spec.loader.exec_module(br) + +REPO_ROOT = SCRIPT_DIR.parent +OUT_BASE = REPO_ROOT / "generation_logs" / "ablation_egfr" + + +def parse_tag(tag: str) -> dict: + m = re.match(r"egfr_baseline_seed(?P\d+)$", tag) + if m: + return {"kind": "baseline", "seed": int(m["seed"])} + m = re.match(r"egfr_(?P[a-z]+)_w(?P[\d.]+)_seed(?P\d+)$", tag) + if m: + return {"kind": "main", "scorer": m["sc"], + "weight": float(m["w"]), "seed": int(m["seed"])} + m = re.match(r"egfr_accept_(?Pon|off)_seed(?P\d+)$", tag) + if m: + return {"kind": "accept", "accept": m["acc"], "seed": int(m["seed"])} + return {} + + +def stats_for_csv(csv_path: Path, protac_module: str) -> dict: + br._PROTAC_MODULE = protac_module + br._protac_analyzer_state = None + br._PROTACDB_FP_CACHE = getattr(br, "_PROTACDB_FP_CACHE", {}) + df = br.run_evaluate_full_protac_file(csv_path) if csv_path.suffix == ".txt" \ + else br.run_evaluate(csv_path) + return br.compute_stats(df) + + +def main(): + ap = argparse.ArgumentParser() + ap.add_argument("--out", default=str(OUT_BASE / "ablation_results.tsv"), + help="output TSV path") + ap.add_argument("--module", default="ErlotinibVHL") + args = ap.parse_args() + + rows = [] + for run_dir in sorted(OUT_BASE.iterdir()): + if not run_dir.is_dir(): + continue + csvs = list(run_dir.glob("defog_local_edit_*_summary.csv")) + if not csvs: + print(f"[skip] {run_dir.name}: no summary csv") + continue + # In case of multiple (resumed runs), take the newest + csv_path = sorted(csvs, key=lambda p: p.stat().st_mtime)[-1] + try: + s = stats_for_csv(csv_path, args.module) + except Exception as e: + print(f"[fail] {run_dir.name}: {e}") + continue + meta = parse_tag(run_dir.name) + rows.append({ + "tag": run_dir.name, + **meta, + "n_total": s["n_total"], + "std_valid": round(s["std_valid_rate"] * s["n_total"] / 100), + "asm_valid": s["n_valid"], + "asm_pct": round(s["asm_valid_rate"], 1), + "sa_mean": round(s["sa_mean"], 2), + "qed_mean": round(s["qed_mean"], 3), + "dm_mean": round(s["degrad_mean"], 3), + "dm_std": round(s["degrad_std"], 3), + "dm_ge05": round(s["degrad_ge05"], 1), + "mem_ge08": round(s.get("train_sim_pct_ge_0_8", 0), 1), + "logp_in": round(s["logp_in_window_pct"], 1), + "mw_in": round(s["mw_in_window_pct"], 1), + "rotb_in": round(s["rot_in_window_pct"], 1), + }) + print(f"[ok] {run_dir.name}: asm={s['n_valid']}/{s['n_total']}, " + f"dm={s['degrad_mean']:.3f}") + + if not rows: + print("No results to aggregate.") + return + + # Write per-run TSV (union of all keys across baseline / main / accept rows) + fieldnames = [] + for r in rows: + for k in r: + if k not in fieldnames: + fieldnames.append(k) + with open(args.out, "w", newline="") as f: + w = csv.DictWriter(f, fieldnames=fieldnames, delimiter="\t", + extrasaction="ignore", restval="") + w.writeheader() + w.writerows(rows) + print(f"\nPer-run TSV: {args.out} ({len(rows)} rows)") + + # Aggregate baseline (shared across all w=1 cells) + base_rows = [r for r in rows if r.get("kind") == "baseline"] + base_acc_off = base_rows # acceptance=off baseline reuses the baseline runs + + def agg(group): + asm = [g["asm_valid"] for g in group] + dm = [g["dm_mean"] for g in group] + mem = [g["mem_ge08"] for g in group] + if not group: + return None + return { + "asm_m": statistics.mean(asm), + "asm_s": statistics.stdev(asm) if len(asm) > 1 else 0, + "dm_m": statistics.mean(dm), + "dm_s": statistics.stdev(dm) if len(dm) > 1 else 0, + "mem_m": statistics.mean(mem), + "mem_s": statistics.stdev(mem) if len(mem) > 1 else 0, + "n": len(group), + } + + main_rows = [r for r in rows if r.get("kind") == "main"] + if main_rows or base_rows: + # collect into (scorer, weight) -> aggregate + by_cell = {} + for r in main_rows: + by_cell.setdefault((r["scorer"], r["weight"]), []).append(r) + scorers = sorted({r["scorer"] for r in main_rows}) + weights = sorted({r["weight"] for r in main_rows} | {1.0}) + + print("\n## Main ablation (EGFR-VHL, 100 samples, mean ± std over 3 seeds)\n") + # Markdown table + header_w = "| scorer | " + " | ".join(f"w={w:g}" for w in weights) + " |" + sep = "|" + "|".join(["---"] * (len(weights) + 1)) + "|" + print("**AsmVal (out of 100)**\n") + print(header_w); print(sep) + base_agg = agg(base_acc_off) + for sc in scorers: + cells = [] + for w in weights: + if w == 1.0: + a = base_agg + else: + a = agg(by_cell.get((sc, w), [])) + cells.append(f"{a['asm_m']:.1f} ± {a['asm_s']:.1f}" if a else "—") + print(f"| {sc} | " + " | ".join(cells) + " |") + + print("\n**DegradeMaster mean**\n") + print(header_w); print(sep) + for sc in scorers: + cells = [] + for w in weights: + if w == 1.0: + a = base_agg + else: + a = agg(by_cell.get((sc, w), [])) + cells.append(f"{a['dm_m']:.3f} ± {a['dm_s']:.3f}" if a else "—") + print(f"| {sc} | " + " | ".join(cells) + " |") + + print("\n**Memorization % (> 0.80 Tanimoto)**\n") + print(header_w); print(sep) + for sc in scorers: + cells = [] + for w in weights: + if w == 1.0: + a = base_agg + else: + a = agg(by_cell.get((sc, w), [])) + cells.append(f"{a['mem_m']:.1f} ± {a['mem_s']:.1f}" if a else "—") + print(f"| {sc} | " + " | ".join(cells) + " |") + + # Acceptance ablation + acc_on = [r for r in rows if r.get("kind") == "accept" and r["accept"] == "on"] + acc_off = base_acc_off # reuse baseline + if acc_on or acc_off: + print("\n## Acceptance ablation (EGFR-VHL, baseline weights, mean ± std over 3 seeds)\n") + print("| accept | AsmVal | DegradeMaster | Mem % |") + print("|---|---|---|---|") + for name, group in (("off", acc_off), ("on", acc_on)): + a = agg(group) + if a is None: + continue + print(f"| {name} | {a['asm_m']:.1f} ± {a['asm_s']:.1f} | " + f"{a['dm_m']:.3f} ± {a['dm_s']:.3f} | " + f"{a['mem_m']:.1f} ± {a['mem_s']:.1f} |") + + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/scripts/train_target_clf.py b/CupOFMoCA-PROTAC/scripts/train_target_clf.py new file mode 100644 index 0000000000000000000000000000000000000000..1f767003e4cfb630224f4c9c029a42ded31bfd8d --- /dev/null +++ b/CupOFMoCA-PROTAC/scripts/train_target_clf.py @@ -0,0 +1,219 @@ +#!/usr/bin/env python3 +"""Train a target-specific PROTAC linker classifier. + +For a given protac_module (e.g. ErlotinibVHL, BRD9VHL, CDK6CRBN): + 1. Load PROTAC-DB entries matching the target + E3 pair + 2. Extract linker SMILES from each (strip warhead + E3 substructures) + 3. Train LogisticRegression on Morgan FP (radius=2, 1024 bits) of + target-specific linkers (positives) vs the existing generic negatives + 4. Save as protac_linker_clf_.pkl + +DeFoG generation can then load this classifier (when --protac_module matches) +and steer linker generation toward the chemistry distribution that's actually +represented in the target's PROTAC-DB active subset. + +Usage: + python train_target_specific_clf.py --protac-module BRD9VHL + python train_target_specific_clf.py --protac-module CDK6CRBN + python train_target_specific_clf.py --protac-module ErlotinibVHL +""" +import argparse +import importlib +import json +import pickle +import sys +from pathlib import Path + +import numpy as np +from rdkit import Chem, RDLogger +from rdkit.Chem import AllChem, DataStructs +from sklearn.linear_model import LogisticRegression + +RDLogger.DisableLog("rdApp.*") + +# Resolve paths relative to the repo layout (scripts/ -> ../src/...). +_REPO_ROOT = Path(__file__).resolve().parent.parent +CLF_DIR = _REPO_ROOT / "src" / "classifier" +PROTACDB_JSON = _REPO_ROOT / "src" / "degrademaster" / "data" / "PROTAC" / "name.json" + +_TARGET_FILTER = { + "ErlotinibVHL": ("EGFR", "VHL"), + "BRD9VHL": ("BRD9", "VHL"), + "BRD4VHL": ("BRD4", "VHL"), + "KRASVHL": ("KRAS", "VHL"), + "ARCRBN": ("AR-V7", "CRBN"), + "ARCRBNv2": ("AR-V7", "CRBN"), + "BRD4CRBN": ("BRD4", "CRBN"), + "CDK6CRBN": ("CDK6", "CRBN"), +} + +_TERMINI_FOR_NEGATIVES = { + # Use the matching termini's existing negatives so the classifier learns + # to distinguish target-specific linker chemistry from generic junk. + "ErlotinibVHL": "protac_linker_clf.pkl", # cooh + "BRD9VHL": "protac_linker_clf.pkl", # cooh + "BRD4VHL": "protac_linker_clf_amino_acid.pkl", + "KRASVHL": "protac_linker_clf.pkl", + "ARCRBN": "protac_linker_clf_amine.pkl", + "ARCRBNv2": "protac_linker_clf.pkl", # methyl uses generic + "BRD4CRBN": "protac_linker_clf_amine.pkl", + "CDK6CRBN": "protac_linker_clf.pkl", +} + + +def _morgan_fp(smi): + mol = Chem.MolFromSmiles(smi) + if mol is None: + return None + fp = AllChem.GetMorganFingerprintAsBitVect(mol, radius=2, nBits=1024) + arr = np.zeros(1024, dtype=np.float32) + DataStructs.ConvertToNumpyArray(fp, arr) + return arr + + +def _load_protac_module(module_name): + sys.path.insert(0, str(CLF_DIR / "protac")) + mod = importlib.import_module(module_name) + # Prefer the loose SMARTS (WARHEAD_PAT / E3_PAT) which match the core scaffold + # — full WARHEAD_MOL only matches one specific variant, missing PROTAC-DB + # diversity (e.g., gefitinib vs erlotinib both = "EGFR" but fail strict match). + wh = getattr(mod, "WARHEAD_PAT", None) or mod.WARHEAD_MOL + e3 = getattr(mod, "E3_PAT", None) or mod.E3_MOL + return wh, e3 + + +def _extract_linker_smi(protac_mol, warhead_pat, e3_pat): + """Get all atoms in PROTAC NOT belonging to either warhead-pattern or E3-pattern matches. + Take the largest connected fragment after stripping. Returns None on ambiguity.""" + wh_atoms = set() + for match in protac_mol.GetSubstructMatches(warhead_pat): + wh_atoms.update(match) + e3_atoms = set() + for match in protac_mol.GetSubstructMatches(e3_pat): + e3_atoms.update(match) + if not wh_atoms or not e3_atoms: + return None + lk_atoms = set(range(protac_mol.GetNumAtoms())) - wh_atoms - e3_atoms + if not lk_atoms: + return None + # Bonds at the linker boundary (exactly one endpoint in lk_atoms) + bond_ids = [ + b.GetIdx() for b in protac_mol.GetBonds() + if (b.GetBeginAtomIdx() in lk_atoms) != (b.GetEndAtomIdx() in lk_atoms) + ] + if not bond_ids: + return None + try: + broken = Chem.FragmentOnBonds(protac_mol, bond_ids, addDummies=False) + # Find the fragment containing the linker atoms + frag_atom_lists = Chem.GetMolFrags(broken, asMols=False) + for atom_list in frag_atom_lists: + if set(atom_list).issubset(lk_atoms): + frag_atoms = list(atom_list) + if len(frag_atoms) >= 3: # min linker size + sub_mol = Chem.PathToSubmol(broken, [b.GetIdx() for b in broken.GetBonds() + if b.GetBeginAtomIdx() in frag_atoms + and b.GetEndAtomIdx() in frag_atoms]) + try: + Chem.SanitizeMol(sub_mol) + smi = Chem.MolToSmiles(sub_mol) + if smi and '.' not in smi: + return smi + except Exception: + pass + # Fallback: take all fragments, find the one with exact linker atom count + frags = Chem.GetMolFrags(broken, asMols=True) + for frag in frags: + if frag.GetNumHeavyAtoms() == len(lk_atoms): + Chem.SanitizeMol(frag) + return Chem.MolToSmiles(frag) + except Exception: + return None + return None + + +def main(): + ap = argparse.ArgumentParser() + ap.add_argument("--protac-module", required=True, choices=list(_TARGET_FILTER.keys())) + ap.add_argument("--out", default=None, + help="Output .pkl path (default: protac_linker_clf_.pkl)") + args = ap.parse_args() + + module = args.protac_module + target, e3 = _TARGET_FILTER[module] + out_path = Path(args.out) if args.out else CLF_DIR / f"protac_linker_clf_{module}.pkl" + + print(f"=== Training target-specific classifier for {module} ({target}+{e3}) ===") + warhead_mol, e3_mol = _load_protac_module(module) + + # 1. Load PROTAC-DB target+E3 entries (positives) + with open(PROTACDB_JSON) as f: + name = json.load(f) + target_entries = [n for n in name.values() + if target in n.get("tar_path", "") + and e3 in n.get("e3_ligase_path", "") + and "smiles" in n] + print(f" PROTAC-DB {target}+{e3} entries: {len(target_entries)}") + + # 2. Extract linkers + linker_smis = set() + for n in target_entries: + m = Chem.MolFromSmiles(n["smiles"]) + if m is None: + continue + lk_smi = _extract_linker_smi(m, warhead_mol, e3_mol) + if lk_smi: + linker_smis.add(lk_smi) + pos_smiles = sorted(linker_smis) + print(f" Extracted unique target-specific linkers (positives): {len(pos_smiles)}") + + if len(pos_smiles) < 10: + print(f" ⚠ Only {len(pos_smiles)} positives — classifier may overfit. Consider " + f"augmenting with similar linkers or using termini-default classifier.") + + # 3. Load negatives from existing termini-matched classifier + neg_pkl = CLF_DIR / _TERMINI_FOR_NEGATIVES[module] + with open(neg_pkl, "rb") as f: + existing = pickle.load(f) + neg_smiles = list(existing["neg_smiles"]) + print(f" Negatives (from {neg_pkl.name}): {len(neg_smiles)}") + + # 4. Featurize + train + X_pos = [_morgan_fp(s) for s in pos_smiles] + X_pos = [x for x in X_pos if x is not None] + X_neg = [_morgan_fp(s) for s in neg_smiles] + X_neg = [x for x in X_neg if x is not None] + X = np.vstack(X_pos + X_neg) + y = np.concatenate([np.ones(len(X_pos), dtype=int), + np.zeros(len(X_neg), dtype=int)]) + print(f" Training set: {len(X_pos)} pos / {len(X_neg)} neg, {X.shape[1]}-dim FP") + + # Class-balanced LogReg (since pos is much smaller than neg) + clf = LogisticRegression(class_weight="balanced", max_iter=2000) + clf.fit(X, y) + train_acc = clf.score(X, y) + print(f" Training accuracy: {train_acc*100:.1f}%") + + # Sanity: predict prob on a few positives + negatives + sample_pos = clf.predict_proba(X_pos[:5])[:, 1] + sample_neg = clf.predict_proba(X_neg[:5])[:, 1] + print(f" Sample pos probs: {[f'{p:.3f}' for p in sample_pos]}") + print(f" Sample neg probs: {[f'{p:.3f}' for p in sample_neg]}") + + # 5. Save + with open(out_path, "wb") as f: + pickle.dump({ + "clf": clf, + "pos_smiles": pos_smiles, + "neg_smiles": neg_smiles, + "module": module, + "target": target, + "e3": e3, + "n_pos": len(X_pos), + "n_neg": len(X_neg), + }, f) + print(f" Saved → {out_path}") + + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/scripts/verify_release.py b/CupOFMoCA-PROTAC/scripts/verify_release.py new file mode 100644 index 0000000000000000000000000000000000000000..934baee3e2c07b9911e0c6c392e30caedaf853c7 --- /dev/null +++ b/CupOFMoCA-PROTAC/scripts/verify_release.py @@ -0,0 +1,58 @@ +#!/usr/bin/env python3 +"""Verify bundled PROTAC artifacts and portability-sensitive source files.""" + +from __future__ import annotations + +import hashlib +import json +import sys +from pathlib import Path + + +ROOT = Path(__file__).resolve().parents[1] +MANIFEST = ROOT / "docs" / "artifacts.json" + + +def sha256(path: Path) -> str: + digest = hashlib.sha256() + with path.open("rb") as handle: + for block in iter(lambda: handle.read(8 * 1024 * 1024), b""): + digest.update(block) + return digest.hexdigest() + + +def main() -> int: + entries = json.loads(MANIFEST.read_text()) + failures = 0 + for entry in entries: + path = ROOT / entry["path"] + if not path.is_file(): + print(f"MISSING {entry['path']}") + failures += 1 + continue + size_ok = path.stat().st_size == entry["bytes"] + hash_ok = sha256(path) == entry["sha256"] + state = "OK" if size_ok and hash_ok else "FAILED" + print(f"{state:7} {entry['path']}") + failures += int(not (size_ok and hash_ok)) + + private_roots = tuple("/" + stem for stem in ("scratch/", "Users/", "home/")) + for sub in ("src", "scripts", "md"): + for path in (ROOT / sub).rglob("*.py"): + text = path.read_text(errors="replace") + if any(root in text for root in private_roots): + print(f"PRIVATE {path.relative_to(ROOT)}") + failures += 1 + + # Optional components are fetched, not redistributed; flag only if partially present. + for name, probe in (("degrademaster", "src/degrademaster/model.py"), + ("propk", "src/propk/maplight.py")): + if not (ROOT / probe).is_file(): + print(f"ABSENT {name} (optional; run scripts/fetch_third_party.py)") + + print("Release verification passed." if not failures else f"Verification found {failures} problem(s).") + return 1 if failures else 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/CupOFMoCA-PROTAC/src/classifier/protac_analyzer.py b/CupOFMoCA-PROTAC/src/classifier/protac_analyzer.py new file mode 100644 index 0000000000000000000000000000000000000000..29042d4727806fbf8d4213cbb4d1384332b0d635 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/classifier/protac_analyzer.py @@ -0,0 +1,401 @@ +""" +PROTAC Analyzer +Analyzes PROTAC linkers for structural validity + +The linker is the generated component; warhead and E3 ligand are fixed inputs. + +Hard constraints (validity = 1 if all pass, 0 if any fails): +1. Attachment site availability: linker has reactive termini for both warhead and E3 ends +2. Linker feasibility: ring-closure constraints, long carbon chains +3. Linker atom count: 3-20 heavy atoms in the linker +4. Assembled PROTAC MW: full PROTAC within 700-1200 Da (requires warhead + E3) +5. Representational validity: RDKit sanitization, valence, round-trip +6. Synthetic accessibility: SA score ≤ threshold (default 6.0) + +All methods accept Chem.Mol objects — the molecular graph produced by DeFoG. +SMILES conversion happens once at the DeFoG graph → RDKit Mol boundary upstream; +this class never calls MolFromSmiles on method inputs. + +Note: Bond-forming chemistry (which atom connects to which) is in protac_builder.py. +""" + +from __future__ import annotations + +import os +import sys +import torch +from rdkit import Chem, RDConfig +from rdkit.Chem import Descriptors, AllChem, rdMolDescriptors +from typing import Optional + +sys.path.insert(0, os.path.join(RDConfig.RDContribDir, "SA_Score")) +import sascorer + + +LINKER_ATOM_MIN = 3 +LINKER_ATOM_MAX = 25 + +PROTAC_MW_MIN = 700.0 +PROTAC_MW_MAX = 1250.0 + +SA_SCORE_MAX = 6.0 # 1 (easy) → 10 (hard); ≤6 keeps synthetically accessible linkers + +_LONG_CHAIN_SMARTS = "[CH2]" + "[CH2]" * 15 # 16 consecutive CH2 + +# Atoms allowed in PROTAC linkers — excludes halogens (I, Br optionally) and P +# which appear as nonsensical bridge atoms when generated from GuacaMol atom decoder. + + +class PROTACAnalyzer: + """ + Validates PROTAC linkers against hard chemical and structural constraints. + + All check_* methods and the batch interface accept Chem.Mol objects only. + The DeFoG graph → Chem.Mol conversion happens once upstream; this class + never parses SMILES strings. + + Parameters + ---------- + warhead : Chem.Mol + Fixed warhead molecule. Required for MW check. + e3 : Chem.Mol + Fixed E3-ligand molecule. Required for MW check. + warhead_attachment_smarts : str + SMARTS for the reactive group the linker must have on the warhead-facing end. + e3_attachment_smarts : str + SMARTS for the reactive group the linker must have on the E3-facing end. + linker_atom_min / linker_atom_max : int + Heavy-atom count bounds for the linker (default 3–20). + protac_mw_min / protac_mw_max : float + Assembled PROTAC MW window in Da (default 700–1200). + check_mw : bool + Enforce the MW window. Requires warhead and e3. + sa_score_max : float + Maximum SA score for the linker (default 6.0). Set to None to disable. + calculate_properties : bool + Compute optional descriptors in get_detailed_scores. + """ + + def __init__( + self, + warhead: Chem.Mol, + e3: Chem.Mol, + warhead_attachment_smarts: str, + e3_attachment_smarts: str, + linker_atom_min: int = LINKER_ATOM_MIN, + linker_atom_max: int = LINKER_ATOM_MAX, + protac_mw_min: float = PROTAC_MW_MIN, + protac_mw_max: float = PROTAC_MW_MAX, + check_mw: bool = True, + sa_score_max: Optional[float] = SA_SCORE_MAX, + calculate_properties: bool = True, + ): + if warhead is None: + raise ValueError("warhead must be a Chem.Mol object") + if e3 is None: + raise ValueError("e3 must be a Chem.Mol object") + + self._warhead_mol = warhead + self._e3_mol = e3 + self.linker_atom_min = linker_atom_min + self.linker_atom_max = linker_atom_max + self.protac_mw_min = protac_mw_min + self.protac_mw_max = protac_mw_max + self.check_mw = check_mw + self.sa_score_max = sa_score_max + self.calculate_properties = calculate_properties + + self._warhead_pat = Chem.MolFromSmarts(warhead_attachment_smarts) + self._e3_pat = Chem.MolFromSmarts(e3_attachment_smarts) + if self._warhead_pat is None: + raise ValueError(f"Invalid warhead_attachment_smarts: {warhead_attachment_smarts!r}") + if self._e3_pat is None: + raise ValueError(f"Invalid e3_attachment_smarts: {e3_attachment_smarts!r}") + + self._long_chain_pat = Chem.MolFromSmarts(_LONG_CHAIN_SMARTS) + + self.property_flags = { + "mf": True, "mw": True, "polararea": True, "xlogp": True, + "heavycnt": True, "hbonddonor": True, "hbondacc": True, "rotbonds": True, + } + + # ------------------------------------------------------------------ + # Property flag helpers + # ------------------------------------------------------------------ + + def set_property_flags(self, **kwargs): + for k, v in kwargs.items(): + if k in self.property_flags: + self.property_flags[k] = bool(v) + else: + raise ValueError(f"Unknown property: {k}. Valid: {list(self.property_flags)}") + + def enable_all_properties(self): + for k in self.property_flags: + self.property_flags[k] = True + + def disable_all_properties(self): + for k in self.property_flags: + self.property_flags[k] = False + + # ------------------------------------------------------------------ + # Hard constraint checks — all accept Chem.Mol + # ------------------------------------------------------------------ + + def check_attachment_sites(self, mol: Chem.Mol) -> bool: + """Constraint 1: linker must have two *distinct* attachment atoms — + one for the warhead end and one for the E3 end. Requiring the same + atom to satisfy both patterns (e.g. a single CHO) is rejected.""" + warhead_atoms = {m[0] for m in mol.GetSubstructMatches(self._warhead_pat)} + e3_atoms = {m[0] for m in mol.GetSubstructMatches(self._e3_pat)} + return any(w != e for w in warhead_atoms for e in e3_atoms) + + def check_linker_atom_count(self, mol: Chem.Mol) -> bool: + """Constraint 3: heavy-atom count within [min, max].""" + n = mol.GetNumHeavyAtoms() + return self.linker_atom_min <= n <= self.linker_atom_max + + def check_protac_mw(self, linker_mol: Chem.Mol) -> bool: + """ + Constraint 4: MW(warhead) + MW(linker) + MW(E3) - 36 Da + (subtracts two amide-bond condensation water losses). + """ + if not self.check_mw: + return True + mw = (Descriptors.MolWt(self._warhead_mol) + + Descriptors.MolWt(linker_mol) + + Descriptors.MolWt(self._e3_mol) + - 36.0) + return self.protac_mw_min <= mw <= self.protac_mw_max + + def _find_linker_rings(self, mol: Chem.Mol): + linker_rings = [] + for ring in mol.GetRingInfo().AtomRings(): + ring_atoms = [mol.GetAtomWithIdx(i) for i in ring] + if all(a.GetIsAromatic() for a in ring_atoms): + continue + size = len(ring) + symbols = [a.GetSymbol() for a in ring_atoms] + if size == 5 and "N" in symbols: + c_count = sum( + 1 for idx in ring + for nb in mol.GetAtomWithIdx(idx).GetNeighbors() + if nb.GetSymbol() == "O" + and nb.GetIdx() not in ring + and mol.GetBondBetweenAtoms(idx, nb.GetIdx()).GetBondType() + == Chem.BondType.DOUBLE + ) + if c_count >= 2: + linker_rings.append(ring) + continue + linker_rings.append(ring) + return linker_rings + + def check_ring_closure_constraints(self, mol: Chem.Mol) -> bool: + """ + Constraint 2a: + - 3-ring with C=C → reject (severe strain) + - 4-ring with >2 sp2 centers → reject + - ring > 12 atoms → reject + """ + for ring in self._find_linker_rings(mol): + size = len(ring) + if size < 3: + return False + if size == 3: + for idx in ring: + atom = mol.GetAtomWithIdx(idx) + if (atom.GetSymbol() == "C" + and atom.GetHybridization() == Chem.HybridizationType.SP2): + for nb in atom.GetNeighbors(): + bond = mol.GetBondBetweenAtoms(idx, nb.GetIdx()) + if bond.GetBondType() == Chem.BondType.DOUBLE and nb.GetSymbol() == "C": + return False + if size == 4: + sp2 = sum(1 for idx in ring + if mol.GetAtomWithIdx(idx).GetHybridization() + == Chem.HybridizationType.SP2) + if sp2 > 2: + return False + if size > 12: + return False + return True + + def check_long_chain(self, mol: Chem.Mol) -> bool: + """Constraint 2b: reject ≥16 consecutive CH2 groups.""" + if self._long_chain_pat is None: + return True + return not mol.HasSubstructMatch(self._long_chain_pat) + + def check_linker_feasibility(self, mol: Chem.Mol) -> bool: + return self.check_ring_closure_constraints(mol) and self.check_long_chain(mol) + + def check_representational_validity(self, mol: Chem.Mol) -> bool: + """Constraint 5: sanitization, round-trip SMILES, valence, 2D coords.""" + try: + Chem.SanitizeMol(mol) + except Exception: + return False + try: + if Chem.MolFromSmiles(Chem.MolToSmiles(mol)) is None: + return False + except Exception: + return False + try: + for prob in Chem.DetectChemistryProblems(mol): + if prob.GetType() in ("AtomValenceException", "KekulizeException"): + return False + except Exception: + return False + try: + AllChem.Compute2DCoords(mol) + except Exception: + return False + return True + + # ------------------------------------------------------------------ + # Validation entry point + # ------------------------------------------------------------------ + + def check_sa_score(self, mol: Chem.Mol) -> bool: + """Constraint 6: SA score ≤ sa_score_max (skipped if sa_score_max is None).""" + if self.sa_score_max is None: + return True + score = sascorer.calculateScore(mol) + if score is None: + return False + return score <= self.sa_score_max + + def _run_checks(self, mol: Chem.Mol) -> dict: + return { + "connected": len(Chem.GetMolFrags(mol)) == 1, + "attachment_sites": self.check_attachment_sites(mol), + "ring_closure": self.check_ring_closure_constraints(mol), + "long_chain": self.check_long_chain(mol), + "linker_atom_count": self.check_linker_atom_count(mol), + "protac_mw": self.check_protac_mw(mol), + "representational": self.check_representational_validity(mol), + "sa_score": self.check_sa_score(mol), + } + + def validate(self, linker_mol: Chem.Mol) -> bool: + """Run all hard constraints. Returns True only if every check passes.""" + return all(self._run_checks(linker_mol).values()) + + # ------------------------------------------------------------------ + # Optional property computation + # ------------------------------------------------------------------ + + def calculate_linker_properties(self, mol: Chem.Mol) -> dict: + if not self.calculate_properties: + return {} + props = {} + if self.property_flags.get("mf"): + props["mf"] = rdMolDescriptors.CalcMolFormula(mol) + if self.property_flags.get("mw"): + props["mw"] = round(Descriptors.MolWt(mol), 2) + if self.property_flags.get("polararea"): + props["polararea"] = round(Descriptors.TPSA(mol), 2) + if self.property_flags.get("xlogp"): + props["xlogp"] = round(Descriptors.MolLogP(mol), 2) + if self.property_flags.get("heavycnt"): + props["heavycnt"] = mol.GetNumHeavyAtoms() + if self.property_flags.get("hbonddonor"): + props["hbonddonor"] = Descriptors.NumHDonors(mol) + if self.property_flags.get("hbondacc"): + props["hbondacc"] = Descriptors.NumHAcceptors(mol) + if self.property_flags.get("rotbonds"): + props["rotbonds"] = Descriptors.NumRotatableBonds(mol) + return props + + def estimate_protac_mw(self, linker_mol: Chem.Mol) -> Optional[float]: + if not (self._warhead_mol and self._e3_mol): + return None + return (Descriptors.MolWt(self._warhead_mol) + + Descriptors.MolWt(linker_mol) + + Descriptors.MolWt(self._e3_mol) + - 36.0) + + # ------------------------------------------------------------------ + # Batch interface — list[Chem.Mol] + # ------------------------------------------------------------------ + + def get_scores(self, linker_mols: list[Chem.Mol]) -> list[int]: + """ + Validate a batch of linker Mol objects. + Returns list of 0/1 scores (1 = all constraints pass). + """ + return [ + 1 if all(self._run_checks(mol).values()) else 0 + for mol in linker_mols + ] + + def get_detailed_scores(self, linker_mols: list[Chem.Mol]) -> list[dict]: + """ + Per-constraint breakdown for each linker Mol. + Keys: valid, smiles (canonical), checks, properties, estimated_protac_mw. + """ + detailed = [] + for mol in linker_mols: + checks = self._run_checks(mol) + entry = { + "valid": 1 if all(checks.values()) else 0, + "smiles": Chem.MolToSmiles(mol), + "checks": checks, + "properties": self.calculate_linker_properties(mol), + } + est_mw = self.estimate_protac_mw(mol) + if est_mw is not None: + entry["estimated_protac_mw"] = round(est_mw, 2) + detailed.append(entry) + return detailed + + # ------------------------------------------------------------------ + # Tensor interface for guidance loop + # ------------------------------------------------------------------ + + def __call__(self, linker_mols: list[Chem.Mol]) -> torch.Tensor: + """Return float tensor of validity scores (0 or 1) for the guidance loop.""" + return torch.tensor(self.get_scores(linker_mols), dtype=torch.float32) + + +# --------------------------------------------------------------------------- +# Self-test +# --------------------------------------------------------------------------- + +if __name__ == "__main__": + import sys, os + sys.path.insert(0, os.path.dirname(__file__)) + from protac.ErlotinibVHL import EGFR_WARHEAD_SMILES, VHL_E3_SMILES + + analyzer = PROTACAnalyzer( + warhead=Chem.MolFromSmiles(EGFR_WARHEAD_SMILES), + e3=Chem.MolFromSmiles(VHL_E3_SMILES), + warhead_attachment_smarts="[NX3;H2]", + e3_attachment_smarts="[NX3;H2]", + ) + + test_cases = [ + ("NCCOCCOCCN", "Valid PEG-diamine"), + ("NCCCCN", "Valid butane-1,4-diamine"), + ("NCCCCCCCCCCCCCCCCCN", "Invalid: too long + long chain"), + ("NCC1=CC1N", "Invalid: strained 3-ring"), + ("N", "Invalid: too short"), + ] + + print("=" * 70) + print("PROTAC Linker Analyzer — Self-Test") + print("=" * 70) + + for smiles, desc in test_cases: + mol = Chem.MolFromSmiles(smiles) # SMILES used only here in the test + if mol is None: + print(f"\n[INVALID] {desc} — unparseable SMILES") + continue + result = analyzer.get_detailed_scores([mol])[0] + tag = "VALID" if result["valid"] == 1 else "INVALID" + print(f"\n[{tag}] {desc}") + for k, v in result["checks"].items(): + print(f" {'✓' if v else '✗'} {k}") + if "estimated_protac_mw" in result: + print(f" estimated PROTAC MW: {result['estimated_protac_mw']} Da") \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/classifier/protac_classifier.py b/CupOFMoCA-PROTAC/src/classifier/protac_classifier.py new file mode 100644 index 0000000000000000000000000000000000000000..4476ed591f79a464d76574570943518e46809ef4 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/classifier/protac_classifier.py @@ -0,0 +1,543 @@ +""" +PROTAC classifiers and guidance scorers for the DeFoG guidance loop. + +All three classes accept DeFoG's molecule_list format and share _graph_to_mol. +They are called together on the same batch in each guidance loop iteration: + + PROTACClassifier → 0/1 hard validity mask + EGFRPROPKScorer → continuous PK guidance (T½, CL, Vss) + PROTACRDKitScorer → continuous property guidance (QED, logP, TPSA, Fsp3, HBD, rotbonds) + +DeFoG molecule_list format: list of [atom_types, edge_types] + atom_types : 1D int tensor, length n — index into atom_decoder + edge_types : 2D int tensor [n, n] — 0=none 1=single 2=double 3=triple 4=aromatic ≥5=virtual +""" + +from __future__ import annotations + +import os +import pickle +from typing import Optional + +import numpy as np +import torch +from rdkit import Chem, RDLogger +from rdkit.Chem import rdchem + +from protac_analyzer import PROTACAnalyzer + +RDLogger.DisableLog("rdApp.*") + +# --------------------------------------------------------------------------- +# Shared graph → Mol conversion +# --------------------------------------------------------------------------- + +_BOND_TYPES = [ + None, + rdchem.BondType.SINGLE, + rdchem.BondType.DOUBLE, + rdchem.BondType.TRIPLE, + rdchem.BondType.AROMATIC, +] + + +def _graph_to_mol(atom_types: torch.Tensor, edge_types: torch.Tensor, + atom_decoder: list[str]) -> Chem.RWMol: + """Convert DeFoG (atom_types, edge_types) tensors to a Chem.RWMol.""" + mol = Chem.RWMol() + for idx in atom_types: + mol.AddAtom(Chem.Atom(atom_decoder[idx.item()])) + + edge_types = torch.triu(edge_types) + edge_types[edge_types >= 5] = 0 + for i, j in torch.nonzero(edge_types).tolist(): + if i != j: + mol.AddBond(i, j, _BOND_TYPES[edge_types[i, j].item()]) + return mol + + +def prebuild_mols(molecule_list: list, atom_decoder: list[str]) -> list: + """Convert + sanitize each (atom_types, edge_types) once for shared scorer use. + Returns list of sanitized RWMol or None if conversion/sanitization failed.""" + mols = [] + for atom_types, edge_types in molecule_list: + try: + m = _graph_to_mol(atom_types, edge_types, atom_decoder) + Chem.SanitizeMol(m) + mols.append(m) + except Exception: + mols.append(None) + return mols + + +# --------------------------------------------------------------------------- +# Hard validity classifier +# --------------------------------------------------------------------------- + +class PROTACClassifier: + """ + Hard validity scorer for PROTAC linker graphs produced by DeFoG. + Returns 0/1 tensor — 1 only when: + - PROTACAnalyzer structural checks pass (atom count, ring closure, MW, SA, repr.) + - builder.assemble() succeeds (actual RDKit reaction with warhead + E3) + + Using assembly as the attachment check means guidance is steered by real + chemistry — NH2, reactive NH, or any N that actually reacts — rather than + a SMARTS proxy. + + Parameters + ---------- + analyzer : PROTACAnalyzer + Structural checks only (attachment_sites check is bypassed here). + builder : PROTAC_Builder + Used for the assembly-based attachment check. + atom_decoder : list[str] + Maps atom-type index → element symbol. + """ + + def __init__(self, analyzer: PROTACAnalyzer, builder, atom_decoder: list[str]): + self.analyzer = analyzer + self.builder = builder + self.atom_decoder = atom_decoder + # SMARTS for site counting. Requiring an alpha carbon on the carbonyl + # rules out carbamic acids (N-C(=O)OH), which can't form stable amides. + self._cooh_pat = Chem.MolFromSmarts("[#6][CX3](=[OX1])[OX2H1]") + self._cho_pat = Chem.MolFromSmarts("[#6][CX3H1](=[OX1])") + self._methyl_pat = Chem.MolFromSmarts("[CX4H3]") + self._amine_pat = Chem.MolFromSmarts("[NX3;!H0;!$(NC=O);!$(NS=O);!$(N=O)]") + self._nh2_pat = Chem.MolFromSmarts("[NX3H2;D1;!$(NC=O);!$(NS=O);!$(N=O)]") + # Hard rejection patterns. + self._alerts = [ + Chem.MolFromSmarts('[NX3][NX3]'), # hydrazide + Chem.MolFromSmarts('[#7]=[#7]'), # azo + Chem.MolFromSmarts('[N+][O-]'), # N-oxide + Chem.MolFromSmarts('[#7]-[OX2]'), # N-O single bond + Chem.MolFromSmarts('[NX3]C(=[OX1])[OX2H1]'), # carbamate + ] + + def get_scores(self, molecule_list: list, + fix_termini=False, mols=None) -> torch.Tensor: + """Binary validity (0/1) over a list of molecules. + + Returns 1 if the mol passes (a) sanitize + SMILES round-trip, + (b) no liability SMARTS, and (c) >= 2 reactive termini for the chosen + fix_termini mode (cooh / methyl / amine / amino_acid). Returns 0 otherwise. + Pass `mols` to skip graph_to_mol + sanitize. + """ + methyl_mode = (fix_termini == 'methyl') + amine_mode = (fix_termini == 'amine') + amino_acid_mode = (fix_termini == 'amino_acid') + if mols is None: + mols = prebuild_mols(molecule_list, self.atom_decoder) + scores = [] + for mol in mols: + if mol is None: + scores.append(0.0) + continue + try: + # sanitize + SMILES round-trip + try: + Chem.SanitizeMol(mol) + smi = Chem.MolToSmiles(mol) + if not smi or Chem.MolFromSmiles(smi) is None: + scores.append(0.0) + continue + except Exception: + scores.append(0.0) + continue + # liability filter + if any(mol.HasSubstructMatch(p) for p in self._alerts): + scores.append(0.0) + continue + # reactive termini count + if amine_mode: + n_sites = len(mol.GetSubstructMatches(self._nh2_pat)) + elif amino_acid_mode: + n_sites = (len(mol.GetSubstructMatches(self._nh2_pat)) + + len(mol.GetSubstructMatches(self._cooh_pat))) + else: + n_sites = (len(mol.GetSubstructMatches(self._cooh_pat)) + + len(mol.GetSubstructMatches(self._cho_pat))) + if methyl_mode: + n_sites += len(mol.GetSubstructMatches(self._methyl_pat)) + scores.append(1.0 if n_sites >= 2 else 0.0) + except Exception: + scores.append(0.0) + return torch.tensor(scores, dtype=torch.float32) + + def __call__(self, molecule_list: list, mols=None) -> torch.Tensor: + return self.get_scores(molecule_list, fix_termini=getattr(self, 'fix_termini', False), mols=mols) + + +# --------------------------------------------------------------------------- +# EGFR-PROPK soft PK guidance scorer +# --------------------------------------------------------------------------- + +class EGFRPROPKScorer: + """ + Soft PK guidance using fine-tuned CatBoost models from Zhang et al. 2026 + (EGFR-PROPK). Predicts T½, CL, Vss on the assembled PROTAC. + + score = sigmoid(t½_raw) − sigmoid(CL_raw) + + GIN features (300 dims) are zero-padded — DGL not available in this env. + The remaining 2563 structural features still provide useful guidance. + + Parameters + ---------- + builder : PROTAC_Builder + Used to assemble linker + warhead + E3 into a full PROTAC. + model_dir : str + Directory containing t0.5_10_finetune.pkl, CL_1_finetune.pkl, + Vss_1_finetune.pkl. + atom_decoder : list[str] + Maps atom-type index → element symbol. + half_life_weight, clearance_weight : float + Relative weights for the composite score. + """ + + # Feature vector layout matching EGFR-PROPK training (maplight_gnn.py) + _N_MORGAN = 1024 + _N_AVALON = 1024 + _N_ERG = 315 + _N_GIN = 300 # zero-padded — DGL unavailable + _RDKIT_DESC_NAMES = [ + "BalabanJ", "BertzCT", "Chi0", "Chi0n", "Chi0v", "Chi1", + "Chi1n", "Chi1v", "Chi2n", "Chi2v", "Chi3n", "Chi3v", "Chi4n", "Chi4v", + "EState_VSA1", "EState_VSA10", "EState_VSA11", "EState_VSA2", "EState_VSA3", + "EState_VSA4", "EState_VSA5", "EState_VSA6", "EState_VSA7", "EState_VSA8", + "EState_VSA9", "ExactMolWt", "FpDensityMorgan1", "FpDensityMorgan2", + "FpDensityMorgan3", "FractionCSP3", "HallKierAlpha", "HeavyAtomCount", + "HeavyAtomMolWt", "Ipc", "Kappa1", "Kappa2", "Kappa3", "LabuteASA", + "MaxAbsEStateIndex", "MaxAbsPartialCharge", "MaxEStateIndex", "MaxPartialCharge", + "MinAbsEStateIndex", "MinAbsPartialCharge", "MinEStateIndex", "MinPartialCharge", + "MolLogP", "MolMR", "MolWt", "NHOHCount", "NOCount", "NumAliphaticCarbocycles", + "NumAliphaticHeterocycles", "NumAliphaticRings", "NumAromaticCarbocycles", + "NumAromaticHeterocycles", "NumAromaticRings", "NumHAcceptors", "NumHDonors", + "NumHeteroatoms", "NumRadicalElectrons", "NumRotatableBonds", + "NumSaturatedCarbocycles", "NumSaturatedHeterocycles", "NumSaturatedRings", + "NumValenceElectrons", "PEOE_VSA1", "PEOE_VSA10", "PEOE_VSA11", "PEOE_VSA12", + "PEOE_VSA13", "PEOE_VSA14", "PEOE_VSA2", "PEOE_VSA3", "PEOE_VSA4", "PEOE_VSA5", + "PEOE_VSA6", "PEOE_VSA7", "PEOE_VSA8", "PEOE_VSA9", "RingCount", "SMR_VSA1", + "SMR_VSA10", "SMR_VSA2", "SMR_VSA3", "SMR_VSA4", "SMR_VSA5", "SMR_VSA6", + "SMR_VSA7", "SMR_VSA8", "SMR_VSA9", "SlogP_VSA1", "SlogP_VSA10", "SlogP_VSA11", + "SlogP_VSA12", "SlogP_VSA2", "SlogP_VSA3", "SlogP_VSA4", "SlogP_VSA5", + "SlogP_VSA6", "SlogP_VSA7", "SlogP_VSA8", "SlogP_VSA9", "TPSA", + "VSA_EState1", "VSA_EState10", "VSA_EState2", "VSA_EState3", "VSA_EState4", + "VSA_EState5", "VSA_EState6", "VSA_EState7", "VSA_EState8", "VSA_EState9", + "fr_Al_COO", "fr_Al_OH", "fr_Al_OH_noTert", "fr_ArN", "fr_Ar_COO", "fr_Ar_N", + "fr_Ar_NH", "fr_Ar_OH", "fr_COO", "fr_COO2", "fr_C_O", "fr_C_O_noCOO", + "fr_C_S", "fr_HOCCN", "fr_Imine", "fr_NH0", "fr_NH1", "fr_NH2", "fr_N_O", + "fr_Ndealkylation1", "fr_Ndealkylation2", "fr_Nhpyrrole", "fr_SH", + "fr_aldehyde", "fr_alkyl_carbamate", "fr_alkyl_halide", "fr_allylic_oxid", + "fr_amide", "fr_amidine", "fr_aniline", "fr_aryl_methyl", "fr_azide", "fr_azo", + "fr_barbitur", "fr_benzene", "fr_benzodiazepine", "fr_bicyclic", "fr_diazo", + "fr_dihydropyridine", "fr_epoxide", "fr_ester", "fr_ether", "fr_furan", + "fr_guanido", "fr_halogen", "fr_hdrzine", "fr_hdrzone", "fr_imidazole", + "fr_imide", "fr_isocyan", "fr_isothiocyan", "fr_ketone", "fr_ketone_Topliss", + "fr_lactam", "fr_lactone", "fr_methoxy", "fr_morpholine", "fr_nitrile", + "fr_nitro", "fr_nitro_arom", "fr_nitro_arom_nonortho", "fr_nitroso", + "fr_oxazole", "fr_oxime", "fr_para_hydroxylation", "fr_phenol", + "fr_phenol_noOrthoHbond", "fr_phos_acid", "fr_phos_ester", "fr_piperdine", + "fr_piperzine", "fr_priamide", "fr_prisulfonamd", "fr_pyridine", "fr_quatN", + "fr_sulfide", "fr_sulfonamd", "fr_sulfone", "fr_term_acetylene", "fr_tetrazole", + "fr_thiazole", "fr_thiocyan", "fr_thiophene", "fr_unbrch_alkane", "fr_urea", "qed", + ] + + def __init__(self, builder, model_dir: str, atom_decoder: list[str], + half_life_weight: float = 1.0, clearance_weight: float = 1.0): + from rdkit.Chem import DataStructs + from rdkit.Chem.rdMolDescriptors import GetHashedMorganFingerprint + from rdkit.Avalon.pyAvalonTools import GetAvalonCountFP + from rdkit.Chem import rdReducedGraphs + from rdkit.ML.Descriptors.MoleculeDescriptors import MolecularDescriptorCalculator + + self.builder = builder + self.atom_decoder = atom_decoder + self.half_life_weight = half_life_weight + self.clearance_weight = clearance_weight + + self._DataStructs = DataStructs + self._GetHashedMorganFP = GetHashedMorganFingerprint + self._GetAvalonFP = GetAvalonCountFP + self._GetErGFP = rdReducedGraphs.GetErGFingerprint + self._desc_calc = MolecularDescriptorCalculator(self._RDKIT_DESC_NAMES) + + def _load(name): + with open(os.path.join(model_dir, name), "rb") as f: + return pickle.load(f) + + self._model_t_half = _load("t0.5_10_finetune.pkl") + self._model_cl = _load("CL_1_finetune.pkl") + self._model_vss = _load("Vss_1_finetune.pkl") + + def _assemble(self, linker_mol: Chem.Mol) -> Optional[Chem.Mol]: + amide_only = getattr(self, 'fix_termini', None) != 'methyl' + smi = Chem.MolToSmiles(linker_mol) + if smi == getattr(self, '_asm_smi', None): + return self._asm_mol + try: + result = self.builder.assemble(linker_mol, return_all=False, amide_only=amide_only) + smiles = result if isinstance(result, str) else result.get("protac_smiles") + mol = Chem.MolFromSmiles(smiles) if smiles else None + except Exception: + mol = None + self._asm_smi, self._asm_mol = smi, mol + return mol + + def _featurize(self, mol: Chem.Mol) -> np.ndarray: + def _fp_arr(fp): + a = np.zeros((0,), dtype=np.int8) + self._DataStructs.ConvertToNumpyArray(fp, a) + return a + + vec = np.concatenate([ + _fp_arr(self._GetHashedMorganFP(mol, nBits=self._N_MORGAN, radius=2)), + _fp_arr(self._GetAvalonFP(mol, nBits=self._N_AVALON)), + np.array(self._GetErGFP(mol)), + np.array(self._desc_calc.CalcDescriptors(mol)), + np.zeros(self._N_GIN, dtype=np.float32), + ]) + return np.nan_to_num(vec, nan=0.0, posinf=0.0, neginf=0.0).astype(np.float32) + + def _score_protac(self, protac_mol: Chem.Mol) -> float: + X = self._featurize(protac_mol).reshape(1, -1) + t_half = float(self._model_t_half.predict(X)[0]) + cl = float(self._model_cl.predict(X)[0]) + sigmoid = lambda x: 1.0 / (1.0 + np.exp(-x)) + return self.half_life_weight * sigmoid(t_half) - self.clearance_weight * sigmoid(cl) + + def predict_pk(self, protac_mol: Chem.Mol) -> dict: + """Return raw EGFR-PROPK predictions for the assembled PROTAC. + + Keys: t_half (hours, log-scale), cl (clearance), vss (volume of distribution), + plus the composite score (sigmoid(t_half) − sigmoid(cl)). Use this for + post-hoc validation / reporting; use _score_protac for guidance scalars. + """ + X = self._featurize(protac_mol).reshape(1, -1) + t_half = float(self._model_t_half.predict(X)[0]) + cl = float(self._model_cl.predict(X)[0]) + vss = float(self._model_vss.predict(X)[0]) + sigmoid = lambda x: 1.0 / (1.0 + np.exp(-x)) + return { + "t_half": t_half, + "cl": cl, + "vss": vss, + "score": self.half_life_weight * sigmoid(t_half) - self.clearance_weight * sigmoid(cl), + } + + def get_scores(self, molecule_list: list) -> torch.Tensor: + scores = [] + for atom_types, edge_types in molecule_list: + try: + linker = _graph_to_mol(atom_types, edge_types, self.atom_decoder) + Chem.SanitizeMol(linker) + protac = self._assemble(linker) + scores.append(self._score_protac(protac) if protac is not None else 0.0) + except Exception: + scores.append(0.0) + return torch.tensor(scores, dtype=torch.float32) + + def __call__(self, molecule_list: list) -> torch.Tensor: + return self.get_scores(molecule_list) + + +# --------------------------------------------------------------------------- +# RDKit property soft guidance scorer +# --------------------------------------------------------------------------- + +class PROTACRDKitScorer: + """ + Soft property guidance using RDKit descriptors on the assembled PROTAC. + Returns weighted mean of per-property scores, each in [0, 1]. + + All windows are derived from PROTAC-DB (n=6,110 unique assembled PROTACs): + flat top = [mean − 1σ, mean + 1σ] (score = 1) + outer = [mean − 2σ, mean + 2σ] (score ramps 0 → 1) + + Parameters + ---------- + builder : PROTAC_Builder + Used to assemble linker + warhead + E3 into a full PROTAC. + atom_decoder : list[str] + Maps atom-type index → element symbol. + weights : dict[str, float] | None + Per-property weight. Keys: qed, logp, tpsa, fsp3, hbd, rotbonds. + active : set[str] | None + Subset of properties to score. Defaults to all. + """ + + # Trapezoidal: (lo, lo_ramp, hi_ramp, hi) + # Score = 0 outside [lo, hi], linearly ramps to 1 in shoulders, flat 1 in [lo_ramp, hi_ramp]. + _PROPERTY_WINDOWS = { + "qed": (0.001, 0.015, 0.145, 0.210), + "logp": (0.7, 3.1, 7.9, 10.3), + "tpsa": (119.0, 165.0, 259.0, 306.0), + "fsp3": (0.24, 0.33, 0.51, 0.60), + "hbd": (0.7, 2.4, 6.0, 7.8), + "rotbonds": (5.0, 12.0, 25.0, 32.0), + } + + def __init__(self, builder, atom_decoder: list[str], + weights: dict | None = None, active: set | None = None): + from rdkit.Chem import Descriptors, QED, rdMolDescriptors + + self.builder = builder + self.atom_decoder = atom_decoder + self.active = active if active is not None else set(self._PROPERTY_WINDOWS) + self.weights = {k: (weights or {}).get(k, 1.0) for k in self.active} + + self._prop_fns = { + "qed": QED.qed, + "logp": Descriptors.MolLogP, + "tpsa": Descriptors.TPSA, + "fsp3": rdMolDescriptors.CalcFractionCSP3, + "hbd": lambda m: float(Descriptors.NumHDonors(m)), + "rotbonds": lambda m: float(Descriptors.NumRotatableBonds(m)), + } + + @staticmethod + def _trapezoid(v, lo, lo_ramp, hi_ramp, hi) -> float: + if v <= lo or v >= hi: + return 0.0 + if v <= lo_ramp: + return (v - lo) / (lo_ramp - lo) + if v >= hi_ramp: + return (hi - v) / (hi - hi_ramp) + return 1.0 + + def _score_property(self, name: str, mol: Chem.Mol) -> float: + return self._trapezoid(self._prop_fns[name](mol), *self._PROPERTY_WINDOWS[name]) + + def _assemble(self, linker_mol: Chem.Mol) -> Optional[Chem.Mol]: + amide_only = getattr(self, 'fix_termini', None) != 'methyl' + smi = Chem.MolToSmiles(linker_mol) + if smi == getattr(self, '_asm_smi', None): + return self._asm_mol + try: + result = self.builder.assemble(linker_mol, return_all=False, amide_only=amide_only) + smiles = result if isinstance(result, str) else result.get("protac_smiles") + mol = Chem.MolFromSmiles(smiles) if smiles else None + except Exception: + mol = None + self._asm_smi, self._asm_mol = smi, mol + return mol + + def _score_protac(self, protac_mol: Chem.Mol) -> float: + per_prop = {k: self._score_property(k, protac_mol) for k in self.active} + total_w = sum(self.weights[k] for k in per_prop) + return sum(self.weights[k] * v for k, v in per_prop.items()) / total_w if total_w else 0.0 + + def get_scores(self, molecule_list: list) -> torch.Tensor: + scores = [] + for atom_types, edge_types in molecule_list: + try: + linker = _graph_to_mol(atom_types, edge_types, self.atom_decoder) + Chem.SanitizeMol(linker) + protac = self._assemble(linker) + scores.append(self._score_protac(protac) if protac is not None else 0.0) + except Exception: + scores.append(0.0) + return torch.tensor(scores, dtype=torch.float32) + + def __call__(self, molecule_list: list) -> torch.Tensor: + return self.get_scores(molecule_list) + + +# --------------------------------------------------------------------------- +# Connectivity soft guidance scorer +# --------------------------------------------------------------------------- + +class PROTACLinkerConnectivityScorer: + """ + Soft signal pushing the linker toward a single connected molecule with both + anchors in the same fragment. Returns score in [0, 1]: + + 1.0 — connected (single fragment) + frag_frac / num_fragments — disconnected with anchors in same fragment + frag_frac / num_fragments / 2 — disconnected with anchors in different fragments + 0.0 — sanitization fails + + Scaling by 1/num_fragments penalizes "almost-connected" (95%-largest-fragment + + 1 stray atom) much more harshly than the older bare frag_frac, which previously + rewarded such candidates at ~0.95 and gave guidance no incentive to merge the stray. + With this scaling, 2-fragment cases peak at 0.5 even when the largest fragment is + 99% of atoms; only true single-fragment graphs reach 1.0. Anchor halving stacks + on top to favour bridging the warhead/E3 anchors specifically. + """ + + def __init__(self, atom_decoder: list[str]): + self.atom_decoder = atom_decoder + + def get_scores(self, molecule_list: list, mols=None) -> torch.Tensor: + anchor_nodes = getattr(self, 'anchor_nodes', None) + if mols is None: + mols = prebuild_mols(molecule_list, self.atom_decoder) + scores = [] + for mol in mols: + if mol is None: + scores.append(0.0) + continue + try: + frags = Chem.GetMolFrags(mol) + num_frags = len(frags) + if num_frags == 1: + scores.append(1.0) + continue + frag_frac = max(len(f) for f in frags) / mol.GetNumAtoms() + # Harsher: scale by 1/num_fragments so any extra fragment caps the + # score below 0.5, regardless of how small the stray fragment is. + score = frag_frac / num_frags + if anchor_nodes is not None and len(anchor_nodes) >= 2 and mol.GetNumAtoms() > max(anchor_nodes): + anchor_frag = next((f for f in frags if anchor_nodes[0] in f), None) + if anchor_frag is None or any(a not in anchor_frag for a in anchor_nodes[1:]): + score *= 0.5 + scores.append(score) + except Exception: + scores.append(0.0) + return torch.tensor(scores, dtype=torch.float32) + + def __call__(self, molecule_list: list, mols=None) -> torch.Tensor: + return self.get_scores(molecule_list, mols=mols) + + +# --------------------------------------------------------------------------- +# SA score soft guidance scorer (scores the linker, not the assembled PROTAC) +# --------------------------------------------------------------------------- + +class PROTACLinkerSAScorer: + """ + Soft guidance scorer based on synthetic accessibility of the linker itself. + + Maps SA score [1, sa_threshold] → [1.0, 0.0] linearly (soft gradient). + SA > sa_threshold hard-zeros to 0.0, acting as both a guidance penalty and + a hard validity gate. Scoring the linker (not the assembled PROTAC) keeps + the signal focused on what the generator actually controls. + """ + + def __init__(self, atom_decoder: list[str], sa_threshold: float = 6.0): + import sys + from rdkit.Chem import RDConfig + sys.path.insert(0, os.path.join(RDConfig.RDContribDir, "SA_Score")) + import sascorer as _sascorer + self._sascorer = _sascorer + self.atom_decoder = atom_decoder + self.sa_threshold = sa_threshold + + def get_scores(self, molecule_list: list, mols=None) -> torch.Tensor: + if mols is None: + mols = prebuild_mols(molecule_list, self.atom_decoder) + scores = [] + for mol in mols: + if mol is None: + scores.append(0.0) + continue + try: + sa = self._sascorer.calculateScore(mol) + scores.append(max(0.0, (self.sa_threshold - sa) / (self.sa_threshold - 1.0))) + except Exception: + scores.append(0.0) + return torch.tensor(scores, dtype=torch.float32) + + def __call__(self, molecule_list: list, mols=None) -> torch.Tensor: + return self.get_scores(molecule_list, mols=mols) \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf.pkl b/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf.pkl new file mode 100644 index 0000000000000000000000000000000000000000..3ebba1a4f2c6edf8cd1c1162bf381d41f4fd967e --- /dev/null +++ b/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf.pkl @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fa667025962d132ce9f2ebf8f2dc49752416ed154792ca0c87344335fa714462 +size 128117 diff --git a/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_BRD9VHL.pkl b/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_BRD9VHL.pkl new file mode 100644 index 0000000000000000000000000000000000000000..f7b5b2e2be48aad599f41e25d71219e7977992d1 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_BRD9VHL.pkl @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eae385be1576fec674b8a537e50b56e1ab1fc47599a82ae277912d958c0b7d6f +size 28117 diff --git a/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_CDK6CRBN.pkl b/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_CDK6CRBN.pkl new file mode 100644 index 0000000000000000000000000000000000000000..b373bc1c1a9f1e1f38469840f1b5381209f6880b --- /dev/null +++ b/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_CDK6CRBN.pkl @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:85bd40599d82c5cc8a35cc844d12d1066a0d4699bcc7e229937e1fe1d3daad3d +size 30035 diff --git a/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_ErlotinibVHL.pkl b/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_ErlotinibVHL.pkl new file mode 100644 index 0000000000000000000000000000000000000000..116dd0bc123f0027ffcdec8ea3af401f197df41e --- /dev/null +++ b/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_ErlotinibVHL.pkl @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e031d310829c7d196887e2fd077eff95be445ed1984516540ac69308c26384ee +size 26397 diff --git a/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_amine.pkl b/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_amine.pkl new file mode 100644 index 0000000000000000000000000000000000000000..13746eda4c3e8f9bfbd37d0615d05e499b208536 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_amine.pkl @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e0e851f41a004ea26e3b66caef83bf6ab4fa2229447427ab996e8a195c0df2d2 +size 76524 diff --git a/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_amino_acid.pkl b/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_amino_acid.pkl new file mode 100644 index 0000000000000000000000000000000000000000..754385503eb07223fc3d0dad7dc621694314de03 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/classifier/protac_linker_clf_amino_acid.pkl @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2558addea35da16ddf82affaf68ea9046bc5b9b3d307f6ee668c117df2798428 +size 188080 diff --git a/CupOFMoCA-PROTAC/src/defog/LICENSE b/CupOFMoCA-PROTAC/src/defog/LICENSE new file mode 100644 index 0000000000000000000000000000000000000000..ace1bddf9ef8d73e8c7d13a2fbad51854b5e717f --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/LICENSE @@ -0,0 +1,20 @@ +Copyright (c) 2012-2025 Manuel Madeira, Yiming Qin + +Permission is hereby granted, free of charge, to any person obtaining +a copy of this software and associated documentation files (the +"Software"), to deal in the Software without restriction, including +without limitation the rights to use, copy, modify, merge, publish, +distribute, sublicense, and/or sell copies of the Software, and to +permit persons to whom the Software is furnished to do so, subject to +the following conditions: + +The above copyright notice and this permission notice shall be +included in all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, +EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF +MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND +NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE +LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION +OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION +WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. diff --git a/CupOFMoCA-PROTAC/src/defog/configs/__init__.py b/CupOFMoCA-PROTAC/src/defog/configs/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/CupOFMoCA-PROTAC/src/defog/configs/config.yaml b/CupOFMoCA-PROTAC/src/defog/configs/config.yaml new file mode 100644 index 0000000000000000000000000000000000000000..29ac795c445f20716d03fd9631686167a0254fc3 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/config.yaml @@ -0,0 +1,14 @@ +defaults: + - _self_ + - general : general_default + - model : discrete + - train : train_default + - dataset : qm9 + - sample : sample_default + +hydra: + job: + chdir: True + run: + dir: ../outputs/${now:%Y-%m-%d}/${now:%H-%M-%S}-${dataset.name}-${general.name} + diff --git a/CupOFMoCA-PROTAC/src/defog/configs/dataset/comm20.yaml b/CupOFMoCA-PROTAC/src/defog/configs/dataset/comm20.yaml new file mode 100644 index 0000000000000000000000000000000000000000..417035db29e29ef5f9f6bc4791a16aa5cc2c79d6 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/dataset/comm20.yaml @@ -0,0 +1,3 @@ +name: comm20 +remove_h: null +datadir: 'data/comm20/' \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/configs/dataset/guacamol.yaml b/CupOFMoCA-PROTAC/src/defog/configs/dataset/guacamol.yaml new file mode 100644 index 0000000000000000000000000000000000000000..aced0281555368ed1cbb6898a5010b13b0bd068f --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/dataset/guacamol.yaml @@ -0,0 +1,5 @@ +name: 'guacamol' +datadir: 'data/guacamol/guacamol_pyg/' # Relative to the guacamol_dataset.py file +remove_h: null +filter: True # Use the filtered version or the raw guacamol file +compute_fcd: False # Compute FCD scores \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/configs/dataset/moses.yaml b/CupOFMoCA-PROTAC/src/defog/configs/dataset/moses.yaml new file mode 100644 index 0000000000000000000000000000000000000000..faa344f13b4da5f223dfb0d230a46a35cee5751c --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/dataset/moses.yaml @@ -0,0 +1,5 @@ +name: 'moses' +datadir: 'data/moses/moses_pyg/' # Relative to the moses_dataset.py file +remove_h: null +filter: False +compute_fcd: False # Compute FCD scores \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/configs/dataset/planar.yaml b/CupOFMoCA-PROTAC/src/defog/configs/dataset/planar.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8ac4d1e1e4b073fd2e0bdd50d782b9698bc2fdcd --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/dataset/planar.yaml @@ -0,0 +1,3 @@ +name: planar +remove_h: null +datadir: 'data/planar/' \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/configs/dataset/protac_linker.yaml b/CupOFMoCA-PROTAC/src/defog/configs/dataset/protac_linker.yaml new file mode 100644 index 0000000000000000000000000000000000000000..4b84ce5b9844efe0777cd921ded70a092d354383 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/dataset/protac_linker.yaml @@ -0,0 +1,7 @@ +name: 'protac_linker' +datadir: 'protacs_data/' +csv_path: null # null = auto-resolve to protacs_data/linker.csv +remove_h: True +pin_memory: False +compute_fcd: False # FCD requires a reference set; disable until one is built +filter: False \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/configs/dataset/qm9.yaml b/CupOFMoCA-PROTAC/src/defog/configs/dataset/qm9.yaml new file mode 100644 index 0000000000000000000000000000000000000000..fa76c336d8353100b2ddfb3aafb9761782b2b1ce --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/dataset/qm9.yaml @@ -0,0 +1,7 @@ +name: 'qm9' # qm9, qm9_positional +datadir: 'data/qm9/qm9_pyg/' +remove_h: True +random_subset: null +pin_memory: False +compute_fcd: True # Compute FCD scores +aromatic: True \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/configs/dataset/sbm.yaml b/CupOFMoCA-PROTAC/src/defog/configs/dataset/sbm.yaml new file mode 100644 index 0000000000000000000000000000000000000000..16b0dfdb89bf21f5df2d35d144b31d06082014a3 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/dataset/sbm.yaml @@ -0,0 +1,3 @@ +name: sbm +remove_h: null +datadir: 'data/sbm/' \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/configs/dataset/tls.yaml b/CupOFMoCA-PROTAC/src/defog/configs/dataset/tls.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a7fe3f0bcba0bf66a1d818ed6d97a3f02ebe615f --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/dataset/tls.yaml @@ -0,0 +1,2 @@ +name: tls +datadir: 'data/tls' \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/configs/dataset/tree.yaml b/CupOFMoCA-PROTAC/src/defog/configs/dataset/tree.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e8cf599a002b8f9ba75c5db34eca63fa7a3728b4 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/dataset/tree.yaml @@ -0,0 +1,3 @@ +name: tree +remove_h: null +datadir: 'data/tree/' \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/configs/dataset/zinc.yaml b/CupOFMoCA-PROTAC/src/defog/configs/dataset/zinc.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e580dbf96d11274084716b4df6d6f58931867b8b --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/dataset/zinc.yaml @@ -0,0 +1,7 @@ +name: 'zinc' # qm9, qm9_positional +datadir: 'data/zinc/' +remove_h: True +random_subset: null +pin_memory: False +compute_fcd: True # Compute FCD scores +aromatic: False \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/configs/experiment/comm20.yaml b/CupOFMoCA-PROTAC/src/defog/configs/experiment/comm20.yaml new file mode 100644 index 0000000000000000000000000000000000000000..b395ceb17f72d3486ca813bdfd3312d21409b50a --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/experiment/comm20.yaml @@ -0,0 +1,24 @@ +# @package _global_ +general: + name : 'comm20' + gpus : 1 + wandb: 'online' + resume: null # If resume, path to ckpt file from outputs directory in main directory + test_only: null + # test_only: /home/yqin/coding/graph_dfm/outputs/2024-04-25/18-10-09-max_64Temb/checkpoints/max_64Temb/epoch=287999.ckpt + check_val_every_n_epochs: 1000 + sample_every_val: 10 + samples_to_generate: 20 + samples_to_save: 20 + chains_to_save: 1 + log_every_steps: 50 + number_chain_steps: 50 # Number of frames in each gif + final_model_samples_to_generate: 20 + final_model_samples_to_save: 10 + final_model_chains_to_save: 10 +train: + n_epochs: 1000000 + batch_size: 256 + save_model: True +model: + n_layers: 8 \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/configs/experiment/debug.yaml b/CupOFMoCA-PROTAC/src/defog/configs/experiment/debug.yaml new file mode 100644 index 0000000000000000000000000000000000000000..8abccb3b19332dfd449fb4acdcd314cda58540be --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/experiment/debug.yaml @@ -0,0 +1,22 @@ +# @package _global_ +general: + name : 'debug' + gpus : 0 + wandb: 'disabled' + sample_every_val: 1 + samples_to_generate: 4 + samples_to_save: 2 + chains_to_save: 1 + remove_h: True + number_chain_steps: 10 # Number of frames in each gif + check_val_every_n_epochs: 1 +train: + batch_size: 4 + save_model: False + n_epochs: 2 +model: + n_layers: 2 + hidden_mlp_dims: {'X': 17, 'E': 18, 'y': 19 } + hidden_dims: {'dx': 20, 'de': 21, 'dy': 22, 'n_head': 5, 'dim_ffX': 23, 'dim_ffE': 24, 'dim_ffy': 25} +sample: + sample_steps: 10 diff --git a/CupOFMoCA-PROTAC/src/defog/configs/experiment/guacamol.yaml b/CupOFMoCA-PROTAC/src/defog/configs/experiment/guacamol.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0f71b8dbcc2bb01b4dc9ea00f23c8eddc8965b4b --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/experiment/guacamol.yaml @@ -0,0 +1,41 @@ +# @package _global_ +general: + name : 'guacamol' + gpus : 1 + wandb: 'online' + resume: null + test_only: null + check_val_every_n_epochs: 2 + val_check_interval: null + sample_every_val: 2 + samples_to_generate: 500 + samples_to_save: 20 + chains_to_save: 5 + log_every_steps: 50 + final_model_samples_to_generate: 18000 + final_model_samples_to_save: 10 + final_model_chains_to_save: 5 +train: + optimizer: adam + n_epochs: 1000 + batch_size: 64 + save_model: True + lr: 2e-4 + time_distortion: 'polydec' +sample: + time_distortion: 'polydec' + omega: 0.1 + eta: 300 +model: + n_layers: 12 + type: 'discrete' + transition: 'marginal' # uniform or marginal + model: 'graph_tf' + + # Do not set hidden_mlp_E, dim_ffE too high, computing large tensors on the edges is costly + # At the moment (03/08), y contains quite little information + hidden_mlp_dims: {'X': 256, 'E': 128, 'y': 256} + rrwp_steps: 20 + + # The dimensions should satisfy dx % n_head == 0 + hidden_dims: {'dx': 256, 'de': 64, 'dy': 128, 'n_head': 8, 'dim_ffX': 256, 'dim_ffE': 128, 'dim_ffy': 256} diff --git a/CupOFMoCA-PROTAC/src/defog/configs/experiment/moses.yaml b/CupOFMoCA-PROTAC/src/defog/configs/experiment/moses.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d37e2bfbb95ad4474939fa1e67af99c39e232817 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/experiment/moses.yaml @@ -0,0 +1,45 @@ +# @package _global_ +general: + name : 'moses' + gpus : 1 + wandb: 'online' + remove_h: True + resume: null + test_only: null + check_val_every_n_epochs: 1 + val_check_interval: null + sample_every_val: 4 + samples_to_generate: 256 + samples_to_save: 20 + chains_to_save: 5 + log_every_steps: 50 + + final_model_samples_to_generate: 25000 + final_model_samples_to_save: 50 + final_model_chains_to_save: 20 + +train: + optimizer: adamw + n_epochs: 300 + batch_size: 256 + save_model: True + lr: 2e-4 + num_workers: 4 + time_distortion: 'polydec' +sample: + time_distortion: 'polydec' + omega: 0.5 + eta: 200 +model: + n_layers: 12 + type: 'discrete' + transition: 'marginal' # uniform or marginal + model: 'graph_tf' + + # Do not set hidden_mlp_E, dim_ffE too high, computing large tensors on the edges is costly + # At the moment (03/08), y contains quite little information + hidden_mlp_dims: { 'X': 256, 'E': 128, 'y': 256} + rrwp_steps: 20 + + # The dimensions should satisfy dx % n_head == 0 + hidden_dims: { 'dx': 256, 'de': 64, 'dy': 128, 'n_head': 8, 'dim_ffX': 256, 'dim_ffE': 128, 'dim_ffy': 256} diff --git a/CupOFMoCA-PROTAC/src/defog/configs/experiment/planar.yaml b/CupOFMoCA-PROTAC/src/defog/configs/experiment/planar.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d3362416f3d6f81ebf3deaa2de6a9c943994ee2e --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/experiment/planar.yaml @@ -0,0 +1,33 @@ +# @package _global_ +general: + name : 'planar' + gpus : 1 + wandb: 'online' + resume: null # If resume, path to ckpt file from outputs directory in main directory + test_only: null + check_val_every_n_epochs: 2000 + sample_every_val: 1 + samples_to_generate: 40 + samples_to_save: 9 + chains_to_save: 1 + final_model_samples_to_generate: 40 + final_model_samples_to_save: 30 + final_model_chains_to_save: 20 + sample_steps: 1000 +train: + n_epochs: 100000 + batch_size: 64 + save_model: True +sample: + time_distortion: 'polydec' + omega: 0.05 + eta: 50 +model: + n_layers: 10 + + # Do not set hidden_mlp_E, dim_ffE too high, computing large tensors on the edges is costly + # At the moment (03/08), y contains quite little information + hidden_mlp_dims: { 'X': 128, 'E': 64, 'y': 128 } + + # The dimensions should satisfy dx % n_head == 0 + hidden_dims: { 'dx': 256, 'de': 64, 'dy': 64, 'n_head': 8, 'dim_ffX': 256, 'dim_ffE': 64, 'dim_ffy': 256 } diff --git a/CupOFMoCA-PROTAC/src/defog/configs/experiment/protac_linker.yaml b/CupOFMoCA-PROTAC/src/defog/configs/experiment/protac_linker.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a13c95507c4c2faba2c0a3f09208ccf973d4b4d9 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/experiment/protac_linker.yaml @@ -0,0 +1,43 @@ +# @package _global_ +general: + name: 'protac_linker_finetune' + gpus: 1 + wandb: 'online' + wandb_project: 'CupOfMoCA_DeFoG' + resume: null # use this to resume an interrupted fine-tuning run + finetune_from: null # use this to load weights from a different-dataset checkpoint (e.g. zinc.ckpt) + test_only: null + check_val_every_n_epochs: 10 + sample_every_val: 5 + samples_to_generate: 256 + samples_to_save: 20 + chains_to_save: 5 + log_every_steps: 50 + number_chain_steps: 50 + final_model_samples_to_generate: 2000 + final_model_samples_to_save: 50 + final_model_chains_to_save: 20 + +train: + optimizer: adamw + n_epochs: 100 + batch_size: 128 # smaller dataset, smaller batch + save_model: True + lr: 5e-5 # lower LR for fine-tuning + num_workers: 4 + time_distortion: 'polydec' + +sample: + time_distortion: 'polydec' + omega: 0.1 + eta: 300 + sample_steps: 300 + +model: + n_layers: 12 + type: 'discrete' + transition: 'marginal' + model: 'graph_tf' + hidden_mlp_dims: {'X': 256, 'E': 128, 'y': 256} + rrwp_steps: 20 + hidden_dims: {'dx': 256, 'de': 64, 'dy': 128, 'n_head': 8, 'dim_ffX': 256, 'dim_ffE': 128, 'dim_ffy': 256} \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/configs/experiment/qm9_no_h.yaml b/CupOFMoCA-PROTAC/src/defog/configs/experiment/qm9_no_h.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7009bbc9aa4d75b54c69d941c2e24c35edd40266 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/experiment/qm9_no_h.yaml @@ -0,0 +1,26 @@ +# @package _global_ +general: + name : 'qm9_no_h' + gpus : 1 + wandb: 'online' + test_only: null + evaluate_all_checkpoints: False + # debug + check_val_every_n_epochs: 50 + sample_every_val: 1 +train: + n_epochs: 1000 + batch_size: 1024 + save_model: True +sample: + sample_steps: 500 + time_distortion: 'polydec' + omega: 0 + eta: 0 +model: + n_layers: 9 + transition: marginal +dataset: + remove_h: True + pin_memory: True + num_workers: 16 diff --git a/CupOFMoCA-PROTAC/src/defog/configs/experiment/qm9_with_h.yaml b/CupOFMoCA-PROTAC/src/defog/configs/experiment/qm9_with_h.yaml new file mode 100644 index 0000000000000000000000000000000000000000..86d5a4f8b931f703b33ba7a097de805550f7647e --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/experiment/qm9_with_h.yaml @@ -0,0 +1,20 @@ +# @package _global_ +general: + name : 'qm9h' + gpus : 1 + wandb: 'online' + evaluate_all_checkpoints: False + test_only: null +train: + n_epochs: 2000 + batch_size: 512 + save_model: True +sample: + sample_steps: 500 + time_distortion: 'polydec' + omega: 0.05 + eta: 0 +model: + n_layers: 7 +dataset: + remove_h: False diff --git a/CupOFMoCA-PROTAC/src/defog/configs/experiment/sbm.yaml b/CupOFMoCA-PROTAC/src/defog/configs/experiment/sbm.yaml new file mode 100644 index 0000000000000000000000000000000000000000..a6eef832ac2e1a254d12f0a6bbfabd11653556da --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/experiment/sbm.yaml @@ -0,0 +1,35 @@ +# @package _global_ +general: + name : 'sbm' + gpus : 1 + wandb: 'online' + resume: null # If resume, path to ckpt file from outputs directory in main directory + test_only: null + check_val_every_n_epochs: 2000 + sample_every_val: 1 + samples_to_generate: 40 + samples_to_save: 9 + chains_to_save: 1 + final_model_samples_to_generate: 40 + final_model_samples_to_save: 30 + final_model_chains_to_save: 20 + sample_steps: 1000 +train: + n_epochs: 50000 + batch_size: 32 + save_model: True +sample: + time_distortion: 'identity' + omega: 0 + eta: 0 +model: + transition: 'absorbfirst' + n_layers: 8 + rrwp_steps: 20 + + # Do not set hidden_mlp_E, dim_ffE too high, computing large tensors on the edges is costly + # At the moment (03/08), y contains quite little information + hidden_mlp_dims: { 'X': 128, 'E': 64, 'y': 128 } + + # The dimensions should satisfy dx % n_head == 0 + hidden_dims: { 'dx': 256, 'de': 64, 'dy': 64, 'n_head': 8, 'dim_ffX': 256, 'dim_ffE': 64, 'dim_ffy': 256 } \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/configs/experiment/test.yaml b/CupOFMoCA-PROTAC/src/defog/configs/experiment/test.yaml new file mode 100644 index 0000000000000000000000000000000000000000..0fbe0fe0c85a7ecac8af078f7aa408af89ed2dd1 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/experiment/test.yaml @@ -0,0 +1,15 @@ +# @package _global_ +general: + name : 'test' + gpus : 1 + wandb: 'disabled' + sample_every_val: 1 + samples_to_generate: 10 + samples_to_save: 5 + chains_to_save: 1 + test_only: False +train: + ema_decay : 0 + batch_size: 3 + save_model: False + n_epochs : 3 diff --git a/CupOFMoCA-PROTAC/src/defog/configs/experiment/tls.yaml b/CupOFMoCA-PROTAC/src/defog/configs/experiment/tls.yaml new file mode 100644 index 0000000000000000000000000000000000000000..bbcd200ea016b1c5c85a26ac557f1b9dc4c3f80b --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/experiment/tls.yaml @@ -0,0 +1,37 @@ +# @package _global_ +general: + name : 'tls' + gpus : 1 + wandb: 'online' + resume: null # If resume, path to ckpt file from outputs directory in main directory + test_only: null + check_val_every_n_epochs: 2000 + sample_every_val: 1 + samples_to_generate: 40 + samples_to_save: 9 + chains_to_save: 1 + final_model_samples_to_generate: 80 # same as test set + final_model_samples_to_save: 30 + final_model_chains_to_save: 20 + sample_steps: 1000 + conditional: True + target: 'k2' + guidance_weight: 2.0 +train: + n_epochs: 100000 + batch_size: 64 + save_model: True +sample: + time_distortion: 'polydec' + omega: 0.05 + eta: 0 +model: + n_layers: 10 + rrwp_steps: 20 + + # Do not set hidden_mlp_E, dim_ffE too high, computing large tensors on the edges is costly + # At the moment (03/08), y contains quite little information + hidden_mlp_dims: { 'X': 128, 'E': 64, 'y': 128 } + + # The dimensions should satisfy dx % n_head == 0 + hidden_dims: { 'dx': 256, 'de': 64, 'dy': 64, 'n_head': 8, 'dim_ffX': 256, 'dim_ffE': 64, 'dim_ffy': 256 } diff --git a/CupOFMoCA-PROTAC/src/defog/configs/experiment/tree.yaml b/CupOFMoCA-PROTAC/src/defog/configs/experiment/tree.yaml new file mode 100644 index 0000000000000000000000000000000000000000..98497fcc96a7919b2fa16f0e2a4d435a9d6c348e --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/experiment/tree.yaml @@ -0,0 +1,34 @@ +# @package _global_ +general: + name : 'tree' + gpus : 1 + wandb: 'online' + resume: null # If resume, path to ckpt file from outputs directory in main directory + test_only: null + check_val_every_n_epochs: 2000 + sample_every_val: 1 + samples_to_generate: 40 + samples_to_save: 9 + chains_to_save: 1 + final_model_samples_to_generate: 40 + final_model_samples_to_save: 30 + final_model_chains_to_save: 20 + sample_steps: 1000 +train: + n_epochs: 100000 + batch_size: 64 + save_model: True + time_distortion: 'polydec' +sample: + time_distortion: 'polydec' + omega: 0 + eta: 0 +model: + n_layers: 10 + + # Do not set hidden_mlp_E, dim_ffE too high, computing large tensors on the edges is costly + # At the moment (03/08), y contains quite little information + hidden_mlp_dims: { 'X': 128, 'E': 64, 'y': 128 } + + # The dimensions should satisfy dx % n_head == 0 + hidden_dims: { 'dx': 256, 'de': 64, 'dy': 64, 'n_head': 8, 'dim_ffX': 256, 'dim_ffE': 64, 'dim_ffy': 256 } diff --git a/CupOFMoCA-PROTAC/src/defog/configs/experiment/zinc.yaml b/CupOFMoCA-PROTAC/src/defog/configs/experiment/zinc.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7055d348622b2011733255a725b7209e01bc062d --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/experiment/zinc.yaml @@ -0,0 +1,44 @@ +# @package _global_ +general: + name : 'zinc' + gpus : 1 + wandb: 'online' + remove_h: True + resume: null + test_only: null + check_val_every_n_epochs: 4 + val_check_interval: null + sample_every_val: 2 + samples_to_generate: 256 + samples_to_save: 20 + chains_to_save: 5 + log_every_steps: 50 + + final_model_samples_to_generate: 10000 + final_model_samples_to_save: 50 + final_model_chains_to_save: 20 +train: + optimizer: adamw + n_epochs: 300 + batch_size: 256 + save_model: True + lr: 2e-4 + num_workers: 4 + time_distortion: 'polydec' +sample: + time_distortion: 'polydec' + omega: 0.1 + eta: 300 +model: + n_layers: 12 + type: 'discrete' + transition: 'marginal' # uniform or marginal + model: 'graph_tf' + + # Do not set hidden_mlp_E, dim_ffE too high, computing large tensors on the edges is costly + # At the moment (03/08), y contains quite little information + hidden_mlp_dims: { 'X': 256, 'E': 128, 'y': 256} + rrwp_steps: 20 + + # The dimensions should satisfy dx % n_head == 0 + hidden_dims: { 'dx': 256, 'de': 64, 'dy': 128, 'n_head': 8, 'dim_ffX': 256, 'dim_ffE': 128, 'dim_ffy': 256} diff --git a/CupOFMoCA-PROTAC/src/defog/configs/general/general_default.yaml b/CupOFMoCA-PROTAC/src/defog/configs/general/general_default.yaml new file mode 100644 index 0000000000000000000000000000000000000000..d3d78b8c7f655fee91e376f3e7f3f6ab883640ae --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/general/general_default.yaml @@ -0,0 +1,31 @@ +# General settings +name: 'graph-tf-model' # Warning: 'debug' and 'test' are reserved name that have a special behavior + +wandb: 'online' # online | offline | disabled +gpus: 1 # Multi-gpu is not implemented on this branch + +resume: null # If resume, path to ckpt file from outputs directory in main directory +test_only: null # Use absolute path + +check_val_every_n_epochs: 5 +sample_every_val: 4 +val_check_interval: null +samples_to_generate: 512 # We advise to set it to 2 x batch_size maximum +samples_to_save: 20 +chains_to_save: 1 +log_every_steps: 50 +number_chain_steps: 50 # Number of frames in each gif + +# Test +generated_path: null +final_model_samples_to_generate: 10000 +final_model_samples_to_save: 30 +final_model_chains_to_save: 20 +num_sample_fold: 1 +evaluate_all_checkpoints: False +save_samples: True # Save samples at the final test step or not, normally only used at the last epoch or during inference + +# Conditional Generation +conditional: False +target: 'k2' +guidance_weight: 2.0 diff --git a/CupOFMoCA-PROTAC/src/defog/configs/model/discrete.yaml b/CupOFMoCA-PROTAC/src/defog/configs/model/discrete.yaml new file mode 100644 index 0000000000000000000000000000000000000000..78a4b2b3c642b5cad690bf959e6f665b00ec93fe --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/model/discrete.yaml @@ -0,0 +1,16 @@ +# Model settings +transition: 'marginal' # uniform, marginal, argmax, absorbfirst, absorbing +model: 'graph_tf' +n_layers: 5 + +extra_features: 'rrwp' # 'all', 'cycles', 'eigenvalues', 'rrwp', 'rrwp_comp' or null +rrwp_steps: 12 + +# Do not set hidden_mlp_E, dim_ffE too high, computing large tensors on the edges is costly +hidden_mlp_dims: {'X': 256, 'E': 128, 'y': 128} + +# The dimensions should satisfy dx % n_head == 0 +hidden_dims : {'dx': 256, 'de': 64, 'dy': 64, 'n_head': 8, 'dim_ffX': 256, 'dim_ffE': 128, 'dim_ffy': 128} + +# training weight for edges, y, and nodes +lambda_train: [5, 0] # X=1, E = lambda[0], y = lambda[1] diff --git a/CupOFMoCA-PROTAC/src/defog/configs/sample/sample_default.yaml b/CupOFMoCA-PROTAC/src/defog/configs/sample/sample_default.yaml new file mode 100644 index 0000000000000000000000000000000000000000..7573276f59aeb6ab6cf793c4831100907c87e93d --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/sample/sample_default.yaml @@ -0,0 +1,13 @@ +# balanced rate matrice settings +eta: 0. +omega: 0. + +# generation settings +sample_steps: 1000 +time_distortion: "identity" # 'identity', 'cosine', polyinc, polydec +search: False # 'all' | 'target_guidance' | 'distortion' | 'stochasticity' | False + +# fixed +rdb: 'general' # general | column | entry +rdb_crit: dummy # max_marginal | x_t | p_x1_g_xt | x_1 | p_xt_g_x1 | p_xtdt_g_xt | x_0 | xhat_t + # abs_state diff --git a/CupOFMoCA-PROTAC/src/defog/configs/train/train_default.yaml b/CupOFMoCA-PROTAC/src/defog/configs/train/train_default.yaml new file mode 100644 index 0000000000000000000000000000000000000000..31c2550f33e6fbfc12a9d318eda04b391565b320 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/configs/train/train_default.yaml @@ -0,0 +1,14 @@ +# Training settings +n_epochs: 1000 +batch_size: 512 +lr: 0.0002 +clip_grad: null # float, null to disable +save_model: True +num_workers: 0 +ema_decay: 0 # 'Amount of EMA decay, 0 means off. A reasonable value is 0.999.' +progress_bar: false +weight_decay: 1e-12 +optimizer: adamw # adamw,nadamw,nadam => nadamw for large batches, see http://arxiv.org/abs/2102.06356 for the use of nesterov momentum with large batches +seed: 0 + +time_distortion: "identity" # 'identity', 'cosine', polyinc, polydec diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/assemblable_linkers.txt b/CupOFMoCA-PROTAC/src/defog/protacs_data/assemblable_linkers.txt new file mode 100644 index 0000000000000000000000000000000000000000..ff5dd8c7cab602396cfcc1db98c154aafa3fbec6 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/assemblable_linkers.txt @@ -0,0 +1,97 @@ +O=CCCC(=O)NCC=O +O=CCCC(=O)NCCOCCOCCOCC=O +O=CCCCC(=O)NCC=O +O=CCCCC=O +O=CCCCCC(=O)N(CC=O)CCS +O=CCCCCC=O +O=CCCCCCC=O +O=CCCCCCCC(=O)N(CC=O)CCS +O=CCCCCCCC=O +O=CCCCCCCCC=O +O=CCCCCCCCCC(=O)N(CC=O)CCS +O=CCCCCCCCCC=O +O=CCCCCCCCCCC=O +O=CCCCCCCCCCCC(=O)N(CC=O)CCS +O=CCCCCCCCCCCC=O +O=CCCCCCCCCCCCC=O +O=CCCCCCCCCCCCCC=O +O=CCCCCCCCCCCCCCCC=O +O=CCCCCCCCCCCCCNCC=O +O=CCCCCCCCCCCCNCC=O +O=CCCCCCCCCCCNCC=O +O=CCCCCCCCCCNCC=O +O=CCCCCCCCCNCC=O +O=CCCCCCCCNC(=O)CCC=O +O=CCCCCCCCNCC=O +O=CCCCCCCNC(=O)CCC=O +O=CCCCCCCNCC=O +O=CCCCCCNC(=O)CCC(=O)NCCCC=O +O=CCCCCCNC(=O)CCC=O +O=CCCCCCNCC=O +O=CCCCCCOCCc1cn(CCCC=O)nn1 +O=CCCCCCOCCc1cn(CCCCC=O)nn1 +O=CCCCCCOCCc1cn(CCCCCC=O)nn1 +O=CCCCCCn1cc(CCOCCCC=O)nn1 +O=CCCCCCn1cc(CCOCCCCC=O)nn1 +O=CCCCCNC(=O)CCC=O +O=CCCCCNC(=O)CCCC=O +O=CCCCCNCC=O +O=CCCCCOCCc1cn(CCCC=O)nn1 +O=CCCCCOCCc1cn(CCCCC=O)nn1 +O=CCCCCn1cc(CCOCCCC=O)nn1 +O=CCCCNC(=O)CCC=O +O=CCCCNCC=O +O=CCCCOCCc1cn(CCCC=O)nn1 +O=CCCCn1cc(COCCOCCOCC=O)nn1 +O=CCCNCC=O +O=CCN1CCC(CNC=O)CC1 +O=CCNCC=O +O=CCOCCNC=O +O=CCOCCOCC=O +O=CCOCCOCCNC=O +O=CCOCCOCCOCC=O +O=CCOCCOCCOCCNC=O +O=CCOCCOCCOCCOCC=O +O=CCOCCOCCOCCOCCNC=O +O=CCOCCOCCOCCOCCOCCNC=O +O=CCOCCOCCOCCOCCn1cc(CNC=O)nn1 +O=CCOCCOCCOCCn1cc(CNC=O)nn1 +O=CCOCCOCCn1cc(CNC=O)nn1 +O=CCOCCn1cc(CNC=O)nn1 +O=CNCCOCCOCCNC=O +O=COCCCCCCCCCCCCOC=O +O=COCCCCCCCCCCCOC=O +O=COCCCCCCCCCCOC=O +O=COCCCCCCCCCCOCCOC=O +O=COCCCCCCCCCCOCCOCCOC=O +O=COCCCCCCCCCCOCCOCCOCCOC=O +O=COCCCCCCCCCOC=O +O=COCCCCCCCCOC=O +O=COCCCCCCCCOCCOC=O +O=COCCCCCCCCOCCOCCOC=O +O=COCCCCCCCCOCCOCCOCCOC=O +O=COCCCCCCCOC=O +O=COCCCCCCOC=O +O=COCCCCCCOCCOC=O +O=COCCCCCCOCCOCCOC=O +O=COCCCCCCOCCOCCOCCOC=O +O=COCCCCCOC=O +O=COCCCCOC=O +O=COCCCCOCCCCOC=O +O=COCCCCOCCCOC=O +O=COCCCCOCCOC=O +O=COCCCCOCCOCCOC=O +O=COCCCCOCCOCCOCCOC=O +O=COCCCOC=O +O=COCCCOCCCOC=O +O=COCCCOCCOC=O +O=COCCOC=O +O=COCCOCCOC=O +O=COCCOCCOCCOC=O +O=COCCOCCOCCOCCOC=O +O=COCCOCCOCCOCCOCCOC=O +O=COCCOCCOCCOCCOCCOCCOC=O +O=COCCOCCOCCOCCOCCOCCOCCOC=O +O=COCCOCCOCCOCCOCCOCCOCCOCCOC=O +O=COCCOCCOCCOCCOCCOCCOCCOCCOCCOC=O +O=COCOC=O \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/linker.csv b/CupOFMoCA-PROTAC/src/defog/protacs_data/linker.csv new file mode 100644 index 0000000000000000000000000000000000000000..ae1c44183d39495b5ff7efa03d53d43af9ec446d --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/linker.csv @@ -0,0 +1,2845 @@ +Compound ID,Smiles,Smiles_R,Molecular Weight,Exact Mass,XLogP3,Heavy Atom Count,Ring Count,Hydrogen Bond Acceptor Count,Hydrogen Bond Donor Count,Rotatable Bond Count,Topological Polar Surface Area,Molecular Formula,InChI,InChI Key +"1","CCOCCOC","[R1]CCOCCOC[R2]","104.149","104.083729624","0.3","7","0","2","0","4","18.46","C5H12O2","InChI=1S/C5H12O2/c1-3-7-5-4-6-2/h3-5H2,1-2H3","CAQYAZNFWDDMIT-UHFFFAOYSA-N" +"2","CCOCCOCCOCCOC","[R1]CCOCCOCCOCCOC[R2]","192.255","192.13615912","0","13","0","4","0","10","36.92","C9H20O4","InChI=1S/C9H20O4/c1-3-11-6-7-13-9-8-12-5-4-10-2/h3-9H2,1-2H3","JRRDISHSXWGFRF-UHFFFAOYSA-N" +"3","CCNC(=O)COCCOCC","[R1]CCOCCOCC(=O)NCC[R2]","175.228","175.120843404","0.01","12","0","3","1","7","47.56","C8H17NO3","InChI=1S/C8H17NO3/c1-3-9-8(10)7-12-6-5-11-4-2/h3-7H2,1-2H3,(H,9,10)","QETLNMPRYFLOQP-UHFFFAOYSA-N" +"4","CCNC(=O)COCCOCCOCCOCC","[R1]CCOCCOCCOCCOCC(=O)NCC[R2]","263.334","263.1732729","-0.29","18","0","5","1","13","66.02","C12H25NO5","InChI=1S/C12H25NO5/c1-3-13-12(14)11-18-10-9-17-8-7-16-6-5-15-4-2/h3-11H2,1-2H3,(H,13,14)","PEHBLNOEQICMNP-UHFFFAOYSA-N" +"5","CCOCCOCC=O","[R1]CCOCCOCC(=O)[R2]","132.159","132.078644244","-0.17","9","0","3","0","6","35.53","C6H12O3","InChI=1S/C6H12O3/c1-2-8-5-6-9-4-3-7/h3H,2,4-6H2,1H3","VAKGZFIDFWQAJM-UHFFFAOYSA-N" +"6","CCOCCOCCOCCOCC=O","[R1]CCOCCOCCOCCOCC(=O)[R2]","220.265","220.13107374","-0.47","15","0","5","0","12","53.99","C10H20O5","InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11/h3H,2,4-10H2,1H3","FMXVEMRCLXJCIA-UHFFFAOYSA-N" +"7","CCOCCOCCOCCOCCOC","[R1]CCOCCOCCOCCOCCOC[R2]","236.308","236.162373868","-0.15","16","0","5","0","13","46.15","C11H24O5","InChI=1S/C11H24O5/c1-3-13-6-7-15-10-11-16-9-8-14-5-4-12-2/h3-11H2,1-2H3","YZWVMKLQNYGKLJ-UHFFFAOYSA-N" +"8","CCCCCOCCOC","[R1]CCCCCOCCOC[R2]","146.23","146.130679816","1.72","10","0","2","0","7","18.46","C8H18O2","InChI=1S/C8H18O2/c1-3-4-5-6-10-8-7-9-2/h3-8H2,1-2H3","OJTBQXZLANYDLF-UHFFFAOYSA-N" +"9","CCOCCOCCOC","[R1]CCOCCOCCOC[R2]","148.202","148.109944372","0.15","10","0","3","0","7","27.69","C7H16O3","InChI=1S/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3","CNJRPYFBORAQAU-UHFFFAOYSA-N" +"10","COCCOCCOCC=O","[R1]C(=O)COCCOCCOC[R2]","162.185","162.089208928","-0.69","11","0","4","0","8","44.76","C7H14O4","InChI=1S/C7H14O4/c1-9-4-5-11-7-6-10-3-2-8/h2H,3-7H2,1H3","IGENRCKJLAQXEW-UHFFFAOYSA-N" +"11","CCOCCOCC","[R1]CCOCCOCC[R2]","118.176","118.099379688","0.66","8","0","2","0","5","18.46","C6H14O2","InChI=1S/C6H14O2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3","LZDKZFUFMNSQCJ-UHFFFAOYSA-N" +"12","CCOCCOCCOCCOCC","[R1]CCOCCOCCOCCOCC[R2]","206.282","206.151809184","0.37","14","0","4","0","11","36.92","C10H22O4","InChI=1S/C10H22O4/c1-3-11-5-7-13-9-10-14-8-6-12-4-2/h3-10H2,1-2H3","KIAMPLQEZAMORJ-UHFFFAOYSA-N" +"13","CCOCC","[R1]CCOCC[R2]","74.123","74.07316494","0.81","5","0","1","0","2","9.23","C4H10O","InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3","RTZKZFJDLAIYFH-UHFFFAOYSA-N" +"14","CCOCCOCCOCC","[R1]CCOCCOCCOCC[R2]","162.229","162.125594436","0.52","11","0","3","0","8","27.69","C8H18O3","InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3","RRQYJINTUHWNHW-UHFFFAOYSA-N" +"15","CCCCC","[R1]CCCCC[R2]","72.151","72.093900384","2.92","5","0","0","0","2","0","C5H12","InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","OFBQJSOFQDEBGM-UHFFFAOYSA-N" +"16","CCCCCOCC","[R1]CCCCCOCC[R2]","116.204","116.120115132","2.24","8","0","1","0","5","9.23","C7H16O","InChI=1S/C7H16O/c1-3-5-6-7-8-4-2/h3-7H2,1-2H3","VDMXPMYSWFDBJB-UHFFFAOYSA-N" +"17","CCOCC=O","[R1]C(=O)COCC[R2]","88.106","88.052429496","-0.02","6","0","2","0","3","26.3","C4H8O2","InChI=1S/C4H8O2/c1-2-6-4-3-5/h3H,2,4H2,1H3","IAHZBRPNDIVNNR-UHFFFAOYSA-N" +"18","CCOCCOCC=O","[R1]C(=O)COCCOCC[R2]","132.159","132.078644244","-0.17","9","0","3","0","6","35.53","C6H12O3","InChI=1S/C6H12O3/c1-2-8-5-6-9-4-3-7/h3H,2,4-6H2,1H3","VAKGZFIDFWQAJM-UHFFFAOYSA-N" +"19","CCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCC[R2]","176.212","176.104858992","-0.32","12","0","4","0","9","44.76","C8H16O4","InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9/h3H,2,4-8H2,1H3","VIGPEKUIVIPDAG-UHFFFAOYSA-N" +"20","CCCCC=O","[R1]C(=O)CCCC[R2]","86.134","86.07316494","1.09","6","0","1","0","3","17.07","C5H10O","InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3","HGBOYTHUEUWSSQ-UHFFFAOYSA-N" +"21","CCOCCCCC=O","[R1]C(=O)CCCCOCC[R2]","130.187","130.099379688","0.59","9","0","2","0","6","26.3","C7H14O2","InChI=1S/C7H14O2/c1-2-9-7-5-3-4-6-8/h6H,2-5,7H2,1H3","BCIRIYVFTVIZSE-UHFFFAOYSA-N" +"22","O=CCO","[R1]C(=O)CO[R2]","60.052","60.021129368","-0.93","4","0","2","1","1","37.3","C2H4O2","InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2","WGCNASOHLSPBMP-UHFFFAOYSA-N" +"23","CCCC","[R1]CCCC[R2]","58.124","58.07825032","2.38","4","0","0","0","1","0","C4H10","InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3","IJDNQMDRQITEOD-UHFFFAOYSA-N" +"24","CC","[R1]CC[R2]","30.07","30.046950192","1.3","2","0","0","0","0","0","C2H6","InChI=1S/C2H6/c1-2/h1-2H3","OTMSDBZUPAUEDD-UHFFFAOYSA-N" +"25","CCC","[R1]CCC[R2]","44.097","44.062600256","1.84","3","0","0","0","0","0","C3H8","InChI=1S/C3H8/c1-3-2/h3H2,1-2H3","ATUOYWHBWRKTHZ-UHFFFAOYSA-N" +"26","CCCCCC","[R1]CCCCCC[R2]","86.178","86.109550448","3.47","6","0","0","0","3","0","C6H14","InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","VLKZOEOYAKHREP-UHFFFAOYSA-N" +"27","CCCCCCC","[R1]CCCCCCC[R2]","100.205","100.125200512","4.01","7","0","0","0","4","0","C7H16","InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","IMNFDUFMRHMDMM-UHFFFAOYSA-N" +"28","C#CCCC","[R1]CCCC#C[R2]","68.119","68.062600256","1.88","5","0","0","0","1","0","C5H8","InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3","IBXNCJKFFQIKKY-UHFFFAOYSA-N" +"29","C#CCC","[R1]CCC#C[R2]","54.092","54.046950192","1.34","4","0","0","0","0","0","C4H6","InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3","KDKYADYSIPSCCQ-UHFFFAOYSA-N" +"30","C#CCOCCOCCOCC","[R1]CCOCCOCCOCC#C[R2]","172.224","172.109944372","0.26","12","0","3","0","8","27.69","C9H16O3","InChI=1S/C9H16O3/c1-3-5-11-8-9-12-7-6-10-4-2/h1H,4-9H2,2H3","NIFIKPHRYNDRRF-UHFFFAOYSA-N" +"31","C#CCCCCCC","[R1]CCCCCCC#C[R2]","110.2","110.109550448","3.51","8","0","0","0","4","0","C8H14","InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3","UMIPWJGWASORKV-UHFFFAOYSA-N" +"32","CCCCCCCC","[R1]CCCCCCCC[R2]","114.232","114.140850576","4.55","8","0","0","0","5","0","C8H18","InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","TVMXDCGIABBOFY-UHFFFAOYSA-N" +"33","CCCCCCCCC","[R1]CCCCCCCCC[R2]","128.259","128.15650064","5.09","9","0","0","0","6","0","C9H20","InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","BKIMMITUMNQMOS-UHFFFAOYSA-N" +"34","CCCCCOC","[R1]CCCCCOC[R2]","102.177","102.104465068","1.87","7","0","1","0","4","9.23","C6H14O","InChI=1S/C6H14O/c1-3-4-5-6-7-2/h3-6H2,1-2H3","DBUJFULDVAZULB-UHFFFAOYSA-N" +"35","CCCN1CCC(CC)CC1","[R1]CCC1CCN(CC1)CCC[R2]","155.285","155.167399672","2.98","11","1","1","0","3","3.24","C10H21N","InChI=1S/C10H21N/c1-3-7-11-8-5-10(4-2)6-9-11/h10H,3-9H2,1-2H3","JKHJGIRRPGGIIV-UHFFFAOYSA-N" +"36","CCCN1CCN(CC)CC1","[R1]CCN1CCN(CC1)CCC[R2]","156.273","156.16264864","1.34","11","1","2","0","3","6.48","C9H20N2","InChI=1S/C9H20N2/c1-3-5-11-8-6-10(4-2)7-9-11/h3-9H2,1-2H3","ZJAQKWSLYRNXDR-UHFFFAOYSA-N" +"37","CCCC#CC1=CN(CC)N=C1","[R1]CCCC#CC1=CN(N=C1)CC[R2]","162.236","162.115698448","2.27","12","1","2","0","2","17.82","C10H14N2","InChI=1S/C10H14N2/c1-3-5-6-7-10-8-11-12(4-2)9-10/h8-9H,3-5H2,1-2H3","BDURCJQVOLLHBO-UHFFFAOYSA-N" +"38","CCC#CC1=CN(C)N=C1","[R1]CCC#CC1=CN(N=C1)C[R2]","134.182","134.08439832","1.42","10","1","2","0","0","17.82","C8H10N2","InChI=1S/C8H10N2/c1-3-4-5-8-6-9-10(2)7-8/h6-7H,3H2,1-2H3","YFZOFEJRYGXPSN-UHFFFAOYSA-N" +"39","CCCCC1=CN(C)N=C1","[R1]CCCCC1=CN(N=C1)C[R2]","138.214","138.115698448","2.11","10","1","2","0","3","17.82","C8H14N2","InChI=1S/C8H14N2/c1-3-4-5-8-6-9-10(2)7-8/h6-7H,3-5H2,1-2H3","QTCJYVJPWUREDL-UHFFFAOYSA-N" +"40","CCCCCCCCCC","[R1]CCCCCCCCCC[R2]","142.286","142.172150704","5.63","10","0","0","0","7","0","C10H22","InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3","DIOQZVSQGTUSAI-UHFFFAOYSA-N" +"41","CCCCCCCCCCC","[R1]CCCCCCCCCCC[R2]","156.313","156.187800768","6.17","11","0","0","0","8","0","C11H24","InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3","RSJKGSCJYJTIGS-UHFFFAOYSA-N" +"42","C#CC1=CC=C(CCCCCC)N=C1","[R1]C#CC1=CN=C(C=C1)CCCCCC[R2]","187.286","187.136099544","3.91","14","1","1","0","5","12.89","C13H17N","InChI=1S/C13H17N/c1-3-5-6-7-8-13-10-9-12(4-2)11-14-13/h2,9-11H,3,5-8H2,1H3","JVXALQWTVBJACI-UHFFFAOYSA-N" +"43","C#CC1=CC=C(N2CCN(CCC)CC2)N=C1","[R1]C#CC1=CN=C(C=C1)N2CCN(CC2)CCC[R2]","229.327","229.157897608","2.26","17","2","3","0","3","19.37","C14H19N3","InChI=1S/C14H19N3/c1-3-7-16-8-10-17(11-9-16)14-6-5-13(4-2)12-15-14/h2,5-6,12H,3,7-11H2,1H3","KUIOGLKGGGGIAM-UHFFFAOYSA-N" +"44","C#CC1=CC=C(N2CCN(CCCC)CC2)N=C1","[R1]C#CC1=CN=C(C=C1)N2CCN(CC2)CCCC[R2]","243.354","243.173547672","2.62","18","2","3","0","4","19.37","C15H21N3","InChI=1S/C15H21N3/c1-3-5-8-17-9-11-18(12-10-17)15-7-6-14(4-2)13-16-15/h2,6-7,13H,3,5,8-12H2,1H3","FCWKVTCLYUQKNS-UHFFFAOYSA-N" +"45","C#CC1=CC=C(N2CCN(CC)CC2)N=C1","[R1]C#CC1=CN=C(C=C1)N2CCN(CC2)CC[R2]","215.3","215.142247544","1.73","16","2","3","0","2","19.37","C13H17N3","InChI=1S/C13H17N3/c1-3-12-5-6-13(14-11-12)16-9-7-15(4-2)8-10-16/h1,5-6,11H,4,7-10H2,2H3","APRHSTGCOUVFGK-UHFFFAOYSA-N" +"46","C#CC1=CC=C(N2CCN(C)CC2)N=C1","[R1]C#CC1=CN=C(C=C1)N2CCN(CC2)C[R2]","201.273","201.12659748","1.37","15","2","3","0","1","19.37","C12H15N3","InChI=1S/C12H15N3/c1-3-11-4-5-12(13-10-11)15-8-6-14(2)7-9-15/h1,4-5,10H,6-9H2,2H3","OILUJPMEHSBBQL-UHFFFAOYSA-N" +"47","C#CC1=CC=C(N2CCNCC2)N=C1","[R1]C#CC1=CN=C(C=C1)N2CCN(CC2)[R2]","187.246","187.110947416","0.9","14","2","3","1","1","28.16","C11H13N3","InChI=1S/C11H13N3/c1-2-10-3-4-11(13-9-10)14-7-5-12-6-8-14/h1,3-4,9,12H,5-8H2","IMSQYOVMMQROAO-UHFFFAOYSA-N" +"48","C#CC1CCN(C2CCNCC2)CC1","[R1]C#CC1CCN(CC1)C2CCN(CC2)[R2]","192.306","192.16264864","1.25","14","2","2","1","1","15.27","C12H20N2","InChI=1S/C12H20N2/c1-2-11-5-9-14(10-6-11)12-3-7-13-8-4-12/h1,11-13H,3-10H2","BRIAZNMAVALSCM-UHFFFAOYSA-N" +"49","CCCCCCCCCNC=O","[R1]C(=O)NCCCCCCCCC[R2]","171.284","171.162314292","4.1","12","0","1","1","9","29.1","C10H21NO","InChI=1S/C10H21NO/c1-2-3-4-5-6-7-8-9-11-10-12/h10H,2-9H2,1H3,(H,11,12)","HEIIJVVALRPNFV-UHFFFAOYSA-N" +"50","CCCCCCCCCCNC=O","[R1]C(=O)NCCCCCCCCCC[R2]","185.311","185.177964356","4.64","13","0","1","1","10","29.1","C11H23NO","InChI=1S/C11H23NO/c1-2-3-4-5-6-7-8-9-10-12-11-13/h11H,2-10H2,1H3,(H,12,13)","ZNCRMMYZWDNTCE-UHFFFAOYSA-N" +"51","CCCCNC(=O)CO","[R1]CCCCNC(=O)CO[R2]","131.175","131.094628656","0.14","9","0","2","2","4","49.33","C6H13NO2","InChI=1S/C6H13NO2/c1-2-3-4-7-6(9)5-8/h8H,2-5H2,1H3,(H,7,9)","WFYNRXPMFUYIDC-UHFFFAOYSA-N" +"52","CCCCNC(C)=O","[R1]CCCCNC(=O)C[R2]","115.176","115.099714036","0.79","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)","GYLDXXLJMRTVSS-UHFFFAOYSA-N" +"53","CCCCCCCO","[R1]CCCCCCCO[R2]","116.204","116.120115132","2.42","8","0","1","1","5","20.23","C7H16O","InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3","BBMCTIGTTCKYKF-UHFFFAOYSA-N" +"54","CCCOCC","[R1]CCOCCC[R2]","88.15","88.088815004","1.34","6","0","1","0","3","9.23","C5H12O","InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3","NVJUHMXYKCUMQA-UHFFFAOYSA-N" +"55","CCCCCNC=O","[R1]C(=O)NCCCCC[R2]","115.176","115.099714036","1.94","8","0","1","1","5","29.1","C6H13NO","InChI=1S/C6H13NO/c1-2-3-4-5-7-6-8/h6H,2-5H2,1H3,(H,7,8)","UBKOTQBYKQFINX-UHFFFAOYSA-N" +"56","NCCN1C=C(CO)N=N1","[R1]NCCN1C=C(N=N1)CO[R2]","142.162","142.08546094","-2.17","10","1","5","2","3","76.96","C5H10N4O","InChI=1S/C5H10N4O/c6-1-2-9-3-5(4-10)7-8-9/h3,10H,1-2,4,6H2","QBRSPHHAFDKHBS-UHFFFAOYSA-N" +"57","NCCN1C=C(COCCO)N=N1","[R1]NCCN1C=C(N=N1)COCCO[R2]","186.215","186.111675688","-2.32","13","1","6","2","6","86.19","C7H14N4O2","InChI=1S/C7H14N4O2/c8-1-2-11-5-7(9-10-11)6-13-4-3-12/h5,12H,1-4,6,8H2","MLEHCIIJTRPTGA-UHFFFAOYSA-N" +"58","NCCN1C=C(COCCOCCO)N=N1","[R1]NCCN1C=C(N=N1)COCCOCCO[R2]","230.268","230.137890436","-2.46","16","1","7","2","9","95.42","C9H18N4O3","InChI=1S/C9H18N4O3/c10-1-2-13-7-9(11-12-13)8-16-6-5-15-4-3-14/h7,14H,1-6,8,10H2","VYVPEKOLZKXSGT-UHFFFAOYSA-N" +"59","NCCN1C=C(COCCOCCOCCO)N=N1","[R1]NCCN1C=C(N=N1)COCCOCCOCCO[R2]","274.321","274.164105184","-2.61","19","1","8","2","12","104.65","C11H22N4O4","InChI=1S/C11H22N4O4/c12-1-2-15-9-11(13-14-15)10-19-8-7-18-6-5-17-4-3-16/h9,16H,1-8,10,12H2","XNRQJYPYBNBWJK-UHFFFAOYSA-N" +"60","NCCN1C=C(COCCOCCOCCOCCO)N=N1","[R1]NCCN1C=C(N=N1)COCCOCCOCCOCCO[R2]","318.374","318.190319932","-2.76","22","1","9","2","15","113.88","C13H26N4O5","InChI=1S/C13H26N4O5/c14-1-2-17-11-13(15-16-17)12-22-10-9-21-8-7-20-6-5-19-4-3-18/h11,18H,1-10,12,14H2","CMBXUPPKXOSUED-UHFFFAOYSA-N" +"61","COCC1=CN(CCN)N=N1","[R1]NCCN1C=C(N=N1)COC[R2]","156.189","156.101111004","-1.63","11","1","5","1","4","65.96","C6H12N4O","InChI=1S/C6H12N4O/c1-11-5-6-4-10(3-2-7)9-8-6/h4H,2-3,5,7H2,1H3","XUQZBMLYINPFHS-UHFFFAOYSA-N" +"62","COCCOCC1=CN(CCN)N=N1","[R1]NCCN1C=C(N=N1)COCCOC[R2]","200.242","200.127325752","-1.78","14","1","6","1","7","75.19","C8H16N4O2","InChI=1S/C8H16N4O2/c1-13-4-5-14-7-8-6-12(3-2-9)11-10-8/h6H,2-5,7,9H2,1H3","QPYGOKLPMSIQDN-UHFFFAOYSA-N" +"63","COCCOCCOCC1=CN(CCN)N=N1","[R1]NCCN1C=C(N=N1)COCCOCCOC[R2]","244.295","244.1535405","-1.93","17","1","7","1","10","84.42","C10H20N4O3","InChI=1S/C10H20N4O3/c1-15-4-5-16-6-7-17-9-10-8-14(3-2-11)13-12-10/h8H,2-7,9,11H2,1H3","LDNUXLMZQAVQMX-UHFFFAOYSA-N" +"64","COCCOCCOCCOCC1=CN(CCN)N=N1","[R1]NCCN1C=C(N=N1)COCCOCCOCCOC[R2]","288.348","288.179755248","-2.07","20","1","8","1","13","93.65","C12H24N4O4","InChI=1S/C12H24N4O4/c1-17-4-5-18-6-7-19-8-9-20-11-12-10-16(3-2-13)15-14-12/h10H,2-9,11,13H2,1H3","VDWXNHBISFHPAI-UHFFFAOYSA-N" +"65","COCCOCCOCCOCCOCC1=CN(CCN)N=N1","[R1]NCCN1C=C(N=N1)COCCOCCOCCOCCOC[R2]","332.401","332.205969996","-2.22","23","1","9","1","16","102.88","C14H28N4O5","InChI=1S/C14H28N4O5/c1-19-4-5-20-6-7-21-8-9-22-10-11-23-13-14-12-18(3-2-15)17-16-14/h12H,2-11,13,15H2,1H3","TVAHVEKMLUNMOI-UHFFFAOYSA-N" +"66","CO","[R1]CO[R2]","32.042","32.026214748","-0.46","2","0","1","1","0","20.23","CH4O","InChI=1S/CH4O/c1-2/h2H,1H3","OKKJLVBELUTLKV-UHFFFAOYSA-N" +"67","CCOCCOCCOCCNC(=O)CC","[R1]CCOCCOCCOCCNC(=O)CC[R2]","233.308","233.162708216","-0.06","16","0","4","1","11","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-3-11(13)12-5-6-15-9-10-16-8-7-14-4-2/h3-10H2,1-2H3,(H,12,13)","DQKOWFBYHIENAP-UHFFFAOYSA-N" +"68","CCOCCOCCOCCOCCNC(C)=O","[R1]CCOCCOCCOCCOCCNC(=O)C[R2]","263.334","263.1732729","-0.68","18","0","5","1","13","66.02","C12H25NO5","InChI=1S/C12H25NO5/c1-3-15-6-7-17-10-11-18-9-8-16-5-4-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","ATHNQMOBOHHVGV-UHFFFAOYSA-N" +"69","CCCC1=CN(CCOCCOCCOCCOCC)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","315.414","315.215806408","0.59","22","1","7","0","15","67.63","C15H29N3O4","InChI=1S/C15H29N3O4/c1-3-5-15-14-18(17-16-15)6-7-20-10-11-22-13-12-21-9-8-19-4-2/h14H,3-13H2,1-2H3","FCKRLESEKMOAAY-UHFFFAOYSA-N" +"70","CCCC1=CN(CCOCCOCCOCCOCCNC(C)=O)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCCOCCOCCNC(=O)C[R2]","372.466","372.237270124","-0.46","26","1","8","1","17","96.73","C17H32N4O5","InChI=1S/C17H32N4O5/c1-3-4-17-15-21(20-19-17)6-8-24-10-12-26-14-13-25-11-9-23-7-5-18-16(2)22/h15H,3-14H2,1-2H3,(H,18,22)","LEIGAYMEZRVQMF-UHFFFAOYSA-N" +"71","CCCCOCCOCCOCC","[R1]CCOCCOCCOCCCC[R2]","190.283","190.156894564","1.4","13","0","3","0","10","27.69","C10H22O3","InChI=1S/C10H22O3/c1-3-5-6-12-9-10-13-8-7-11-4-2/h3-10H2,1-2H3","VXVGKMGIPAWMJC-UHFFFAOYSA-N" +"72","CCCCCCOCCCCCOCCCC","[R1]CCCCCCOCCCCCOCCCC[R2]","244.419","244.240230264","4.59","17","0","2","0","14","18.46","C15H32O2","InChI=1S/C15H32O2/c1-3-5-7-9-13-17-15-11-8-10-14-16-12-6-4-2/h3-15H2,1-2H3","BFTNUQIEWVRTCA-UHFFFAOYSA-N" +"73","CCCCCCOCCCCCCOCCCCC","[R1]CCCCCCOCCCCCCOCCCCC[R2]","272.473","272.271530392","5.49","19","0","2","0","16","18.46","C17H36O2","InChI=1S/C17H36O2/c1-3-5-7-11-15-19-17-13-9-8-12-16-18-14-10-6-4-2/h3-17H2,1-2H3","QGMIIQRSLFEZNE-UHFFFAOYSA-N" +"74","CCCCCOCCCCOCCCCOCCCC","[R1]CCCCOCCCCOCCCCOCCCCC[R2]","288.472","288.266445012","4.26","20","0","3","0","17","27.69","C17H36O3","InChI=1S/C17H36O3/c1-3-5-7-13-19-15-10-11-17-20-16-9-8-14-18-12-6-4-2/h3-17H2,1-2H3","ZRZNGCGNHBPEEW-UHFFFAOYSA-N" +"75","CCCCCCOCCOCCOCCOCCOCCOCCCCC","[R1]CCCCCCOCCOCCOCCOCCOCCOCCCCC[R2]","392.577","392.313789128","3.47","27","0","6","0","24","55.38","C21H44O6","InChI=1S/C21H44O6/c1-3-5-7-9-11-23-13-15-25-17-19-27-21-20-26-18-16-24-14-12-22-10-8-6-4-2/h3-21H2,1-2H3","GBTJHLJNCMMVEE-UHFFFAOYSA-N" +"76","CCCCCCOCCCCOCCCCOCCCCOCCCCC","[R1]CCCCCCOCCCCOCCCCOCCCCOCCCCC[R2]","388.633","388.355260016","5.9","27","0","4","0","24","36.92","C23H48O4","InChI=1S/C23H48O4/c1-3-5-7-9-17-25-19-11-13-21-27-23-15-14-22-26-20-12-10-18-24-16-8-6-4-2/h3-23H2,1-2H3","CCRDSFBIFBOEPO-UHFFFAOYSA-N" +"77","CCCOCCOCC","[R1]CCCOCCOCC[R2]","132.203","132.115029752","1.19","9","0","2","0","6","18.46","C7H16O2","InChI=1S/C7H16O2/c1-3-5-9-7-6-8-4-2/h3-7H2,1-2H3","MZBACIJSSOHXQA-UHFFFAOYSA-N" +"78","CCCOCCCOCC","[R1]CCCOCCCOCC[R2]","146.23","146.130679816","1.55","10","0","2","0","7","18.46","C8H18O2","InChI=1S/C8H18O2/c1-3-6-10-8-5-7-9-4-2/h3-8H2,1-2H3","ZFHCEEOJBANLST-UHFFFAOYSA-N" +"79","CCCCOCCCCOC","[R1]CCCCOCCCCOC[R2]","160.257","160.14632988","2.44","11","0","2","0","8","18.46","C9H20O2","InChI=1S/C9H20O2/c1-3-4-8-11-9-6-5-7-10-2/h3-9H2,1-2H3","FBPKXEFBJHBHJN-UHFFFAOYSA-N" +"80","CCCCOCCCC","[R1]CCCCOCCCC[R2]","130.231","130.135765196","2.58","9","0","1","0","6","9.23","C8H18O","InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3","DURPTKYDGMDSBL-UHFFFAOYSA-N" +"81","CCCOCCOCCC","[R1]CCCOCCOCCC[R2]","146.23","146.130679816","1.72","10","0","2","0","7","18.46","C8H18O2","InChI=1S/C8H18O2/c1-3-5-9-7-8-10-6-4-2/h3-8H2,1-2H3","HQSLKNLISLWZQH-UHFFFAOYSA-N" +"82","CCCOCCCOCCC","[R1]CCCOCCCOCCC[R2]","160.257","160.14632988","2.08","11","0","2","0","8","18.46","C9H20O2","InChI=1S/C9H20O2/c1-3-6-10-8-5-9-11-7-4-2/h3-9H2,1-2H3","PZYMDANKTMTEIY-UHFFFAOYSA-N" +"83","CCCCNC(C)=O","[R1]CC(=O)NCCCC[R2]","115.176","115.099714036","0.79","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)","GYLDXXLJMRTVSS-UHFFFAOYSA-N" +"84","CCCCCCCCNC(C)=O","[R1]CC(=O)NCCCCCCCC[R2]","171.284","171.162314292","2.96","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-4-5-6-7-8-9-11-10(2)12/h3-9H2,1-2H3,(H,11,12)","GLJKLMQZANYKBO-UHFFFAOYSA-N" +"85","CCCCCC=O","[R1]CCCCCC(=O)[R2]","100.161","100.088815004","1.64","7","0","1","0","4","17.07","C6H12O","InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3","JARKCYVAAOWBJS-UHFFFAOYSA-N" +"86","CCOCCOCCO","[R1]CCOCCOCCO[R2]","134.175","134.094294308","-0.39","9","0","3","1","6","38.69","C6H14O3","InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3","XXJWXESWEXIICW-UHFFFAOYSA-N" +"87","CCCOCCOCCOCCCNC(C)=O","[R1]CC(=O)NCCCOCCOCCOCCC[R2]","247.335","247.17835828","0.35","17","0","4","1","12","56.79","C12H25NO4","InChI=1S/C12H25NO4/c1-3-6-15-8-10-17-11-9-16-7-4-5-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","FCOSMYXPOFLRFY-UHFFFAOYSA-N" +"88","CCCCCN","[R1]NCCCCC[R2]","87.166","87.104799416","1.08","6","0","1","1","3","26.02","C5H13N","InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3","DPBLXKKOBLCELK-UHFFFAOYSA-N" +"89","CCOC","[R1]CCOC[R2]","60.096","60.057514876","0.45","4","0","1","0","1","9.23","C3H8O","InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3","XOBKSJJDNFUZPF-UHFFFAOYSA-N" +"90","CC(=O)NCCOCCOCC(=O)NCCOCCO","[R1]CC(=O)NCCOCCOCC(=O)NCCOCCO[R2]","292.332","292.163436488","-2.24","20","0","6","3","13","106.12","C12H24N2O6","InChI=1S/C12H24N2O6/c1-11(16)13-2-5-19-8-9-20-10-12(17)14-3-6-18-7-4-15/h15H,2-10H2,1H3,(H,13,16)(H,14,17)","CBFGQJLCZYDUKF-UHFFFAOYSA-N" +"91","CC(=O)NCCOCCO","[R1]CC(=O)NCCOCCO[R2]","147.174","147.089543276","-1.29","10","0","3","2","5","58.56","C6H13NO3","InChI=1S/C6H13NO3/c1-6(9)7-2-4-10-5-3-8/h8H,2-5H2,1H3,(H,7,9)","DJDAFXBIBNKCBR-UHFFFAOYSA-N" +"92","CC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCO","[R1]CC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCO[R2]","437.49","437.2373297","-3.19","30","0","9","4","21","153.68","C18H35N3O9","InChI=1S/C18H35N3O9/c1-16(23)19-2-6-27-10-12-29-15-18(25)21-4-8-28-11-13-30-14-17(24)20-3-7-26-9-5-22/h22H,2-15H2,1H3,(H,19,23)(H,20,24)(H,21,25)","OWOUJOSDJHEXFQ-UHFFFAOYSA-N" +"93","NCCOCCOCCOCCN","[R1]NCCOCCOCCOCCN[R2]","192.259","192.1473925","-2.1","13","0","5","2","10","79.73","C8H20N2O3","InChI=1S/C8H20N2O3/c9-1-3-11-5-7-13-8-6-12-4-2-10/h1-10H2","NIQFAJBKEHPUAM-UHFFFAOYSA-N" +"94","COCCCCOCCCOC1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)OCCCOCCCCOC[R2]","253.342","253.167793596","1.99","18","1","4","1","10","53.71","C14H23NO3","InChI=1S/C14H23NO3/c1-16-9-2-3-10-17-11-4-12-18-14-7-5-13(15)6-8-14/h5-8H,2-4,9-12,15H2,1H3","SINCTDJNRNXKAO-UHFFFAOYSA-N" +"95","CCO","[R1]OCC[R2]","46.069","46.041864812","-0.09","3","0","1","1","0","20.23","C2H6O","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","LFQSCWFLJHTTHZ-UHFFFAOYSA-N" +"96","CCOC","[R1]COCC[R2]","60.096","60.057514876","0.45","4","0","1","0","1","9.23","C3H8O","InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3","XOBKSJJDNFUZPF-UHFFFAOYSA-N" +"97","CCOCCO","[R1]OCCOCC[R2]","90.122","90.06807956","-0.24","6","0","2","1","3","29.46","C4H10O2","InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3","ZNQVEEAIQZEUHB-UHFFFAOYSA-N" +"98","CCOCCOC","[R1]COCCOCC[R2]","104.149","104.083729624","0.3","7","0","2","0","4","18.46","C5H12O2","InChI=1S/C5H12O2/c1-3-7-5-4-6-2/h3-5H2,1-2H3","CAQYAZNFWDDMIT-UHFFFAOYSA-N" +"99","CCOCCOCCO","[R1]OCCOCCOCC[R2]","134.175","134.094294308","-0.39","9","0","3","1","6","38.69","C6H14O3","InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3","XXJWXESWEXIICW-UHFFFAOYSA-N" +"100","CCOCCOCCOCCO","[R1]OCCOCCOCCOCC[R2]","178.228","178.120509056","-0.53","12","0","4","1","9","47.92","C8H18O4","InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3","WFSMVVDJSNMRAR-UHFFFAOYSA-N" +"101","CCOCCOCCOCCOC","[R1]COCCOCCOCCOCC[R2]","192.255","192.13615912","0","13","0","4","0","10","36.92","C9H20O4","InChI=1S/C9H20O4/c1-3-11-6-7-13-9-8-12-5-4-10-2/h3-9H2,1-2H3","JRRDISHSXWGFRF-UHFFFAOYSA-N" +"102","CCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCC[R2]","222.281","222.146723804","-0.68","15","0","5","1","12","57.15","C10H22O5","InChI=1S/C10H22O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11/h11H,2-10H2,1H3","GTAKOUPXIUWZIA-UHFFFAOYSA-N" +"103","CCOCCOCCOCCOCCOC","[R1]COCCOCCOCCOCCOCC[R2]","236.308","236.162373868","-0.15","16","0","5","0","13","46.15","C11H24O5","InChI=1S/C11H24O5/c1-3-13-6-7-15-10-11-16-9-8-14-5-4-12-2/h3-11H2,1-2H3","YZWVMKLQNYGKLJ-UHFFFAOYSA-N" +"104","CCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCC[R2]","266.334","266.172938552","-0.83","18","0","6","1","15","66.38","C12H26O6","InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3","NJRFAMBTWHGSDE-UHFFFAOYSA-N" +"105","CCOCCOCCOCCOCCOCCOC","[R1]COCCOCCOCCOCCOCCOCC[R2]","280.361","280.188588616","-0.29","19","0","6","0","16","55.38","C13H28O6","InChI=1S/C13H28O6/c1-3-15-6-7-17-10-11-19-13-12-18-9-8-16-5-4-14-2/h3-13H2,1-2H3","PJXDGFJDVVVXCY-UHFFFAOYSA-N" +"106","OCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCO[R2]","238.28","238.141638424","-1.73","16","0","6","2","13","77.38","C10H22O6","InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2","JLFNLZLINWHATN-UHFFFAOYSA-N" +"107","OCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCO[R2]","282.333","282.167853172","-1.88","19","0","7","2","16","86.61","C12H26O7","InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2","IIRDTKBZINWQAW-UHFFFAOYSA-N" +"108","CCOCCOCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCOCCOCC[R2]","307.387","307.199487648","-0.83","21","0","6","1","16","75.25","C14H29NO6","InChI=1S/C14H29NO6/c1-3-17-6-7-19-10-11-21-13-12-20-9-8-18-5-4-15-14(2)16/h3-13H2,1-2H3,(H,15,16)","CUAFPSUETCCBKZ-UHFFFAOYSA-N" +"109","CCNC(C)=O","[R1]CC(=O)NCC[R2]","87.122","87.068413908","-0.09","6","0","1","1","1","29.1","C4H9NO","InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)","PMDCZENCAXMSOU-UHFFFAOYSA-N" +"110","CCN1C=C(C)N=N1","[R1]CCN1C=C(N=N1)C[R2]","111.148","111.079647288","0.39","8","1","3","0","1","30.71","C5H9N3","InChI=1S/C5H9N3/c1-3-8-4-5(2)6-7-8/h4H,3H2,1-2H3","MJIOJWXRXDWUBV-UHFFFAOYSA-N" +"111","CCOCCN1C=C(C)N=N1","[R1]CCOCCN1C=C(N=N1)C[R2]","155.201","155.105862036","0.24","11","1","4","0","4","39.94","C7H13N3O","InChI=1S/C7H13N3O/c1-3-11-5-4-10-6-7(2)8-9-10/h6H,3-5H2,1-2H3","ZSUBJILEBOCSPA-UHFFFAOYSA-N" +"112","CCOCCOCCN1C=C(C)N=N1","[R1]CCOCCOCCN1C=C(N=N1)C[R2]","199.254","199.132076784","0.09","14","1","5","0","7","49.17","C9H17N3O2","InChI=1S/C9H17N3O2/c1-3-13-6-7-14-5-4-12-8-9(2)10-11-12/h8H,3-7H2,1-2H3","IUKAVXDFGYPRJN-UHFFFAOYSA-N" +"113","CCOCCOCCOCCN1C=C(C)N=N1","[R1]CCOCCOCCOCCN1C=C(N=N1)C[R2]","243.307","243.158291532","-0.05","17","1","6","0","10","58.4","C11H21N3O3","InChI=1S/C11H21N3O3/c1-3-15-6-7-17-9-8-16-5-4-14-10-11(2)12-13-14/h10H,3-9H2,1-2H3","XYQHQTXKPLBAMW-UHFFFAOYSA-N" +"114","COCCOCCOCCN","[R1]NCCOCCOCCOC[R2]","163.217","163.120843404","-1.16","11","0","4","1","8","53.71","C7H17NO3","InChI=1S/C7H17NO3/c1-9-4-5-11-7-6-10-3-2-8/h2-8H2,1H3","OKUWOEKJQRUMBW-UHFFFAOYSA-N" +"115","CCCCCCCCN","[R1]NCCCCCCCC[R2]","129.247","129.151749608","2.7","9","0","1","1","6","26.02","C8H19N","InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3","IOQPZZOEVPZRBK-UHFFFAOYSA-N" +"116","CCOCCOCCN","[R1]NCCOCCOCC[R2]","133.191","133.11027872","-0.64","9","0","3","1","6","44.48","C6H15NO2","InChI=1S/C6H15NO2/c1-2-8-5-6-9-4-3-7/h2-7H2,1H3","KURRHYKFNUZCSJ-UHFFFAOYSA-N" +"117","CCOCCOCCOC1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)OCCOCCOCC[R2]","225.288","225.136493468","1.28","16","1","4","1","8","53.71","C12H19NO3","InChI=1S/C12H19NO3/c1-2-14-7-8-15-9-10-16-12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3","ZPPAIDISWIOLFL-UHFFFAOYSA-N" +"118","CCOCCOCCOC1=CC=CC(N)=C1","[R1]NC1=CC(=CC=C1)OCCOCCOCC[R2]","225.288","225.136493468","1.28","16","1","4","1","8","53.71","C12H19NO3","InChI=1S/C12H19NO3/c1-2-14-6-7-15-8-9-16-12-5-3-4-11(13)10-12/h3-5,10H,2,6-9,13H2,1H3","JALUOFLXLMYSLF-UHFFFAOYSA-N" +"119","NCC=O","[R1]NCC(=O)[R2]","59.068","59.03711378","-1.18","4","0","2","1","1","43.09","C2H5NO","InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2","LYIIBVSRGJSHAV-UHFFFAOYSA-N" +"120","O=CCCC(=O)NCC=O","[R1]C(=O)CCC(=O)NCC(=O)[R2]","143.142","143.058243148","-1.56","10","0","3","1","5","63.24","C6H9NO3","InChI=1S/C6H9NO3/c8-4-1-2-6(10)7-3-5-9/h4-5H,1-3H2,(H,7,10)","GZVFPGVIQBINMS-UHFFFAOYSA-N" +"121","O=CCCCC(=O)NCC=O","[R1]C(=O)CCCC(=O)NCC(=O)[R2]","157.169","157.073893212","-1.2","11","0","3","1","6","63.24","C7H11NO3","InChI=1S/C7H11NO3/c9-5-2-1-3-7(11)8-4-6-10/h5-6H,1-4H2,(H,8,11)","PIJCAVNFNFGLTJ-UHFFFAOYSA-N" +"122","CCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCC[R2]","219.281","219.147058152","-0.54","15","0","4","1","10","56.79","C10H21NO4","InChI=1S/C10H21NO4/c1-3-13-6-7-15-9-8-14-5-4-11-10(2)12/h3-9H2,1-2H3,(H,11,12)","JOVFTSYTPCENPI-UHFFFAOYSA-N" +"123","CCOCCOCCOCCNC(=O)CO","[R1]CCOCCOCCOCCNC(=O)CO[R2]","235.28","235.141972772","-1.19","16","0","5","2","11","77.02","C10H21NO5","InChI=1S/C10H21NO5/c1-2-14-5-6-16-8-7-15-4-3-11-10(13)9-12/h12H,2-9H2,1H3,(H,11,13)","HQTQBLVLNRHRPZ-UHFFFAOYSA-N" +"124","CCOCCOCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCOCCOCC[R2]","213.237","213.11134134","-0.51","15","1","6","0","8","66.24","C9H15N3O3","InChI=1S/C9H15N3O3/c1-2-14-5-6-15-4-3-12-7-9(8-13)10-11-12/h7-8H,2-6H2,1H3","ZNAOSTXJYFIKBZ-UHFFFAOYSA-N" +"125","CCOCCOCCOCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCOCCOCCOCC[R2]","257.29","257.137556088","-0.66","18","1","7","0","11","75.47","C11H19N3O4","InChI=1S/C11H19N3O4/c1-2-16-5-6-18-8-7-17-4-3-14-9-11(10-15)12-13-14/h9-10H,2-8H2,1H3","YUYIWPLVJSWWGQ-UHFFFAOYSA-N" +"126","CCOCCOCCOCCOCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCOCCOCCOCCOCC[R2]","301.343","301.163770836","-0.81","21","1","8","0","14","84.7","C13H23N3O5","InChI=1S/C13H23N3O5/c1-2-18-5-6-20-9-10-21-8-7-19-4-3-16-11-13(12-17)14-15-16/h11-12H,2-10H2,1H3","YESZEWIOSFYVAA-UHFFFAOYSA-N" +"127","CCCC1=CN(CCOCCOCC)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCC[R2]","227.308","227.163376912","0.88","16","1","5","0","9","49.17","C11H21N3O2","InChI=1S/C11H21N3O2/c1-3-5-11-10-14(13-12-11)6-7-16-9-8-15-4-2/h10H,3-9H2,1-2H3","BQZDDUUCYNHBBL-UHFFFAOYSA-N" +"128","CCOCCOCCOCCN1N=NC=C1C=O","[R1]C(=O)C1=CN=NN1CCOCCOCCOCC[R2]","257.29","257.137556088","-0.66","18","1","7","0","11","75.47","C11H19N3O4","InChI=1S/C11H19N3O4/c1-2-16-5-6-18-8-7-17-4-3-14-11(10-15)9-12-13-14/h9-10H,2-8H2,1H3","ZBCVVBUUELQFGX-UHFFFAOYSA-N" +"129","CCOCCOCCOCCOCCN1N=NC=C1C=O","[R1]C(=O)C1=CN=NN1CCOCCOCCOCCOCC[R2]","301.343","301.163770836","-0.81","21","1","8","0","14","84.7","C13H23N3O5","InChI=1S/C13H23N3O5/c1-2-18-5-6-20-9-10-21-8-7-19-4-3-16-13(12-17)11-14-15-16/h11-12H,2-10H2,1H3","OFARQSZAAFNSEE-UHFFFAOYSA-N" +"130","CC(=O)NCCOCCOCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCOCCOCCNC(=O)C[R2]","312.37","312.179755248","-1.27","22","1","7","1","13","95.34","C14H24N4O4","InChI=1S/C14H24N4O4/c1-13(20)15-5-8-21-10-11-22-9-6-18-12-14(16-17-18)4-2-3-7-19/h7,12H,2-6,8-11H2,1H3,(H,15,20)","NGHQHEBDKFKOGF-UHFFFAOYSA-N" +"131","CC(=O)NCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCNC(=O)C[R2]","286.332","286.164105184","-1.51","20","1","7","1","12","87.5","C12H22N4O4","InChI=1S/C12H22N4O4/c1-12(17)13-3-6-18-8-10-20-11-9-19-7-5-16-4-2-14-15-16/h2,4H,3,5-11H2,1H3,(H,13,17)","HAQDEBRMWUNDNK-UHFFFAOYSA-N" +"132","CC(=O)NCCOCCOCCOCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCOCCOCCOCCNC(=O)C[R2]","314.342","314.159019804","-1.71","22","1","8","1","13","104.57","C13H22N4O5","InChI=1S/C13H22N4O5/c1-12(19)14-2-4-20-6-8-22-9-7-21-5-3-17-10-13(11-18)15-16-17/h10-11H,2-9H2,1H3,(H,14,19)","JIGCWMDYYHPXEW-UHFFFAOYSA-N" +"133","CC(=O)NCCOCCOCCOCCOCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCOCCOCCOCCOCCNC(=O)C[R2]","358.395","358.185234552","-1.86","25","1","9","1","16","113.8","C15H26N4O6","InChI=1S/C15H26N4O6/c1-14(21)16-2-4-22-6-8-24-10-11-25-9-7-23-5-3-19-12-15(13-20)17-18-19/h12-13H,2-11H2,1H3,(H,16,21)","MADSWKVPPGQVEW-UHFFFAOYSA-N" +"134","CCCCCCCCCCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCCCCCCCCCC[R2]","251.374","251.19976242","4.46","18","1","4","0","11","47.78","C14H25N3O","InChI=1S/C14H25N3O/c1-2-3-4-5-6-7-8-9-10-11-17-12-14(13-18)15-16-17/h12-13H,2-11H2,1H3","JGTUSDGGOIALAA-UHFFFAOYSA-N" +"135","CCCCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCCCC[R2]","209.293","209.152812228","1.5","15","1","4","0","8","47.78","C11H19N3O","InChI=1S/C11H19N3O/c1-2-3-5-8-14-10-11(12-13-14)7-4-6-9-15/h9-10H,2-8H2,1H3","WBYOUGPMCNNHAC-UHFFFAOYSA-N" +"136","CCCCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCCCC[R2]","167.212","167.105862036","1.21","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-2-3-4-5-11-6-8(7-12)9-10-11/h6-7H,2-5H2,1H3","SLJXYIVRAZQICO-UHFFFAOYSA-N" +"137","CCCCCCCC=O","[R1]C(=O)CCCCCCC[R2]","128.215","128.120115132","2.72","9","0","1","0","6","17.07","C8H16O","InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3","NUJGJRNETVAIRJ-UHFFFAOYSA-N" +"138","COCCOCCOCCO","[R1]OCCOCCOCCOC[R2]","164.201","164.104858992","-0.9","11","0","4","1","8","47.92","C7H16O4","InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3","JLGLQAWTXXGVEM-UHFFFAOYSA-N" +"139","COCCCOCCCCCO","[R1]OCCCCCOCCCOC[R2]","176.256","176.1412445","0.68","12","0","3","1","9","38.69","C9H20O3","InChI=1S/C9H20O3/c1-11-7-5-9-12-8-4-2-3-6-10/h10H,2-9H2,1H3","XPPFZKCGEIHABQ-UHFFFAOYSA-N" +"140","COCCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCCOC[R2]","180.247","180.115029752","2.46","13","1","2","0","6","18.46","C11H16O2","InChI=1S/C11H16O2/c1-12-9-5-6-10-13-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3","JZDHXBGNBZJRFK-UHFFFAOYSA-N" +"141","CCC(=O)NCCCOCCOCCO","[R1]CCC(=O)NCCCOCCOCCO[R2]","219.281","219.147058152","-0.61","15","0","4","2","10","67.79","C10H21NO4","InChI=1S/C10H21NO4/c1-2-10(13)11-4-3-6-14-8-9-15-7-5-12/h12H,2-9H2,1H3,(H,11,13)","ZSOUNYZAIRTFCF-UHFFFAOYSA-N" +"142","CCCC=O","[R1]C(=O)CCC[R2]","72.107","72.057514876","0.55","5","0","1","0","2","17.07","C4H8O","InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3","ZTQSAGDEMFDKMZ-UHFFFAOYSA-N" +"143","CCCCCC=O","[R1]C(=O)CCCCC[R2]","100.161","100.088815004","1.64","7","0","1","0","4","17.07","C6H12O","InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3","JARKCYVAAOWBJS-UHFFFAOYSA-N" +"144","CCCOC","[R1]CCCOC[R2]","74.123","74.07316494","0.97","5","0","1","0","2","9.23","C4H10O","InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3","VNKYTQGIUYNRMY-UHFFFAOYSA-N" +"145","CCCOCC","[R1]CCCOCC[R2]","88.15","88.088815004","1.34","6","0","1","0","3","9.23","C5H12O","InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3","NVJUHMXYKCUMQA-UHFFFAOYSA-N" +"146","CCCOCCC(=O)NCCO","[R1]CCCOCCC(=O)NCCO[R2]","175.228","175.120843404","-0.46","12","0","3","2","7","58.56","C8H17NO3","InChI=1S/C8H17NO3/c1-2-6-12-7-3-8(11)9-4-5-10/h10H,2-7H2,1H3,(H,9,11)","ZWZRKLRMHPVSCL-UHFFFAOYSA-N" +"147","CCOCCOCCC(=O)NCCO","[R1]CCOCCOCCC(=O)NCCO[R2]","205.254","205.131408088","-1.14","14","0","4","2","9","67.79","C9H19NO4","InChI=1S/C9H19NO4/c1-2-13-7-8-14-6-3-9(12)10-4-5-11/h11H,2-8H2,1H3,(H,10,12)","CGZNNRDCSGZCCN-UHFFFAOYSA-N" +"148","CCOCCOCCOCCOCCC(=O)NCCO","[R1]CCOCCOCCOCCOCCC(=O)NCCO[R2]","293.36","293.183837584","-1.43","20","0","6","2","15","86.25","C13H27NO6","InChI=1S/C13H27NO6/c1-2-17-7-8-19-11-12-20-10-9-18-6-3-13(16)14-4-5-15/h15H,2-12H2,1H3,(H,14,16)","SESQQSBFFNCJEC-UHFFFAOYSA-N" +"149","CCCCCOCCOCC","[R1]CCCCCOCCOCC[R2]","160.257","160.14632988","2.09","11","0","2","0","8","18.46","C9H20O2","InChI=1S/C9H20O2/c1-3-5-6-7-11-9-8-10-4-2/h3-9H2,1-2H3","UOECJVYWINLCEV-UHFFFAOYSA-N" +"150","CCCCCOCCCCOCCCC","[R1]CCCCOCCCCOCCCCC[R2]","216.365","216.208930136","3.69","15","0","2","0","12","18.46","C13H28O2","InChI=1S/C13H28O2/c1-3-5-7-11-15-13-9-8-12-14-10-6-4-2/h3-13H2,1-2H3","BEGITWDDPUIZSL-UHFFFAOYSA-N" +"151","O=CCCCNC(=O)CO","[R1]C(=O)CCCNC(=O)CO[R2]","145.158","145.073893212","-1.32","10","0","3","2","5","66.4","C6H11NO3","InChI=1S/C6H11NO3/c8-4-2-1-3-7-6(10)5-9/h4,9H,1-3,5H2,(H,7,10)","LNMQGYJLRFKBBM-UHFFFAOYSA-N" +"152","CCCCCCOCCOCC=O","[R1]CCCCCCOCCOCC(=O)[R2]","188.267","188.1412445","1.8","13","0","3","0","10","35.53","C10H20O3","InChI=1S/C10H20O3/c1-2-3-4-5-7-12-9-10-13-8-6-11/h6H,2-5,7-10H2,1H3","MDCZWRMRSILCQG-UHFFFAOYSA-N" +"153","CCCCOCCCCOCC=O","[R1]CCCCOCCCCOCC(=O)[R2]","188.267","188.1412445","1.43","13","0","3","0","10","35.53","C10H20O3","InChI=1S/C10H20O3/c1-2-3-7-12-8-4-5-9-13-10-6-11/h6H,2-5,7-10H2,1H3","GAIQORAOHTYFOZ-UHFFFAOYSA-N" +"154","CCCOCCCOCCC=O","[R1]CCCOCCCOCCC(=O)[R2]","174.24","174.125594436","0.62","12","0","3","0","9","35.53","C9H18O3","InChI=1S/C9H18O3/c1-2-6-11-8-4-9-12-7-3-5-10/h5H,2-4,6-9H2,1H3","DDVUDFQFSHPIKB-UHFFFAOYSA-N" +"155","CCCOCCCOCCC(=O)NCCO","[R1]CCCOCCCOCCC(=O)NCCO[R2]","233.308","233.162708216","-0.25","16","0","4","2","11","67.79","C11H23NO4","InChI=1S/C11H23NO4/c1-2-7-15-8-3-9-16-10-4-11(14)12-5-6-13/h13H,2-10H2,1H3,(H,12,14)","NCLTXMWFZMRLQT-UHFFFAOYSA-N" +"156","CCCCCCC=O","[R1]CCCCCCC(=O)[R2]","114.188","114.104465068","2.18","8","0","1","0","5","17.07","C7H14O","InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3","FXHGMKSSBGDXIY-UHFFFAOYSA-N" +"157","CCCCCCCC=O","[R1]CCCCCCCC(=O)[R2]","128.215","128.120115132","2.72","9","0","1","0","6","17.07","C8H16O","InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3","NUJGJRNETVAIRJ-UHFFFAOYSA-N" +"158","CCCCCCCCCC=O","[R1]CCCCCCCCCC(=O)[R2]","156.269","156.15141526","3.8","11","0","1","0","8","17.07","C10H20O","InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3","KSMVZQYAVGTKIV-UHFFFAOYSA-N" +"159","CC1=CN(CCCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCCC(=O)[R2]","181.239","181.1215121","0.53","13","1","4","0","6","47.78","C9H15N3O","InChI=1S/C9H15N3O/c1-9-8-12(11-10-9)6-4-2-3-5-7-13/h7-8H,2-6H2,1H3","GBVUXEUIQYTUOX-UHFFFAOYSA-N" +"160","CC1=CN(CCCCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCCCC(=O)[R2]","195.266","195.137162164","1.07","14","1","4","0","7","47.78","C10H17N3O","InChI=1S/C10H17N3O/c1-10-9-13(12-11-10)7-5-3-2-4-6-8-14/h8-9H,2-7H2,1H3","PEWQKAAXGLGGNO-UHFFFAOYSA-N" +"161","CC1=CN(CCCCCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCCCCC(=O)[R2]","209.293","209.152812228","1.61","15","1","4","0","8","47.78","C11H19N3O","InChI=1S/C11H19N3O/c1-11-10-14(13-12-11)8-6-4-2-3-5-7-9-15/h9-10H,2-8H2,1H3","CMCUANCCXFQPIK-UHFFFAOYSA-N" +"162","CC1=CN(CCCCCCCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCCCCCCC(=O)[R2]","237.347","237.184112356","2.69","17","1","4","0","10","47.78","C13H23N3O","InChI=1S/C13H23N3O/c1-13-12-16(15-14-13)10-8-6-4-2-3-5-7-9-11-17/h11-12H,2-10H2,1H3","WKBRZAASKLMMQP-UHFFFAOYSA-N" +"163","CN(C=O)CCCN(C)C1=CC=C(CCCO)C=C1","[R1]C(=O)N(C)CCCN(C)C1=CC=C(C=C1)CCCO[R2]","264.369","264.183778008","2.39","19","1","3","1","9","43.78","C15H24N2O2","InChI=1S/C15H24N2O2/c1-16(13-19)10-4-11-17(2)15-8-6-14(7-9-15)5-3-12-18/h6-9,13,18H,3-5,10-12H2,1-2H3","UKHJUYQLLMDXPO-UHFFFAOYSA-N" +"164","CCCOCCCCOCCC","[R1]CCCOCCCCOCCC[R2]","174.284","174.161979944","2.43","12","0","2","0","9","18.46","C10H22O2","InChI=1S/C10H22O2/c1-3-7-11-9-5-6-10-12-8-4-2/h3-10H2,1-2H3","JNOSBGUMRLGKJN-UHFFFAOYSA-N" +"165","CCCOCCOCCOCCC","[R1]CCCOCCOCCOCCC[R2]","190.283","190.156894564","1.57","13","0","3","0","10","27.69","C10H22O3","InChI=1S/C10H22O3/c1-3-5-11-7-9-13-10-8-12-6-4-2/h3-10H2,1-2H3","BOGFHOWTVGAYFK-UHFFFAOYSA-N" +"166","OCCOCCOCCO","[R1]OCCOCCOCCO[R2]","150.174","150.089208928","-1.44","10","0","4","2","7","58.92","C6H14O4","InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2","ZIBGPFATKBEMQZ-UHFFFAOYSA-N" +"167","O=CNCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCNC(=O)[R2]","204.226","204.111006992","-0.24","14","0","4","2","11","76.66","C8H16N2O4","InChI=1S/C8H16N2O4/c11-7-9-1-3-13-5-6-14-4-2-10-8-12/h7-8H,1-6H2,(H,9,11)(H,10,12)","XIXYICXGUYBZDP-UHFFFAOYSA-N" +"168","CCCCCO","[R1]CCCCCO[R2]","88.15","88.088815004","1.33","6","0","1","1","3","20.23","C5H12O","InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3","AMQJEAYHLZJPGS-UHFFFAOYSA-N" +"169","O=CCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCC(=O)[R2]","171.196","171.089543276","-1.3","12","0","3","1","7","63.24","C8H13NO3","InChI=1S/C8H13NO3/c10-6-2-1-5-9-8(12)4-3-7-11/h6-7H,1-5H2,(H,9,12)","SKLRXSCPVXBXCO-UHFFFAOYSA-N" +"170","O=CCCCCCNC(=O)CCC(=O)NCCCC=O","[R1]C(=O)CCCCCNC(=O)CCC(=O)NCCCC(=O)[R2]","284.356","284.173607248","-0.98","20","0","4","2","13","92.34","C14H24N2O4","InChI=1S/C14H24N2O4/c17-11-5-2-1-3-9-15-13(19)7-8-14(20)16-10-4-6-12-18/h11-12H,1-10H2,(H,15,19)(H,16,20)","LKWKWZFHIXKOEG-UHFFFAOYSA-N" +"171","O=CCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCC(=O)[R2]","199.25","199.120843404","-0.59","14","0","3","1","9","63.24","C10H17NO3","InChI=1S/C10H17NO3/c12-8-4-2-1-3-7-11-10(14)6-5-9-13/h8-9H,1-7H2,(H,11,14)","HQPRYQBUTVJJOR-UHFFFAOYSA-N" +"172","CC1=CN(CCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCC(=O)[R2]","153.185","153.090211972","-0.19","11","1","4","0","4","47.78","C7H11N3O","InChI=1S/C7H11N3O/c1-7-6-10(9-8-7)4-2-3-5-11/h5-6H,2-4H2,1H3","LIZRSROCAZLHER-UHFFFAOYSA-N" +"173","CCCCCCN","[R1]NCCCCCC[R2]","101.193","101.12044948","1.62","7","0","1","1","4","26.02","C6H15N","InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3","BMVXCPBXGZKUPN-UHFFFAOYSA-N" +"174","CCCCN","[R1]NCCCC[R2]","73.139","73.089149352","0.54","5","0","1","1","2","26.02","C4H11N","InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","HQABUPZFAYXKJW-UHFFFAOYSA-N" +"175","CCOCCN","[R1]NCCOCC[R2]","89.138","89.084063972","-0.5","6","0","2","1","3","35.25","C4H11NO","InChI=1S/C4H11NO/c1-2-6-4-3-5/h2-5H2,1H3","BPGIOCZAQDIBPI-UHFFFAOYSA-N" +"176","CCCOCCCN","[R1]NCCCOCCC[R2]","117.192","117.1153641","0.39","8","0","2","1","5","35.25","C6H15NO","InChI=1S/C6H15NO/c1-2-5-8-6-3-4-7/h2-7H2,1H3","UTOXFQVLOTVLSD-UHFFFAOYSA-N" +"177","CCCCOCCN","[R1]NCCOCCCC[R2]","117.192","117.1153641","0.39","8","0","2","1","5","35.25","C6H15NO","InChI=1S/C6H15NO/c1-2-3-5-8-6-4-7/h2-7H2,1H3","BFBKUYFMLNOLOQ-UHFFFAOYSA-N" +"178","CCCCCCOCCOCCOCCCCCC=O","[R1]CCCCCCOCCOCCOCCCCCC(=O)[R2]","288.428","288.230059504","2.62","20","0","4","0","17","44.76","C16H32O4","InChI=1S/C16H32O4/c1-2-3-4-8-11-18-13-15-20-16-14-19-12-9-6-5-7-10-17/h10H,2-9,11-16H2,1H3","KADLFJHSNYQITD-UHFFFAOYSA-N" +"179","CCCCCCOCCCCCOCCCCCC=O","[R1]CCCCCCOCCCCCOCCCCCC(=O)[R2]","286.456","286.250794948","3.84","20","0","3","0","17","35.53","C17H34O3","InChI=1S/C17H34O3/c1-2-3-4-9-14-19-16-11-7-12-17-20-15-10-6-5-8-13-18/h13H,2-12,14-17H2,1H3","FBKPSQUKFDEYMJ-UHFFFAOYSA-N" +"180","CCCCCCOCCOCCOCCOCCOCCOCC=O","[R1]CCCCCCOCCOCCOCCOCCOCCOCC(=O)[R2]","364.479","364.246103492","1.21","25","0","7","0","22","72.45","C18H36O7","InChI=1S/C18H36O7/c1-2-3-4-5-7-20-9-11-22-13-15-24-17-18-25-16-14-23-12-10-21-8-6-19/h6H,2-5,7-18H2,1H3","YSWVYWOXYLIZEF-UHFFFAOYSA-N" +"181","CCCCCCOCCOC","[R1]CCCCCCOCCOC[R2]","160.257","160.14632988","2.27","11","0","2","0","8","18.46","C9H20O2","InChI=1S/C9H20O2/c1-3-4-5-6-7-11-9-8-10-2/h3-9H2,1-2H3","RVDZRFYFUCWKPB-UHFFFAOYSA-N" +"182","CCCCCCOCCOCCOCCCCC","[R1]CCCCCCOCCOCCOCCCCC[R2]","260.418","260.235144884","3.91","18","0","3","0","15","27.69","C15H32O3","InChI=1S/C15H32O3/c1-3-5-7-9-11-17-13-15-18-14-12-16-10-8-6-4-2/h3-15H2,1-2H3","HQOQXJPHOPMXDY-UHFFFAOYSA-N" +"183","CCCCCCOCCCCCOCCCCC","[R1]CCCCCCOCCCCCOCCCCC[R2]","258.446","258.255880328","5.13","18","0","2","0","15","18.46","C16H34O2","InChI=1S/C16H34O2/c1-3-5-7-10-14-18-16-12-8-11-15-17-13-9-6-4-2/h3-16H2,1-2H3","KDUUQQCQQVVSBB-UHFFFAOYSA-N" +"184","CCCCCCOCCOCCOCCOCCOCCOC","[R1]CCCCCCOCCOCCOCCOCCOCCOC[R2]","336.469","336.251188872","1.67","23","0","6","0","20","55.38","C17H36O6","InChI=1S/C17H36O6/c1-3-4-5-6-7-19-10-11-21-14-15-23-17-16-22-13-12-20-9-8-18-2/h3-17H2,1-2H3","CNLOXGUTRGRTFZ-UHFFFAOYSA-N" +"185","COCCCOCCN","[R1]NCCOCCCOC[R2]","133.191","133.11027872","-0.65","9","0","3","1","6","44.48","C6H15NO2","InChI=1S/C6H15NO2/c1-8-4-2-5-9-6-3-7/h2-7H2,1H3","FELLHWJAUQSSNB-UHFFFAOYSA-N" +"186","NCCCCNC(=O)CO","[R1]NCCCCNC(=O)CO[R2]","146.19","146.105527688","-1.34","10","0","3","3","5","75.35","C6H14N2O2","InChI=1S/C6H14N2O2/c7-3-1-2-4-8-6(10)5-9/h9H,1-5,7H2,(H,8,10)","AKNMVWRGOGXKKH-UHFFFAOYSA-N" +"187","O=CCCC(=O)NCCCCNC(=O)CO","[R1]C(=O)CCC(=O)NCCCCNC(=O)CO[R2]","230.264","230.126657056","-1.72","16","0","4","3","9","95.5","C10H18N2O4","InChI=1S/C10H18N2O4/c13-7-3-4-9(15)11-5-1-2-6-12-10(16)8-14/h7,14H,1-6,8H2,(H,11,15)(H,12,16)","TZEKEZIWKZSWOI-UHFFFAOYSA-N" +"188","O=CCCC(=O)NCCCOCCOCCOCCCNC(=O)CO","[R1]C(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CO[R2]","362.423","362.2053013","-2.16","25","0","7","3","18","123.19","C16H30N2O7","InChI=1S/C16H30N2O7/c19-7-1-4-15(21)17-5-2-8-23-10-12-25-13-11-24-9-3-6-18-16(22)14-20/h7,20H,1-6,8-14H2,(H,17,21)(H,18,22)","FHOBUEQAJHGQQA-UHFFFAOYSA-N" +"189","COCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOC[R2]","207.27","207.147058152","-1.3","14","0","5","1","11","62.94","C9H21NO4","InChI=1S/C9H21NO4/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h2-10H2,1H3","DQTQYVYXIOQYGN-UHFFFAOYSA-N" +"190","COCCOCCOCCNC(C)=O","[R1]COCCOCCOCCNC(=O)C[R2]","205.254","205.131408088","-0.9","14","0","4","1","9","56.79","C9H19NO4","InChI=1S/C9H19NO4/c1-9(11)10-3-4-13-7-8-14-6-5-12-2/h3-8H2,1-2H3,(H,10,11)","IOEHUBKJBRVLHW-UHFFFAOYSA-N" +"191","NCCCCCCCCNC(=O)CO","[R1]NCCCCCCCCNC(=O)CO[R2]","202.298","202.168127944","0.46","14","0","3","3","9","75.35","C10H22N2O2","InChI=1S/C10H22N2O2/c11-7-5-3-1-2-4-6-8-12-10(14)9-13/h13H,1-9,11H2,(H,12,14)","YRHIKLITYIBTQJ-UHFFFAOYSA-N" +"192","NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CO","[R1]NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CO[R2]","514.613","514.310160292","-3.38","35","0","12","3","30","158.42","C22H46N2O11","InChI=1S/C22H46N2O11/c23-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-20-18-34-16-14-32-12-10-30-8-6-28-4-2-24-22(26)21-25/h25H,1-21,23H2,(H,24,26)","GGPNIVAICDTPRA-UHFFFAOYSA-N" +"193","CCN","[R1]NCC[R2]","45.085","45.057849224","-0.35","3","0","1","1","0","26.02","C2H7N","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","QUSNBJAOOMFDIB-UHFFFAOYSA-N" +"194","NCCO","[R1]NCCO[R2]","61.084","61.052763844","-1.4","4","0","2","2","1","46.25","C2H7NO","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","HZAXFHJVJLSVMW-UHFFFAOYSA-N" +"195","NCCCCCCCCO","[R1]NCCCCCCCCO[R2]","145.246","145.146664228","1.11","10","0","2","2","7","46.25","C8H19NO","InChI=1S/C8H19NO/c9-7-5-3-1-2-4-6-8-10/h10H,1-9H2","WDCOJSGXSPGNFK-UHFFFAOYSA-N" +"196","CCCN","[R1]NCCC[R2]","59.112","59.073499288","0.18","4","0","1","1","1","26.02","C3H9N","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","WGYKZJWCGVVSQN-UHFFFAOYSA-N" +"197","C#CC1CN(C2CCNCC2)C1","[R1]C#CC1CN(C1)C2CCN(CC2)[R2]","164.252","164.131348512","0.53","12","2","2","1","1","15.27","C10H16N2","InChI=1S/C10H16N2/c1-2-9-7-12(8-9)10-3-5-11-6-4-10/h1,9-11H,3-8H2","KJXOBLQLPXCXFC-UHFFFAOYSA-N" +"198","C#CC1CCN(C2CNC2)CC1","[R1]C#CC1CCN(CC1)C2CN(C2)[R2]","164.252","164.131348512","0.53","12","2","2","1","1","15.27","C10H16N2","InChI=1S/C10H16N2/c1-2-9-3-5-12(6-4-9)10-7-11-8-10/h1,9-11H,3-8H2","NPMKYYQTCFIXHK-UHFFFAOYSA-N" +"199","C#CC1CCNCC1","[R1]C#CC1CCN(CC1)[R2]","109.172","109.089149352","0.65","8","1","1","1","0","12.03","C7H11N","InChI=1S/C7H11N/c1-2-7-3-5-8-6-4-7/h1,7-8H,3-6H2","FWOORBMXLUBSEV-UHFFFAOYSA-N" +"200","C1CC(C2CNC2)CCN1","[R1]N1CC(C1)C2CCN(CC2)[R2]","140.23","140.131348512","0.14","10","2","2","2","1","24.06","C8H16N2","InChI=1S/C8H16N2/c1-3-9-4-2-7(1)8-5-10-6-8/h7-10H,1-6H2","BXGJTOWQMBDJGT-UHFFFAOYSA-N" +"201","C1CN(C2CCNCC2)C1","[R1]C1CN(C1)C2CCN(CC2)[R2]","140.23","140.131348512","0.52","10","2","2","1","1","15.27","C8H16N2","InChI=1S/C8H16N2/c1-6-10(7-1)8-2-4-9-5-3-8/h8-9H,1-7H2","DDOFLXMWWKLMSZ-UHFFFAOYSA-N" +"202","C1CCNCC1","[R1]C1CCN(CC1)[R2]","85.15","85.089149352","0.64","6","1","1","1","0","12.03","C5H11N","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","NQRYJNQNLNOLGT-UHFFFAOYSA-N" +"203","C1CNCCN1","[R1]N1CCN(CC1)[R2]","86.138","86.08439832","-0.86","6","1","2","2","0","24.06","C4H10N2","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2","GLUUGHFHXGJENI-UHFFFAOYSA-N" +"204","CCCNC(C)=O","[R1]CC(=O)NCCC[R2]","101.149","101.084063972","0.43","7","0","1","1","2","29.1","C5H11NO","InChI=1S/C5H11NO/c1-3-4-6-5(2)7/h3-4H2,1-2H3,(H,6,7)","IHPHPGLJYCDONF-UHFFFAOYSA-N" +"205","CCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCC[R2]","199.254","199.132076784","0.09","14","1","5","0","7","49.17","C9H17N3O2","InChI=1S/C9H17N3O2/c1-3-13-6-7-14-5-4-12-8-9(2)10-11-12/h8H,3-7H2,1-2H3","IUKAVXDFGYPRJN-UHFFFAOYSA-N" +"206","CCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCC[R2]","243.307","243.158291532","-0.05","17","1","6","0","10","58.4","C11H21N3O3","InChI=1S/C11H21N3O3/c1-3-15-6-7-17-9-8-16-5-4-14-10-11(2)12-13-14/h10H,3-9H2,1-2H3","XYQHQTXKPLBAMW-UHFFFAOYSA-N" +"207","CCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","287.36","287.18450628","-0.2","20","1","7","0","13","67.63","C13H25N3O4","InChI=1S/C13H25N3O4/c1-3-17-6-7-19-10-11-20-9-8-18-5-4-16-12-13(2)14-15-16/h12H,3-11H2,1-2H3","YHUVOJYLWJUSCL-UHFFFAOYSA-N" +"208","CCOCCNC(C)=O","[R1]CC(=O)NCCOCC[R2]","131.175","131.094628656","-0.24","9","0","2","1","4","38.33","C6H13NO2","InChI=1S/C6H13NO2/c1-3-9-5-4-7-6(2)8/h3-5H2,1-2H3,(H,7,8)","VNVZKKJQVMBZNN-UHFFFAOYSA-N" +"209","CCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCC[R2]","175.228","175.120843404","-0.39","12","0","3","1","7","47.56","C8H17NO3","InChI=1S/C8H17NO3/c1-3-11-6-7-12-5-4-9-8(2)10/h3-7H2,1-2H3,(H,9,10)","XENYNHWLGLZAAS-UHFFFAOYSA-N" +"210","CCOCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCOCC[R2]","263.334","263.1732729","-0.68","18","0","5","1","13","66.02","C12H25NO5","InChI=1S/C12H25NO5/c1-3-15-6-7-17-10-11-18-9-8-16-5-4-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","ATHNQMOBOHHVGV-UHFFFAOYSA-N" +"211","CCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCC[R2]","155.201","155.105862036","0.24","11","1","4","0","4","39.94","C7H13N3O","InChI=1S/C7H13N3O/c1-3-11-5-4-10-6-7(2)8-9-10/h6H,3-5H2,1-2H3","ZSUBJILEBOCSPA-UHFFFAOYSA-N" +"212","CCCCCNC(C)=O","[R1]CC(=O)NCCCCC[R2]","129.203","129.1153641","1.33","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-4-5-6-8-7(2)9/h3-6H2,1-2H3,(H,8,9)","PTBCMKWBUAWWMQ-UHFFFAOYSA-N" +"213","CCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCC[R2]","153.229","153.12659748","1.82","11","1","3","0","4","30.71","C8H15N3","InChI=1S/C8H15N3/c1-3-4-5-6-11-7-8(2)9-10-11/h7H,3-6H2,1-2H3","NGPORLBABXGWLK-UHFFFAOYSA-N" +"214","CCCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCCC[R2]","167.256","167.142247544","2.36","12","1","3","0","5","30.71","C9H17N3","InChI=1S/C9H17N3/c1-3-4-5-6-7-12-8-9(2)10-11-12/h8H,3-7H2,1-2H3","WQWGJNYVTILRSK-UHFFFAOYSA-N" +"215","CCOCCN1C=C(C=O)N=N1","[R1]C(=O)C1=CN(N=N1)CCOCC[R2]","169.184","169.085126592","-0.36","12","1","5","0","5","57.01","C7H11N3O2","InChI=1S/C7H11N3O2/c1-2-12-4-3-10-5-7(6-11)8-9-10/h5-6H,2-4H2,1H3","BUTDPEQHKNRYSQ-UHFFFAOYSA-N" +"216","CCOCCN1C=C(CC=O)N=N1","[R1]C(=O)CC1=CN(N=N1)CCOCC[R2]","183.211","183.100776656","-0.72","13","1","5","0","6","57.01","C8H13N3O2","InChI=1S/C8H13N3O2/c1-2-13-6-4-11-7-8(3-5-12)9-10-11/h5,7H,2-4,6H2,1H3","MLQKFJRBGXZNPJ-UHFFFAOYSA-N" +"217","CCCN1C=C(CCC=O)N=N1","[R1]C(=O)CCC1=CN(N=N1)CCC[R2]","167.212","167.105862036","0.25","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-2-5-11-7-8(9-10-11)4-3-6-12/h6-7H,2-5H2,1H3","COBLXHJSQAZDEI-UHFFFAOYSA-N" +"218","CCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CC[R2]","167.212","167.105862036","0.08","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-2-11-7-8(9-10-11)5-3-4-6-12/h6-7H,2-5H2,1H3","UEEFSVRERBYXAS-UHFFFAOYSA-N" +"219","C#CCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCC#C[R2]","163.224","163.110947416","1.31","12","1","3","0","4","30.71","C9H13N3","InChI=1S/C9H13N3/c1-3-4-5-6-7-12-8-9(2)10-11-12/h1,8H,4-7H2,2H3","GCTIRBGRXALNIU-UHFFFAOYSA-N" +"220","C#CCCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCCC#C[R2]","177.251","177.12659748","1.85","13","1","3","0","5","30.71","C10H15N3","InChI=1S/C10H15N3/c1-3-4-5-6-7-8-13-9-10(2)11-12-13/h1,9H,4-8H2,2H3","WZKZKIJGBGNPDU-UHFFFAOYSA-N" +"221","CCOCCOCCOCCOCCOCC","[R1]CCOCCOCCOCCOCCOCC[R2]","250.335","250.178023932","0.22","17","0","5","0","14","46.15","C12H26O5","InChI=1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3","HYDWALOBQJFOMS-UHFFFAOYSA-N" +"222","CCOCCOCCOCCOCCOCCOCC","[R1]CCOCCOCCOCCOCCOCCOCC[R2]","294.388","294.20423868","0.07","20","0","6","0","17","55.38","C14H30O6","InChI=1S/C14H30O6/c1-3-15-5-7-17-9-11-19-13-14-20-12-10-18-8-6-16-4-2/h3-14H2,1-2H3","IXFAFGFZFQHRLB-UHFFFAOYSA-N" +"223","CC(=O)NCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCNC(=O)C[R2]","212.253","212.127325752","-0.81","15","1","5","1","6","69.04","C9H16N4O2","InChI=1S/C9H16N4O2/c1-8-7-13(12-11-8)4-6-15-5-3-10-9(2)14/h7H,3-6H2,1-2H3,(H,10,14)","QPHBYCZOFUQLRX-UHFFFAOYSA-N" +"224","CC(=O)NCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCNC(=O)C[R2]","256.306","256.1535405","-0.96","18","1","6","1","9","78.27","C11H20N4O3","InChI=1S/C11H20N4O3/c1-10-9-15(14-13-10)4-6-18-8-7-17-5-3-12-11(2)16/h9H,3-8H2,1-2H3,(H,12,16)","MCKJFZJLSFEXGY-UHFFFAOYSA-N" +"225","CC(=O)NCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCNC(=O)C[R2]","300.359","300.179755248","-1.11","21","1","7","1","12","87.5","C13H24N4O4","InChI=1S/C13H24N4O4/c1-12-11-17(16-15-12)4-6-20-8-10-21-9-7-19-5-3-14-13(2)18/h11H,3-10H2,1-2H3,(H,14,18)","XFNSODNPEBFOCR-UHFFFAOYSA-N" +"226","CCC(=O)NCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCNC(=O)CC[R2]","226.28","226.142975816","-0.34","16","1","5","1","7","69.04","C10H18N4O2","InChI=1S/C10H18N4O2/c1-3-10(15)11-4-6-16-7-5-14-8-9(2)12-13-14/h8H,3-7H2,1-2H3,(H,11,15)","XWAFIJZKAUTKLW-UHFFFAOYSA-N" +"227","CCC(=O)NCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCNC(=O)CC[R2]","270.333","270.169190564","-0.49","19","1","6","1","10","78.27","C12H22N4O3","InChI=1S/C12H22N4O3/c1-3-12(17)13-4-6-18-8-9-19-7-5-16-10-11(2)14-15-16/h10H,3-9H2,1-2H3,(H,13,17)","AITLBNIGQBURHS-UHFFFAOYSA-N" +"228","CCC(=O)NCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCNC(=O)CC[R2]","314.386","314.195405312","-0.63","22","1","7","1","13","87.5","C14H26N4O4","InChI=1S/C14H26N4O4/c1-3-14(19)15-4-6-20-8-10-22-11-9-21-7-5-18-12-13(2)16-17-18/h12H,3-11H2,1-2H3,(H,15,19)","QZSYXQTZEQRRLH-UHFFFAOYSA-N" +"229","CCC(=O)NCCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCNC(=O)CC[R2]","358.439","358.22162006","-0.78","25","1","8","1","16","96.73","C16H30N4O5","InChI=1S/C16H30N4O5/c1-3-16(21)17-4-6-22-8-10-24-12-13-25-11-9-23-7-5-20-14-15(2)18-19-20/h14H,3-13H2,1-2H3,(H,17,21)","CJTNAYUHLNOBKI-UHFFFAOYSA-N" +"230","CC1=CN(CCOCCN)N=N1","[R1]CC1=CN(N=N1)CCOCCN[R2]","170.216","170.116761068","-1.07","12","1","5","1","5","65.96","C7H14N4O","InChI=1S/C7H14N4O/c1-7-6-11(10-9-7)3-5-12-4-2-8/h6H,2-5,8H2,1H3","QHVJBCXMEZEORX-UHFFFAOYSA-N" +"231","CC1=CN(CCOCCOCCN)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCN[R2]","214.269","214.142975816","-1.21","15","1","6","1","8","75.19","C9H18N4O2","InChI=1S/C9H18N4O2/c1-9-8-13(12-11-9)3-5-15-7-6-14-4-2-10/h8H,2-7,10H2,1H3","FOAMGHKADZQZHG-UHFFFAOYSA-N" +"232","CC1=CN(CCOCCOCCOCCN)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCN[R2]","258.322","258.169190564","-1.36","18","1","7","1","11","84.42","C11H22N4O3","InChI=1S/C11H22N4O3/c1-11-10-15(14-13-11)3-5-17-7-9-18-8-6-16-4-2-12/h10H,2-9,12H2,1H3","LXUHWBGKFLKKKF-UHFFFAOYSA-N" +"233","CC1=CN(CCOCCOCCOCCOCCN)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCN[R2]","302.375","302.195405312","-1.51","21","1","8","1","14","93.65","C13H26N4O4","InChI=1S/C13H26N4O4/c1-13-12-17(16-15-13)3-5-19-7-9-21-11-10-20-8-6-18-4-2-14/h12H,2-11,14H2,1H3","SBUPHHQGPCNIGC-UHFFFAOYSA-N" +"234","CCC(=O)NCCOCCOCCOC","[R1]CCC(=O)NCCOCCOCCOC[R2]","219.281","219.147058152","-0.43","15","0","4","1","10","56.79","C10H21NO4","InChI=1S/C10H21NO4/c1-3-10(12)11-4-5-14-8-9-15-7-6-13-2/h3-9H2,1-2H3,(H,11,12)","URKSSMOBHOURQG-UHFFFAOYSA-N" +"235","CCC(=O)NCCOCCOCCOCCOC","[R1]CCC(=O)NCCOCCOCCOCCOC[R2]","263.334","263.1732729","-0.58","18","0","5","1","13","66.02","C12H25NO5","InChI=1S/C12H25NO5/c1-3-12(14)13-4-5-16-8-9-18-11-10-17-7-6-15-2/h3-11H2,1-2H3,(H,13,14)","VHRWXKFRKRROGZ-UHFFFAOYSA-N" +"236","COCCOCCOCCNC(=O)CO","[R1]OCC(=O)NCCOCCOCCOC[R2]","221.253","221.126322708","-1.56","15","0","5","2","10","77.02","C9H19NO5","InChI=1S/C9H19NO5/c1-13-4-5-15-7-6-14-3-2-10-9(12)8-11/h11H,2-8H2,1H3,(H,10,12)","QALSNBOYMNJLAA-UHFFFAOYSA-N" +"237","COCCOCCOCCOCCNC(=O)CO","[R1]OCC(=O)NCCOCCOCCOCCOC[R2]","265.306","265.152537456","-1.7","18","0","6","2","13","86.25","C11H23NO6","InChI=1S/C11H23NO6/c1-15-4-5-17-8-9-18-7-6-16-3-2-12-11(14)10-13/h13H,2-10H2,1H3,(H,12,14)","QIHZDIJVVMWURU-UHFFFAOYSA-N" +"238","COCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOC[R2]","191.227","191.115758024","-0.3","13","0","4","1","10","56.79","C8H17NO4","InChI=1S/C8H17NO4/c1-11-4-5-13-7-6-12-3-2-9-8-10/h8H,2-7H2,1H3,(H,9,10)","WBXRGXRTHMHNQH-UHFFFAOYSA-N" +"239","COCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOC[R2]","235.28","235.141972772","-0.45","16","0","5","1","13","66.02","C10H21NO5","InChI=1S/C10H21NO5/c1-13-4-5-15-8-9-16-7-6-14-3-2-11-10-12/h10H,2-9H2,1H3,(H,11,12)","RVVXLQFQZBAHEU-UHFFFAOYSA-N" +"240","CNCCOCCOCCOC","[R1]CNCCOCCOCCOC[R2]","177.244","177.136493468","-0.65","12","0","4","1","9","39.72","C8H19NO3","InChI=1S/C8H19NO3/c1-9-3-4-11-7-8-12-6-5-10-2/h9H,3-8H2,1-2H3","XOTTZADIXWMSNG-UHFFFAOYSA-N" +"241","CNCCOCCOCCOCCOC","[R1]CNCCOCCOCCOCCOC[R2]","221.297","221.162708216","-0.79","15","0","5","1","12","48.95","C10H23NO4","InChI=1S/C10H23NO4/c1-11-3-4-13-7-8-15-10-9-14-6-5-12-2/h11H,3-10H2,1-2H3","OCYLGYGLYZJUGM-UHFFFAOYSA-N" +"242","COCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOC[R2]","205.254","205.131408088","-0.9","14","0","4","1","9","56.79","C9H19NO4","InChI=1S/C9H19NO4/c1-9(11)10-3-4-13-7-8-14-6-5-12-2/h3-8H2,1-2H3,(H,10,11)","IOEHUBKJBRVLHW-UHFFFAOYSA-N" +"243","COCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCOC[R2]","249.307","249.157622836","-1.05","17","0","5","1","12","66.02","C11H23NO5","InChI=1S/C11H23NO5/c1-11(13)12-3-4-15-7-8-17-10-9-16-6-5-14-2/h3-10H2,1-2H3,(H,12,13)","YKUZVFLJHLWLIY-UHFFFAOYSA-N" +"244","O=CCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCC(=O)[R2]","219.237","219.110672644","-0.77","15","0","5","1","12","73.86","C9H17NO5","InChI=1S/C9H17NO5/c11-2-4-14-6-8-15-7-5-13-3-1-10-9-12/h2,9H,1,3-8H2,(H,10,12)","BCTUXHHLONLIIU-UHFFFAOYSA-N" +"245","O=CCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCC(=O)[R2]","263.29","263.136887392","-0.92","18","0","6","1","15","83.09","C11H21NO6","InChI=1S/C11H21NO6/c13-2-4-16-6-8-18-10-9-17-7-5-15-3-1-12-11-14/h2,11H,1,3-10H2,(H,12,14)","WRZPPQPGUIFVIT-UHFFFAOYSA-N" +"246","CNCCOCCOCCOCC=O","[R1]CNCCOCCOCCOCC(=O)[R2]","205.254","205.131408088","-1.12","14","0","5","1","11","56.79","C9H19NO4","InChI=1S/C9H19NO4/c1-10-2-4-12-6-8-14-9-7-13-5-3-11/h3,10H,2,4-9H2,1H3","PXLLLGLWNQABNB-UHFFFAOYSA-N" +"247","CNCCOCCOCCOCCOCC=O","[R1]CNCCOCCOCCOCCOCC(=O)[R2]","249.307","249.157622836","-1.26","17","0","6","1","14","66.02","C11H23NO5","InChI=1S/C11H23NO5/c1-12-2-4-14-6-8-16-10-11-17-9-7-15-5-3-13/h3,12H,2,4-11H2,1H3","JBSBLUUBPFMTTH-UHFFFAOYSA-N" +"248","CC(=O)NCCOCCOCCOCC=O","[R1]CC(=O)NCCOCCOCCOCC(=O)[R2]","233.264","233.126322708","-1.37","16","0","5","1","11","73.86","C10H19NO5","InChI=1S/C10H19NO5/c1-10(13)11-2-4-14-6-8-16-9-7-15-5-3-12/h3H,2,4-9H2,1H3,(H,11,13)","HQUQFJSZJHNHQH-UHFFFAOYSA-N" +"249","CC(=O)NCCOCCOCCOCCOCC=O","[R1]CC(=O)NCCOCCOCCOCCOCC(=O)[R2]","277.317","277.152537456","-1.52","19","0","6","1","14","83.09","C12H23NO6","InChI=1S/C12H23NO6/c1-12(15)13-2-4-16-6-8-18-10-11-19-9-7-17-5-3-14/h3H,2,4-11H2,1H3,(H,13,15)","ZZKRGZDUJWNBDH-UHFFFAOYSA-N" +"250","CCC(=O)NCCOCCOCCOCC=O","[R1]CCC(=O)NCCOCCOCCOCC(=O)[R2]","247.291","247.141972772","-0.9","17","0","5","1","12","73.86","C11H21NO5","InChI=1S/C11H21NO5/c1-2-11(14)12-3-5-15-7-9-17-10-8-16-6-4-13/h4H,2-3,5-10H2,1H3,(H,12,14)","UFYKRLZOLKHWOC-UHFFFAOYSA-N" +"251","CCC(=O)NCCOCCOCCOCCOCC=O","[R1]CCC(=O)NCCOCCOCCOCCOCC(=O)[R2]","291.344","291.16818752","-1.05","20","0","6","1","15","83.09","C13H25NO6","InChI=1S/C13H25NO6/c1-2-13(16)14-3-5-17-7-9-19-11-12-20-10-8-18-6-4-15/h4H,2-3,5-12H2,1H3,(H,14,16)","YQFLFBLMNIYTOX-UHFFFAOYSA-N" +"252","O=CCOCCOCCOCCNC(=O)CO","[R1]OCC(=O)NCCOCCOCCOCC(=O)[R2]","249.263","249.121237328","-2.02","17","0","6","2","12","94.09","C10H19NO6","InChI=1S/C10H19NO6/c12-2-4-16-6-8-17-7-5-15-3-1-11-10(14)9-13/h2,13H,1,3-9H2,(H,11,14)","RWBADFLVOPAZFF-UHFFFAOYSA-N" +"253","O=CCOCCOCCOCCOCCNC(=O)CO","[R1]OCC(=O)NCCOCCOCCOCCOCC(=O)[R2]","293.316","293.147452076","-2.17","20","0","7","2","15","103.32","C12H23NO7","InChI=1S/C12H23NO7/c14-2-4-18-6-8-20-10-9-19-7-5-17-3-1-13-12(16)11-15/h2,15H,1,3-11H2,(H,13,16)","LYRYAVFGHCODDF-UHFFFAOYSA-N" +"254","O=CNCCOCCOCCOCCO","[R1]C(=O)NCCOCCOCCOCCO[R2]","221.253","221.126322708","-0.98","15","0","5","2","12","77.02","C9H19NO5","InChI=1S/C9H19NO5/c11-2-4-14-6-8-15-7-5-13-3-1-10-9-12/h9,11H,1-8H2,(H,10,12)","APICKUFCNMZSLX-UHFFFAOYSA-N" +"255","O=CNCCOCCOCCOCCOCCOCCO","[R1]C(=O)NCCOCCOCCOCCOCCOCCO[R2]","309.359","309.178752204","-1.28","21","0","7","2","18","95.48","C13H27NO7","InChI=1S/C13H27NO7/c15-2-4-18-6-8-20-10-12-21-11-9-19-7-5-17-3-1-14-13-16/h13,15H,1-12H2,(H,14,16)","NJLZVMKIWZVWFY-UHFFFAOYSA-N" +"256","CNCCOCCOCCOCCOCCOCCO","[R1]CNCCOCCOCCOCCOCCOCCO[R2]","295.376","295.199487648","-1.63","20","0","7","2","17","78.41","C13H29NO6","InChI=1S/C13H29NO6/c1-14-2-4-16-6-8-18-10-12-20-13-11-19-9-7-17-5-3-15/h14-15H,2-13H2,1H3","RDQINYCFOSDCHI-UHFFFAOYSA-N" +"257","CNCCOCCOCCOCCO","[R1]CNCCOCCOCCOCCO[R2]","207.27","207.147058152","-1.33","14","0","5","2","11","59.95","C9H21NO4","InChI=1S/C9H21NO4/c1-10-2-4-12-6-8-14-9-7-13-5-3-11/h10-11H,2-9H2,1H3","JBLOFIJEJSEJCB-UHFFFAOYSA-N" +"258","CC(=O)NCCOCCOCCOCCO","[R1]CC(=O)NCCOCCOCCOCCO[R2]","235.28","235.141972772","-1.59","16","0","5","2","11","77.02","C10H21NO5","InChI=1S/C10H21NO5/c1-10(13)11-2-4-14-6-8-16-9-7-15-5-3-12/h12H,2-9H2,1H3,(H,11,13)","SLDVGISICCQBOZ-UHFFFAOYSA-N" +"259","CC(=O)NCCOCCOCCOCCOCCOCCO","[R1]CC(=O)NCCOCCOCCOCCOCCOCCO[R2]","323.386","323.194402268","-1.88","22","0","7","2","17","95.48","C14H29NO7","InChI=1S/C14H29NO7/c1-14(17)15-2-4-18-6-8-20-10-12-22-13-11-21-9-7-19-5-3-16/h16H,2-13H2,1H3,(H,15,17)","UTWLXLUBBXONPL-UHFFFAOYSA-N" +"260","CCC(=O)NCCOCCOCCOCCO","[R1]CCC(=O)NCCOCCOCCOCCO[R2]","249.307","249.157622836","-1.12","17","0","5","2","12","77.02","C11H23NO5","InChI=1S/C11H23NO5/c1-2-11(14)12-3-5-15-7-9-17-10-8-16-6-4-13/h13H,2-10H2,1H3,(H,12,14)","YWVQPILJDJGJBG-UHFFFAOYSA-N" +"261","CCC(=O)NCCOCCOCCOCCOCCOCCO","[R1]CCC(=O)NCCOCCOCCOCCOCCOCCO[R2]","337.413","337.210052332","-1.41","23","0","7","2","18","95.48","C15H31NO7","InChI=1S/C15H31NO7/c1-2-15(18)16-3-5-19-7-9-21-11-13-23-14-12-22-10-8-20-6-4-17/h17H,2-14H2,1H3,(H,16,18)","KUSFIFBDJWJPFO-UHFFFAOYSA-N" +"262","O=C(CO)NCCOCCOCCOCCOCCOCCO","[R1]OCC(=O)NCCOCCOCCOCCOCCOCCO[R2]","339.385","339.189316888","-2.53","23","0","8","3","18","115.71","C14H29NO8","InChI=1S/C14H29NO8/c16-2-4-20-6-8-22-10-12-23-11-9-21-7-5-19-3-1-15-14(18)13-17/h16-17H,1-13H2,(H,15,18)","XYMRJXHYEQNOFC-UHFFFAOYSA-N" +"263","CCCCCOCCOCCOCCCCCC=O","[R1]C(=O)CCCCCOCCOCCOCCCCC[R2]","274.401","274.21440944","2.08","19","0","4","0","16","44.76","C15H30O4","InChI=1S/C15H30O4/c1-2-3-7-10-17-12-14-19-15-13-18-11-8-5-4-6-9-16/h9H,2-8,10-15H2,1H3","ZWMDTRIMMQOZQV-UHFFFAOYSA-N" +"264","CCOCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCOCC[R2]","278.345","278.172938552","-0.71","19","0","6","0","16","63.22","C13H26O6","InChI=1S/C13H26O6/c1-2-15-6-7-17-10-11-19-13-12-18-9-8-16-5-3-4-14/h4H,2-3,5-13H2,1H3","XYLCAEDVEIYMPO-UHFFFAOYSA-N" +"265","CCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCC[R2]","234.292","234.146723804","-0.56","16","0","5","0","13","53.99","C11H22O5","InChI=1S/C11H22O5/c1-2-13-6-7-15-10-11-16-9-8-14-5-3-4-12/h4H,2-3,5-11H2,1H3","QNYDWCLUZIEJKP-UHFFFAOYSA-N" +"266","CCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCC[R2]","190.239","190.120509056","-0.42","13","0","4","0","10","44.76","C9H18O4","InChI=1S/C9H18O4/c1-2-11-6-7-13-9-8-12-5-3-4-10/h4H,2-3,5-9H2,1H3","AJMGGIZNAPWJIH-UHFFFAOYSA-N" +"267","CCOCCOCCC=O","[R1]C(=O)CCOCCOCC[R2]","146.186","146.094294308","-0.27","10","0","3","0","7","35.53","C7H14O3","InChI=1S/C7H14O3/c1-2-9-6-7-10-5-3-4-8/h4H,2-3,5-7H2,1H3","HMJYMPSQSRSWMR-UHFFFAOYSA-N" +"268","COCCOCC=O","[R1]C(=O)COCCOC[R2]","118.132","118.06299418","-0.54","8","0","3","0","5","35.53","C5H10O3","InChI=1S/C5H10O3/c1-7-4-5-8-3-2-6/h2H,3-5H2,1H3","KEAGYJMKALOSDP-UHFFFAOYSA-N" +"269","CCCCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCCCC[R2]","226.404","226.22966558","6.51","16","0","1","0","13","17.07","C15H30O","InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3","XGQJZNCFDLXSIJ-UHFFFAOYSA-N" +"270","CCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCC[R2]","198.35","198.198365452","5.43","14","0","1","0","11","17.07","C13H26O","InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3","BGEHHAVMRVXCGR-UHFFFAOYSA-N" +"271","CCCCCCCCC=O","[R1]C(=O)CCCCCCCC[R2]","142.242","142.135765196","3.26","10","0","1","0","7","17.07","C9H18O","InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3","GYHFUZHODSMOHU-UHFFFAOYSA-N" +"272","CCCCCCC=O","[R1]C(=O)CCCCCC[R2]","114.188","114.104465068","2.18","8","0","1","0","5","17.07","C7H14O","InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3","FXHGMKSSBGDXIY-UHFFFAOYSA-N" +"273","CCC=O","[R1]C(=O)CC[R2]","58.08","58.041864812","0.2","4","0","1","0","1","17.07","C3H6O","InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3","NBBJYMSMWIIQGU-UHFFFAOYSA-N" +"274","CCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCC[R2]","181.239","181.1215121","0.6","13","1","4","0","6","47.78","C9H15N3O","InChI=1S/C9H15N3O/c1-2-6-12-8-9(10-11-12)5-3-4-7-13/h7-8H,2-6H2,1H3","IXEAGSXAQJLWLN-UHFFFAOYSA-N" +"275","CCCC(=O)NCC=O","[R1]C(=O)CNC(=O)CCC[R2]","129.159","129.078978592","-0.1","9","0","2","1","4","46.17","C6H11NO2","InChI=1S/C6H11NO2/c1-2-3-6(9)7-4-5-8/h5H,2-4H2,1H3,(H,7,9)","ODOUTTTVJWVZSZ-UHFFFAOYSA-N" +"276","CCCCCCCCC(=O)NCCCCC=O","[R1]C(=O)CCCCNC(=O)CCCCCCCC[R2]","241.375","241.204179104","3.22","17","0","2","1","12","46.17","C14H27NO2","InChI=1S/C14H27NO2/c1-2-3-4-5-6-8-11-14(17)15-12-9-7-10-13-16/h13H,2-12H2,1H3,(H,15,17)","MYFQXLLLRBVRSP-UHFFFAOYSA-N" +"277","CCCCCCCCC(=O)NCCCCC","[R1]CCCCCNC(=O)CCCCCCCC[R2]","227.392","227.224914548","4.87","16","0","1","1","11","29.1","C14H29NO","InChI=1S/C14H29NO/c1-3-5-7-8-9-10-12-14(16)15-13-11-6-4-2/h3-13H2,1-2H3,(H,15,16)","JGFASXASDJWOCB-UHFFFAOYSA-N" +"278","C#CCCCC","[R1]CCCCC#C[R2]","82.146","82.07825032","2.42","6","0","0","0","2","0","C6H10","InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3","CGHIBGNXEGJPQZ-UHFFFAOYSA-N" +"279","C#CCCCCC","[R1]CCCCCC#C[R2]","96.173","96.093900384","2.96","7","0","0","0","3","0","C7H12","InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3","YVXHZKKCZYLQOP-UHFFFAOYSA-N" +"280","C#CCCCCCCCC","[R1]CCCCCCCCC#C[R2]","138.254","138.140850576","4.59","10","0","0","0","6","0","C10H18","InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h1H,4-10H2,2H3","ILLHQJIJCRNRCJ-UHFFFAOYSA-N" +"281","C#CCCCCO","[R1]OCCCCC#C[R2]","98.145","98.07316494","0.83","7","0","1","1","3","20.23","C6H10O","InChI=1S/C6H10O/c1-2-3-4-5-6-7/h1,7H,3-6H2","GOQJMMHTSOQIEI-UHFFFAOYSA-N" +"282","C#CCCCCN","[R1]NCCCCC#C[R2]","97.161","97.089149352","0.58","7","0","1","1","3","26.02","C6H11N","InChI=1S/C6H11N/c1-2-3-4-5-6-7/h1H,3-7H2","ONUHRYKLJYSRMY-UHFFFAOYSA-N" +"283","C#CCCCN1C=CC=N1","[R1]C1=CN(N=C1)CCCC#C[R2]","134.182","134.08439832","1.1","10","1","2","0","3","17.82","C8H10N2","InChI=1S/C8H10N2/c1-2-3-4-7-10-8-5-6-9-10/h1,5-6,8H,3-4,7H2","OJFUNMFSXWAZPG-UHFFFAOYSA-N" +"284","C#CC1=CN(CCC)N=C1","[R1]CCCN1C=C(C=N1)C#C[R2]","134.182","134.08439832","1.31","10","1","2","0","2","17.82","C8H10N2","InChI=1S/C8H10N2/c1-3-5-10-7-8(4-2)6-9-10/h2,6-7H,3,5H2,1H3","IIIOFGJLACNCFE-UHFFFAOYSA-N" +"285","C#CCCC1CCNCC1","[R1]N1CCC(CC1)CCC#C[R2]","137.226","137.12044948","1.66","10","1","1","1","2","12.03","C9H15N","InChI=1S/C9H15N/c1-2-3-4-9-5-7-10-8-6-9/h1,9-10H,3-8H2","CGXLFBWBODOMPY-UHFFFAOYSA-N" +"286","C#CC1CCN(CC)CC1","[R1]CCN1CCC(CC1)C#C[R2]","137.226","137.12044948","1.49","10","1","1","0","1","3.24","C9H15N","InChI=1S/C9H15N/c1-3-9-5-7-10(4-2)8-6-9/h1,9H,4-8H2,2H3","BINSJKUZTYWDEH-UHFFFAOYSA-N" +"287","C#CC1CCN(C(C)=O)CC1","[R1]CC(=O)N1CCC(CC1)C#C[R2]","151.209","151.099714036","0.58","11","1","1","0","0","20.31","C9H13NO","InChI=1S/C9H13NO/c1-3-9-4-6-10(7-5-9)8(2)11/h1,9H,4-7H2,2H3","PBMXIHNKFXZVGP-UHFFFAOYSA-N" +"288","CCCCCCNC(=O)CCCCCN","[R1]NCCCCCC(=O)NCCCCCC[R2]","214.353","214.204513452","1.94","15","0","2","2","10","55.12","C12H26N2O","InChI=1S/C12H26N2O/c1-2-3-4-8-11-14-12(15)9-6-5-7-10-13/h2-11,13H2,1H3,(H,14,15)","MLWOJDWSEFRSSW-UHFFFAOYSA-N" +"289","CCCCCCCCCC=O","[R1]C(=O)CCCCCCCCC[R2]","156.269","156.15141526","3.8","11","0","1","0","8","17.07","C10H20O","InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3","KSMVZQYAVGTKIV-UHFFFAOYSA-N" +"290","CCOCCOCCNC(C)=O","[R1]CCOCCOCCNC(=O)C[R2]","175.228","175.120843404","-0.39","12","0","3","1","7","47.56","C8H17NO3","InChI=1S/C8H17NO3/c1-3-11-6-7-12-5-4-9-8(2)10/h3-7H2,1-2H3,(H,9,10)","XENYNHWLGLZAAS-UHFFFAOYSA-N" +"291","C#CCCC=O","[R1]C(=O)CCC#C[R2]","82.102","82.041864812","0.24","6","0","1","0","2","17.07","C5H6O","InChI=1S/C5H6O/c1-2-3-4-5-6/h1,5H,3-4H2","VWYVHZFRBJJWSM-UHFFFAOYSA-N" +"292","C#CCCCC=O","[R1]C(=O)CCCC#C[R2]","96.129","96.057514876","0.59","7","0","1","0","3","17.07","C6H8O","InChI=1S/C6H8O/c1-2-3-4-5-6-7/h1,6H,3-5H2","JIBLCOIURXDOGU-UHFFFAOYSA-N" +"293","C#CCCCCC=O","[R1]C(=O)CCCCC#C[R2]","110.156","110.07316494","1.13","8","0","1","0","4","17.07","C7H10O","InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h1,7H,3-6H2","UIRZQOFYQKICOZ-UHFFFAOYSA-N" +"294","C#CCCC(=O)NCC=O","[R1]C(=O)CNC(=O)CCC#C[R2]","139.154","139.063328528","-0.42","10","0","2","1","4","46.17","C7H9NO2","InChI=1S/C7H9NO2/c1-2-3-4-7(10)8-5-6-9/h1,6H,3-5H2,(H,8,10)","WEMNOUZFMRIBSN-UHFFFAOYSA-N" +"295","C#CCCCC(=O)NCC=O","[R1]C(=O)CNC(=O)CCCC#C[R2]","153.181","153.078978592","-0.06","11","0","2","1","5","46.17","C8H11NO2","InChI=1S/C8H11NO2/c1-2-3-4-5-8(11)9-6-7-10/h1,7H,3-6H2,(H,9,11)","GMAQFMCBFYVZOJ-UHFFFAOYSA-N" +"296","C#CCCCCC(=O)NCC=O","[R1]C(=O)CNC(=O)CCCCC#C[R2]","167.208","167.094628656","0.48","12","0","2","1","6","46.17","C9H13NO2","InChI=1S/C9H13NO2/c1-2-3-4-5-6-9(12)10-7-8-11/h1,8H,3-7H2,(H,10,12)","YCFWTMPORMEAAJ-UHFFFAOYSA-N" +"297","C#CC","[R1]CC#C[R2]","40.065","40.031300128","0.91","3","0","0","0","0","0","C3H4","InChI=1S/C3H4/c1-3-2/h1H,2H3","MWWATHDPGQKSAR-UHFFFAOYSA-N" +"298","CC=O","[R1]C(=O)C[R2]","44.053","44.026214748","-0.27","3","0","1","0","0","17.07","C2H4O","InChI=1S/C2H4O/c1-2-3/h2H,1H3","IKHGUXGNUITLKF-UHFFFAOYSA-N" +"299","CCCCC=O","[R1]CCCCC(=O)[R2]","86.134","86.07316494","1.09","6","0","1","0","3","17.07","C5H10O","InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3","HGBOYTHUEUWSSQ-UHFFFAOYSA-N" +"300","CC(=O)NCCC=O","[R1]CC(=O)NCCC(=O)[R2]","115.132","115.063328528","-1.03","8","0","2","1","3","46.17","C5H9NO2","InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)","ARJPPNFIEQKVBB-UHFFFAOYSA-N" +"301","O=CCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCC(=O)[R2]","198.306","198.161979944","3.06","14","0","2","0","11","34.14","C12H22O2","InChI=1S/C12H22O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h11-12H,1-10H2","SZCGBFUWBCDIEA-UHFFFAOYSA-N" +"302","NCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCN[R2]","199.338","199.19361442","3.04","14","0","2","1","11","43.09","C12H25NO","InChI=1S/C12H25NO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h12H,1-11,13H2","GDWQVDJDAUJLON-UHFFFAOYSA-N" +"303","CCCCCCCCCCCCN","[R1]CCCCCCCCCCCCN[R2]","185.355","185.214349864","4.87","13","0","1","1","10","26.02","C12H27N","InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3","JRBPAEWTRLWTQC-UHFFFAOYSA-N" +"304","CCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCC[R2]","170.296","170.167065324","4.34","12","0","1","0","9","17.07","C11H22O","InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3","KMPQYAYAQWNLME-UHFFFAOYSA-N" +"305","NCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCN[R2]","171.284","171.162314292","1.96","12","0","2","1","9","43.09","C10H21NO","InChI=1S/C10H21NO/c11-9-7-5-3-1-2-4-6-8-10-12/h10H,1-9,11H2","XMIVZZVWXHLGDM-UHFFFAOYSA-N" +"306","NCCCCCCCC=O","[R1]C(=O)CCCCCCCN[R2]","143.23","143.131014164","0.87","10","0","2","1","7","43.09","C8H17NO","InChI=1S/C8H17NO/c9-7-5-3-1-2-4-6-8-10/h8H,1-7,9H2","GKOPBHPTLGFKOR-UHFFFAOYSA-N" +"307","NCCCCCC=O","[R1]C(=O)CCCCCN[R2]","115.176","115.099714036","-0.21","8","0","2","1","5","43.09","C6H13NO","InChI=1S/C6H13NO/c7-5-3-1-2-4-6-8/h6H,1-5,7H2","CCYXEHOXJOKCCJ-UHFFFAOYSA-N" +"308","CCOCCC=O","[R1]C(=O)CCOCC[R2]","102.133","102.06807956","-0.12","7","0","2","0","4","26.3","C5H10O2","InChI=1S/C5H10O2/c1-2-7-5-3-4-6/h4H,2-3,5H2,1H3","RKSGQXSDRYHVTM-UHFFFAOYSA-N" +"309","CCOCCNC(=O)CC","[R1]CCC(=O)NCCOCC[R2]","145.202","145.11027872","0.23","10","0","2","1","5","38.33","C7H15NO2","InChI=1S/C7H15NO2/c1-3-7(9)8-5-6-10-4-2/h3-6H2,1-2H3,(H,8,9)","IMOYXTIJNKLJOW-UHFFFAOYSA-N" +"310","CCOCCOCCOCCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCCOCCOCCOCC[R2]","321.414","321.215137712","-0.36","22","0","6","1","17","75.25","C15H31NO6","InChI=1S/C15H31NO6/c1-3-15(17)16-5-6-19-9-10-21-13-14-22-12-11-20-8-7-18-4-2/h3-14H2,1-2H3,(H,16,17)","PMPWGAMCIWMUBB-UHFFFAOYSA-N" +"311","CCCCCCNC(=O)CC","[R1]CCC(=O)NCCCCCC[R2]","157.257","157.146664228","2.35","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-6-7-8-10-9(11)4-2/h3-8H2,1-2H3,(H,10,11)","WVNFFHLXDXOSGO-UHFFFAOYSA-N" +"312","CCC(=O)NCCCCCCCCO","[R1]CCC(=O)NCCCCCCCCO[R2]","201.31","201.172878976","1.84","14","0","2","2","9","49.33","C11H23NO2","InChI=1S/C11H23NO2/c1-2-11(14)12-9-7-5-3-4-6-8-10-13/h13H,2-10H2,1H3,(H,12,14)","JQRQVXPEZIPWQF-UHFFFAOYSA-N" +"313","O=CCCCCCNC(=O)CO","[R1]C(=O)CCCCCNC(=O)CO[R2]","173.212","173.10519334","-0.61","12","0","3","2","7","66.4","C8H15NO3","InChI=1S/C8H15NO3/c10-6-4-2-1-3-5-9-8(12)7-11/h6,11H,1-5,7H2,(H,9,12)","KGQYSVDXYQVIEV-UHFFFAOYSA-N" +"314","CCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCC[R2]","129.159","129.078978592","-0.73","9","0","2","1","4","46.17","C6H11NO2","InChI=1S/C6H11NO2/c1-2-7-6(9)4-3-5-8/h5H,2-4H2,1H3,(H,7,9)","OTIBNEGBGVSWFM-UHFFFAOYSA-N" +"315","CCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCC[R2]","157.213","157.11027872","0.16","11","0","2","1","6","46.17","C8H15NO2","InChI=1S/C8H15NO2/c1-2-3-6-9-8(11)5-4-7-10/h7H,2-6H2,1H3,(H,9,11)","ARICYFIDJVFXKT-UHFFFAOYSA-N" +"316","CCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCC[R2]","185.267","185.141578848","1.24","13","0","2","1","8","46.17","C10H19NO2","InChI=1S/C10H19NO2/c1-2-3-4-5-8-11-10(13)7-6-9-12/h9H,2-8H2,1H3,(H,11,13)","VCAFBVUKPAUEEG-UHFFFAOYSA-N" +"317","O=CCCC(=O)NCCNC(=O)CO","[R1]C(=O)CCC(=O)NCCNC(=O)CO[R2]","202.21","202.095356928","-2.43","14","0","4","3","7","95.5","C8H14N2O4","InChI=1S/C8H14N2O4/c11-5-1-2-7(13)9-3-4-10-8(14)6-12/h5,12H,1-4,6H2,(H,9,13)(H,10,14)","OQAZTSBOTAAJRR-UHFFFAOYSA-N" +"318","O=CCCC(=O)NCCCCCCNC(=O)CO","[R1]C(=O)CCC(=O)NCCCCCCNC(=O)CO[R2]","258.318","258.157957184","-1","18","0","4","3","11","95.5","C12H22N2O4","InChI=1S/C12H22N2O4/c15-9-5-6-11(17)13-7-3-1-2-4-8-14-12(18)10-16/h9,16H,1-8,10H2,(H,13,17)(H,14,18)","QJIAPTKTDZEFAD-UHFFFAOYSA-N" +"319","O=CCOCCOCCNC(=O)CO","[R1]C(=O)COCCOCCNC(=O)CO[R2]","205.21","205.09502258","-1.88","14","0","5","2","9","84.86","C8H15NO5","InChI=1S/C8H15NO5/c10-2-4-14-6-5-13-3-1-9-8(12)7-11/h2,11H,1,3-7H2,(H,9,12)","VNCLZPDQVSNYFJ-UHFFFAOYSA-N" +"320","COCCCOCC=O","[R1]C(=O)COCCCOC[R2]","132.159","132.078644244","-0.18","9","0","3","0","6","35.53","C6H12O3","InChI=1S/C6H12O3/c1-8-4-2-5-9-6-3-7/h3H,2,4-6H2,1H3","XHQZGALFKOIZRE-UHFFFAOYSA-N" +"321","CCOCCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCCOCC[R2]","220.265","220.13107374","-0.47","15","0","5","0","12","53.99","C10H20O5","InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11/h3H,2,4-10H2,1H3","FMXVEMRCLXJCIA-UHFFFAOYSA-N" +"322","CCOCCOCCNC=O","[R1]C(=O)NCCOCCOCC[R2]","161.201","161.10519334","0.21","11","0","3","1","8","47.56","C7H15NO3","InChI=1S/C7H15NO3/c1-2-10-5-6-11-4-3-8-7-9/h7H,2-6H2,1H3,(H,8,9)","RNWZJESYGONOHW-UHFFFAOYSA-N" +"323","CCOCCOCCNC=S","[R1]C(=S)NCCOCCOCC[R2]","177.269","177.08234972","0.81","11","0","3","1","8","30.49","C7H15NO2S","InChI=1S/C7H15NO2S/c1-2-9-5-6-10-4-3-8-7-11/h7H,2-6H2,1H3,(H,8,11)","QFMUBEXVTGHSBI-UHFFFAOYSA-N" +"324","CCOCCOCC1=CN(CCCC=O)N=N1","[R1]C(=O)CCCN1C=C(N=N1)COCCOCC[R2]","241.291","241.142641468","-0.68","17","1","6","0","10","66.24","C11H19N3O3","InChI=1S/C11H19N3O3/c1-2-16-7-8-17-10-11-9-14(13-12-11)5-3-4-6-15/h6,9H,2-5,7-8,10H2,1H3","IWWAUXMBDMJSSV-UHFFFAOYSA-N" +"325","CCOCCOCCOCC1=CN(CCCC=O)N=N1","[R1]C(=O)CCCN1C=C(N=N1)COCCOCCOCC[R2]","285.344","285.168856216","-0.83","20","1","7","0","13","75.47","C13H23N3O4","InChI=1S/C13H23N3O4/c1-2-18-7-8-19-9-10-20-12-13-11-16(15-14-13)5-3-4-6-17/h6,11H,2-5,7-10,12H2,1H3","OPVXSAVGINBJEB-UHFFFAOYSA-N" +"326","CCOCCOCC1=CN(CCCCCCC=O)N=N1","[R1]C(=O)CCCCCCN1C=C(N=N1)COCCOCC[R2]","283.372","283.18959166","0.57","20","1","6","0","13","66.24","C14H25N3O3","InChI=1S/C14H25N3O3/c1-2-19-10-11-20-13-14-12-17(16-15-14)8-6-4-3-5-7-9-18/h9,12H,2-8,10-11,13H2,1H3","DOYCDXHJCFENHY-UHFFFAOYSA-N" +"327","CCOCCOCCOCC1=CN(CCCCCCC=O)N=N1","[R1]C(=O)CCCCCCN1C=C(N=N1)COCCOCCOCC[R2]","327.425","327.215806408","0.43","23","1","7","0","16","75.47","C16H29N3O4","InChI=1S/C16H29N3O4/c1-2-21-10-11-22-12-13-23-15-16-14-19(18-17-16)8-6-4-3-5-7-9-20/h9,14H,2-8,10-13,15H2,1H3","SFSUBKPMRDKRBN-UHFFFAOYSA-N" +"328","CCCCCCCN1C=C(COCCOCC)N=N1","[R1]CCCCCCCN1C=C(N=N1)COCCOCC[R2]","269.389","269.210327104","2.4","19","1","5","0","12","49.17","C14H27N3O2","InChI=1S/C14H27N3O2/c1-3-5-6-7-8-9-17-12-14(15-16-17)13-19-11-10-18-4-2/h12H,3-11,13H2,1-2H3","VNPKSTFQNRZCDX-UHFFFAOYSA-N" +"329","CCCCCCCN1C=C(COCCOCCOCC)N=N1","[R1]CCCCCCCN1C=C(N=N1)COCCOCCOCC[R2]","313.442","313.236541852","2.26","22","1","6","0","15","58.4","C16H31N3O3","InChI=1S/C16H31N3O3/c1-3-5-6-7-8-9-19-14-16(17-18-19)15-22-13-12-21-11-10-20-4-2/h14H,3-13,15H2,1-2H3","ZZXCHRNDDZQTMP-UHFFFAOYSA-N" +"330","OCCN1C=CN=N1","[R1]C1=CN(N=N1)CCO[R2]","113.12","113.058911844","-1.06","8","1","4","1","2","50.94","C4H7N3O","InChI=1S/C4H7N3O/c8-4-3-7-2-1-5-6-7/h1-2,8H,3-4H2","PKHVUMMJMYKRNO-UHFFFAOYSA-N" +"331","OCCCCCN1C=CN=N1","[R1]C1=CN(N=N1)CCCCCO[R2]","155.201","155.105862036","0.01","11","1","4","1","5","50.94","C7H13N3O","InChI=1S/C7H13N3O/c11-7-3-1-2-5-10-6-4-8-9-10/h4,6,11H,1-3,5,7H2","PTYAAEDDIDZYTP-UHFFFAOYSA-N" +"332","OCCCCCCN1C=CN=N1","[R1]C1=CN(N=N1)CCCCCCO[R2]","169.228","169.1215121","0.37","12","1","4","1","6","50.94","C8H15N3O","InChI=1S/C8H15N3O/c12-8-4-2-1-3-6-11-7-5-9-10-11/h5,7,12H,1-4,6,8H2","MKLKVRBLQFXYPA-UHFFFAOYSA-N" +"333","OCCCCCCCCN1C=CN=N1","[R1]C1=CN(N=N1)CCCCCCCCO[R2]","197.282","197.152812228","1.45","14","1","4","1","8","50.94","C10H19N3O","InChI=1S/C10H19N3O/c14-10-6-4-2-1-3-5-8-13-9-7-11-12-13/h7,9,14H,1-6,8,10H2","GSYUZMZQCSLBPA-UHFFFAOYSA-N" +"334","NCCCCCC=O","[R1]NCCCCCC(=O)[R2]","115.176","115.099714036","-0.21","8","0","2","1","5","43.09","C6H13NO","InChI=1S/C6H13NO/c7-5-3-1-2-4-6-8/h6H,1-5,7H2","CCYXEHOXJOKCCJ-UHFFFAOYSA-N" +"335","NC(=O)CCC(=O)NCCCCCC=O","[R1]NC(=O)CCC(=O)NCCCCCC(=O)[R2]","214.265","214.131742436","-1.17","15","0","3","2","9","89.26","C10H18N2O3","InChI=1S/C10H18N2O3/c11-9(14)5-6-10(15)12-7-3-1-2-4-8-13/h8H,1-7H2,(H2,11,14)(H,12,15)","MRWKUXULCQWHDJ-UHFFFAOYSA-N" +"336","NCCOCCOCCOCCC=O","[R1]NCCOCCOCCOCCC(=O)[R2]","205.254","205.131408088","-1.72","14","0","5","1","11","70.78","C9H19NO4","InChI=1S/C9H19NO4/c10-2-5-13-7-9-14-8-6-12-4-1-3-11/h3H,1-2,4-10H2","PGRFVPHGKLDGEE-UHFFFAOYSA-N" +"337","NCCOCCOCCOCCOCCOCCOCCOCCC=O","[R1]NCCOCCOCCOCCOCCOCCOCCOCCC(=O)[R2]","381.466","381.23626708","-2.31","26","0","9","1","23","107.7","C17H35NO8","InChI=1S/C17H35NO8/c18-2-5-21-7-9-23-11-13-25-15-17-26-16-14-24-12-10-22-8-6-20-4-1-3-19/h3H,1-2,4-18H2","WQVLRRLIBUBEEL-UHFFFAOYSA-N" +"338","CCOCCNC(=O)CON","[R1]=NOCC(=O)NCCOCC[R2]","162.189","162.100442308","-1.1","11","0","4","2","6","73.58","C6H14N2O3","InChI=1S/C6H14N2O3/c1-2-10-4-3-8-6(9)5-11-7/h2-5,7H2,1H3,(H,8,9)","IKZNZUUOZXXBSK-UHFFFAOYSA-N" +"339","CCOCCOCCNC(=O)CON","[R1]=NOCC(=O)NCCOCCOCC[R2]","206.242","206.126657056","-1.25","14","0","5","2","9","82.81","C8H18N2O4","InChI=1S/C8H18N2O4/c1-2-12-5-6-13-4-3-10-8(11)7-14-9/h2-7,9H2,1H3,(H,10,11)","MVBWGWFEBZTDRL-UHFFFAOYSA-N" +"340","CCOCCOCCOCCNC(=O)CON","[R1]=NOCC(=O)NCCOCCOCCOCC[R2]","250.295","250.152871804","-1.4","17","0","6","2","12","92.04","C10H22N2O5","InChI=1S/C10H22N2O5/c1-2-14-5-6-16-8-7-15-4-3-12-10(13)9-17-11/h2-9,11H2,1H3,(H,12,13)","CGVIAZZERQTZME-UHFFFAOYSA-N" +"341","CCCCCCNC(C)=O","[R1]CC(=O)NCCCCCC[R2]","143.23","143.131014164","1.87","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-4-5-6-7-9-8(2)10/h3-7H2,1-2H3,(H,9,10)","SYIOXNGUUYGIIF-UHFFFAOYSA-N" +"342","CCCCCCNC(=O)CO","[R1]CCCCCCNC(=O)CO[R2]","159.229","159.125928784","1.22","11","0","2","2","6","49.33","C8H17NO2","InChI=1S/C8H17NO2/c1-2-3-4-5-6-9-8(11)7-10/h10H,2-7H2,1H3,(H,9,11)","SCPUJVKFJZGFHO-UHFFFAOYSA-N" +"343","CCCNC(=O)CO","[R1]CCCNC(=O)CO[R2]","117.148","117.078978592","-0.22","8","0","2","2","3","49.33","C5H11NO2","InChI=1S/C5H11NO2/c1-2-3-6-5(8)4-7/h7H,2-4H2,1H3,(H,6,8)","AVMYPXOTVDWXBQ-UHFFFAOYSA-N" +"344","CCNC(=O)CO","[R1]CCNC(=O)CO[R2]","103.121","103.063328528","-0.75","7","0","2","2","2","49.33","C4H9NO2","InChI=1S/C4H9NO2/c1-2-5-4(7)3-6/h6H,2-3H2,1H3,(H,5,7)","HWVOWKVXWMUGMS-UHFFFAOYSA-N" +"345","CCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCC[R2]","205.254","205.131408088","0.07","14","0","4","1","11","56.79","C9H19NO4","InChI=1S/C9H19NO4/c1-2-12-5-6-14-8-7-13-4-3-10-9-11/h9H,2-8H2,1H3,(H,10,11)","PMJXDYYSGBCCKN-UHFFFAOYSA-N" +"346","CCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCC[R2]","249.307","249.157622836","-0.08","17","0","5","1","14","66.02","C11H23NO5","InChI=1S/C11H23NO5/c1-2-14-5-6-16-9-10-17-8-7-15-4-3-12-11-13/h11H,2-10H2,1H3,(H,12,13)","USNKTLYDYCQPIY-UHFFFAOYSA-N" +"347","O=CCCCN1C=C(COCCOCCOCC=O)N=N1","[R1]C(=O)CCCN1C=C(N=N1)COCCOCCOCC(=O)[R2]","299.327","299.148120772","-1.67","21","1","8","0","14","92.54","C13H21N3O5","InChI=1S/C13H21N3O5/c17-4-2-1-3-16-11-13(14-15-16)12-21-10-9-20-8-7-19-6-5-18/h4-5,11H,1-3,6-10,12H2","PIERMBSUWGQIIM-UHFFFAOYSA-N" +"348","CC1=CN(CCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCC(=O)[R2]","167.212","167.105862036","0.17","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-8-7-11(10-9-8)5-3-2-4-6-12/h6-7H,2-5H2,1H3","BDVLFPPECGWUGW-UHFFFAOYSA-N" +"349","CCOCCN1C=C(CCCC(N)=O)N=N1","[R1]NC(=O)CCCC1=CN(N=N1)CCOCC[R2]","226.28","226.142975816","-0.66","16","1","5","1","8","83.03","C10H18N4O2","InChI=1S/C10H18N4O2/c1-2-16-7-6-14-8-9(12-13-14)4-3-5-10(11)15/h8H,2-7H2,1H3,(H2,11,15)","HHFSCJJMVBUCCJ-UHFFFAOYSA-N" +"350","CCOCCOCCN1C=C(CCCC(N)=O)N=N1","[R1]NC(=O)CCCC1=CN(N=N1)CCOCCOCC[R2]","270.333","270.169190564","-0.81","19","1","6","1","11","92.26","C12H22N4O3","InChI=1S/C12H22N4O3/c1-2-18-8-9-19-7-6-16-10-11(14-15-16)4-3-5-12(13)17/h10H,2-9H2,1H3,(H2,13,17)","YUKGCMCMOXBDMR-UHFFFAOYSA-N" +"351","CCOCCOCCOCCN1C=C(CCCC(N)=O)N=N1","[R1]NC(=O)CCCC1=CN(N=N1)CCOCCOCCOCC[R2]","314.386","314.195405312","-0.95","22","1","7","1","14","101.49","C14H26N4O4","InChI=1S/C14H26N4O4/c1-2-20-8-9-22-11-10-21-7-6-18-12-13(16-17-18)4-3-5-14(15)19/h12H,2-11H2,1H3,(H2,15,19)","VKADYKRAOVRMLK-UHFFFAOYSA-N" +"352","CCOCCOCCOCCOCCN1C=C(CCCC(N)=O)N=N1","[R1]NC(=O)CCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","358.439","358.22162006","-1.1","25","1","8","1","17","110.72","C16H30N4O5","InChI=1S/C16H30N4O5/c1-2-22-8-9-24-12-13-25-11-10-23-7-6-20-14-15(18-19-20)4-3-5-16(17)21/h14H,2-13H2,1H3,(H2,17,21)","SGKUSCWMMYTJMU-UHFFFAOYSA-N" +"353","CCCCCNC(=O)CO","[R1]CCCCCNC(=O)CO[R2]","145.202","145.11027872","0.68","10","0","2","2","5","49.33","C7H15NO2","InChI=1S/C7H15NO2/c1-2-3-4-5-8-7(10)6-9/h9H,2-6H2,1H3,(H,8,10)","BOELJSPAIXVQPX-UHFFFAOYSA-N" +"354","CCCCCCCCCCCNC(=O)CO","[R1]CCCCCCCCCCCNC(=O)CO[R2]","229.364","229.204179104","3.93","16","0","2","2","11","49.33","C13H27NO2","InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-14-13(16)12-15/h15H,2-12H2,1H3,(H,14,16)","SPCBFTQUZSEEMK-UHFFFAOYSA-N" +"355","NCCOCCOCCOCC(=O)NCCCO","[R1]OCCCNC(=O)COCCOCCOCCN[R2]","264.322","264.168521868","-2.14","18","0","6","3","13","103.04","C11H24N2O5","InChI=1S/C11H24N2O5/c12-2-5-16-6-7-17-8-9-18-10-11(15)13-3-1-4-14/h14H,1-10,12H2,(H,13,15)","OMPNHKUEEONSGM-UHFFFAOYSA-N" +"356","NCCOCCOCCNC(=O)CON","[R1]=NOCC(=O)NCCOCCOCCN[R2]","221.257","221.137556088","-2.56","15","0","6","3","10","108.83","C8H19N3O4","InChI=1S/C8H19N3O4/c9-1-3-13-5-6-14-4-2-11-8(12)7-15-10/h1-7,9-10H2,(H,11,12)","NVASRKBDKFQDEH-UHFFFAOYSA-N" +"357","NCCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCCN[R2]","191.227","191.115758024","-1.63","13","0","5","1","10","70.78","C8H17NO4","InChI=1S/C8H17NO4/c9-1-3-11-5-7-13-8-6-12-4-2-10/h2H,1,3-9H2","CFXYEARFECEFDH-UHFFFAOYSA-N" +"358","CCNC(=O)CC","[R1]CCC(=O)NCC[R2]","101.149","101.084063972","0.38","7","0","1","1","2","29.1","C5H11NO","InChI=1S/C5H11NO/c1-3-5(7)6-4-2/h3-4H2,1-2H3,(H,6,7)","ABMDIECEEGFXNC-UHFFFAOYSA-N" +"359","CCCNC(=O)CC","[R1]CCC(=O)NCCC[R2]","115.176","115.099714036","0.91","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-5-7-6(8)4-2/h3-5H2,1-2H3,(H,7,8)","YUMCRXLLWKQDJY-UHFFFAOYSA-N" +"360","CCCCNC(=O)CC","[R1]CCC(=O)NCCCC[R2]","129.203","129.1153641","1.26","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-5-6-8-7(9)4-2/h3-6H2,1-2H3,(H,8,9)","XQZDWKBCGAJXLC-UHFFFAOYSA-N" +"361","CCCCCNC(=O)CC","[R1]CCC(=O)NCCCCC[R2]","143.23","143.131014164","1.8","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-5-6-7-9-8(10)4-2/h3-7H2,1-2H3,(H,9,10)","IVHSRZSQMQJLKE-UHFFFAOYSA-N" +"362","CCOCCOCCOCC=O","[R1]CCOCCOCCOCC(=O)[R2]","176.212","176.104858992","-0.32","12","0","4","0","9","44.76","C8H16O4","InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9/h3H,2,4-8H2,1H3","VIGPEKUIVIPDAG-UHFFFAOYSA-N" +"363","CC(=O)NCCOCCOCCOCCC=O","[R1]CC(=O)NCCOCCOCCOCCC(=O)[R2]","247.291","247.141972772","-1.47","17","0","5","1","12","73.86","C11H21NO5","InChI=1S/C11H21NO5/c1-11(14)12-3-6-16-8-10-17-9-7-15-5-2-4-13/h4H,2-3,5-10H2,1H3,(H,12,14)","SVZLKBWUDJMXGH-UHFFFAOYSA-N" +"364","NCCCCC=O","[R1]C(=O)CCCCN[R2]","101.149","101.084063972","-0.57","7","0","2","1","4","43.09","C5H11NO","InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2","SZBGXBOFCGNPEU-UHFFFAOYSA-N" +"365","NCCCCCCC=O","[R1]C(=O)CCCCCCN[R2]","129.203","129.1153641","0.33","9","0","2","1","6","43.09","C7H15NO","InChI=1S/C7H15NO/c8-6-4-2-1-3-5-7-9/h7H,1-6,8H2","UGLZOVSJRNQLCS-UHFFFAOYSA-N" +"366","NCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCN[R2]","185.311","185.177964356","2.5","13","0","2","1","10","43.09","C11H23NO","InChI=1S/C11H23NO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h11H,1-10,12H2","XSVQSLVVCYRXCL-UHFFFAOYSA-N" +"367","CCCOCCC=O","[R1]C(=O)CCOCCC[R2]","116.16","116.083729624","0.41","8","0","2","0","5","26.3","C6H12O2","InChI=1S/C6H12O2/c1-2-5-8-6-3-4-7/h4H,2-3,5-6H2,1H3","OPNGQDQTKIMUGS-UHFFFAOYSA-N" +"368","O=CCCCCCCCCCO","[R1]OCCCCCCCCCC(=O)[R2]","172.268","172.14632988","2.21","12","0","2","1","9","37.3","C10H20O2","InChI=1S/C10H20O2/c11-9-7-5-3-1-2-4-6-8-10-12/h9,12H,1-8,10H2","DCZAVTGNGIDZGP-UHFFFAOYSA-N" +"369","CCCCCCCCCO","[R1]OCCCCCCCCC[R2]","144.258","144.15141526","3.5","10","0","1","1","7","20.23","C9H20O","InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3","ZWRUINPWMLAQRD-UHFFFAOYSA-N" +"370","O=CCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCC(=O)[R2]","236.264","236.12598836","-1.52","16","0","6","1","13","74.22","C10H20O6","InChI=1S/C10H20O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h1,12H,2-10H2","YLRRZGLZQJPGIB-UHFFFAOYSA-N" +"371","COCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOC[R2]","208.254","208.13107374","-1.05","14","0","5","1","11","57.15","C9H20O5","InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3","ZNYRFEPBTVGZDN-UHFFFAOYSA-N" +"372","O=CCOCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCOCC(=O)[R2]","324.37","324.178417856","-1.81","22","0","8","1","19","92.68","C14H28O8","InChI=1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2","CTLLATPOKUEFSQ-UHFFFAOYSA-N" +"373","COCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCOC[R2]","296.36","296.183503236","-1.34","20","0","7","1","17","75.61","C13H28O7","InChI=1S/C13H28O7/c1-15-4-5-17-8-9-19-12-13-20-11-10-18-7-6-16-3-2-14/h14H,2-13H2,1H3","FHHGCKHKTAJLOM-UHFFFAOYSA-N" +"374","CCOCCOCCOCCOCCOCCOCC=O","[R1]CCOCCOCCOCCOCCOCCOCC(=O)[R2]","308.371","308.183503236","-0.76","21","0","7","0","18","72.45","C14H28O7","InChI=1S/C14H28O7/c1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15/h3H,2,4-14H2,1H3","RRFBZXWBPXSEKK-UHFFFAOYSA-N" +"375","CCOCCOCCOCCOCCOCCOC","[R1]CCOCCOCCOCCOCCOCCOC[R2]","280.361","280.188588616","-0.29","19","0","6","0","16","55.38","C13H28O6","InChI=1S/C13H28O6/c1-3-15-6-7-17-10-11-19-13-12-18-9-8-16-5-4-14-2/h3-13H2,1-2H3","PJXDGFJDVVVXCY-UHFFFAOYSA-N" +"376","CC(=O)NCCCC=O","[R1]CC(=O)NCCCC(=O)[R2]","129.159","129.078978592","-0.67","9","0","2","1","4","46.17","C6H11NO2","InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)","DDSLGZOYEPKPSJ-UHFFFAOYSA-N" +"377","CC(=O)NCCCCC=O","[R1]CC(=O)NCCCCC(=O)[R2]","143.186","143.094628656","-0.31","10","0","2","1","5","46.17","C7H13NO2","InChI=1S/C7H13NO2/c1-7(10)8-5-3-2-4-6-9/h6H,2-5H2,1H3,(H,8,10)","CMKXYMURJCKXEU-UHFFFAOYSA-N" +"378","CC(=O)NCCCCCC=O","[R1]CC(=O)NCCCCCC(=O)[R2]","157.213","157.11027872","0.05","11","0","2","1","6","46.17","C8H15NO2","InChI=1S/C8H15NO2/c1-8(11)9-6-4-2-3-5-7-10/h7H,2-6H2,1H3,(H,9,11)","LKNUIOZKLGQZEF-UHFFFAOYSA-N" +"379","CC(=O)NCCCCCCC=O","[R1]CC(=O)NCCCCCCC(=O)[R2]","171.24","171.125928784","0.59","12","0","2","1","7","46.17","C9H17NO2","InChI=1S/C9H17NO2/c1-9(12)10-7-5-3-2-4-6-8-11/h8H,2-7H2,1H3,(H,10,12)","UGBYBQRARHYUPP-UHFFFAOYSA-N" +"380","CC(=O)NCCCCCCCC=O","[R1]CC(=O)NCCCCCCCC(=O)[R2]","185.267","185.141578848","1.13","13","0","2","1","8","46.17","C10H19NO2","InChI=1S/C10H19NO2/c1-10(13)11-8-6-4-2-3-5-7-9-12/h9H,2-8H2,1H3,(H,11,13)","MCEDGEZMTOLISW-UHFFFAOYSA-N" +"381","CC1=CN(CCOCC=O)N=N1","[R1]CC1=CN(N=N1)CCOCC(=O)[R2]","169.184","169.085126592","-0.59","12","1","5","0","5","57.01","C7H11N3O2","InChI=1S/C7H11N3O2/c1-7-6-10(9-8-7)2-4-12-5-3-11/h3,6H,2,4-5H2,1H3","LTPBTBKYFLGBGS-UHFFFAOYSA-N" +"382","CC1=CN(CCOCCOCC=O)N=N1","[R1]CC1=CN(N=N1)CCOCCOCC(=O)[R2]","213.237","213.11134134","-0.74","15","1","6","0","8","66.24","C9H15N3O3","InChI=1S/C9H15N3O3/c1-9-8-12(11-10-9)2-4-14-6-7-15-5-3-13/h3,8H,2,4-7H2,1H3","QIHDIUBRPOAASD-UHFFFAOYSA-N" +"383","CC1=CN(CCOCCOCCOCC=O)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCC(=O)[R2]","257.29","257.137556088","-0.89","18","1","7","0","11","75.47","C11H19N3O4","InChI=1S/C11H19N3O4/c1-11-10-14(13-12-11)2-4-16-6-8-18-9-7-17-5-3-15/h3,10H,2,4-9H2,1H3","BROMBAVESWKBCM-UHFFFAOYSA-N" +"384","CC1=CN(CCOCCOCCOCCOCC=O)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCC(=O)[R2]","301.343","301.163770836","-1.04","21","1","8","0","14","84.7","C13H23N3O5","InChI=1S/C13H23N3O5/c1-13-12-16(15-14-13)2-4-18-6-8-20-10-11-21-9-7-19-5-3-17/h3,12H,2,4-11H2,1H3","IYNSOQCJNWTULH-UHFFFAOYSA-N" +"385","CCC1=CC=C(C)C=C1","[R1]CC1=CC=C(C=C1)CC[R2]","120.195","120.093900384","3.08","9","1","0","0","1","0","C9H12","InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3","JRLPEMVDPFPYPJ-UHFFFAOYSA-N" +"386","CCOC1=CC=C(C)C=C1","[R1]CC1=CC=C(C=C1)OCC[R2]","136.194","136.088815004","2.62","10","1","1","0","2","9.23","C9H12O","InChI=1S/C9H12O/c1-3-10-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3","WSWPHHNIHLTAHB-UHFFFAOYSA-N" +"387","CCCCCCNC(C)=O","[R1]CCCCCCNC(=O)C[R2]","143.23","143.131014164","1.87","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-4-5-6-7-9-8(2)10/h3-7H2,1-2H3,(H,9,10)","SYIOXNGUUYGIIF-UHFFFAOYSA-N" +"388","CCCC(=O)NCCCCO","[R1]CCCC(=O)NCCCCO[R2]","159.229","159.125928784","0.4","11","0","2","2","6","49.33","C8H17NO2","InChI=1S/C8H17NO2/c1-2-5-8(11)9-6-3-4-7-10/h10H,2-7H2,1H3,(H,9,11)","NLLUMRGWPIHEMT-UHFFFAOYSA-N" +"389","CC(=O)NCCOCCOCCC=O","[R1]C(=O)CCOCCOCCNC(=O)C[R2]","203.238","203.115758024","-1.32","14","0","4","1","9","64.63","C9H17NO4","InChI=1S/C9H17NO4/c1-9(12)10-3-6-14-8-7-13-5-2-4-11/h4H,2-3,5-8H2,1H3,(H,10,12)","QFBWCXMYMIWRBS-UHFFFAOYSA-N" +"390","O=CCCCCNC(=O)CCCC=O","[R1]C(=O)CCCC(=O)NCCCCC(=O)[R2]","199.25","199.120843404","-0.59","14","0","3","1","9","63.24","C10H17NO3","InChI=1S/C10H17NO3/c12-8-4-1-3-7-11-10(14)6-2-5-9-13/h8-9H,1-7H2,(H,11,14)","IQCMDZNBHIBZSX-UHFFFAOYSA-N" +"391","CC(=O)NCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCNC(=O)C[R2]","291.344","291.16818752","-1.62","20","0","6","1","15","83.09","C13H25NO6","InChI=1S/C13H25NO6/c1-13(16)14-3-6-18-8-10-20-12-11-19-9-7-17-5-2-4-15/h4H,2-3,5-12H2,1H3,(H,14,16)","ITOYTQVWBLQPSD-UHFFFAOYSA-N" +"392","CC(=O)NCCOCCOCCN","[R1]NCCOCCOCCNC(=O)C[R2]","190.243","190.131742436","-1.7","13","0","4","2","8","73.58","C8H18N2O3","InChI=1S/C8H18N2O3/c1-8(11)10-3-5-13-7-6-12-4-2-9/h2-7,9H2,1H3,(H,10,11)","MLKVGKULFLDWJW-UHFFFAOYSA-N" +"393","C#CCOCCOCCOCC","[R1]C#CCOCCOCCOCC[R2]","172.224","172.109944372","0.26","12","0","3","0","8","27.69","C9H16O3","InChI=1S/C9H16O3/c1-3-5-11-8-9-12-7-6-10-4-2/h1H,4-9H2,2H3","NIFIKPHRYNDRRF-UHFFFAOYSA-N" +"394","C#CCCCCCCCCCC","[R1]C#CCCCCCCCCCC[R2]","166.308","166.172150704","5.67","12","0","0","0","8","0","C12H22","InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h1H,4-12H2,2H3","ZVDBUOGYYYNMQI-UHFFFAOYSA-N" +"395","C#CCOCCOCCOCCO","[R1]C#CCOCCOCCOCCO[R2]","188.223","188.104858992","-0.79","13","0","4","1","9","47.92","C9H16O4","InChI=1S/C9H16O4/c1-2-4-11-6-8-13-9-7-12-5-3-10/h1,10H,3-9H2","CXJWUJYYDLYCCQ-UHFFFAOYSA-N" +"396","C#CCCCCCCCCCCO","[R1]C#CCCCCCCCCCCO[R2]","182.307","182.167065324","4.08","13","0","1","1","9","20.23","C12H22O","InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h1,13H,3-12H2","XNRAUTMOUDUPET-UHFFFAOYSA-N" +"397","C#CCOCCOCCOCCC=O","[R1]C#CCOCCOCCOCCC(=O)[R2]","200.234","200.104858992","-0.67","14","0","4","0","10","44.76","C10H16O4","InChI=1S/C10H16O4/c1-2-5-12-7-9-14-10-8-13-6-3-4-11/h1,4H,3,5-10H2","SYPOHBRJZXHGFH-UHFFFAOYSA-N" +"398","C#CCCCCCCCCCCC=O","[R1]C#CCCCCCCCCCCC(=O)[R2]","194.318","194.167065324","4.38","14","0","1","0","10","17.07","C13H22O","InChI=1S/C13H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h1,13H,3-12H2","ZEFRCWJAFLYMSB-UHFFFAOYSA-N" +"399","C#CCN1CCC2(CC1)CCN(C1=NC=CC=N1)CC2","[R1]C#CCN1CCC2(CC1)CCN(CC2)C3=NC=C(C=N3)[R2]","270.38","270.184446704","1.9","20","3","4","0","2","32.26","C16H22N4","InChI=1S/C16H22N4/c1-2-10-19-11-4-16(5-12-19)6-13-20(14-7-16)15-17-8-3-9-18-15/h1,3,8-9H,4-7,10-14H2","OESPBQYPZBPQTF-UHFFFAOYSA-N" +"400","COCCOCCOCCNC(=O)CON","[R1]=NOCC(=O)NCCOCCOCCOC[R2]","236.268","236.13722174","-1.77","16","0","6","2","11","92.04","C9H20N2O5","InChI=1S/C9H20N2O5/c1-13-4-5-15-7-6-14-3-2-11-9(12)8-16-10/h2-8,10H2,1H3,(H,11,12)","NQKDEZXAUUNANW-UHFFFAOYSA-N" +"401","COC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OC[R2]","178.191","178.07422756","1.75","13","1","3","1","4","50.69","C9H10N2O2","InChI=1S/C9H10N2O2/c1-13-9-4-2-8(3-5-9)6-10-11-7-12/h2-7H,1H3,(H,11,12)/b10-6+","BUMDTJVYJRVRIX-UXBLZVDNSA-N" +"402","CCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCC[R2]","206.245","206.105527688","2.64","15","1","3","1","6","50.69","C11H14N2O2","InChI=1S/C11H14N2O2/c1-2-7-15-11-5-3-10(4-6-11)8-12-13-9-14/h3-6,8-9H,2,7H2,1H3,(H,13,14)/b12-8+","DDZUHXZWWDNROQ-XYOKQWHBSA-N" +"403","CCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCC[R2]","220.272","220.121177752","3","16","1","3","1","7","50.69","C12H16N2O2","InChI=1S/C12H16N2O2/c1-2-3-8-16-12-6-4-11(5-7-12)9-13-14-10-15/h4-7,9-10H,2-3,8H2,1H3,(H,14,15)/b13-9+","QJOREBJFYYGLGD-UKTHLTGXSA-N" +"404","CCCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCC[R2]","234.299","234.136827816","3.54","17","1","3","1","8","50.69","C13H18N2O2","InChI=1S/C13H18N2O2/c1-2-3-4-9-17-13-7-5-12(6-8-13)10-14-15-11-16/h5-8,10-11H,2-4,9H2,1H3,(H,15,16)/b14-10+","HBPCKSDVQXWCJB-GXDHUFHOSA-N" +"405","CCCCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCCC[R2]","248.326","248.15247788","4.08","18","1","3","1","9","50.69","C14H20N2O2","InChI=1S/C14H20N2O2/c1-2-3-4-5-10-18-14-8-6-13(7-9-14)11-15-16-12-17/h6-9,11-12H,2-5,10H2,1H3,(H,16,17)/b15-11+","KDAOUWVFTUQSOM-RVDMUPIBSA-N" +"406","CCCCCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCCCC[R2]","262.353","262.168127944","4.62","19","1","3","1","10","50.69","C15H22N2O2","InChI=1S/C15H22N2O2/c1-2-3-4-5-6-11-19-15-9-7-14(8-10-15)12-16-17-13-18/h7-10,12-13H,2-6,11H2,1H3,(H,17,18)/b16-12+","OCZUZWSFEPFMNM-FOWTUZBSSA-N" +"407","COCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOC[R2]","222.244","222.100442308","1.6","16","1","4","1","7","59.92","C11H14N2O3","InChI=1S/C11H14N2O3/c1-15-6-7-16-11-4-2-10(3-5-11)8-12-13-9-14/h2-5,8-9H,6-7H2,1H3,(H,13,14)/b12-8+","WANQARQNRHYIGG-XYOKQWHBSA-N" +"408","COCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOC[R2]","266.297","266.126657056","1.45","19","1","5","1","10","69.15","C13H18N2O4","InChI=1S/C13H18N2O4/c1-17-6-7-18-8-9-19-13-4-2-12(3-5-13)10-14-15-11-16/h2-5,10-11H,6-9H2,1H3,(H,15,16)/b14-10+","FMQPRUKKTCBPEK-GXDHUFHOSA-N" +"409","COCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOC[R2]","310.35","310.152871804","1.3","22","1","6","1","13","78.38","C15H22N2O5","InChI=1S/C15H22N2O5/c1-19-6-7-20-8-9-21-10-11-22-15-4-2-14(3-5-15)12-16-17-13-18/h2-5,12-13H,6-11H2,1H3,(H,17,18)/b16-12+","VJVIQOAIZCSWDV-FOWTUZBSSA-N" +"410","COCCOCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOC[R2]","354.403","354.179086552","1.16","25","1","7","1","16","87.61","C17H26N2O6","InChI=1S/C17H26N2O6/c1-21-6-7-22-8-9-23-10-11-24-12-13-25-17-4-2-16(3-5-17)14-18-19-15-20/h2-5,14-15H,6-13H2,1H3,(H,19,20)/b18-14+","BCEMPQXHJBHMKK-NBVRZTHBSA-N" +"411","COCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOC[R2]","398.456","398.2053013","1.01","28","1","8","1","19","96.84","C19H30N2O7","InChI=1S/C19H30N2O7/c1-23-6-7-24-8-9-25-10-11-26-12-13-27-14-15-28-19-4-2-18(3-5-19)16-20-21-17-22/h2-5,16-17H,6-15H2,1H3,(H,21,22)/b20-16+","ADBUPJVGDAVGTN-CAPFRKAQSA-N" +"412","COCCOCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOC[R2]","442.509","442.231516048","0.86","31","1","9","1","22","106.07","C21H34N2O8","InChI=1S/C21H34N2O8/c1-25-6-7-26-8-9-27-10-11-28-12-13-29-14-15-30-16-17-31-21-4-2-20(3-5-21)18-22-23-19-24/h2-5,18-19H,6-17H2,1H3,(H,23,24)/b22-18+","PGFFJCINGISICS-RELWKKBWSA-N" +"413","C#CCNC(=O)COC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCC#C[R2]","259.265","259.095691276","1.21","19","1","4","2","7","79.79","C13H13N3O3","InChI=1S/C13H13N3O3/c1-2-7-14-13(18)9-19-12-5-3-11(4-6-12)8-15-16-10-17/h1,3-6,8,10H,7,9H2,(H,14,18)(H,16,17)/b15-8+","GAFQWLJNNYFHQQ-OVCLIPMQSA-N" +"414","C#CCNC(=O)CCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCC(=O)NCC#C[R2]","287.319","287.126991404","1.47","21","1","4","2","9","79.79","C15H17N3O3","InChI=1S/C15H17N3O3/c1-2-9-16-15(20)4-3-10-21-14-7-5-13(6-8-14)11-17-18-12-19/h1,5-8,11-12H,3-4,9-10H2,(H,16,20)(H,18,19)/b17-11+","KKKLEMASLHHQPZ-GZTJUZNOSA-N" +"415","C#CCNC(=O)CCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCC(=O)NCC#C[R2]","301.346","301.142641468","1.82","22","1","4","2","10","79.79","C16H19N3O3","InChI=1S/C16H19N3O3/c1-2-10-17-16(21)5-3-4-11-22-15-8-6-14(7-9-15)12-18-19-13-20/h1,6-9,12-13H,3-5,10-11H2,(H,17,21)(H,19,20)/b18-12+","YHKQAGDXSKKCLI-LDADJPATSA-N" +"416","C#CCNC(=O)CCCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCCC(=O)NCC#C[R2]","315.373","315.158291532","2.18","23","1","4","2","11","79.79","C17H21N3O3","InChI=1S/C17H21N3O3/c1-2-11-18-17(22)6-4-3-5-12-23-16-9-7-15(8-10-16)13-19-20-14-21/h1,7-10,13-14H,3-6,11-12H2,(H,18,22)(H,20,21)/b19-13+","SZOXJFMKFJKTCM-CPNJWEJPSA-N" +"417","C#CCNC(=O)CCCCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCCCC(=O)NCC#C[R2]","329.4","329.173941596","2.72","24","1","4","2","12","79.79","C18H23N3O3","InChI=1S/C18H23N3O3/c1-2-12-19-18(23)7-5-3-4-6-13-24-17-10-8-16(9-11-17)14-20-21-15-22/h1,8-11,14-15H,3-7,12-13H2,(H,19,23)(H,21,22)/b20-14+","WZYZJSCZZKFJQK-XSFVSMFZSA-N" +"418","C#CCNC(=O)CCCCCCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCCCCCCC(=O)NCC#C[R2]","343.427","343.18959166","3.26","25","1","4","2","13","79.79","C19H25N3O3","InChI=1S/C19H25N3O3/c1-2-13-20-19(24)8-6-4-3-5-7-14-25-18-11-9-17(10-12-18)15-21-22-16-23/h1,9-12,15-16H,3-8,13-14H2,(H,20,24)(H,22,23)/b21-15+","OXSFPFIZYKCSHT-RCCKNPSSSA-N" +"419","C#CCNC(=O)COCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCC(=O)NCC#C[R2]","303.318","303.121906024","1.06","22","1","5","2","10","89.02","C15H17N3O4","InChI=1S/C15H17N3O4/c1-2-7-16-15(20)11-21-8-9-22-14-5-3-13(4-6-14)10-17-18-12-19/h1,3-6,10,12H,7-9,11H2,(H,16,20)(H,18,19)/b17-10+","FNJIVVPTPZXBJN-LICLKQGHSA-N" +"420","C#CCNC(=O)COCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCC(=O)NCC#C[R2]","347.371","347.148120772","0.91","25","1","6","2","13","98.25","C17H21N3O5","InChI=1S/C17H21N3O5/c1-2-7-18-17(22)13-24-9-8-23-10-11-25-16-5-3-15(4-6-16)12-19-20-14-21/h1,3-6,12,14H,7-11,13H2,(H,18,22)(H,20,21)/b19-12+","CTYKIWOGVVKSIP-XDHOZWIPSA-N" +"421","C#CCNC(=O)COCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCC(=O)NCC#C[R2]","391.424","391.17433552","0.76","28","1","7","2","16","107.48","C19H25N3O6","InChI=1S/C19H25N3O6/c1-2-7-20-19(24)15-27-11-10-25-8-9-26-12-13-28-18-5-3-17(4-6-18)14-21-22-16-23/h1,3-6,14,16H,7-13,15H2,(H,20,24)(H,22,23)/b21-14+","OPDCBWXZBZLRBM-KGENOOAVSA-N" +"422","C#CCNC(=O)COCCOCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCC(=O)NCC#C[R2]","435.477","435.200550268","0.62","31","1","8","2","19","116.71","C21H29N3O7","InChI=1S/C21H29N3O7/c1-2-7-22-21(26)17-30-13-12-28-9-8-27-10-11-29-14-15-31-20-5-3-19(4-6-20)16-23-24-18-25/h1,3-6,16,18H,7-15,17H2,(H,22,26)(H,24,25)/b23-16+","GRQBTEUFCXRUNR-XQNSMLJCSA-N" +"423","C#CCNC(=O)COCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCC(=O)NCC#C[R2]","479.53","479.226765016","0.47","34","1","9","2","22","125.94","C23H33N3O8","InChI=1S/C23H33N3O8/c1-2-7-24-23(28)19-33-15-14-31-11-10-29-8-9-30-12-13-32-16-17-34-22-5-3-21(4-6-22)18-25-26-20-27/h1,3-6,18,20H,7-17,19H2,(H,24,28)(H,26,27)/b25-18+","RHXYDIXBWDSPPO-XIEYBQDHSA-N" +"424","C#CCNC(=O)COCCOCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC=O)C=C1","[R1]C(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCC(=O)NCC#C[R2]","523.583","523.252979764","0.32","37","1","10","2","25","135.17","C25H37N3O9","InChI=1S/C25H37N3O9/c1-2-7-26-25(30)21-36-17-16-34-13-12-32-9-8-31-10-11-33-14-15-35-18-19-37-24-5-3-23(4-6-24)20-27-28-22-29/h1,3-6,20,22H,7-19,21H2,(H,26,30)(H,28,29)/b27-20+","RKWZEGMUMOWRTL-NHFJDJAPSA-N" +"425","COC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OC[R2]","150.181","150.07931294","1.29","11","1","3","1","2","47.61","C8H10N2O","InChI=1S/C8H10N2O/c1-11-8-4-2-7(3-5-8)6-10-9/h2-6H,9H2,1H3/b10-6+","YGPAJUBACUQPDB-UXBLZVDNSA-N" +"426","CCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCC[R2]","178.235","178.110613068","2.18","13","1","3","1","4","47.61","C10H14N2O","InChI=1S/C10H14N2O/c1-2-7-13-10-5-3-9(4-6-10)8-12-11/h3-6,8H,2,7,11H2,1H3/b12-8+","OXYFCXREAYFPDZ-XYOKQWHBSA-N" +"427","CCCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCCC[R2]","192.262","192.126263132","2.54","14","1","3","1","5","47.61","C11H16N2O","InChI=1S/C11H16N2O/c1-2-3-8-14-11-6-4-10(5-7-11)9-13-12/h4-7,9H,2-3,8,12H2,1H3/b13-9+","MFWGQLZQFZJLJT-UKTHLTGXSA-N" +"428","CCCCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCCCC[R2]","206.289","206.141913196","3.08","15","1","3","1","6","47.61","C12H18N2O","InChI=1S/C12H18N2O/c1-2-3-4-9-15-12-7-5-11(6-8-12)10-14-13/h5-8,10H,2-4,9,13H2,1H3/b14-10+","OTPACXZHXCCNAU-GXDHUFHOSA-N" +"429","CCCCCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCCCCC[R2]","220.316","220.15756326","3.62","16","1","3","1","7","47.61","C13H20N2O","InChI=1S/C13H20N2O/c1-2-3-4-5-10-16-13-8-6-12(7-9-13)11-15-14/h6-9,11H,2-5,10,14H2,1H3/b15-11+","PULLXMCFWFSODK-RVDMUPIBSA-N" +"430","CCCCCCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCCCCCC[R2]","234.343","234.173213324","4.16","17","1","3","1","8","47.61","C14H22N2O","InChI=1S/C14H22N2O/c1-2-3-4-5-6-11-17-14-9-7-13(8-10-14)12-16-15/h7-10,12H,2-6,11,15H2,1H3/b16-12+","DPZIXPPVZMYWGQ-FOWTUZBSSA-N" +"431","COCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCOC[R2]","194.234","194.105527688","1.14","14","1","4","1","5","56.84","C10H14N2O2","InChI=1S/C10H14N2O2/c1-13-6-7-14-10-4-2-9(3-5-10)8-12-11/h2-5,8H,6-7,11H2,1H3/b12-8+","LUDQJGRVDULCNY-XYOKQWHBSA-N" +"432","COCCOCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCOCCOC[R2]","238.287","238.131742436","0.99","17","1","5","1","8","66.07","C12H18N2O3","InChI=1S/C12H18N2O3/c1-15-6-7-16-8-9-17-12-4-2-11(3-5-12)10-14-13/h2-5,10H,6-9,13H2,1H3/b14-10+","ODGUMAOJSGSGLV-GXDHUFHOSA-N" +"433","COCCOCCOCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCOCCOCCOC[R2]","282.34","282.157957184","0.84","20","1","6","1","11","75.3","C14H22N2O4","InChI=1S/C14H22N2O4/c1-17-6-7-18-8-9-19-10-11-20-14-4-2-13(3-5-14)12-16-15/h2-5,12H,6-11,15H2,1H3/b16-12+","XDVVVPJBIVJSHY-FOWTUZBSSA-N" +"434","COCCOCCOCCOCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOC[R2]","326.393","326.184171932","0.7","23","1","7","1","14","84.53","C16H26N2O5","InChI=1S/C16H26N2O5/c1-19-6-7-20-8-9-21-10-11-22-12-13-23-16-4-2-15(3-5-16)14-18-17/h2-5,14H,6-13,17H2,1H3/b18-14+","JLHHDMPTKJQBKK-NBVRZTHBSA-N" +"435","COCCOCCOCCOCCOCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOC[R2]","370.446","370.21038668","0.55","26","1","8","1","17","93.76","C18H30N2O6","InChI=1S/C18H30N2O6/c1-21-6-7-22-8-9-23-10-11-24-12-13-25-14-15-26-18-4-2-17(3-5-18)16-20-19/h2-5,16H,6-15,19H2,1H3/b20-16+","TXHJCKIISNHBJE-CAPFRKAQSA-N" +"436","COCCOCCOCCOCCOCCOCCOC1=CC=C(/C=N/N)C=C1","[R1]N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOC[R2]","414.499","414.236601428","0.4","29","1","9","1","20","102.99","C20H34N2O7","InChI=1S/C20H34N2O7/c1-23-6-7-24-8-9-25-10-11-26-12-13-27-14-15-28-16-17-29-20-4-2-19(3-5-20)18-22-21/h2-5,18H,6-17,21H2,1H3/b22-18+","FCIFBZLVTZMJGJ-RELWKKBWSA-N" +"437","CCCOC1=CC=C(CCNC=O)C=C1","[R1]C(=O)NCCC1=CC=C(C=C1)OCCC[R2]","207.273","207.125928784","2.96","15","1","2","1","7","38.33","C12H17NO2","InChI=1S/C12H17NO2/c1-2-9-15-12-5-3-11(4-6-12)7-8-13-10-14/h3-6,10H,2,7-9H2,1H3,(H,13,14)","VGYCUVHCRSKUCP-UHFFFAOYSA-N" +"438","CCCCOC1=CC=C(CCNC=O)C=C1","[R1]C(=O)NCCC1=CC=C(C=C1)OCCCC[R2]","221.3","221.141578848","3.32","16","1","2","1","8","38.33","C13H19NO2","InChI=1S/C13H19NO2/c1-2-3-10-16-13-6-4-12(5-7-13)8-9-14-11-15/h4-7,11H,2-3,8-10H2,1H3,(H,14,15)","RXIJOEWSBXIZIM-UHFFFAOYSA-N" +"439","CCCCCOC1=CC=C(CCNC=O)C=C1","[R1]C(=O)NCCC1=CC=C(C=C1)OCCCCC[R2]","235.327","235.157228912","3.86","17","1","2","1","9","38.33","C14H21NO2","InChI=1S/C14H21NO2/c1-2-3-4-11-17-14-7-5-13(6-8-14)9-10-15-12-16/h5-8,12H,2-4,9-11H2,1H3,(H,15,16)","WFJXHPFHAUFGOO-UHFFFAOYSA-N" +"440","CCNC(=O)COCCOCCOCC","[R1]CCOCCOCCOCC(=O)NCC[R2]","219.281","219.147058152","-0.14","15","0","4","1","10","56.79","C10H21NO4","InChI=1S/C10H21NO4/c1-3-11-10(12)9-15-8-7-14-6-5-13-4-2/h3-9H2,1-2H3,(H,11,12)","SNIYVBISNQQNQP-UHFFFAOYSA-N" +"441","CCCCCCOCCOCCOC","[R1]CCCCCCOCCOCCOC[R2]","204.31","204.172544628","2.12","14","0","3","0","11","27.69","C11H24O3","InChI=1S/C11H24O3/c1-3-4-5-6-7-13-10-11-14-9-8-12-2/h3-11H2,1-2H3","SLXZPRDVXSNULE-UHFFFAOYSA-N" +"442","CCCCCCOCCOCCOCCOC","[R1]CCCCCCOCCOCCOCCOC[R2]","248.363","248.198759376","1.97","17","0","4","0","14","36.92","C13H28O4","InChI=1S/C13H28O4/c1-3-4-5-6-7-15-10-11-17-13-12-16-9-8-14-2/h3-13H2,1-2H3","WECDVJWNQLMVAZ-UHFFFAOYSA-N" +"443","CCCCCCOCCCCCCOC","[R1]CCCCCCOCCCCCCOC[R2]","216.365","216.208930136","3.69","15","0","2","0","12","18.46","C13H28O2","InChI=1S/C13H28O2/c1-3-4-5-9-12-15-13-10-7-6-8-11-14-2/h3-13H2,1-2H3","GICBTTLLBOJUPJ-UHFFFAOYSA-N" +"444","CCOC1=CC=C(OC)C=C1","[R1]CCOC1=CC=C(C=C1)OC[R2]","152.193","152.083729624","2.23","11","1","2","0","3","18.46","C9H12O2","InChI=1S/C9H12O2/c1-3-11-9-6-4-8(10-2)5-7-9/h4-7H,3H2,1-2H3","FTFNFGIOGXKJSP-UHFFFAOYSA-N" +"445","CCNC=O","[R1]C(=O)NCC[R2]","73.095","73.052763844","0.51","5","0","1","1","2","29.1","C3H7NO","InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5)","KERBAAIBDHEFDD-UHFFFAOYSA-N" +"446","CCCNC=O","[R1]C(=O)NCCC[R2]","87.122","87.068413908","1.04","6","0","1","1","3","29.1","C4H9NO","InChI=1S/C4H9NO/c1-2-3-5-4-6/h4H,2-3H2,1H3,(H,5,6)","SUUDTPGCUKBECW-UHFFFAOYSA-N" +"447","CCCCNC=O","[R1]C(=O)NCCCC[R2]","101.149","101.084063972","1.39","7","0","1","1","4","29.1","C5H11NO","InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)","QQGNLKJAIVSNCO-UHFFFAOYSA-N" +"448","CCOCCOCCNC(=O)CCN","[R1]NCCC(=O)NCCOCCOCC[R2]","204.27","204.1473925","-1.39","14","0","4","2","9","73.58","C9H20N2O3","InChI=1S/C9H20N2O3/c1-2-13-7-8-14-6-5-11-9(12)3-4-10/h2-8,10H2,1H3,(H,11,12)","AMHKPKUSSYLBPW-UHFFFAOYSA-N" +"449","CCOCCOCCOCCOCCNC(=O)CCN","[R1]NCCC(=O)NCCOCCOCCOCCOCC[R2]","292.376","292.199821996","-1.69","20","0","6","2","15","92.04","C13H28N2O5","InChI=1S/C13H28N2O5/c1-2-17-7-8-19-11-12-20-10-9-18-6-5-15-13(16)3-4-14/h2-12,14H2,1H3,(H,15,16)","IGWZYCHVGYXPSZ-UHFFFAOYSA-N" +"450","NCCCC1=CN(COCCOCCOCCC=O)N=N1","[R1]NCCCC1=CN(N=N1)COCCOCCOCCC(=O)[R2]","300.359","300.179755248","-1.58","21","1","8","1","14","101.49","C13H24N4O4","InChI=1S/C13H24N4O4/c14-4-1-3-13-11-17(16-15-13)12-21-10-9-20-8-7-19-6-2-5-18/h5,11H,1-4,6-10,12,14H2","ZIHXQJDNOBPNNV-UHFFFAOYSA-N" +"451","NCCOCCOCCOCCC1=CN(COCCOCCOCCC=O)N=N1","[R1]NCCOCCOCCOCCC1=CN(N=N1)COCCOCCOCCC(=O)[R2]","418.491","418.242749428","-2.38","29","1","11","1","22","129.18","C18H34N4O7","InChI=1S/C18H34N4O7/c19-3-7-26-10-13-27-12-9-25-6-2-18-16-22(21-20-18)17-29-15-14-28-11-8-24-5-1-4-23/h4,16H,1-3,5-15,17,19H2","KQVVWIORIYTOAJ-UHFFFAOYSA-N" +"452","NCCOCCOCCOCCO","[R1]NCCOCCOCCOCCO[R2]","193.243","193.131408088","-1.84","13","0","5","2","10","73.94","C8H19NO4","InChI=1S/C8H19NO4/c9-1-3-11-5-7-13-8-6-12-4-2-10/h10H,1-9H2","ANOJXMUSDYSKET-UHFFFAOYSA-N" +"453","NCCOCCOCCOCCOCCO","[R1]NCCOCCOCCOCCOCCO[R2]","237.296","237.157622836","-1.99","16","0","6","2","13","83.17","C10H23NO5","InChI=1S/C10H23NO5/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h12H,1-11H2","DEOUHEFHTMMUCM-UHFFFAOYSA-N" +"454","NCCOCCOCCOCCOCCOCCO","[R1]NCCOCCOCCOCCOCCOCCO[R2]","281.349","281.183837584","-2.14","19","0","7","2","16","92.4","C12H27NO6","InChI=1S/C12H27NO6/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h14H,1-13H2","ICUIZKMGHRMMDZ-UHFFFAOYSA-N" +"455","CCOCCOCCOCCN","[R1]NCCOCCOCCOCC[R2]","177.244","177.136493468","-0.79","12","0","4","1","9","53.71","C8H19NO3","InChI=1S/C8H19NO3/c1-2-10-5-6-12-8-7-11-4-3-9/h2-9H2,1H3","WWJVRDMJNJTOBL-UHFFFAOYSA-N" +"456","CCCCCCCCCCCCN","[R1]NCCCCCCCCCCCC[R2]","185.355","185.214349864","4.87","13","0","1","1","10","26.02","C12H27N","InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3","JRBPAEWTRLWTQC-UHFFFAOYSA-N" +"457","CCCN(C)CCCN","[R1]NCCCN(C)CCC[R2]","130.235","130.146998576","0.57","9","0","2","1","5","29.26","C7H18N2","InChI=1S/C7H18N2/c1-3-6-9(2)7-4-5-8/h3-8H2,1-2H3","SMGLLZNMFIPPIT-UHFFFAOYSA-N" +"458","CCN1CCN(CCN)CC1","[R1]NCCN1CCN(CC1)CC[R2]","157.261","157.157897608","-0.5","11","1","3","1","3","32.5","C8H19N3","InChI=1S/C8H19N3/c1-2-10-5-7-11(4-3-9)8-6-10/h2-9H2,1H3","SHUQIGHJQMJUHB-UHFFFAOYSA-N" +"459","CCCN1CCN(CCCN)CC1","[R1]NCCCN1CCN(CC1)CCC[R2]","185.315","185.189197736","0.39","13","1","3","1","5","32.5","C10H23N3","InChI=1S/C10H23N3/c1-2-5-12-7-9-13(10-8-12)6-3-4-11/h2-11H2,1H3","DJOXCABHIQUIJR-UHFFFAOYSA-N" +"460","CCCCN1CCN(CCCCN)CC1","[R1]NCCCCN1CCN(CC1)CCCC[R2]","213.369","213.220497864","1.1","15","1","3","1","7","32.5","C12H27N3","InChI=1S/C12H27N3/c1-2-3-7-14-9-11-15(12-10-14)8-5-4-6-13/h2-13H2,1H3","FTOWGLPSVKBMII-UHFFFAOYSA-N" +"461","CCOCCN1CCN(CCOCCN)CC1","[R1]NCCOCCN1CCN(CC1)CCOCC[R2]","245.367","245.210327104","-0.79","17","1","5","1","9","50.96","C12H27N3O2","InChI=1S/C12H27N3O2/c1-2-16-11-8-14-4-6-15(7-5-14)9-12-17-10-3-13/h2-13H2,1H3","DSSQVCBOGPFZBU-UHFFFAOYSA-N" +"462","C","[R1]C[R2]","16.043","16.031300128","0.65","1","0","0","0","0","0","CH4","InChI=1S/CH4/h1H4","VNWKTOKETHGBQD-UHFFFAOYSA-N" +"463","COCCO","[R1]OCCOC[R2]","76.095","76.052429496","-0.61","5","0","2","1","2","29.46","C3H8O2","InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3","XNWFRZJHXBZDAG-UHFFFAOYSA-N" +"464","CCNC(=O)COCCOCCOC","[R1]CCNC(=O)COCCOCCOC[R2]","205.254","205.131408088","-0.5","14","0","4","1","9","56.79","C9H19NO4","InChI=1S/C9H19NO4/c1-3-10-9(11)8-14-7-6-13-5-4-12-2/h3-8H2,1-2H3,(H,10,11)","KOZUMTCLSXRRSF-UHFFFAOYSA-N" +"465","CCNC(=O)COCCOCCOCCOC","[R1]CCNC(=O)COCCOCCOCCOC[R2]","249.307","249.157622836","-0.65","17","0","5","1","12","66.02","C11H23NO5","InChI=1S/C11H23NO5/c1-3-12-11(13)10-17-9-8-16-7-6-15-5-4-14-2/h3-10H2,1-2H3,(H,12,13)","GPYHKDJMEODULP-UHFFFAOYSA-N" +"466","CCNC(=O)COCCOCCOCCOCCOC","[R1]CCNC(=O)COCCOCCOCCOCCOC[R2]","293.36","293.183837584","-0.8","20","0","6","1","15","75.25","C13H27NO6","InChI=1S/C13H27NO6/c1-3-14-13(15)12-20-11-10-19-9-8-18-7-6-17-5-4-16-2/h3-12H2,1-2H3,(H,14,15)","LGHRRVYRCMBQFR-UHFFFAOYSA-N" +"467","CCNC(=O)COCCOCCOCCOCCOCCOC","[R1]CCNC(=O)COCCOCCOCCOCCOCCOC[R2]","337.413","337.210052332","-0.95","23","0","7","1","18","84.48","C15H31NO7","InChI=1S/C15H31NO7/c1-3-16-15(17)14-23-13-12-22-11-10-21-9-8-20-7-6-19-5-4-18-2/h3-14H2,1-2H3,(H,16,17)","DXJUBWSTMHZRES-UHFFFAOYSA-N" +"468","CCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOC","[R1]CCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOC[R2]","469.572","469.288696576","-1.39","32","0","10","1","27","112.17","C21H43NO10","InChI=1S/C21H43NO10/c1-3-22-21(23)20-32-19-18-31-17-16-30-15-14-29-13-12-28-11-10-27-9-8-26-7-6-25-5-4-24-2/h3-20H2,1-2H3,(H,22,23)","VHOVKYPYCOBJOC-UHFFFAOYSA-N" +"469","CCNC(=O)COCCCCCCOC","[R1]CCNC(=O)COCCCCCCOC[R2]","217.309","217.167793596","1.07","15","0","3","1","10","47.56","C11H23NO3","InChI=1S/C11H23NO3/c1-3-12-11(13)10-15-9-7-5-4-6-8-14-2/h3-10H2,1-2H3,(H,12,13)","KYNRZXOWMLTXAP-UHFFFAOYSA-N" +"470","CCNC(=O)COCCCCCOCCOCCCCCOC","[R1]CCNC(=O)COCCCCCOCCOCCCCCOC[R2]","333.469","333.25152322","1.49","23","0","5","1","18","66.02","C17H35NO5","InChI=1S/C17H35NO5/c1-3-18-17(19)16-23-13-9-5-8-12-22-15-14-21-11-7-4-6-10-20-2/h3-16H2,1-2H3,(H,18,19)","MVYNEDGDADJOKN-UHFFFAOYSA-N" +"471","CCNC(=O)COCCOCCOCC","[R1]CCNC(=O)COCCOCCOCC[R2]","219.281","219.147058152","-0.14","15","0","4","1","10","56.79","C10H21NO4","InChI=1S/C10H21NO4/c1-3-11-10(12)9-15-8-7-14-6-5-13-4-2/h3-9H2,1-2H3,(H,11,12)","SNIYVBISNQQNQP-UHFFFAOYSA-N" +"472","CCNC(=O)COCCOCCOCCOCCOCC","[R1]CCNC(=O)COCCOCCOCCOCCOCC[R2]","307.387","307.199487648","-0.43","21","0","6","1","16","75.25","C14H29NO6","InChI=1S/C14H29NO6/c1-3-15-14(16)13-21-12-11-20-10-9-19-8-7-18-6-5-17-4-2/h3-13H2,1-2H3,(H,15,16)","ZZGOPRXTBIHCQJ-UHFFFAOYSA-N" +"473","CCCCC(=O)NCC","[R1]CCNC(=O)CCCC[R2]","129.203","129.1153641","1.28","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-5-6-7(9)8-4-2/h3-6H2,1-2H3,(H,8,9)","ZOQTYYYRQHZQAR-UHFFFAOYSA-N" +"474","CCOCCOCCN1C=C(COCC)N=N1","[R1]CCOCC1=CN(N=N1)CCOCCOCC[R2]","243.307","243.158291532","-0.25","17","1","6","0","10","58.4","C11H21N3O3","InChI=1S/C11H21N3O3/c1-3-15-7-8-17-6-5-14-9-11(12-13-14)10-16-4-2/h9H,3-8,10H2,1-2H3","QOLOWJNCZRRAHU-UHFFFAOYSA-N" +"475","CCOCCOCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCOCCOCC[R2]","255.318","255.158291532","-0.22","18","1","6","0","11","66.24","C12H21N3O3","InChI=1S/C12H21N3O3/c1-2-17-9-10-18-8-6-15-11-12(13-14-15)5-3-4-7-16/h7,11H,2-6,8-10H2,1H3","ITZCDTIFEKCUFV-UHFFFAOYSA-N" +"476","CCOCCOCCOCCO","[R1]CCOCCOCCOCCO[R2]","178.228","178.120509056","-0.53","12","0","4","1","9","47.92","C8H18O4","InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3","WFSMVVDJSNMRAR-UHFFFAOYSA-N" +"477","CCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]CCN1CCN(CC1)C2=NC=C(C=N2)C(=O)[R2]","220.276","220.132411132","0.3","16","2","5","0","3","49.33","C11H16N4O","InChI=1S/C11H16N4O/c1-2-14-3-5-15(6-4-14)11-12-7-10(9-16)8-13-11/h7-9H,2-6H2,1H3","GNGGNAVEVANVSB-UHFFFAOYSA-N" +"478","CCCN1CCN(C2=CN=C(C=O)C=N2)CC1","[R1]CCCN1CCN(CC1)C2=NC=C(N=C2)C(=O)[R2]","234.303","234.148061196","0.74","17","2","5","0","4","49.33","C12H18N4O","InChI=1S/C12H18N4O/c1-2-3-15-4-6-16(7-5-15)12-9-13-11(10-17)8-14-12/h8-10H,2-7H2,1H3","YYDOCAUSPSENMY-UHFFFAOYSA-N" +"479","CCOCCOCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCOCCOCC[R2]","322.398","322.1991533","-0.86","22","0","7","0","19","72.45","C15H30O7","InChI=1S/C15H30O7/c1-2-17-6-7-19-10-11-21-14-15-22-13-12-20-9-8-18-5-3-4-16/h4H,2-3,5-15H2,1H3","YAMDEEMOVZPPRF-UHFFFAOYSA-N" +"480","CCOCCOCCOCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCOCCOCCOCC[R2]","366.451","366.225368048","-1.01","25","0","8","0","22","81.68","C17H34O8","InChI=1S/C17H34O8/c1-2-19-6-7-21-10-11-23-14-15-25-17-16-24-13-12-22-9-8-20-5-3-4-18/h4H,2-3,5-17H2,1H3","BOJVKVNRZUHKQQ-UHFFFAOYSA-N" +"481","CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","454.557","454.277797544","-1.3","31","0","10","0","28","100.14","C21H42O10","InChI=1S/C21H42O10/c1-2-23-6-7-25-10-11-27-14-15-29-18-19-31-21-20-30-17-16-28-13-12-26-9-8-24-5-3-4-22/h4H,2-3,5-21H2,1H3","GFMWTQARKWSFOE-UHFFFAOYSA-N" +"482","O=CCCOCCOCCC(=O)NCCCO","[R1]C(=O)CCOCCOCCC(=O)NCCCO[R2]","247.291","247.141972772","-1.71","17","0","5","2","12","84.86","C11H21NO5","InChI=1S/C11H21NO5/c13-5-1-4-12-11(15)3-8-17-10-9-16-7-2-6-14/h6,13H,1-5,7-10H2,(H,12,15)","FHHWBMOQOXPJTQ-UHFFFAOYSA-N" +"483","O=CCCOCCOCCOCCC(=O)NCCCO","[R1]C(=O)CCOCCOCCOCCC(=O)NCCCO[R2]","291.344","291.16818752","-1.86","20","0","6","2","15","94.09","C13H25NO6","InChI=1S/C13H25NO6/c15-5-1-4-14-13(17)3-8-19-10-12-20-11-9-18-7-2-6-16/h6,15H,1-5,7-12H2,(H,14,17)","BPHLQRMSGMPZBJ-UHFFFAOYSA-N" +"484","O=CCCOCCOCCOCCOCCOCCC(=O)NCCCO","[R1]C(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCO[R2]","379.45","379.220617016","-2.16","26","0","8","2","21","112.55","C17H33NO8","InChI=1S/C17H33NO8/c19-5-1-4-18-17(21)3-8-23-10-12-25-14-16-26-15-13-24-11-9-22-7-2-6-20/h6,19H,1-5,7-16H2,(H,18,21)","XQFFPESYTIAUBO-UHFFFAOYSA-N" +"485","O=CCCOCCOCCOCCC(=O)NCCO","[R1]C(=O)CCOCCOCCOCCC(=O)NCCO[R2]","277.317","277.152537456","-2.22","19","0","6","2","14","94.09","C12H23NO6","InChI=1S/C12H23NO6/c14-4-1-6-17-8-10-19-11-9-18-7-2-12(16)13-3-5-15/h4,15H,1-3,5-11H2,(H,13,16)","IUYGDSIFHWLZOJ-UHFFFAOYSA-N" +"486","O=CCCOCCOCCOCCOCCOCCOCCC(=O)NCCO","[R1]C(=O)CCOCCOCCOCCOCCOCCOCCC(=O)NCCO[R2]","409.476","409.2311817","-2.66","28","0","9","2","23","121.78","C18H35NO9","InChI=1S/C18H35NO9/c20-4-1-6-23-8-10-25-12-14-27-16-17-28-15-13-26-11-9-24-7-2-18(22)19-3-5-21/h4,21H,1-3,5-17H2,(H,19,22)","URXUTUCXMCFYQP-UHFFFAOYSA-N" +"487","O=CCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO","[R1]C(=O)CCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[R2]","423.503","423.246831764","-2.3","29","0","9","2","24","121.78","C19H37NO9","InChI=1S/C19H37NO9/c21-5-1-4-20-19(23)3-8-25-10-12-27-14-16-29-18-17-28-15-13-26-11-9-24-7-2-6-22/h6,21H,1-5,7-18H2,(H,20,23)","VOWVHARCXATYBQ-UHFFFAOYSA-N" +"488","O=CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO","[R1]C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[R2]","555.662","555.325476008","-2.75","38","0","12","2","33","149.47","C25H49NO12","InChI=1S/C25H49NO12/c27-5-1-4-26-25(29)3-8-31-10-12-33-14-16-35-18-20-37-22-24-38-23-21-36-19-17-34-15-13-32-11-9-30-7-2-6-28/h6,27H,1-5,7-24H2,(H,26,29)","XILVHWQJUGZJDA-UHFFFAOYSA-N" +"489","O=CCCOCCOCCOCCOCCOCCN1C=C(CO)N=N1","[R1]C(=O)CCOCCOCCOCCOCCOCCN1C=C(N=N1)CO[R2]","375.422","375.200550268","-2.53","26","1","10","1","19","114.16","C16H29N3O7","InChI=1S/C16H29N3O7/c20-3-1-4-22-6-8-24-10-12-26-13-11-25-9-7-23-5-2-19-14-16(15-21)17-18-19/h3,14,21H,1-2,4-13,15H2","FSOCHXPSNNQMBS-UHFFFAOYSA-N" +"490","COCCOCCOCCOC","[R1]COCCOCCOCCOC[R2]","178.228","178.120509056","-0.36","12","0","4","0","9","36.92","C8H18O4","InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3","YFNKIDBQEZZDLK-UHFFFAOYSA-N" +"491","COCCOCCOCCOCCOC","[R1]COCCOCCOCCOCCOC[R2]","222.281","222.146723804","-0.51","15","0","5","0","12","46.15","C10H22O5","InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3","ZUHZGEOKBKGPSW-UHFFFAOYSA-N" +"492","COCCOCCOCCOCCOCCOC","[R1]COCCOCCOCCOCCOCCOC[R2]","266.334","266.172938552","-0.66","18","0","6","0","15","55.38","C12H26O6","InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3","DMDPGPKXQDIQQG-UHFFFAOYSA-N" +"493","CC(=O)NCCOCCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCOCCNC(=O)C[R2]","388.465","388.232184744","-1.4","27","1","9","1","18","105.96","C17H32N4O6","InChI=1S/C17H32N4O6/c1-16-15-21(20-19-16)4-6-24-8-10-26-12-14-27-13-11-25-9-7-23-5-3-18-17(2)22/h15H,3-14H2,1-2H3,(H,18,22)","UUBGNOYJKQHNOQ-UHFFFAOYSA-N" +"494","CCCCC1=CN(CCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCC[R2]","197.282","197.152812228","1.57","14","1","4","0","7","39.94","C10H19N3O","InChI=1S/C10H19N3O/c1-3-5-6-10-9-13(12-11-10)7-8-14-4-2/h9H,3-8H2,1-2H3","JZZCXCHBVFODNW-UHFFFAOYSA-N" +"495","CCCCC1=CN(CCOCCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCC[R2]","241.335","241.179026976","1.43","17","1","5","0","10","49.17","C12H23N3O2","InChI=1S/C12H23N3O2/c1-3-5-6-12-11-15(14-13-12)7-8-17-10-9-16-4-2/h11H,3-10H2,1-2H3","BINIRCXGDOCLLP-UHFFFAOYSA-N" +"496","CCCCC1=CN(CCOCCOCCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCCOCC[R2]","285.388","285.205241724","1.28","20","1","6","0","13","58.4","C14H27N3O3","InChI=1S/C14H27N3O3/c1-3-5-6-14-13-17(16-15-14)7-8-19-11-12-20-10-9-18-4-2/h13H,3-12H2,1-2H3","SGOFPUDMPULTSZ-UHFFFAOYSA-N" +"497","CCCCC1=CN(CCOCCOCCOCCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","329.441","329.231456472","1.13","23","1","7","0","16","67.63","C16H31N3O4","InChI=1S/C16H31N3O4/c1-3-5-6-16-15-19(18-17-16)7-8-21-11-12-23-14-13-22-10-9-20-4-2/h15H,3-14H2,1-2H3","QQVHZLHVTFONSZ-UHFFFAOYSA-N" +"498","CCCCCCCCCCNC(C)=O","[R1]CC(=O)NCCCCCCCCCC[R2]","199.338","199.19361442","4.04","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-4-5-6-7-8-9-10-11-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","DXFXMYYJKFIEGI-UHFFFAOYSA-N" +"499","CCCCCCCCCCNC(=O)CO","[R1]OCC(=O)NCCCCCCCCCC[R2]","215.337","215.18852904","3.39","15","0","2","2","10","49.33","C12H25NO2","InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-10-13-12(15)11-14/h14H,2-11H2,1H3,(H,13,15)","AOLDPOOTBNCOFB-UHFFFAOYSA-N" +"500","CCOCCOCCN","[R1]CCOCCOCCN[R2]","133.191","133.11027872","-0.64","9","0","3","1","6","44.48","C6H15NO2","InChI=1S/C6H15NO2/c1-2-8-5-6-9-4-3-7/h2-7H2,1H3","KURRHYKFNUZCSJ-UHFFFAOYSA-N" +"501","COCCOCCOCCN","[R1]COCCOCCOCCN[R2]","163.217","163.120843404","-1.16","11","0","4","1","8","53.71","C7H17NO3","InChI=1S/C7H17NO3/c1-9-4-5-11-7-6-10-3-2-8/h2-8H2,1H3","OKUWOEKJQRUMBW-UHFFFAOYSA-N" +"502","CCOCCOCCOC","[R1]COCCOCCOCC[R2]","148.202","148.109944372","0.15","10","0","3","0","7","27.69","C7H16O3","InChI=1S/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3","CNJRPYFBORAQAU-UHFFFAOYSA-N" +"503","NCCC=O","[R1]C(=O)CCN[R2]","73.095","73.052763844","-1.28","5","0","2","1","2","43.09","C3H7NO","InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2","PCXDJQZLDDHMGX-UHFFFAOYSA-N" +"504","NCCOCC=O","[R1]C(=O)COCCN[R2]","103.121","103.063328528","-1.33","7","0","3","1","4","52.32","C4H9NO2","InChI=1S/C4H9NO2/c5-1-3-7-4-2-6/h2H,1,3-5H2","JKAJSVFYWNIQEL-UHFFFAOYSA-N" +"505","NCCOCCOCC=O","[R1]C(=O)COCCOCCN[R2]","147.174","147.089543276","-1.48","10","0","4","1","7","61.55","C6H13NO3","InChI=1S/C6H13NO3/c7-1-3-9-5-6-10-4-2-8/h2H,1,3-7H2","QZKNUSUQYMYGNK-UHFFFAOYSA-N" +"506","NCCOCCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCCOCCN[R2]","235.28","235.141972772","-1.77","16","0","6","1","13","80.01","C10H21NO5","InChI=1S/C10H21NO5/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h2H,1,3-11H2","OISXLZLHNVGYLK-UHFFFAOYSA-N" +"507","CCCCOCCOCCOCCOCCN","[R1]CCCCOCCOCCOCCOCCN[R2]","249.351","249.194008344","-0.05","17","0","5","1","14","62.94","C12H27NO4","InChI=1S/C12H27NO4/c1-2-3-5-14-7-9-16-11-12-17-10-8-15-6-4-13/h2-13H2,1H3","DQNHOVOCLXFUNU-UHFFFAOYSA-N" +"508","CCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCC[R2]","221.297","221.162708216","-0.94","15","0","5","1","12","62.94","C10H23NO4","InChI=1S/C10H23NO4/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11/h2-11H2,1H3","LYKXJZZKGTXDRB-UHFFFAOYSA-N" +"509","O=CCOCCOCCOCCO","[R1]C(=O)COCCOCCOCCO[R2]","192.211","192.099773612","-1.37","13","0","5","1","10","64.99","C8H16O5","InChI=1S/C8H16O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h1,10H,2-8H2","UYUVFRYLZGZLIO-UHFFFAOYSA-N" +"510","O=CCOCCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCCOCC(=O)[R2]","234.248","234.110338296","-1.3","16","0","6","0","13","71.06","C10H18O6","InChI=1S/C10H18O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h1-2H,3-10H2","KUDYUUPKMBPKIY-UHFFFAOYSA-N" +"511","CCCCNC(=O)COCCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCCOCC(=O)NCCCC[R2]","305.371","305.183837584","-0.24","21","0","6","1","16","83.09","C14H27NO6","InChI=1S/C14H27NO6/c1-2-3-4-15-14(17)13-21-12-11-20-10-9-19-8-7-18-6-5-16/h5H,2-4,6-13H2,1H3,(H,15,17)","FCJGGDHUABZCPJ-UHFFFAOYSA-N" +"512","O=CCOCCOCCOCCOC1=CC=C(O)C=C1","[R1]C(=O)COCCOCCOCCOC1=CC=C(C=C1)O[R2]","284.308","284.12598836","0.63","20","1","6","1","12","74.22","C14H20O6","InChI=1S/C14H20O6/c15-5-6-17-7-8-18-9-10-19-11-12-20-14-3-1-13(16)2-4-14/h1-5,16H,6-12H2","ISVAGPFLGNBSTE-UHFFFAOYSA-N" +"513","NCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCN[R2]","220.269","220.14230712","-1.24","15","0","5","2","12","82.81","C9H20N2O4","InChI=1S/C9H20N2O4/c10-1-3-13-5-7-15-8-6-14-4-2-11-9-12/h9H,1-8,10H2,(H,11,12)","OYZLQBKGSLNULP-UHFFFAOYSA-N" +"514","CCCOCCOCCOCC","[R1]CCCOCCOCCOCC[R2]","176.256","176.1412445","1.04","12","0","3","0","9","27.69","C9H20O3","InChI=1S/C9H20O3/c1-3-5-11-8-9-12-7-6-10-4-2/h3-9H2,1-2H3","PXQCQQARRAYIFS-UHFFFAOYSA-N" +"515","CCOC1=CC=C(OCCO)C=C1","[R1]OCCOC1=CC=C(C=C1)OCC[R2]","182.219","182.094294308","1.55","13","1","3","1","5","38.69","C10H14O3","InChI=1S/C10H14O3/c1-2-12-9-3-5-10(6-4-9)13-8-7-11/h3-6,11H,2,7-8H2,1H3","OKNKODGWSKWZIY-UHFFFAOYSA-N" +"516","CCOC1=CC=CC(OCCO)=C1","[R1]OCCOC1=CC=CC(=C1)OCC[R2]","182.219","182.094294308","1.55","13","1","3","1","5","38.69","C10H14O3","InChI=1S/C10H14O3/c1-2-12-9-4-3-5-10(8-9)13-7-6-11/h3-5,8,11H,2,6-7H2,1H3","QRYGDQPYLYVBTJ-UHFFFAOYSA-N" +"517","CCOC1=CC=CC=C1OCCO","[R1]OCCOC1=CC=CC=C1OCC[R2]","182.219","182.094294308","1.55","13","1","3","1","5","38.69","C10H14O3","InChI=1S/C10H14O3/c1-2-12-9-5-3-4-6-10(9)13-8-7-11/h3-6,11H,2,7-8H2,1H3","KOFVDOFNEZNSKF-UHFFFAOYSA-N" +"518","CCCCC(=O)NC","[R1]CNC(=O)CCCC[R2]","115.176","115.099714036","0.91","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-4-5-6(8)7-2/h3-5H2,1-2H3,(H,7,8)","XKEKKGKDCHCOSA-UHFFFAOYSA-N" +"519","CCCC(=O)NC","[R1]CNC(=O)CCC[R2]","101.149","101.084063972","0.37","7","0","1","1","2","29.1","C5H11NO","InChI=1S/C5H11NO/c1-3-4-5(7)6-2/h3-4H2,1-2H3,(H,6,7)","OLLZXQIFCRIRMH-UHFFFAOYSA-N" +"520","CCCCCC(=O)NC","[R1]CNC(=O)CCCCC[R2]","129.203","129.1153641","1.45","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)","RSPBQSYWXAROOO-UHFFFAOYSA-N" +"521","CCOCCC(=O)NC","[R1]CNC(=O)CCOCC[R2]","131.175","131.094628656","-0.31","9","0","2","1","4","38.33","C6H13NO2","InChI=1S/C6H13NO2/c1-3-9-5-4-6(8)7-2/h3-5H2,1-2H3,(H,7,8)","WUEOXQAHIGLVQF-UHFFFAOYSA-N" +"522","CCCCCCC(=O)NC","[R1]CNC(=O)CCCCCC[R2]","143.23","143.131014164","1.99","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-4-5-6-7-8(10)9-2/h3-7H2,1-2H3,(H,9,10)","PRCOHDSOXCGBAX-UHFFFAOYSA-N" +"523","CCCCCCCC(=O)NC","[R1]CNC(=O)CCCCCCC[R2]","157.257","157.146664228","2.53","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-4-5-6-7-8-9(11)10-2/h3-8H2,1-2H3,(H,10,11)","XDXKSZZAKNNKSG-UHFFFAOYSA-N" +"524","CCOCCOCCC(=O)NC","[R1]CNC(=O)CCOCCOCC[R2]","175.228","175.120843404","-0.45","12","0","3","1","7","47.56","C8H17NO3","InChI=1S/C8H17NO3/c1-3-11-6-7-12-5-4-8(10)9-2/h3-7H2,1-2H3,(H,9,10)","GHLLCTDCHRCASG-UHFFFAOYSA-N" +"525","CCOCCOCCOCCC(=O)NC","[R1]CNC(=O)CCOCCOCCOCC[R2]","219.281","219.147058152","-0.6","15","0","4","1","10","56.79","C10H21NO4","InChI=1S/C10H21NO4/c1-3-13-6-7-15-9-8-14-5-4-10(12)11-2/h3-9H2,1-2H3,(H,11,12)","MLKNWKNNXGTPDS-UHFFFAOYSA-N" +"526","CCOCCOCCOCCOCCC(=O)NC","[R1]CNC(=O)CCOCCOCCOCCOCC[R2]","263.334","263.1732729","-0.75","18","0","5","1","13","66.02","C12H25NO5","InChI=1S/C12H25NO5/c1-3-15-6-7-17-10-11-18-9-8-16-5-4-12(14)13-2/h3-11H2,1-2H3,(H,13,14)","RVTMVIKCTXIPNF-UHFFFAOYSA-N" +"527","CCOCCOCCOCCOCCOCCC(=O)NC","[R1]CNC(=O)CCOCCOCCOCCOCCOCC[R2]","307.387","307.199487648","-0.9","21","0","6","1","16","75.25","C14H29NO6","InChI=1S/C14H29NO6/c1-3-17-6-7-19-10-11-21-13-12-20-9-8-18-5-4-14(16)15-2/h3-13H2,1-2H3,(H,15,16)","KRBFLYOMQQTPTJ-UHFFFAOYSA-N" +"528","CCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCC[R2]","199.254","199.132076784","-0.19","14","1","5","1","7","60.17","C9H17N3O2","InChI=1S/C9H17N3O2/c1-2-14-7-5-12-8-9(10-11-12)4-3-6-13/h8,13H,2-7H2,1H3","IWSQPTMFHBEAHK-UHFFFAOYSA-N" +"529","CCOCCN1C=C(CCCCO)N=N1","[R1]OCCCCC1=CN(N=N1)CCOCC[R2]","213.281","213.147726848","0.17","15","1","5","1","8","60.17","C10H19N3O2","InChI=1S/C10H19N3O2/c1-2-15-8-6-13-9-10(11-12-13)5-3-4-7-14/h9,14H,2-8H2,1H3","DFTQGVZBCBLMFW-UHFFFAOYSA-N" +"530","CCOCCN1C=C(CCCCCO)N=N1","[R1]OCCCCCC1=CN(N=N1)CCOCC[R2]","227.308","227.163376912","0.52","16","1","5","1","9","60.17","C11H21N3O2","InChI=1S/C11H21N3O2/c1-2-16-9-7-14-10-11(12-13-14)6-4-3-5-8-15/h10,15H,2-9H2,1H3","HMEOFVRQQVDJFG-UHFFFAOYSA-N" +"531","CCOCCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCCOCC[R2]","243.307","243.158291532","-0.34","17","1","6","1","10","69.4","C11H21N3O3","InChI=1S/C11H21N3O3/c1-2-16-8-9-17-7-5-14-10-11(12-13-14)4-3-6-15/h10,15H,2-9H2,1H3","UNSWNVRCIMZFJJ-UHFFFAOYSA-N" +"532","CCOCCOCCN1C=C(CCCCO)N=N1","[R1]OCCCCC1=CN(N=N1)CCOCCOCC[R2]","257.334","257.173941596","0.02","18","1","6","1","11","69.4","C12H23N3O3","InChI=1S/C12H23N3O3/c1-2-17-9-10-18-8-6-15-11-12(13-14-15)5-3-4-7-16/h11,16H,2-10H2,1H3","PBBILCHMBMDMDY-UHFFFAOYSA-N" +"533","CCOCCOCCN1C=C(CCCCCO)N=N1","[R1]OCCCCCC1=CN(N=N1)CCOCCOCC[R2]","271.361","271.18959166","0.38","19","1","6","1","12","69.4","C13H25N3O3","InChI=1S/C13H25N3O3/c1-2-18-10-11-19-9-7-16-12-13(14-15-16)6-4-3-5-8-17/h12,17H,2-11H2,1H3","ADGKYXDPFMCPHG-UHFFFAOYSA-N" +"534","CCOCCOCCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCCOCCOCC[R2]","287.36","287.18450628","-0.48","20","1","7","1","13","78.63","C13H25N3O4","InChI=1S/C13H25N3O4/c1-2-18-8-9-20-11-10-19-7-5-16-12-13(14-15-16)4-3-6-17/h12,17H,2-11H2,1H3","PCHVTBIANZSUSG-UHFFFAOYSA-N" +"535","CCOCCOCCOCCN1C=C(CCCCO)N=N1","[R1]OCCCCC1=CN(N=N1)CCOCCOCCOCC[R2]","301.387","301.200156344","-0.13","21","1","7","1","14","78.63","C14H27N3O4","InChI=1S/C14H27N3O4/c1-2-19-9-10-21-12-11-20-8-6-17-13-14(15-16-17)5-3-4-7-18/h13,18H,2-12H2,1H3","VNTVPWWEIQTGQV-UHFFFAOYSA-N" +"536","CCOCCOCCOCCN1C=C(CCCCCO)N=N1","[R1]OCCCCCC1=CN(N=N1)CCOCCOCCOCC[R2]","315.414","315.215806408","0.23","22","1","7","1","15","78.63","C15H29N3O4","InChI=1S/C15H29N3O4/c1-2-20-10-11-22-13-12-21-9-7-18-14-15(16-17-18)6-4-3-5-8-19/h14,19H,2-13H2,1H3","XCXTYYXCSPSSTJ-UHFFFAOYSA-N" +"537","CCOCCOCCOCCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","331.413","331.210721028","-0.63","23","1","8","1","16","87.86","C15H29N3O5","InChI=1S/C15H29N3O5/c1-2-20-8-9-22-12-13-23-11-10-21-7-5-18-14-15(16-17-18)4-3-6-19/h14,19H,2-13H2,1H3","DMKCTBXHKFRVQM-UHFFFAOYSA-N" +"538","CCOCCOCCOCCOCCN1C=C(CCCCO)N=N1","[R1]OCCCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","345.44","345.226371092","-0.28","24","1","8","1","17","87.86","C16H31N3O5","InChI=1S/C16H31N3O5/c1-2-21-9-10-23-13-14-24-12-11-22-8-6-19-15-16(17-18-19)5-3-4-7-20/h15,20H,2-14H2,1H3","QFNQVKWRDXBDSY-UHFFFAOYSA-N" +"539","CCOCCOCCOCCOCCN1C=C(CCCCCO)N=N1","[R1]OCCCCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","359.467","359.242021156","0.08","25","1","8","1","18","87.86","C17H33N3O5","InChI=1S/C17H33N3O5/c1-2-22-10-11-24-14-15-25-13-12-23-9-7-20-16-17(18-19-20)6-4-3-5-8-21/h16,21H,2-15H2,1H3","ZJBHOQJQDRHVFV-UHFFFAOYSA-N" +"540","CCOCCOCCOCCOCCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","375.466","375.236935776","-0.78","26","1","9","1","19","97.09","C17H33N3O6","InChI=1S/C17H33N3O6/c1-2-22-8-9-24-12-13-26-15-14-25-11-10-23-7-5-20-16-17(18-19-20)4-3-6-21/h16,21H,2-15H2,1H3","OIVJUZPUZLKRGR-UHFFFAOYSA-N" +"541","CCOCCOCCOCCOCCOCCN1C=C(CCCCO)N=N1","[R1]OCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","389.493","389.25258584","-0.42","27","1","9","1","20","97.09","C18H35N3O6","InChI=1S/C18H35N3O6/c1-2-23-9-10-25-13-14-27-16-15-26-12-11-24-8-6-21-17-18(19-20-21)5-3-4-7-22/h17,22H,2-16H2,1H3","YEDVCDHMPLYQAJ-UHFFFAOYSA-N" +"542","CCOCCOCCOCCOCCOCCN1C=C(CCCCCO)N=N1","[R1]OCCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","403.52","403.268235904","-0.07","28","1","9","1","21","97.09","C19H37N3O6","InChI=1S/C19H37N3O6/c1-2-24-10-11-26-14-15-28-17-16-27-13-12-25-9-7-22-18-19(20-21-22)6-4-3-5-8-23/h18,23H,2-17H2,1H3","RRFJMZCCJGNQLS-UHFFFAOYSA-N" +"543","CCCCCCCN1C=C(CO)N=N1","[R1]OCC1=CN(N=N1)CCCCCCC[R2]","197.282","197.152812228","1.65","14","1","4","1","7","50.94","C10H19N3O","InChI=1S/C10H19N3O/c1-2-3-4-5-6-7-13-8-10(9-14)11-12-13/h8,14H,2-7,9H2,1H3","PRZSQBMDQIOHLF-UHFFFAOYSA-N" +"544","CCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCC[R2]","211.309","211.168462292","1.93","15","1","4","1","8","50.94","C11H21N3O","InChI=1S/C11H21N3O/c1-2-3-4-5-8-14-10-11(12-13-14)7-6-9-15/h10,15H,2-9H2,1H3","DYLGTNGZRWFHFJ-UHFFFAOYSA-N" +"545","CCCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCCC[R2]","225.336","225.184112356","2.47","16","1","4","1","9","50.94","C12H23N3O","InChI=1S/C12H23N3O/c1-2-3-4-5-6-9-15-11-12(13-14-15)8-7-10-16/h11,16H,2-10H2,1H3","QORVYNWMNGCIRL-UHFFFAOYSA-N" +"546","CCCCCCCN1C=C(CCCCO)N=N1","[R1]OCCCCC1=CN(N=N1)CCCCCCC[R2]","239.363","239.19976242","2.82","17","1","4","1","10","50.94","C13H25N3O","InChI=1S/C13H25N3O/c1-2-3-4-5-7-10-16-12-13(14-15-16)9-6-8-11-17/h12,17H,2-11H2,1H3","DKQTWKGFGGXQAP-UHFFFAOYSA-N" +"547","CCCCCCCN1C=C(CCCCCO)N=N1","[R1]OCCCCCC1=CN(N=N1)CCCCCCC[R2]","253.39","253.215412484","3.18","18","1","4","1","11","50.94","C14H27N3O","InChI=1S/C14H27N3O/c1-2-3-4-5-8-11-17-13-14(15-16-17)10-7-6-9-12-18/h13,18H,2-12H2,1H3","LWAOBXABFHXDDO-UHFFFAOYSA-N" +"548","CCCCCCCN1C=C(CCCCCCO)N=N1","[R1]OCCCCCCC1=CN(N=N1)CCCCCCC[R2]","267.417","267.231062548","3.72","19","1","4","1","12","50.94","C15H29N3O","InChI=1S/C15H29N3O/c1-2-3-4-6-9-12-18-14-15(16-17-18)11-8-5-7-10-13-19/h14,19H,2-13H2,1H3","OMTVQLKNGOTPFB-UHFFFAOYSA-N" +"549","CCCCCCCN1C=C(CCCCCCCO)N=N1","[R1]OCCCCCCCC1=CN(N=N1)CCCCCCC[R2]","281.444","281.246712612","4.26","20","1","4","1","13","50.94","C16H31N3O","InChI=1S/C16H31N3O/c1-2-3-4-7-10-13-19-15-16(17-18-19)12-9-6-5-8-11-14-20/h15,20H,2-14H2,1H3","JEBYVCNLWPYZBG-UHFFFAOYSA-N" +"550","C#CCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCC#C[R2]","209.249","209.11642672","-0.44","15","1","5","1","7","60.17","C10H15N3O2","InChI=1S/C10H15N3O2/c1-2-7-15-8-5-13-9-10(11-12-13)4-3-6-14/h1,9,14H,3-8H2","BILFLRBABZUDQJ-UHFFFAOYSA-N" +"551","C#CCOCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCOCC#C[R2]","223.276","223.132076784","-0.08","16","1","5","1","8","60.17","C11H17N3O2","InChI=1S/C11H17N3O2/c1-2-8-16-9-4-6-14-10-11(12-13-14)5-3-7-15/h1,10,15H,3-9H2","SSJAZVKHKXJSGT-UHFFFAOYSA-N" +"552","C#CCOCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCOCC#C[R2]","237.303","237.147726848","0.27","17","1","5","1","9","60.17","C12H19N3O2","InChI=1S/C12H19N3O2/c1-2-9-17-10-4-3-7-15-11-12(13-14-15)6-5-8-16/h1,11,16H,3-10H2","FRJJREJZRCAOBR-UHFFFAOYSA-N" +"553","C#CCOCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCOCC#C[R2]","251.33","251.163376912","0.63","18","1","5","1","10","60.17","C13H21N3O2","InChI=1S/C13H21N3O2/c1-2-10-18-11-5-3-4-8-16-12-13(14-15-16)7-6-9-17/h1,12,17H,3-11H2","HKHUPMKFFKWYMC-UHFFFAOYSA-N" +"554","C#CCOCCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCCOCC#C[R2]","265.357","265.179026976","0.99","19","1","5","1","11","60.17","C14H23N3O2","InChI=1S/C14H23N3O2/c1-2-11-19-12-6-4-3-5-9-17-13-14(15-16-17)8-7-10-18/h1,13,18H,3-12H2","MOOPHKQJFPDRPG-UHFFFAOYSA-N" +"555","C#CCOCCCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCCCOCC#C[R2]","279.384","279.19467704","1.53","20","1","5","1","12","60.17","C15H25N3O2","InChI=1S/C15H25N3O2/c1-2-12-20-13-7-5-3-4-6-10-18-14-15(16-17-18)9-8-11-19/h1,14,19H,3-13H2","GOKFRTINPSATAP-UHFFFAOYSA-N" +"556","CCCOCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCOCCC[R2]","213.281","213.147726848","0.34","15","1","5","1","8","60.17","C10H19N3O2","InChI=1S/C10H19N3O2/c1-2-7-15-8-5-13-9-10(11-12-13)4-3-6-14/h9,14H,2-8H2,1H3","YHKMGSCTIRYPBB-UHFFFAOYSA-N" +"557","CCCOCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCOCCC[R2]","227.308","227.163376912","0.69","16","1","5","1","9","60.17","C11H21N3O2","InChI=1S/C11H21N3O2/c1-2-8-16-9-4-6-14-10-11(12-13-14)5-3-7-15/h10,15H,2-9H2,1H3","DRKVUMKIVFWZCO-UHFFFAOYSA-N" +"558","CCCOCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCOCCC[R2]","241.335","241.179026976","1.05","17","1","5","1","10","60.17","C12H23N3O2","InChI=1S/C12H23N3O2/c1-2-9-17-10-4-3-7-15-11-12(13-14-15)6-5-8-16/h11,16H,2-10H2,1H3","GVAJHRBFQACNFO-UHFFFAOYSA-N" +"559","CCCOCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCOCCC[R2]","255.362","255.19467704","1.41","18","1","5","1","11","60.17","C13H25N3O2","InChI=1S/C13H25N3O2/c1-2-10-18-11-5-3-4-8-16-12-13(14-15-16)7-6-9-17/h12,17H,2-11H2,1H3","YESSXODTLDJENJ-UHFFFAOYSA-N" +"560","CCCOCCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCCOCCC[R2]","269.389","269.210327104","1.77","19","1","5","1","12","60.17","C14H27N3O2","InChI=1S/C14H27N3O2/c1-2-11-19-12-6-4-3-5-9-17-13-14(15-16-17)8-7-10-18/h13,18H,2-12H2,1H3","COOMZBGRZHIZTC-UHFFFAOYSA-N" +"561","CCCOCCCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCCCOCCC[R2]","283.416","283.225977168","2.31","20","1","5","1","13","60.17","C15H29N3O2","InChI=1S/C15H29N3O2/c1-2-12-20-13-7-5-3-4-6-10-18-14-15(16-17-18)9-8-11-19/h14,19H,2-13H2,1H3","QJHHQISDRBGOMA-UHFFFAOYSA-N" +"562","CCCCCCNCCC","[R1]CCCNCCCCCC[R2]","143.274","143.167399672","3.02","10","0","1","1","7","12.03","C9H21N","InChI=1S/C9H21N/c1-3-5-6-7-9-10-8-4-2/h10H,3-9H2,1-2H3","WBLXZSQLBOFHAB-UHFFFAOYSA-N" +"563","CCCCCCCCCCNCCC","[R1]CCCNCCCCCCCCCC[R2]","199.382","199.229999928","5.19","14","0","1","1","11","12.03","C13H29N","InChI=1S/C13H29N/c1-3-5-6-7-8-9-10-11-13-14-12-4-2/h14H,3-13H2,1-2H3","LBTAXVIGKZQJMU-UHFFFAOYSA-N" +"564","CCCNCCOCCOCCOC","[R1]CCCNCCOCCOCCOC[R2]","205.298","205.167793596","0.25","14","0","4","1","11","39.72","C10H23NO3","InChI=1S/C10H23NO3/c1-3-4-11-5-6-13-9-10-14-8-7-12-2/h11H,3-10H2,1-2H3","VEMCFHQRDLCNDG-UHFFFAOYSA-N" +"565","CCCNCCOCC","[R1]CCCNCCOCC[R2]","131.219","131.131014164","0.91","9","0","2","1","6","21.26","C7H17NO","InChI=1S/C7H17NO/c1-3-5-8-6-7-9-4-2/h8H,3-7H2,1-2H3","IKQYXWYZNWOCCV-UHFFFAOYSA-N" +"566","CCCNCC","[R1]CCCNCC[R2]","87.166","87.104799416","1.06","6","0","1","1","3","12.03","C5H13N","InChI=1S/C5H13N/c1-3-5-6-4-2/h6H,3-5H2,1-2H3","XCVNDBIXFPGMIW-UHFFFAOYSA-N" +"567","CC1=CN(CCO)N=N1","[R1]OCCN1C=C(N=N1)C[R2]","127.147","127.074561908","-0.66","9","1","4","1","2","50.94","C5H9N3O","InChI=1S/C5H9N3O/c1-5-4-8(2-3-9)7-6-5/h4,9H,2-3H2,1H3","NRWUEYNWZWYICS-UHFFFAOYSA-N" +"568","CC1=CN(CCCO)N=N1","[R1]OCCCN1C=C(N=N1)C[R2]","141.174","141.090211972","-0.3","10","1","4","1","3","50.94","C6H11N3O","InChI=1S/C6H11N3O/c1-6-5-9(8-7-6)3-2-4-10/h5,10H,2-4H2,1H3","KRUUJTZGQCNXHD-UHFFFAOYSA-N" +"569","CC1=CN(CCCCO)N=N1","[R1]OCCCCN1C=C(N=N1)C[R2]","155.201","155.105862036","0.05","11","1","4","1","4","50.94","C7H13N3O","InChI=1S/C7H13N3O/c1-7-6-10(9-8-7)4-2-3-5-11/h6,11H,2-5H2,1H3","JKMQIHWCNUFEPC-UHFFFAOYSA-N" +"570","CC1=CN(CCCCCO)N=N1","[R1]OCCCCCN1C=C(N=N1)C[R2]","169.228","169.1215121","0.41","12","1","4","1","5","50.94","C8H15N3O","InChI=1S/C8H15N3O/c1-8-7-11(10-9-8)5-3-2-4-6-12/h7,12H,2-6H2,1H3","IUUPUASDOPLFAW-UHFFFAOYSA-N" +"571","CC1=CN(CCCCCCO)N=N1","[R1]OCCCCCCN1C=C(N=N1)C[R2]","183.255","183.137162164","0.77","13","1","4","1","6","50.94","C9H17N3O","InChI=1S/C9H17N3O/c1-9-8-12(11-10-9)6-4-2-3-5-7-13/h8,13H,2-7H2,1H3","HOZOHESWDGGHPU-UHFFFAOYSA-N" +"572","CCC1=CN(CCO)N=N1","[R1]OCCN1C=C(N=N1)CC[R2]","141.174","141.090211972","-0.23","10","1","4","1","3","50.94","C6H11N3O","InChI=1S/C6H11N3O/c1-2-6-5-9(3-4-10)8-7-6/h5,10H,2-4H2,1H3","BMUHMPXOOYMXBI-UHFFFAOYSA-N" +"573","CCC1=CN(CCCO)N=N1","[R1]OCCCN1C=C(N=N1)CC[R2]","155.201","155.105862036","0.13","11","1","4","1","4","50.94","C7H13N3O","InChI=1S/C7H13N3O/c1-2-7-6-10(9-8-7)4-3-5-11/h6,11H,2-5H2,1H3","MWMJCIBSEHTNII-UHFFFAOYSA-N" +"574","CCC1=CN(CCCCO)N=N1","[R1]OCCCCN1C=C(N=N1)CC[R2]","169.228","169.1215121","0.49","12","1","4","1","5","50.94","C8H15N3O","InChI=1S/C8H15N3O/c1-2-8-7-11(10-9-8)5-3-4-6-12/h7,12H,2-6H2,1H3","SSIHTHZHHHWLPH-UHFFFAOYSA-N" +"575","CCCC1=CN(CCO)N=N1","[R1]OCCN1C=C(N=N1)CCC[R2]","155.201","155.105862036","0.13","11","1","4","1","4","50.94","C7H13N3O","InChI=1S/C7H13N3O/c1-2-3-7-6-10(4-5-11)9-8-7/h6,11H,2-5H2,1H3","CSMMGTBVKLOOHC-UHFFFAOYSA-N" +"576","CCCC1=CN(CCCO)N=N1","[R1]OCCCN1C=C(N=N1)CCC[R2]","169.228","169.1215121","0.49","12","1","4","1","5","50.94","C8H15N3O","InChI=1S/C8H15N3O/c1-2-4-8-7-11(10-9-8)5-3-6-12/h7,12H,2-6H2,1H3","JVMBNSCDMIGKPE-UHFFFAOYSA-N" +"577","CCCC1=CN(CCCCO)N=N1","[R1]OCCCCN1C=C(N=N1)CCC[R2]","183.255","183.137162164","0.84","13","1","4","1","6","50.94","C9H17N3O","InChI=1S/C9H17N3O/c1-2-5-9-8-12(11-10-9)6-3-4-7-13/h8,13H,2-7H2,1H3","RUISCQUSWXRDES-UHFFFAOYSA-N" +"578","CCCCC1=CN(CCO)N=N1","[R1]OCCN1C=C(N=N1)CCCC[R2]","169.228","169.1215121","0.67","12","1","4","1","5","50.94","C8H15N3O","InChI=1S/C8H15N3O/c1-2-3-4-8-7-11(5-6-12)10-9-8/h7,12H,2-6H2,1H3","KOCRUAQUOXFDII-UHFFFAOYSA-N" +"579","CCCCC1=CN(CCCO)N=N1","[R1]OCCCN1C=C(N=N1)CCCC[R2]","183.255","183.137162164","1.03","13","1","4","1","6","50.94","C9H17N3O","InChI=1S/C9H17N3O/c1-2-3-5-9-8-12(11-10-9)6-4-7-13/h8,13H,2-7H2,1H3","JCXDQYGIIXAYDR-UHFFFAOYSA-N" +"580","CCCCC1=CN(CCCCO)N=N1","[R1]OCCCCN1C=C(N=N1)CCCC[R2]","197.282","197.152812228","1.38","14","1","4","1","7","50.94","C10H19N3O","InChI=1S/C10H19N3O/c1-2-3-6-10-9-13(12-11-10)7-4-5-8-14/h9,14H,2-8H2,1H3","JSRCAHMNEWDCGG-UHFFFAOYSA-N" +"581","CCCCC1=CN(CCCCCO)N=N1","[R1]OCCCCCN1C=C(N=N1)CCCC[R2]","211.309","211.168462292","1.74","15","1","4","1","8","50.94","C11H21N3O","InChI=1S/C11H21N3O/c1-2-3-7-11-10-14(13-12-11)8-5-4-6-9-15/h10,15H,2-9H2,1H3","LOEAYKUOBVRMTQ-UHFFFAOYSA-N" +"582","CCCCC1=CN(CCCCCCO)N=N1","[R1]OCCCCCCN1C=C(N=N1)CCCC[R2]","225.336","225.184112356","2.1","16","1","4","1","9","50.94","C12H23N3O","InChI=1S/C12H23N3O/c1-2-3-8-12-11-15(14-13-12)9-6-4-5-7-10-16/h11,16H,2-10H2,1H3","XPCNPRBLXZKINK-UHFFFAOYSA-N" +"583","CCCCC1=CN(CCCCCCCO)N=N1","[R1]OCCCCCCCN1C=C(N=N1)CCCC[R2]","239.363","239.19976242","2.64","17","1","4","1","10","50.94","C13H25N3O","InChI=1S/C13H25N3O/c1-2-3-9-13-12-16(15-14-13)10-7-5-4-6-8-11-17/h12,17H,2-11H2,1H3","BMPLYQYIDNRXTH-UHFFFAOYSA-N" +"584","CCCCC1=CN(CCCCCCCCO)N=N1","[R1]OCCCCCCCCN1C=C(N=N1)CCCC[R2]","253.39","253.215412484","3.18","18","1","4","1","11","50.94","C14H27N3O","InChI=1S/C14H27N3O/c1-2-3-10-14-13-17(16-15-14)11-8-6-4-5-7-9-12-18/h13,18H,2-12H2,1H3","CVVFEFBEGZUQCN-UHFFFAOYSA-N" +"585","CCCCC1=CN(CCCCCCCCCO)N=N1","[R1]OCCCCCCCCCN1C=C(N=N1)CCCC[R2]","267.417","267.231062548","3.72","19","1","4","1","12","50.94","C15H29N3O","InChI=1S/C15H29N3O/c1-2-3-11-15-14-18(17-16-15)12-9-7-5-4-6-8-10-13-19/h14,19H,2-13H2,1H3","JDQVNUOGRXCASB-UHFFFAOYSA-N" +"586","CCCCC1=CN(CCCCCCCCCCO)N=N1","[R1]OCCCCCCCCCCN1C=C(N=N1)CCCC[R2]","281.444","281.246712612","4.26","20","1","4","1","13","50.94","C16H31N3O","InChI=1S/C16H31N3O/c1-2-3-12-16-15-19(18-17-16)13-10-8-6-4-5-7-9-11-14-20/h15,20H,2-14H2,1H3","YUGPODYNJVNIKL-UHFFFAOYSA-N" +"587","CCCCC1=CN(CCCCCCCCCCCO)N=N1","[R1]OCCCCCCCCCCCN1C=C(N=N1)CCCC[R2]","295.471","295.262362676","4.81","21","1","4","1","14","50.94","C17H33N3O","InChI=1S/C17H33N3O/c1-2-3-13-17-16-20(19-18-17)14-11-9-7-5-4-6-8-10-12-15-21/h16,21H,2-15H2,1H3","LSFLKGDYYTXSAV-UHFFFAOYSA-N" +"588","CCCCC1=CN(CCCCCCCCCCCCO)N=N1","[R1]OCCCCCCCCCCCCN1C=C(N=N1)CCCC[R2]","309.498","309.27801274","5.35","22","1","4","1","15","50.94","C18H35N3O","InChI=1S/C18H35N3O/c1-2-3-14-18-17-21(20-19-18)15-12-10-8-6-4-5-7-9-11-13-16-22/h17,22H,2-16H2,1H3","QOFRJYTZYRGQMG-UHFFFAOYSA-N" +"589","CCCCC1=CN(CCOCCO)N=N1","[R1]OCCOCCN1C=C(N=N1)CCCC[R2]","213.281","213.147726848","0.52","15","1","5","1","8","60.17","C10H19N3O2","InChI=1S/C10H19N3O2/c1-2-3-4-10-9-13(12-11-10)5-7-15-8-6-14/h9,14H,2-8H2,1H3","PXMOEILMQODSNH-UHFFFAOYSA-N" +"590","CCCCC1=CN(CCOCCOCCO)N=N1","[R1]OCCOCCOCCN1C=C(N=N1)CCCC[R2]","257.334","257.173941596","0.37","18","1","6","1","11","69.4","C12H23N3O3","InChI=1S/C12H23N3O3/c1-2-3-4-12-11-15(14-13-12)5-7-17-9-10-18-8-6-16/h11,16H,2-10H2,1H3","GTLVDKUPJMRXML-UHFFFAOYSA-N" +"591","CC(=O)NCCCCNC(=O)CO","[R1]CC(=O)NCCCCNC(=O)CO[R2]","188.227","188.116092372","-1.08","13","0","3","3","6","78.43","C8H16N2O3","InChI=1S/C8H16N2O3/c1-7(12)9-4-2-3-5-10-8(13)6-11/h11H,2-6H2,1H3,(H,9,12)(H,10,13)","YEFZOXRWQYKCTR-UHFFFAOYSA-N" +"592","CC(=O)NCCCCCCCCNC(=O)CO","[R1]CC(=O)NCCCCCCCCNC(=O)CO[R2]","244.335","244.178692628","0.71","17","0","3","3","10","78.43","C12H24N2O3","InChI=1S/C12H24N2O3/c1-11(16)13-8-6-4-2-3-5-7-9-14-12(17)10-15/h15H,2-10H2,1H3,(H,13,16)(H,14,17)","PXSMGLZBYVTOHW-UHFFFAOYSA-N" +"593","CC(=O)NCCCOCCOCCOCCCNC(=O)CO","[R1]CC(=O)NCCCOCCOCCOCCCNC(=O)CO[R2]","320.386","320.194736616","-1.53","22","0","6","3","15","106.12","C14H28N2O6","InChI=1S/C14H28N2O6/c1-13(18)15-4-2-6-20-8-10-22-11-9-21-7-3-5-16-14(19)12-17/h17H,2-12H2,1H3,(H,15,18)(H,16,19)","PYXQPJNDXZWANA-UHFFFAOYSA-N" +"594","CC(=O)NCCCCCCO","[R1]CC(=O)NCCCCCCO[R2]","159.229","159.125928784","0.28","11","0","2","2","6","49.33","C8H17NO2","InChI=1S/C8H17NO2/c1-8(11)9-6-4-2-3-5-7-10/h10H,2-7H2,1H3,(H,9,11)","VJPODIJDERZHMG-UHFFFAOYSA-N" +"595","CC(=O)N1CCC(C2CCN(C(=O)CO)CC2)CC1","[R1]CC(=O)N1CCC(CC1)C2CCN(CC2)C(=O)CO[R2]","268.357","268.178692628","0.06","19","2","3","1","2","60.85","C14H24N2O3","InChI=1S/C14H24N2O3/c1-11(18)15-6-2-12(3-7-15)13-4-8-16(9-5-13)14(19)10-17/h12-13,17H,2-10H2,1H3","KUBRWDVJAZPXJP-UHFFFAOYSA-N" +"596","COCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOC[R2]","161.201","161.10519334","-0.75","11","0","3","1","6","47.56","C7H15NO3","InChI=1S/C7H15NO3/c1-7(9)8-3-4-11-6-5-10-2/h3-6H2,1-2H3,(H,8,9)","LOQWIGQMEJJWNU-UHFFFAOYSA-N" +"597","CCNC(=O)CCOCC","[R1]CCNC(=O)CCOCC[R2]","145.202","145.11027872","0.06","10","0","2","1","5","38.33","C7H15NO2","InChI=1S/C7H15NO2/c1-3-8-7(9)5-6-10-4-2/h3-6H2,1-2H3,(H,8,9)","YEGOEFQOEQJSRZ-UHFFFAOYSA-N" +"598","CCNC(=O)CCOCCOCCO","[R1]OCCOCCOCCC(=O)NCC[R2]","205.254","205.131408088","-1.14","14","0","4","2","9","67.79","C9H19NO4","InChI=1S/C9H19NO4/c1-2-10-9(12)3-5-13-7-8-14-6-4-11/h11H,2-8H2,1H3,(H,10,12)","GIUBFYPQILEXBY-UHFFFAOYSA-N" +"599","CCNC(=O)CCOCCOCCOCCOCCO","[R1]CCNC(=O)CCOCCOCCOCCOCCO[R2]","293.36","293.183837584","-1.43","20","0","6","2","15","86.25","C13H27NO6","InChI=1S/C13H27NO6/c1-2-14-13(16)3-5-17-7-9-19-11-12-20-10-8-18-6-4-15/h15H,2-12H2,1H3,(H,14,16)","DATGOUIAIUXPPU-UHFFFAOYSA-N" +"600","CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCO","[R1]CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCO[R2]","469.572","469.288696576","-2.02","32","0","10","2","27","123.17","C21H43NO10","InChI=1S/C21H43NO10/c1-2-22-21(24)3-5-25-7-9-27-11-13-29-15-17-31-19-20-32-18-16-30-14-12-28-10-8-26-6-4-23/h23H,2-20H2,1H3,(H,22,24)","ZISVZBSOFTWHBM-UHFFFAOYSA-N" +"601","CCNC(=O)CCCCCO","[R1]CCNC(=O)CCCCCO[R2]","159.229","159.125928784","0.23","11","0","2","2","6","49.33","C8H17NO2","InChI=1S/C8H17NO2/c1-2-9-8(11)6-4-3-5-7-10/h10H,2-7H2,1H3,(H,9,11)","QHLUIQTVNISOIX-UHFFFAOYSA-N" +"602","CCNC(=O)CCCCCCCO","[R1]CCNC(=O)CCCCCCCO[R2]","187.283","187.157228912","1.31","13","0","2","2","8","49.33","C10H21NO2","InChI=1S/C10H21NO2/c1-2-11-10(13)8-6-4-3-5-7-9-12/h12H,2-9H2,1H3,(H,11,13)","XLRRTYKEUHTHAB-UHFFFAOYSA-N" +"603","CCNC(=O)CCCCCCCCO","[R1]CCNC(=O)CCCCCCCCO[R2]","201.31","201.172878976","1.85","14","0","2","2","9","49.33","C11H23NO2","InChI=1S/C11H23NO2/c1-2-12-11(14)9-7-5-3-4-6-8-10-13/h13H,2-10H2,1H3,(H,12,14)","MWKCVHREYBCVST-UHFFFAOYSA-N" +"604","O=CCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCC(=O)[R2]","212.209","212.090940244","-1.24","15","1","6","1","8","86.11","C8H12N4O3","InChI=1S/C8H12N4O3/c13-2-4-15-3-1-12-6-8(10-11-12)5-9-7-14/h2,6-7H,1,3-5H2,(H,9,14)","FAZNERCMJWLWII-UHFFFAOYSA-N" +"605","O=CCOCCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCCOCC(=O)[R2]","256.262","256.117154992","-1.39","18","1","7","1","11","95.34","C10H16N4O4","InChI=1S/C10H16N4O4/c15-2-4-18-6-5-17-3-1-14-8-10(12-13-14)7-11-9-16/h2,8-9H,1,3-7H2,(H,11,16)","BVDRXENQISFSCE-UHFFFAOYSA-N" +"606","O=CCOCCOCCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCCOCCOCC(=O)[R2]","300.315","300.14336974","-1.54","21","1","8","1","14","104.57","C12H20N4O5","InChI=1S/C12H20N4O5/c17-2-4-20-6-8-21-7-5-19-3-1-16-10-12(14-15-16)9-13-11-18/h2,10-11H,1,3-9H2,(H,13,18)","WERPWBACJUTJFQ-UHFFFAOYSA-N" +"607","O=CCOCCOCCOCCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCCOCCOCCOCC(=O)[R2]","344.368","344.169584488","-1.69","24","1","9","1","17","113.8","C14H24N4O6","InChI=1S/C14H24N4O6/c19-2-4-22-6-8-24-10-9-23-7-5-21-3-1-18-12-14(16-17-18)11-15-13-20/h2,12-13H,1,3-11H2,(H,15,20)","XGFNLYULIBUKHN-UHFFFAOYSA-N" +"608","CCCOCCOCCOCCCNC=O","[R1]C(=O)NCCCOCCOCCOCCC[R2]","233.308","233.162708216","0.95","16","0","4","1","13","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-2-5-14-7-9-16-10-8-15-6-3-4-12-11-13/h11H,2-10H2,1H3,(H,12,13)","YCNHUBWRMHEXTJ-UHFFFAOYSA-N" +"609","O=CNCCOCCOCCOCCNC(=O)CO","[R1]C(=O)NCCOCCOCCOCCNC(=O)CO[R2]","278.305","278.147786424","-1.64","19","0","6","3","14","106.12","C11H22N2O6","InChI=1S/C11H22N2O6/c14-9-11(16)13-2-4-18-6-8-19-7-5-17-3-1-12-10-15/h10,14H,1-9H2,(H,12,15)(H,13,16)","KFXXYDXPDPSTKQ-UHFFFAOYSA-N" +"610","O=CNCCOCCCOCCCOCCNC(=O)CO","[R1]C(=O)NCCOCCCOCCCOCCNC(=O)CO[R2]","306.359","306.179086552","-0.92","21","0","6","3","16","106.12","C13H26N2O6","InChI=1S/C13H26N2O6/c16-11-13(18)15-4-10-21-8-2-6-19-5-1-7-20-9-3-14-12-17/h12,16H,1-11H2,(H,14,17)(H,15,18)","OWJZTKVATBQRQW-UHFFFAOYSA-N" +"611","O=CNCCOCCOCCNC(=O)CO","[R1]C(=O)NCCOCCOCCNC(=O)CO[R2]","234.252","234.121571676","-1.49","16","0","5","3","11","96.89","C9H18N2O5","InChI=1S/C9H18N2O5/c12-7-9(14)11-2-4-16-6-5-15-3-1-10-8-13/h8,12H,1-7H2,(H,10,13)(H,11,14)","QIMRSKVQPPNDRK-UHFFFAOYSA-N" +"612","O=CNCCCCCCNC(=O)CO","[R1]C(=O)NCCCCCCNC(=O)CO[R2]","202.254","202.131742436","0.23","14","0","3","3","9","78.43","C9H18N2O3","InChI=1S/C9H18N2O3/c12-7-9(14)11-6-4-2-1-3-5-10-8-13/h8,12H,1-7H2,(H,10,13)(H,11,14)","WGDQNVYGYCISGI-UHFFFAOYSA-N" +"613","CCOCCOCCOCCNC(C)=O","[R1]CCOCCOCCOCCNC(=O)C[R2]","219.281","219.147058152","-0.54","15","0","4","1","10","56.79","C10H21NO4","InChI=1S/C10H21NO4/c1-3-13-6-7-15-9-8-14-5-4-11-10(2)12/h3-9H2,1-2H3,(H,11,12)","JOVFTSYTPCENPI-UHFFFAOYSA-N" +"614","O=CCCC(=O)NCCCCCCCCNC(=O)CO","[R1]C(=O)CCC(=O)NCCCCCCCCNC(=O)CO[R2]","286.372","286.189257312","0.08","20","0","4","3","13","95.5","C14H26N2O4","InChI=1S/C14H26N2O4/c17-11-7-8-13(19)15-9-5-3-1-2-4-6-10-16-14(20)12-18/h11,18H,1-10,12H2,(H,15,19)(H,16,20)","LXFPQXZBCPFWNJ-UHFFFAOYSA-N" +"615","CCCNC(=O)CCOCCOCC","[R1]CCCNC(=O)CCOCCOCC[R2]","203.282","203.152143532","0.44","14","0","3","1","9","47.56","C10H21NO3","InChI=1S/C10H21NO3/c1-3-6-11-10(12)5-7-14-9-8-13-4-2/h3-9H2,1-2H3,(H,11,12)","NEWWMLJVESJAAF-UHFFFAOYSA-N" +"616","NCCNC(=O)CCCC=O","[R1]NCCNC(=O)CCCC(=O)[R2]","158.201","158.105527688","-1.68","11","0","3","2","6","72.19","C7H14N2O2","InChI=1S/C7H14N2O2/c8-4-5-9-7(11)3-1-2-6-10/h6H,1-5,8H2,(H,9,11)","CEUGEDINLFNUSC-UHFFFAOYSA-N" +"617","O=CCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCC(=O)[R2]","184.239","184.121177752","-1.21","13","1","3","1","4","49.41","C9H16N2O2","InChI=1S/C9H16N2O2/c12-8-2-1-3-9(13)11-6-4-10-5-7-11/h8,10H,1-7H2","SLIHUUCJUNRANB-UHFFFAOYSA-N" +"618","NCCCCNC(=O)CCCC=O","[R1]NCCCCNC(=O)CCCC(=O)[R2]","186.255","186.136827816","-0.96","13","0","3","2","8","72.19","C9H18N2O2","InChI=1S/C9H18N2O2/c10-6-2-3-7-11-9(13)5-1-4-8-12/h8H,1-7,10H2,(H,11,13)","RHVPBISPAJWJGG-UHFFFAOYSA-N" +"619","NCCCNC(=O)CCCC=O","[R1]NCCCNC(=O)CCCC(=O)[R2]","172.228","172.121177752","-1.32","12","0","3","2","7","72.19","C8H16N2O2","InChI=1S/C8H16N2O2/c9-5-3-6-10-8(12)4-1-2-7-11/h7H,1-6,9H2,(H,10,12)","XRFMLSFNHDXOHL-UHFFFAOYSA-N" +"620","NCCCCCNC(=O)CCCC=O","[R1]NCCCCCNC(=O)CCCC(=O)[R2]","200.282","200.15247788","-0.6","14","0","3","2","9","72.19","C10H20N2O2","InChI=1S/C10H20N2O2/c11-7-3-1-4-8-12-10(14)6-2-5-9-13/h9H,1-8,11H2,(H,12,14)","XJUKTVLMFRDALL-UHFFFAOYSA-N" +"621","O=CCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)[R2]","170.212","170.105527688","-1.57","12","1","3","1","3","49.41","C8H14N2O2","InChI=1S/C8H14N2O2/c11-7-1-2-8(12)10-5-3-9-4-6-10/h7,9H,1-6H2","DHPNOXGPTQKXSO-UHFFFAOYSA-N" +"622","NCCNC(=O)CCC=O","[R1]NCCNC(=O)CCC(=O)[R2]","144.174","144.089877624","-2.03","10","0","3","2","5","72.19","C6H12N2O2","InChI=1S/C6H12N2O2/c7-3-4-8-6(10)2-1-5-9/h5H,1-4,7H2,(H,8,10)","KJBWSGQVSDIYTF-UHFFFAOYSA-N" +"623","NCCNC(=O)COCC=O","[R1]NCCNC(=O)COCC(=O)[R2]","160.173","160.084792244","-1.99","11","0","4","2","6","81.42","C6H12N2O3","InChI=1S/C6H12N2O3/c7-1-2-8-6(10)5-11-4-3-9/h3H,1-2,4-5,7H2,(H,8,10)","FXQPSFDYDXNJOE-UHFFFAOYSA-N" +"624","O=CCCCN1C=C(COCCOCCO)N=N1","[R1]C(=O)CCCN1C=C(N=N1)COCCOCCO[R2]","257.29","257.137556088","-1.73","18","1","7","1","11","86.47","C11H19N3O4","InChI=1S/C11H19N3O4/c15-4-2-1-3-14-9-11(12-13-14)10-18-8-7-17-6-5-16/h4,9,16H,1-3,5-8,10H2","CWABEEFATYGLMY-UHFFFAOYSA-N" +"625","O=CCCCN1C=C(COCCOCCOCCO)N=N1","[R1]C(=O)CCCN1C=C(N=N1)COCCOCCOCCO[R2]","301.343","301.163770836","-1.88","21","1","8","1","14","95.7","C13H23N3O5","InChI=1S/C13H23N3O5/c17-4-2-1-3-16-11-13(14-15-16)12-21-10-9-20-8-7-19-6-5-18/h4,11,18H,1-3,5-10,12H2","YHEGHZHPIWGXTC-UHFFFAOYSA-N" +"626","O=CCOCCOCCO","[R1]C(=O)COCCOCCO[R2]","148.158","148.073558864","-1.22","10","0","4","1","7","55.76","C6H12O4","InChI=1S/C6H12O4/c7-1-3-9-5-6-10-4-2-8/h1,8H,2-6H2","UKSDOCCELISUDS-UHFFFAOYSA-N" +"627","O=CCOCCOCCOCCOCCO","[R1]C(=O)COCCOCCOCCOCCO[R2]","236.264","236.12598836","-1.52","16","0","6","1","13","74.22","C10H20O6","InChI=1S/C10H20O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h1,12H,2-10H2","YLRRZGLZQJPGIB-UHFFFAOYSA-N" +"628","O=CCCCO","[R1]C(=O)CCCO[R2]","88.106","88.052429496","-0.67","6","0","2","1","3","37.3","C4H8O2","InChI=1S/C4H8O2/c5-3-1-2-4-6/h3,6H,1-2,4H2","PIAOXUVIBAKVSP-UHFFFAOYSA-N" +"629","O=CCCCCO","[R1]C(=O)CCCCO[R2]","102.133","102.06807956","-0.31","7","0","2","1","4","37.3","C5H10O2","InChI=1S/C5H10O2/c6-4-2-1-3-5-7/h4,7H,1-3,5H2","CNRGMQRNYAIBTN-UHFFFAOYSA-N" +"630","O=CCCCCCO","[R1]C(=O)CCCCCO[R2]","116.16","116.083729624","0.05","8","0","2","1","5","37.3","C6H12O2","InChI=1S/C6H12O2/c7-5-3-1-2-4-6-8/h5,8H,1-4,6H2","FPFTWHJPEMPAGE-UHFFFAOYSA-N" +"631","O=CCCCCCCO","[R1]C(=O)CCCCCCO[R2]","130.187","130.099379688","0.59","9","0","2","1","6","37.3","C7H14O2","InChI=1S/C7H14O2/c8-6-4-2-1-3-5-7-9/h6,9H,1-5,7H2","JOXWSBFBXNGDFD-UHFFFAOYSA-N" +"632","CCCCC1=CN(CCOCCOCCOCCOCCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","373.494","373.25767122","0.98","26","1","8","0","19","76.86","C18H35N3O5","InChI=1S/C18H35N3O5/c1-3-5-6-18-17-21(20-19-18)7-8-23-11-12-25-15-16-26-14-13-24-10-9-22-4-2/h17H,3-16H2,1-2H3","GSUYJWNWMQZZGH-UHFFFAOYSA-N" +"633","CCCCC(=O)NCCOCCOCCOCC","[R1]CCCCC(=O)NCCOCCOCCOCC[R2]","261.362","261.194008344","0.83","18","0","4","1","13","56.79","C13H27NO4","InChI=1S/C13H27NO4/c1-3-5-6-13(15)14-7-8-17-11-12-18-10-9-16-4-2/h3-12H2,1-2H3,(H,14,15)","SKVWTCBCFAUHJU-UHFFFAOYSA-N" +"634","CCCCCC(=O)NCCOCCOCCOCC","[R1]CCCCCC(=O)NCCOCCOCCOCC[R2]","275.389","275.209658408","1.38","19","0","4","1","14","56.79","C14H29NO4","InChI=1S/C14H29NO4/c1-3-5-6-7-14(16)15-8-9-18-12-13-19-11-10-17-4-2/h3-13H2,1-2H3,(H,15,16)","NSRZCJUJFTZOLR-UHFFFAOYSA-N" +"635","CCCCC1=CN(CCOCCOCCOCCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCCOCCC[R2]","299.415","299.220891788","1.81","21","1","6","0","14","58.4","C15H29N3O3","InChI=1S/C15H29N3O3/c1-3-5-6-15-14-18(17-16-15)7-9-20-11-13-21-12-10-19-8-4-2/h14H,3-13H2,1-2H3","NDFAKQBEFLGODK-UHFFFAOYSA-N" +"636","CCCCC1=CN(CCOCCOCCOCCOCCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCCOCCOCCC[R2]","343.468","343.247106536","1.66","24","1","7","0","17","67.63","C17H33N3O4","InChI=1S/C17H33N3O4/c1-3-5-6-17-16-20(19-18-17)7-9-22-11-13-24-15-14-23-12-10-21-8-4-2/h16H,3-15H2,1-2H3","HVTUOIAYHRVEIG-UHFFFAOYSA-N" +"637","CCOCCOCCOCCOCCOCCOCCOCC","[R1]CCOCCOCCOCCOCCOCCOCCOCC[R2]","338.441","338.230453428","-0.07","23","0","7","0","20","64.61","C16H34O7","InChI=1S/C16H34O7/c1-3-17-5-7-19-9-11-21-13-15-23-16-14-22-12-10-20-8-6-18-4-2/h3-16H2,1-2H3","AETIPHBKCCVQJU-UHFFFAOYSA-N" +"638","NCCCOCCOCCOCCCNC(=O)CO","[R1]NCCCOCCOCCOCCCNC(=O)CO[R2]","278.349","278.184171932","-1.78","19","0","6","3","14","103.04","C12H26N2O5","InChI=1S/C12H26N2O5/c13-3-1-5-17-7-9-19-10-8-18-6-2-4-14-12(16)11-15/h15H,1-11,13H2,(H,14,16)","LPMUYWFVSIBQPT-UHFFFAOYSA-N" +"639","NCCCCCCO","[R1]NCCCCCCO[R2]","117.192","117.1153641","0.03","8","0","2","2","5","46.25","C6H15NO","InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2","SUTWPJHCRAITLU-UHFFFAOYSA-N" +"640","OCCN1C=C(CNCC2=CC=CC=C2)N=N1","[R1]OCCN1C=C(N=N1)CNCC2=CC=C(C=C2)[R2]","232.287","232.132411132","-0.16","17","2","5","2","6","62.97","C12H16N4O","InChI=1S/C12H16N4O/c17-7-6-16-10-12(14-15-16)9-13-8-11-4-2-1-3-5-11/h1-5,10,13,17H,6-9H2","GKPQACDDXDBDBA-UHFFFAOYSA-N" +"641","OCCCN1C=C(CNCC2=CC=CC=C2)N=N1","[R1]OCCCN1C=C(N=N1)CNCC2=CC=C(C=C2)[R2]","246.314","246.148061196","0.19","18","2","5","2","7","62.97","C13H18N4O","InChI=1S/C13H18N4O/c18-8-4-7-17-11-13(15-16-17)10-14-9-12-5-2-1-3-6-12/h1-3,5-6,11,14,18H,4,7-10H2","NPQOERSJJRPCOH-UHFFFAOYSA-N" +"642","OCCCCN1C=C(CNCC2=CC=CC=C2)N=N1","[R1]OCCCCN1C=C(N=N1)CNCC2=CC=C(C=C2)[R2]","260.341","260.16371126","0.55","19","2","5","2","8","62.97","C14H20N4O","InChI=1S/C14H20N4O/c19-9-5-4-8-18-12-14(16-17-18)11-15-10-13-6-2-1-3-7-13/h1-3,6-7,12,15,19H,4-5,8-11H2","HXELQKPWCCNTSR-UHFFFAOYSA-N" +"643","OCCCCCN1C=C(CNCC2=CC=CC=C2)N=N1","[R1]OCCCCCN1C=C(N=N1)CNCC2=CC=C(C=C2)[R2]","274.368","274.179361324","0.91","20","2","5","2","9","62.97","C15H22N4O","InChI=1S/C15H22N4O/c20-10-6-2-5-9-19-13-15(17-18-19)12-16-11-14-7-3-1-4-8-14/h1,3-4,7-8,13,16,20H,2,5-6,9-12H2","XHYXPJQPXQMZHW-UHFFFAOYSA-N" +"644","OCCCCCCN1C=C(CNCC2=CC=CC=C2)N=N1","[R1]OCCCCCCN1C=C(N=N1)CNCC2=CC=C(C=C2)[R2]","288.395","288.195011388","1.27","21","2","5","2","10","62.97","C16H24N4O","InChI=1S/C16H24N4O/c21-11-7-2-1-6-10-20-14-16(18-19-20)13-17-12-15-8-4-3-5-9-15/h3-5,8-9,14,17,21H,1-2,6-7,10-13H2","QMVZZMVMANFZMQ-UHFFFAOYSA-N" +"645","OCCCCCCCN1C=C(CNCC2=CC=CC=C2)N=N1","[R1]OCCCCCCCN1C=C(N=N1)CNCC2=CC=C(C=C2)[R2]","302.422","302.210661452","1.81","22","2","5","2","11","62.97","C17H26N4O","InChI=1S/C17H26N4O/c22-12-8-3-1-2-7-11-21-15-17(19-20-21)14-18-13-16-9-5-4-6-10-16/h4-6,9-10,15,18,22H,1-3,7-8,11-14H2","SMRNNCAVAQDLKA-UHFFFAOYSA-N" +"646","CCCCCCCCCCCC","[R1]CCCCCCCCCCCC[R2]","170.34","170.203450832","6.72","12","0","0","0","9","0","C12H26","InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","SNRUBQQJIBEYMU-UHFFFAOYSA-N" +"647","CCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCC[R2]","184.323","184.182715388","4.89","13","0","1","0","10","17.07","C12H24O","InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3","HFJRKMMYBMWEAD-UHFFFAOYSA-N" +"648","CCCOCCOCCOCCOCCOCCOCCOCCOCC","[R1]CCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","396.521","396.27231824","0.31","27","0","8","0","24","73.84","C19H40O8","InChI=1S/C19H40O8/c1-3-5-21-8-9-23-12-13-25-16-17-27-19-18-26-15-14-24-11-10-22-7-6-20-4-2/h3-19H2,1-2H3","PNZYVXVXQOENSX-UHFFFAOYSA-N" +"649","CCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCC[R2]","189.255","189.136493468","0.08","13","0","3","1","8","47.56","C9H19NO3","InChI=1S/C9H19NO3/c1-3-9(11)10-5-6-13-8-7-12-4-2/h3-8H2,1-2H3,(H,10,11)","QKYXHWUMMQJDMD-UHFFFAOYSA-N" +"650","CCCNC1=CC=C(OCCOCC)C=C1","[R1]CCCNC1=CC=C(C=C1)OCCOCC[R2]","223.316","223.157228912","2.99","16","1","3","1","8","30.49","C13H21NO2","InChI=1S/C13H21NO2/c1-3-9-14-12-5-7-13(8-6-12)16-11-10-15-4-2/h5-8,14H,3-4,9-11H2,1-2H3","WKDQTXUJGGIDFP-UHFFFAOYSA-N" +"651","CCCNC1=CC=C(OCCOCCOCC)C=C1","[R1]CCCNC1=CC=C(C=C1)OCCOCCOCC[R2]","267.369","267.18344366","2.84","19","1","4","1","11","39.72","C15H25NO3","InChI=1S/C15H25NO3/c1-3-9-16-14-5-7-15(8-6-14)19-13-12-18-11-10-17-4-2/h5-8,16H,3-4,9-13H2,1-2H3","CQYNWZNEZRJJIC-UHFFFAOYSA-N" +"652","CCCN1C=C(CNC2=CC=C(OCCOCC)C=C2)N=N1","[R1]CCCN1C=C(N=N1)CNC2=CC=C(C=C2)OCCOCC[R2]","304.394","304.189926008","2.22","22","2","6","1","10","61.2","C16H24N4O2","InChI=1S/C16H24N4O2/c1-3-9-20-13-15(18-19-20)12-17-14-5-7-16(8-6-14)22-11-10-21-4-2/h5-8,13,17H,3-4,9-12H2,1-2H3","CVYQFNNRJNFSIS-UHFFFAOYSA-N" +"653","CCCN1C=C(CNC2=CC=C(OCCOCCOCC)C=C2)N=N1","[R1]CCCN1C=C(N=N1)CNC2=CC=C(C=C2)OCCOCCOCC[R2]","348.447","348.216140756","2.07","25","2","7","1","13","70.43","C18H28N4O3","InChI=1S/C18H28N4O3/c1-3-9-22-15-17(20-21-22)14-19-16-5-7-18(8-6-16)25-13-12-24-11-10-23-4-2/h5-8,15,19H,3-4,9-14H2,1-2H3","YXNMWXZHLHSOFQ-UHFFFAOYSA-N" +"654","CCCCCCNC=O","[R1]C(=O)NCCCCCC[R2]","129.203","129.1153641","2.48","9","0","1","1","6","29.1","C7H15NO","InChI=1S/C7H15NO/c1-2-3-4-5-6-8-7-9/h7H,2-6H2,1H3,(H,8,9)","NHTXRWUMLXSOGJ-UHFFFAOYSA-N" +"655","O=CNCCOCCOCCO","[R1]C(=O)NCCOCCOCCO[R2]","177.2","177.10010796","-0.84","12","0","4","2","9","67.79","C7H15NO4","InChI=1S/C7H15NO4/c9-2-4-12-6-5-11-3-1-8-7-10/h7,9H,1-6H2,(H,8,10)","UZVKVPOLCGMMJN-UHFFFAOYSA-N" +"656","CCOCCOCCOCCOCCOCC=O","[R1]CCOCCOCCOCCOCCOCC(=O)[R2]","264.318","264.157288488","-0.61","18","0","6","0","15","63.22","C12H24O6","InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h3H,2,4-12H2,1H3","CWLPBNKOWOZCQP-UHFFFAOYSA-N" +"657","CCCCCCCN","[R1]NCCCCCCC[R2]","115.22","115.136099544","2.16","8","0","1","1","5","26.02","C7H17N","InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3","WJYIASZWHGOTOU-UHFFFAOYSA-N" +"658","CCCCCCOCCOCC","[R1]CCCCCCOCCOCC[R2]","174.284","174.161979944","2.63","12","0","2","0","9","18.46","C10H22O2","InChI=1S/C10H22O2/c1-3-5-6-7-8-12-10-9-11-4-2/h3-10H2,1-2H3","CMZCBYJFESJOFV-UHFFFAOYSA-N" +"659","CCCCCCOCCOCCOCCOCCO","[R1]CCCCCCOCCOCCOCCOCCO[R2]","278.389","278.20932406","1.29","19","0","5","1","16","57.15","C14H30O5","InChI=1S/C14H30O5/c1-2-3-4-5-7-16-9-11-18-13-14-19-12-10-17-8-6-15/h15H,2-14H2,1H3","VUEUVIPIBVJLCY-UHFFFAOYSA-N" +"660","COCCOCCOCCOCCOCCO","[R1]COCCOCCOCCOCCOCCO[R2]","252.307","252.157288488","-1.2","17","0","6","1","14","66.38","C11H24O6","InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3","SLNYBUIEAMRFSZ-UHFFFAOYSA-N" +"661","CCCCOCCOCCOCCOCCO","[R1]CCCCOCCOCCOCCOCCO[R2]","250.335","250.178023932","0.2","17","0","5","1","14","57.15","C12H26O5","InChI=1S/C12H26O5/c1-2-3-5-14-7-9-16-11-12-17-10-8-15-6-4-13/h13H,2-12H2,1H3","MXVMODFDROLTFD-UHFFFAOYSA-N" +"662","CC(C)CCCOCCOCCOCCOCCO","[R1]C(C)(C)CCCOCCOCCOCCOCCO[R2]","278.389","278.20932406","1","19","0","5","1","15","57.15","C14H30O5","InChI=1S/C14H30O5/c1-14(2)4-3-6-16-8-10-18-12-13-19-11-9-17-7-5-15/h14-15H,3-13H2,1-2H3","FVNOIEMNRONTEK-UHFFFAOYSA-N" +"663","COCCOCCOCCOCCO","[R1]COCCOCCOCCOCCO[R2]","208.254","208.13107374","-1.05","14","0","5","1","11","57.15","C9H20O5","InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3","ZNYRFEPBTVGZDN-UHFFFAOYSA-N" +"664","COCCOCCOCCO","[R1]COCCOCCOCCO[R2]","164.201","164.104858992","-0.9","11","0","4","1","8","47.92","C7H16O4","InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3","JLGLQAWTXXGVEM-UHFFFAOYSA-N" +"665","CCC1=CN(CCOCCOCCOCCOCCOCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOCCOCCO[R2]","361.439","361.221285712","-0.97","25","1","9","1","18","97.09","C16H31N3O6","InChI=1S/C16H31N3O6/c1-2-16-15-19(18-17-16)3-5-21-7-9-23-11-13-25-14-12-24-10-8-22-6-4-20/h15,20H,2-14H2,1H3","IRFBBMPVJLKBGZ-UHFFFAOYSA-N" +"666","CCC1=CN(CCOCCOCCOCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCO[R2]","273.333","273.168856216","-0.67","19","1","7","1","12","78.63","C12H23N3O4","InChI=1S/C12H23N3O4/c1-2-12-11-15(14-13-12)3-5-17-7-9-19-10-8-18-6-4-16/h11,16H,2-10H2,1H3","OWGQNMNFCUTSGC-UHFFFAOYSA-N" +"667","CCC1=CN(CCOCCOCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCO[R2]","229.28","229.142641468","-0.52","16","1","6","1","9","69.4","C10H19N3O3","InChI=1S/C10H19N3O3/c1-2-10-9-13(12-11-10)3-5-15-7-8-16-6-4-14/h9,14H,2-8H2,1H3","XEUGWMQNMWTUKF-UHFFFAOYSA-N" +"668","CCC1=CN(CCOCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCO[R2]","185.227","185.11642672","-0.38","13","1","5","1","6","60.17","C8H15N3O2","InChI=1S/C8H15N3O2/c1-2-8-7-11(10-9-8)3-5-13-6-4-12/h7,12H,2-6H2,1H3","LQQLIFHJYQZQOT-UHFFFAOYSA-N" +"669","CCC1=CN(CCOCCOCCOCCOC(=O)NCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOC(=O)NCCO[R2]","360.411","360.200884616","-0.95","25","1","9","2","15","116.96","C15H28N4O6","InChI=1S/C15H28N4O6/c1-2-14-13-19(18-17-14)4-6-22-7-8-23-9-10-24-11-12-25-15(21)16-3-5-20/h13,20H,2-12H2,1H3,(H,16,21)","MFATVXPNYNAXJA-UHFFFAOYSA-N" +"670","CCC1=CN(CCOCCOCCOC(=O)NCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOC(=O)NCCO[R2]","316.358","316.174669868","-0.81","22","1","8","2","12","107.73","C13H24N4O5","InChI=1S/C13H24N4O5/c1-2-12-11-17(16-15-12)4-6-20-7-8-21-9-10-22-13(19)14-3-5-18/h11,18H,2-10H2,1H3,(H,14,19)","JKLJYBMEECRFBU-UHFFFAOYSA-N" +"671","CCC1=CN(CCOCCOC(=O)NCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOC(=O)NCCO[R2]","272.305","272.14845512","-0.66","19","1","7","2","9","98.5","C11H20N4O4","InChI=1S/C11H20N4O4/c1-2-10-9-15(14-13-10)4-6-18-7-8-19-11(17)12-3-5-16/h9,16H,2-8H2,1H3,(H,12,17)","POYTYACNRWCRMP-UHFFFAOYSA-N" +"672","CCC1=CN(CCOCCOCCOCCOCCOCCOC(=O)NCCO)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOCCOCCOC(=O)NCCO[R2]","448.517","448.253314112","-1.25","31","1","11","2","21","135.42","C19H36N4O8","InChI=1S/C19H36N4O8/c1-2-18-17-23(22-21-18)4-6-26-7-8-27-9-10-28-11-12-29-13-14-30-15-16-31-19(25)20-3-5-24/h17,24H,2-16H2,1H3,(H,20,25)","ZPMPGBDPRYIRPZ-UHFFFAOYSA-N" +"673","CCCCCCCCNC(=O)CO","[R1]CCCCCCCCNC(=O)CO[R2]","187.283","187.157228912","2.3","13","0","2","2","8","49.33","C10H21NO2","InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-11-10(13)9-12/h12H,2-9H2,1H3,(H,11,13)","PWGOKBGNJNLIDS-UHFFFAOYSA-N" +"674","CCCOCCOCCOCCCNC(=O)CO","[R1]CCCOCCOCCOCCCNC(=O)CO[R2]","263.334","263.1732729","-0.3","18","0","5","2","13","77.02","C12H25NO5","InChI=1S/C12H25NO5/c1-2-5-16-7-9-18-10-8-17-6-3-4-13-12(15)11-14/h14H,2-11H2,1H3,(H,13,15)","BBDDYLXZIGBXQL-UHFFFAOYSA-N" +"675","CCCCCCCCNC(=O)C1=CC=C(C)C=C1","[R1]CCCCCCCCNC(=O)C1=CC=C(C=C1)C[R2]","247.382","247.19361442","4.98","18","1","1","1","8","29.1","C16H25NO","InChI=1S/C16H25NO/c1-3-4-5-6-7-8-13-17-16(18)15-11-9-14(2)10-12-15/h9-12H,3-8,13H2,1-2H3,(H,17,18)","YLOQYJXWAPFPMJ-UHFFFAOYSA-N" +"676","CCCCCCNC=O","[R1]CCCCCCNC(=O)[R2]","129.203","129.1153641","2.48","9","0","1","1","6","29.1","C7H15NO","InChI=1S/C7H15NO/c1-2-3-4-5-6-8-7-9/h7H,2-6H2,1H3,(H,8,9)","NHTXRWUMLXSOGJ-UHFFFAOYSA-N" +"677","CCCCCCCCNC=O","[R1]CCCCCCCCNC(=O)[R2]","157.257","157.146664228","3.56","11","0","1","1","8","29.1","C9H19NO","InChI=1S/C9H19NO/c1-2-3-4-5-6-7-8-10-9-11/h9H,2-8H2,1H3,(H,10,11)","ZBWPKQRQZDZVSF-UHFFFAOYSA-N" +"678","COCCOCCOCCN1C=C(CC=O)N=N1","[R1]C(=O)CC1=CN(N=N1)CCOCCOCCOC[R2]","257.29","257.137556088","-1.39","18","1","7","0","11","75.47","C11H19N3O4","InChI=1S/C11H19N3O4/c1-16-6-7-18-9-8-17-5-3-14-10-11(2-4-15)12-13-14/h4,10H,2-3,5-9H2,1H3","UDQPFKUVGNTGHJ-UHFFFAOYSA-N" +"679","CN(CC=O)CCNC(=O)CO","[R1]C(=O)CN(C)CCNC(=O)CO[R2]","174.2","174.100442308","-1.54","12","0","4","2","6","69.64","C7H14N2O3","InChI=1S/C7H14N2O3/c1-9(4-5-10)3-2-8-7(12)6-11/h5,11H,2-4,6H2,1H3,(H,8,12)","XWRCNXZASLPYBQ-UHFFFAOYSA-N" +"680","O=CCNCCOCCOCCOCCNC(=O)CO","[R1]C(=O)CNCCOCCOCCOCCNC(=O)CO[R2]","292.332","292.163436488","-2.45","20","0","7","3","15","106.12","C12H24N2O6","InChI=1S/C12H24N2O6/c15-4-1-13-2-5-18-7-9-20-10-8-19-6-3-14-12(17)11-16/h4,13,16H,1-3,5-11H2,(H,14,17)","HBFMQYKFJKCGBG-UHFFFAOYSA-N" +"681","O=CCNCCCCNC(=O)CO","[R1]C(=O)CNCCCCNC(=O)CO[R2]","188.227","188.116092372","-1.3","13","0","4","3","8","78.43","C8H16N2O3","InChI=1S/C8H16N2O3/c11-6-5-9-3-1-2-4-10-8(13)7-12/h6,9,12H,1-5,7H2,(H,10,13)","LYCLRJBFYCMHGF-UHFFFAOYSA-N" +"682","CC(=O)NCCN(C)CC=O","[R1]C(=O)CN(C)CCNC(=O)C[R2]","158.201","158.105527688","-0.89","11","0","3","1","5","49.41","C7H14N2O2","InChI=1S/C7H14N2O2/c1-7(11)8-3-4-9(2)5-6-10/h6H,3-5H2,1-2H3,(H,8,11)","RDDOXWPLJUWKHY-UHFFFAOYSA-N" +"683","CCCCCOCCCOC","[R1]CCCCCOCCCOC[R2]","160.257","160.14632988","2.08","11","0","2","0","8","18.46","C9H20O2","InChI=1S/C9H20O2/c1-3-4-5-8-11-9-6-7-10-2/h3-9H2,1-2H3","SRNPGWZFBBKXEF-UHFFFAOYSA-N" +"684","COCCCOCCN1CCCCC1","[R1]C1CCN(CC1)CCOCCCOC[R2]","201.31","201.172878976","1.17","14","1","3","0","7","21.7","C11H23NO2","InChI=1S/C11H23NO2/c1-13-9-5-10-14-11-8-12-6-3-2-4-7-12/h2-11H2,1H3","GJFTZLWOCFLINT-UHFFFAOYSA-N" +"685","COCCCCCO","[R1]OCCCCCOC[R2]","118.176","118.099379688","0.47","8","0","2","1","5","29.46","C6H14O2","InChI=1S/C6H14O2/c1-8-6-4-2-3-5-7/h7H,2-6H2,1H3","OMNKOGMRWWOOFR-UHFFFAOYSA-N" +"686","COCCCCCN","[R1]NCCCCCOC[R2]","117.192","117.1153641","0.21","8","0","2","1","5","35.25","C6H15NO","InChI=1S/C6H15NO/c1-8-6-4-2-3-5-7/h2-7H2,1H3","DMRHQYSRQGGRCK-UHFFFAOYSA-N" +"687","COCCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CCOC[R2]","136.194","136.088815004","2.03","10","1","1","0","3","9.23","C9H12O","InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3","CQLYXIUHVFRXLT-UHFFFAOYSA-N" +"688","COCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)COC[R2]","122.167","122.07316494","1.57","9","1","1","0","2","9.23","C8H10O","InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3","GQKZBCPTCWJTAS-UHFFFAOYSA-N" +"689","CCOCCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCCOCC[R2]","233.308","233.162708216","-0.06","16","0","4","1","11","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-3-11(13)12-5-6-15-9-10-16-8-7-14-4-2/h3-10H2,1-2H3,(H,12,13)","DQKOWFBYHIENAP-UHFFFAOYSA-N" +"690","CCCOCCCCCO","[R1]OCCCCCOCCC[R2]","146.23","146.130679816","1.36","10","0","2","1","7","29.46","C8H18O2","InChI=1S/C8H18O2/c1-2-7-10-8-5-3-4-6-9/h9H,2-8H2,1H3","YAWHDVYIZZNQLG-UHFFFAOYSA-N" +"691","CCCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCCC[R2]","164.248","164.120115132","3.69","12","1","1","0","5","9.23","C11H16O","InChI=1S/C11H16O/c1-2-3-7-10-12-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3","HPUOAJPGWQQRNT-UHFFFAOYSA-N" +"692","CCOCCOCCOCCOCCOC1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)OCCOCCOCCOCCOCC[R2]","313.394","313.188922964","0.99","22","1","6","1","14","72.17","C16H27NO5","InChI=1S/C16H27NO5/c1-2-18-7-8-19-9-10-20-11-12-21-13-14-22-16-5-3-15(17)4-6-16/h3-6H,2,7-14,17H2,1H3","RLLXXZFEMFANLF-UHFFFAOYSA-N" +"693","CCOCCOC1=CC=C([C@H](C)N)C=C1","[R1]N[C@@H](C)C1=CC=C(C=C1)OCCOCC[R2]","209.289","209.141578848","1.37","15","1","3","1","6","44.48","C12H19NO2","InChI=1S/C12H19NO2/c1-3-14-8-9-15-12-6-4-11(5-7-12)10(2)13/h4-7,10H,3,8-9,13H2,1-2H3/t10-/m0/s1","VDYRRXUKQOWKRN-JTQLQIEISA-N" +"694","CCOCCN1CCCCC1CNC=O","[R1]C(=O)NCC1CCCCN1CCOCC[R2]","214.309","214.168127944","1.31","15","1","3","1","7","41.57","C11H22N2O2","InChI=1S/C11H22N2O2/c1-2-15-8-7-13-6-4-3-5-11(13)9-12-10-14/h10-11H,2-9H2,1H3,(H,12,14)","PYZSMHZTVRAXMP-UHFFFAOYSA-N" +"695","CCNCCOCCN","[R1]NCCOCCNCC[R2]","132.207","132.126263132","-0.93","9","0","3","2","6","47.28","C6H16N2O","InChI=1S/C6H16N2O/c1-2-8-4-6-9-5-3-7/h8H,2-7H2,1H3","VQUWJUIPMCCLSD-UHFFFAOYSA-N" +"696","CCCOCCOCCN(C)C=O","[R1]C(=O)N(C)CCOCCOCCC[R2]","189.255","189.136493468","0.88","13","0","3","0","9","38.77","C9H19NO3","InChI=1S/C9H19NO3/c1-3-5-12-7-8-13-6-4-10(2)9-11/h9H,3-8H2,1-2H3","HSUUAHXXMSJDIC-UHFFFAOYSA-N" +"697","CCCOCCOCCN","[R1]NCCOCCOCCC[R2]","147.218","147.125928784","-0.12","10","0","3","1","7","44.48","C7H17NO2","InChI=1S/C7H17NO2/c1-2-4-9-6-7-10-5-3-8/h2-8H2,1H3","UPYSGFWVMLQLGJ-UHFFFAOYSA-N" +"698","NCCOCCOCCN1CCCCC1","[R1]NCCOCCOCCN1CCC(CC1)[R2]","216.325","216.183778008","-0.13","15","1","4","1","8","47.72","C11H24N2O2","InChI=1S/C11H24N2O2/c12-4-8-14-10-11-15-9-7-13-5-2-1-3-6-13/h1-12H2","SYZCJSVGJSTZHP-UHFFFAOYSA-N" +"699","CCOCCN1CCOC(CNC)C1","[R1]CNCC1CN(CCO1)CCOCC[R2]","202.298","202.168127944","-0.25","14","1","4","1","6","33.73","C10H22N2O2","InChI=1S/C10H22N2O2/c1-3-13-6-4-12-5-7-14-10(9-12)8-11-2/h10-11H,3-9H2,1-2H3","BBGHDSWTIVBDJG-UHFFFAOYSA-N" +"700","CCCOCCOCCN(C)C","[R1]CN(C)CCOCCOCCC[R2]","175.272","175.157228912","0.86","12","0","3","0","8","21.7","C9H21NO2","InChI=1S/C9H21NO2/c1-4-6-11-8-9-12-7-5-10(2)3/h4-9H2,1-3H3","ZLIFDEDLYLCCGA-UHFFFAOYSA-N" +"701","CCCOCCN(C)C","[R1]CN(C)CCOCCC[R2]","131.219","131.131014164","1.01","9","0","2","0","5","12.47","C7H17NO","InChI=1S/C7H17NO/c1-4-6-9-7-5-8(2)3/h4-7H2,1-3H3","DARJCOYDJSZUAC-UHFFFAOYSA-N" +"702","CN1CCN(CCOCCOCCO)CC1","[R1]CN1CCN(CC1)CCOCCOCCO[R2]","232.324","232.178692628","-0.9","16","1","5","1","8","45.17","C11H24N2O3","InChI=1S/C11H24N2O3/c1-12-2-4-13(5-3-12)6-8-15-10-11-16-9-7-14/h14H,2-11H2,1H3","ORNJSISNUBXZAT-UHFFFAOYSA-N" +"703","CN1CCN(CCOCCOCCOCCO)CC1","[R1]CN1CCN(CC1)CCOCCOCCOCCO[R2]","276.377","276.204907376","-1.05","19","1","6","1","11","54.4","C13H28N2O4","InChI=1S/C13H28N2O4/c1-14-2-4-15(5-3-14)6-8-17-10-12-19-13-11-18-9-7-16/h16H,2-13H2,1H3","AHDKSJCZGIBPOH-UHFFFAOYSA-N" +"704","CN1CCN(CC2CCNCC2)CC1","[R1]CN1CCN(CC1)CC2CCN(CC2)[R2]","197.326","197.189197736","0.39","14","2","3","1","2","18.51","C11H23N3","InChI=1S/C11H23N3/c1-13-6-8-14(9-7-13)10-11-2-4-12-5-3-11/h11-12H,2-10H2,1H3","MIRBDUREIHMEMK-UHFFFAOYSA-N" +"705","CCOCCO","[R1]CCOCCO[R2]","90.122","90.06807956","-0.24","6","0","2","1","3","29.46","C4H10O2","InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3","ZNQVEEAIQZEUHB-UHFFFAOYSA-N" +"706","CN1CCN(CC2CCC(O)CC2)CC1","[R1]CN1CCN(CC1)CC2CCC(CC2)O[R2]","212.337","212.188863388","0.92","15","2","3","1","2","26.71","C12H24N2O","InChI=1S/C12H24N2O/c1-13-6-8-14(9-7-13)10-11-2-4-12(15)5-3-11/h11-12,15H,2-10H2,1H3","ARPHSRLZPCLRNY-UHFFFAOYSA-N" +"707","COCCCOCCO","[R1]OCCOCCCOC[R2]","134.175","134.094294308","-0.4","9","0","3","1","6","38.69","C6H14O3","InChI=1S/C6H14O3/c1-8-4-2-5-9-6-3-7/h7H,2-6H2,1H3","YYIOSNBPOLUPST-UHFFFAOYSA-N" +"708","COCCCOCCCO","[R1]OCCCOCCCOC[R2]","148.202","148.109944372","-0.04","10","0","3","1","7","38.69","C7H16O3","InChI=1S/C7H16O3/c1-9-5-3-7-10-6-2-4-8/h8H,2-7H2,1H3","QCAHUFWKIQLBNB-UHFFFAOYSA-N" +"709","COCCOCCC(F)(F)CCO","[R1]OCCC(CCOCCOC[R2])(F)F","198.209","198.106750812","0.63","13","0","3","1","8","38.69","C8H16F2O3","InChI=1S/C8H16F2O3/c1-12-6-7-13-5-3-8(9,10)2-4-11/h11H,2-7H2,1H3","YSHKLLQWEMCYRM-UHFFFAOYSA-N" +"710","COCCOCCCCCO","[R1]OCCCCCOCCOC[R2]","162.229","162.125594436","0.32","11","0","3","1","8","38.69","C8H18O3","InChI=1S/C8H18O3/c1-10-7-8-11-6-4-2-3-5-9/h9H,2-8H2,1H3","NTXQMKIQPXFSAA-UHFFFAOYSA-N" +"711","COCCOCCOCCOCCN(C)C(=O)CCN","[R1]NCCC(=O)N(C)CCOCCOCCOCCOC[R2]","292.376","292.199821996","-1.87","20","0","6","1","14","83.25","C13H28N2O5","InChI=1S/C13H28N2O5/c1-15(13(16)3-4-14)5-6-18-9-10-20-12-11-19-8-7-17-2/h3-12,14H2,1-2H3","DEPUURDOWPFPKV-UHFFFAOYSA-N" +"712","COCCOCCOCCOCCOCCN(C)C(=O)CCN","[R1]NCCC(=O)N(C)CCOCCOCCOCCOCCOC[R2]","336.429","336.226036744","-2.02","23","0","7","1","17","92.48","C15H32N2O6","InChI=1S/C15H32N2O6/c1-17(15(18)3-4-16)5-6-20-9-10-22-13-14-23-12-11-21-8-7-19-2/h3-14,16H2,1-2H3","QSEIYFPGGDEASH-UHFFFAOYSA-N" +"713","CCOCCOCCOCCN(C)C(=O)CCN","[R1]NCCC(=O)N(C)CCOCCOCCOCC[R2]","262.35","262.189257312","-1.36","18","0","5","1","12","74.02","C12H26N2O4","InChI=1S/C12H26N2O4/c1-3-16-8-9-18-11-10-17-7-6-14(2)12(15)4-5-13/h3-11,13H2,1-2H3","JAPQVSRYVVVHLP-UHFFFAOYSA-N" +"714","CN(CCOCCOCCOCCOCCO)C(=O)CCN","[R1]NCCC(=O)N(C)CCOCCOCCOCCOCCO[R2]","322.402","322.21038668","-2.56","22","0","7","2","16","103.48","C14H30N2O6","InChI=1S/C14H30N2O6/c1-16(14(18)2-3-15)4-6-19-8-10-21-12-13-22-11-9-20-7-5-17/h17H,2-13,15H2,1H3","FWQUOUJESIJPDG-UHFFFAOYSA-N" +"715","CCNC(=O)CC=O","[R1]C(=O)CC(=O)NCC[R2]","115.132","115.063328528","-0.46","8","0","2","1","3","46.17","C5H9NO2","InChI=1S/C5H9NO2/c1-2-6-5(8)3-4-7/h4H,2-3H2,1H3,(H,6,8)","CNSQBBYLYQXGGP-UHFFFAOYSA-N" +"716","CCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCC[R2]","129.159","129.078978592","0.07","9","0","2","1","4","46.17","C6H11NO2","InChI=1S/C6H11NO2/c1-2-4-7-6(9)3-5-8/h5H,2-4H2,1H3,(H,7,9)","DWERFNSKTADUGD-UHFFFAOYSA-N" +"717","CCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCC[R2]","143.186","143.094628656","0.42","10","0","2","1","5","46.17","C7H13NO2","InChI=1S/C7H13NO2/c1-2-3-5-8-7(10)4-6-9/h6H,2-5H2,1H3,(H,8,10)","PVWAVSAIGBNVEN-UHFFFAOYSA-N" +"718","CCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCC[R2]","157.213","157.11027872","0.96","11","0","2","1","6","46.17","C8H15NO2","InChI=1S/C8H15NO2/c1-2-3-4-6-9-8(11)5-7-10/h7H,2-6H2,1H3,(H,9,11)","ITVQKZMUSBWQBQ-UHFFFAOYSA-N" +"719","CCCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCCC[R2]","171.24","171.125928784","1.51","12","0","2","1","7","46.17","C9H17NO2","InChI=1S/C9H17NO2/c1-2-3-4-5-7-10-9(12)6-8-11/h8H,2-7H2,1H3,(H,10,12)","AUSHRFGMUIXPMZ-UHFFFAOYSA-N" +"720","CCCCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCCCC[R2]","185.267","185.141578848","2.05","13","0","2","1","8","46.17","C10H19NO2","InChI=1S/C10H19NO2/c1-2-3-4-5-6-8-11-10(13)7-9-12/h9H,2-8H2,1H3,(H,11,13)","ZILMYZIAGQKVFP-UHFFFAOYSA-N" +"721","CCCCCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCCCCC[R2]","199.294","199.157228912","2.59","14","0","2","1","9","46.17","C11H21NO2","InChI=1S/C11H21NO2/c1-2-3-4-5-6-7-9-12-11(14)8-10-13/h10H,2-9H2,1H3,(H,12,14)","SNNNCFJLPODPQU-UHFFFAOYSA-N" +"722","CCCCCCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCCCCCC[R2]","213.321","213.172878976","3.13","15","0","2","1","10","46.17","C12H23NO2","InChI=1S/C12H23NO2/c1-2-3-4-5-6-7-8-10-13-12(15)9-11-14/h11H,2-10H2,1H3,(H,13,15)","QWMZZSBBFSTZQM-UHFFFAOYSA-N" +"723","CCCCCCCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCCCCCCC[R2]","227.348","227.18852904","3.67","16","0","2","1","11","46.17","C13H25NO2","InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-9-11-14-13(16)10-12-15/h12H,2-11H2,1H3,(H,14,16)","TWAZOSXOKOSESD-UHFFFAOYSA-N" +"724","CCCCCCCCCCCNC(=O)CC=O","[R1]C(=O)CC(=O)NCCCCCCCCCCC[R2]","241.375","241.204179104","4.21","17","0","2","1","12","46.17","C14H27NO2","InChI=1S/C14H27NO2/c1-2-3-4-5-6-7-8-9-10-12-15-14(17)11-13-16/h13H,2-12H2,1H3,(H,15,17)","BVGSZJINMRFREK-UHFFFAOYSA-N" +"725","CCCCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCCCC[R2]","241.375","241.204179104","3.41","17","0","2","1","12","46.17","C14H27NO2","InChI=1S/C14H27NO2/c1-2-3-4-5-6-7-8-9-12-15-14(17)11-10-13-16/h13H,2-12H2,1H3,(H,15,17)","MTRKRZOEMQQXBU-UHFFFAOYSA-N" +"726","CCCCCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCCCCC[R2]","255.402","255.219829168","3.95","18","0","2","1","13","46.17","C15H29NO2","InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-8-9-10-13-16-15(18)12-11-14-17/h14H,2-13H2,1H3,(H,16,18)","AMXCHGPKQNMCCQ-UHFFFAOYSA-N" +"727","CCCCCCCCCCCNC(=O)CCCC=O","[R1]C(=O)CCCC(=O)NCCCCCCCCCCC[R2]","269.429","269.235479232","4.31","19","0","2","1","14","46.17","C16H31NO2","InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-11-14-17-16(19)13-10-12-15-18/h15H,2-14H2,1H3,(H,17,19)","GKYGBGKPALXWAX-UHFFFAOYSA-N" +"728","COCCOCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCOCCOC[R2]","247.291","247.141972772","-1.53","17","0","5","1","12","73.86","C11H21NO5","InChI=1S/C11H21NO5/c1-15-7-8-17-10-9-16-6-4-12-11(14)3-2-5-13/h5H,2-4,6-10H2,1H3,(H,12,14)","FWZIDJPEAIKIRE-UHFFFAOYSA-N" +"729","CCOCCOCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCOCCOCC[R2]","261.318","261.157622836","-1.17","18","0","5","1","13","73.86","C12H23NO5","InChI=1S/C12H23NO5/c1-2-16-8-9-18-11-10-17-7-5-13-12(15)4-3-6-14/h6H,2-5,7-11H2,1H3,(H,13,15)","LGBVNQAEIUSEGZ-UHFFFAOYSA-N" +"730","CCOCCOCCOCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCOCCOCCOCC[R2]","305.371","305.183837584","-1.32","21","0","6","1","16","83.09","C14H27NO6","InChI=1S/C14H27NO6/c1-2-18-8-9-20-12-13-21-11-10-19-7-5-15-14(17)4-3-6-16/h6H,2-5,7-13H2,1H3,(H,15,17)","LVWSUIJNUPKSOQ-UHFFFAOYSA-N" +"731","CCCCCCCCCCN1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)CCCCCCCCCC[R2]","268.445","268.251463644","4.11","19","1","3","0","11","23.55","C16H32N2O","InChI=1S/C16H32N2O/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)15-16-19/h16H,2-15H2,1H3","NEDMKGHXZIHEOA-UHFFFAOYSA-N" +"732","CCCCCCCCCCCN1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)CCCCCCCCCCC[R2]","282.472","282.267113708","4.65","20","1","3","0","12","23.55","C17H34N2O","InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-9-10-11-18-12-14-19(15-13-18)16-17-20/h17H,2-16H2,1H3","NGHBSVFOXOQHEK-UHFFFAOYSA-N" +"733","CCCCCCCCN1CCN(C(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)N1CCN(CC1)CCCCCCCC[R2]","282.428","282.2307282","2.32","20","1","3","0","10","40.62","C16H30N2O2","InChI=1S/C16H30N2O2/c1-2-3-4-5-6-7-10-17-11-13-18(14-12-17)16(20)9-8-15-19/h15H,2-14H2,1H3","QKQKJQVNDQREQU-UHFFFAOYSA-N" +"734","CCCCCCCCCN1CCN(C(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)N1CCN(CC1)CCCCCCCCC[R2]","296.455","296.246378264","2.86","21","1","3","0","11","40.62","C17H32N2O2","InChI=1S/C17H32N2O2/c1-2-3-4-5-6-7-8-11-18-12-14-19(15-13-18)17(21)10-9-16-20/h16H,2-15H2,1H3","FCGQTZDAHVECBX-UHFFFAOYSA-N" +"735","CCCCCCCOC1=CC=C(NC(=O)CCC=O)C=C1","[R1]C(=O)CCC(=O)NC1=CC=C(C=C1)OCCCCCCC[R2]","291.391","291.18344366","3.31","21","1","3","1","11","55.4","C17H25NO3","InChI=1S/C17H25NO3/c1-2-3-4-5-6-14-21-16-11-9-15(10-12-16)18-17(20)8-7-13-19/h9-13H,2-8,14H2,1H3,(H,18,20)","QNXNMFGSQVNMIC-UHFFFAOYSA-N" +"736","CCCCN1CCN(CCCCNC(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)NCCCCN1CCN(CC1)CCCC[R2]","297.443","297.241627232","0.72","21","1","4","1","11","52.65","C16H31N3O2","InChI=1S/C16H31N3O2/c1-2-3-9-18-11-13-19(14-12-18)10-5-4-8-17-16(21)7-6-15-20/h15H,2-14H2,1H3,(H,17,21)","GPIIUCXHISRUGD-UHFFFAOYSA-N" +"737","CCOCCOCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCOCCOCC[R2]","228.252","228.122240372","-1.1","16","1","6","1","8","92.26","C9H16N4O3","InChI=1S/C9H16N4O3/c1-2-15-5-6-16-4-3-13-7-8(9(10)14)11-12-13/h7H,2-6H2,1H3,(H2,10,14)","VIPMOOADDACLIH-UHFFFAOYSA-N" +"738","CCOC1=CC=C(/N=N/C2=CC=C(C=O)C=C2)C=C1","[R1]CCOC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)C(=O)[R2]","254.289","254.105527688","3.5","19","2","4","0","5","51.02","C15H14N2O2","InChI=1S/C15H14N2O2/c1-2-19-15-9-7-14(8-10-15)17-16-13-5-3-12(11-18)4-6-13/h3-11H,2H2,1H3/b17-16+","YDVIPWQIWQDCOL-WUKNDPDISA-N" +"739","CCCOC1=CC=C(/N=N/C2=CC=C(C=O)C=C2)C=C1","[R1]CCCOC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)C(=O)[R2]","268.316","268.121177752","4.03","20","2","4","0","6","51.02","C16H16N2O2","InChI=1S/C16H16N2O2/c1-2-11-20-16-9-7-15(8-10-16)18-17-14-5-3-13(12-19)4-6-14/h3-10,12H,2,11H2,1H3/b18-17+","BNAYKHHBJGUGEU-ISLYRVAYSA-N" +"740","CCCCOC1=CC=C(/N=N/C2=CC=C(C=O)C=C2)C=C1","[R1]CCCCOC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)C(=O)[R2]","282.343","282.136827816","4.38","21","2","4","0","7","51.02","C17H18N2O2","InChI=1S/C17H18N2O2/c1-2-3-12-21-17-10-8-16(9-11-17)19-18-15-6-4-14(13-20)5-7-15/h4-11,13H,2-3,12H2,1H3/b19-18+","FWBXPKPOECYWPJ-VHEBQXMUSA-N" +"741","CCCCCOC1=CC=C(/N=N/C2=CC=C(C=O)C=C2)C=C1","[R1]CCCCCOC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)C(=O)[R2]","296.37","296.15247788","4.92","22","2","4","0","8","51.02","C18H20N2O2","InChI=1S/C18H20N2O2/c1-2-3-4-13-22-18-11-9-17(10-12-18)20-19-16-7-5-15(14-21)6-8-16/h5-12,14H,2-4,13H2,1H3/b20-19+","SHUJZLJCZICRKA-FMQUCBEESA-N" +"742","CCCCCCOC1=CC=C(/N=N/C2=CC=C(C=O)C=C2)C=C1","[R1]CCCCCCOC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)C(=O)[R2]","310.397","310.168127944","5.47","23","2","4","0","9","51.02","C19H22N2O2","InChI=1S/C19H22N2O2/c1-2-3-4-5-14-23-19-12-10-18(11-13-19)21-20-17-8-6-16(15-22)7-9-17/h6-13,15H,2-5,14H2,1H3/b21-20+","WSUPCNHPNYJESO-QZQOTICOSA-N" +"743","O=CC1=CC(F)=C(/N=N/C2=C(F)C=CC=C2F)C(F)=C1","[R1]C(=O)C1=CC(=C(C(=C1)F)/N=N/C2=C(C=C(C=C2F)[R2])F)F","282.196","282.041625692","3.56","20","2","3","0","3","41.79","C13H6F4N2O","InChI=1S/C13H6F4N2O/c14-8-2-1-3-9(15)12(8)18-19-13-10(16)4-7(6-20)5-11(13)17/h1-6H/b19-18+","PUDWNQLFAIUHLK-VHEBQXMUSA-N" +"744","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCN","[R1]NCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","282.3","282.132805056","0.9","20","1","7","3","8","119.02","C12H18N4O4","InChI=1S/C12H18N4O4/c1-18-9-5-8(16-14)6-10(19-2)12(9)20-7-11(17)15-4-3-13/h5-6,14H,3-4,7,13H2,1-2H3,(H,15,17)","RNABUUZQSVDBHF-UHFFFAOYSA-N" +"745","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCN","[R1]NCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","296.327","296.14845512","1.26","21","1","7","3","9","119.02","C13H20N4O4","InChI=1S/C13H20N4O4/c1-19-10-6-9(17-15)7-11(20-2)13(10)21-8-12(18)16-5-3-4-14/h6-7,15H,3-5,8,14H2,1-2H3,(H,16,18)","WKQAPJVXMOPDAF-UHFFFAOYSA-N" +"746","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCCN","[R1]NCCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","310.354","310.164105184","1.61","22","1","7","3","10","119.02","C14H22N4O4","InChI=1S/C14H22N4O4/c1-20-11-7-10(18-16)8-12(21-2)14(11)22-9-13(19)17-6-4-3-5-15/h7-8,16H,3-6,9,15H2,1-2H3,(H,17,19)","JHZPHMRQFKRVGR-UHFFFAOYSA-N" +"747","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCCCN","[R1]NCCCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","324.381","324.179755248","1.97","23","1","7","3","11","119.02","C15H24N4O4","InChI=1S/C15H24N4O4/c1-21-12-8-11(19-17)9-13(22-2)15(12)23-10-14(20)18-7-5-3-4-6-16/h8-9,17H,3-7,10,16H2,1-2H3,(H,18,20)","IRWQAIBTQBIVLP-UHFFFAOYSA-N" +"748","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCCCCN","[R1]NCCCCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","338.408","338.195405312","2.33","24","1","7","3","12","119.02","C16H26N4O4","InChI=1S/C16H26N4O4/c1-22-13-9-12(20-18)10-14(23-2)16(13)24-11-15(21)19-8-6-4-3-5-7-17/h9-10,18H,3-8,11,17H2,1-2H3,(H,19,21)","XSDKMNILSJTBHK-UHFFFAOYSA-N" +"749","N=NC1=CC=C(OCC(=O)NCCN)C=C1","[R1]NCCNC(=O)COC1=CC=C(C=C1)/N=N/[R2]","222.248","222.111675688","0.96","16","1","5","3","6","100.56","C10H14N4O2","InChI=1S/C10H14N4O2/c11-5-6-13-10(15)7-16-9-3-1-8(14-12)2-4-9/h1-4,12H,5-7,11H2,(H,13,15)","XHJWSVKSIDOIIN-UHFFFAOYSA-N" +"750","N=NC1=CC=C(OCC(=O)NCCCCN)C=C1","[R1]NCCCCNC(=O)COC1=CC=C(C=C1)/N=N/[R2]","250.302","250.142975816","1.67","18","1","5","3","8","100.56","C12H18N4O2","InChI=1S/C12H18N4O2/c13-7-1-2-8-15-12(17)9-18-11-5-3-10(16-14)4-6-11/h3-6,14H,1-2,7-9,13H2,(H,15,17)","COEAFSFRZAIQIX-UHFFFAOYSA-N" +"751","N=NC1=CC=C(OCC(=O)NCCCCCCN)C=C1","[R1]NCCCCCCNC(=O)COC1=CC=C(C=C1)/N=N/[R2]","278.356","278.174275944","2.38","20","1","5","3","10","100.56","C14H22N4O2","InChI=1S/C14H22N4O2/c15-9-3-1-2-4-10-17-14(19)11-20-13-7-5-12(18-16)6-8-13/h5-8,16H,1-4,9-11,15H2,(H,17,19)","ZSZVDUURTJZCJL-UHFFFAOYSA-N" +"752","NC1=CC=C(/N=N/C2=CC=C(NC(=O)CO)C=C2)C=C1","[R1]NC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)NC(=O)CO[R2]","270.292","270.111675688","1.54","20","2","5","3","4","100.07","C14H14N4O2","InChI=1S/C14H14N4O2/c15-10-1-3-12(4-2-10)17-18-13-7-5-11(6-8-13)16-14(20)9-19/h1-8,19H,9,15H2,(H,16,20)/b18-17+","DMSNNDSZXSHGHL-ISLYRVAYSA-N" +"753","NCC1=CC=C(/N=N/C2=CC=C(NC(=O)CO)C=C2)C=C1","[R1]NCC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)NC(=O)CO[R2]","284.319","284.127325752","1.08","21","2","5","3","5","100.07","C15H16N4O2","InChI=1S/C15H16N4O2/c16-9-11-1-3-13(4-2-11)18-19-14-7-5-12(6-8-14)17-15(21)10-20/h1-8,20H,9-10,16H2,(H,17,21)/b19-18+","VWXHUHBUMINWMB-VHEBQXMUSA-N" +"754","NCCC1=CC=C(/N=N/C2=CC=C(NC(=O)CO)C=C2)C=C1","[R1]NCCC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)NC(=O)CO[R2]","298.346","298.142975816","1.54","22","2","5","3","6","100.07","C16H18N4O2","InChI=1S/C16H18N4O2/c17-10-9-12-1-3-14(4-2-12)19-20-15-7-5-13(6-8-15)18-16(22)11-21/h1-8,21H,9-11,17H2,(H,18,22)/b20-19+","DVMAQNQLRXSAKX-FMQUCBEESA-N" +"755","NC1=CC=C2/N=N\C3=CC=C(NC(=O)CO)C=C3CCC2=C1","[R1]NC1=CC2=C(C=C1)/N=N\C3=C(CC2)C=C(C=C3)NC(=O)CO[R2]","296.33","296.127325752","1.83","22","3","5","3","2","100.07","C16H16N4O2","InChI=1S/C16H16N4O2/c17-12-3-5-14-10(7-12)1-2-11-8-13(18-16(22)9-21)4-6-15(11)20-19-14/h3-8,21H,1-2,9,17H2,(H,18,22)/b20-19-","JXQSKOZOEWNFBG-VXPUYCOJSA-N" +"756","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCNC(=O)CO","[R1]OCC(=O)NCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","354.363","354.153934424","0.86","25","1","8","4","11","142.33","C15H22N4O6","InChI=1S/C15H22N4O6/c1-23-11-6-10(19-16)7-12(24-2)15(11)25-9-14(22)18-5-3-4-17-13(21)8-20/h6-7,16,20H,3-5,8-9H2,1-2H3,(H,17,21)(H,18,22)","AEPAXJWFDYSIPS-UHFFFAOYSA-N" +"757","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCCNC(=O)CO","[R1]OCC(=O)NCCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","368.39","368.169584488","1.21","26","1","8","4","12","142.33","C16H24N4O6","InChI=1S/C16H24N4O6/c1-24-12-7-11(20-17)8-13(25-2)16(12)26-10-15(23)19-6-4-3-5-18-14(22)9-21/h7-8,17,21H,3-6,9-10H2,1-2H3,(H,18,22)(H,19,23)","CGFSXBHORDYMJF-UHFFFAOYSA-N" +"758","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCCCNC(=O)CO","[R1]OCC(=O)NCCCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","382.417","382.185234552","1.57","27","1","8","4","13","142.33","C17H26N4O6","InChI=1S/C17H26N4O6/c1-25-13-8-12(21-18)9-14(26-2)17(13)27-11-16(24)20-7-5-3-4-6-19-15(23)10-22/h8-9,18,22H,3-7,10-11H2,1-2H3,(H,19,23)(H,20,24)","OWNVBRBRJYRFNI-UHFFFAOYSA-N" +"759","COC1=CC(N=N)=CC(OC)=C1OCC(=O)NCCCCCCNC(=O)CO","[R1]OCC(=O)NCCCCCCNC(=O)COC1=C(C=C(C=C1OC)/N=N/[R2])OC","396.444","396.200884616","1.93","28","1","8","4","14","142.33","C18H28N4O6","InChI=1S/C18H28N4O6/c1-26-14-9-13(22-19)10-15(27-2)18(14)28-12-17(25)21-8-6-4-3-5-7-20-16(24)11-23/h9-10,19,23H,3-8,11-12H2,1-2H3,(H,20,24)(H,21,25)","GGJJUCQIRZLBFH-UHFFFAOYSA-N" +"760","N=NC1=CC=C(OCC(=O)NCCNC(=O)CO)C=C1","[R1]OCC(=O)NCCNC(=O)COC1=CC=C(C=C1)/N=N/[R2]","280.284","280.117154992","0.56","20","1","6","4","8","123.87","C12H16N4O4","InChI=1S/C12H16N4O4/c13-16-9-1-3-10(4-2-9)20-8-12(19)15-6-5-14-11(18)7-17/h1-4,13,17H,5-8H2,(H,14,18)(H,15,19)","LASZCECNYCYBSH-UHFFFAOYSA-N" +"761","O=C(CO)NC1=CC=C(/N=N/C2=CC=C(NC(=O)CO)C=C2)C=C1","[R1]OCC(=O)NC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)NC(=O)CO[R2]","328.328","328.117154992","0.74","24","2","6","4","6","123.38","C16H16N4O4","InChI=1S/C16H16N4O4/c21-9-15(23)17-11-1-5-13(6-2-11)19-20-14-7-3-12(4-8-14)18-16(24)10-22/h1-8,21-22H,9-10H2,(H,17,23)(H,18,24)/b20-19+","YPEPEJYZIWQRAF-FMQUCBEESA-N" +"762","CCOCCOC[C@@H](N)COCCOCCOC","[R1]N[C@H](COCCOCC[R2])COCCOCCOC[R2]","265.35","265.188922964","-1.02","18","0","6","1","14","72.17","C12H27NO5","InChI=1S/C12H27NO5/c1-3-15-6-8-17-10-12(13)11-18-9-7-16-5-4-14-2/h12H,3-11,13H2,1-2H3/t12-/m1/s1","DTGQDSGUKRYWTK-GFCCVEGCSA-N" +"763","CCOC[C@@H](N)COCCOCCOC","[R1]N[C@H](COCC[R2])COCCOCCOC[R2]","221.297","221.162708216","-0.87","15","0","5","1","11","62.94","C10H23NO4","InChI=1S/C10H23NO4/c1-3-13-8-10(11)9-15-7-6-14-5-4-12-2/h10H,3-9,11H2,1-2H3/t10-/m1/s1","NVMIASBFGXTRPT-SNVBAGLBSA-N" +"764","CCOCC=O","[R1]CCOCC(=O)[R2]","88.106","88.052429496","-0.02","6","0","2","0","3","26.3","C4H8O2","InChI=1S/C4H8O2/c1-2-6-4-3-5/h3H,2,4H2,1H3","IAHZBRPNDIVNNR-UHFFFAOYSA-N" +"765","CC(=O)NCCOCCOCCOCCNC(=O)CO","[R1]CC(=O)NCCOCCOCCOCCNC(=O)CO[R2]","292.332","292.163436488","-2.24","20","0","6","3","13","106.12","C12H24N2O6","InChI=1S/C12H24N2O6/c1-11(16)13-2-4-18-6-8-20-9-7-19-5-3-14-12(17)10-15/h15H,2-10H2,1H3,(H,13,16)(H,14,17)","NILXGSCJCWYLAE-UHFFFAOYSA-N" +"766","OCCOCCOCCOCCO","[R1]OCCOCCOCCOCCO[R2]","194.227","194.115423676","-1.58","13","0","5","2","10","68.15","C8H18O5","InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2","UWHCKJMYHZGTIT-UHFFFAOYSA-N" +"767","COCCCOCCCCO","[R1]OCCCCOCCCOC[R2]","162.229","162.125594436","0.32","11","0","3","1","8","38.69","C8H18O3","InChI=1S/C8H18O3/c1-10-6-4-8-11-7-3-2-5-9/h9H,2-8H2,1H3","GBDXTMUABRNWDV-UHFFFAOYSA-N" +"768","COCC(F)(F)C(F)(F)C(F)(F)COCCCO","[R1]OCCCOCC(C(C(COC[R2])(F)F)(F)F)(F)F","284.196","284.084713628","1.62","18","0","3","1","9","38.69","C9H14F6O3","InChI=1S/C9H14F6O3/c1-17-5-7(10,11)9(14,15)8(12,13)6-18-4-2-3-16/h16H,2-6H2,1H3","ISUXYHDVHYAOMT-UHFFFAOYSA-N" +"769","COCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCOC[R2]","166.22","166.099379688","2.1","12","1","2","0","5","18.46","C10H14O2","InChI=1S/C10H14O2/c1-11-8-5-9-12-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3","BNBJSIGRGDMPEZ-UHFFFAOYSA-N" +"770","COCC(F)(F)COC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCC(COC[R2])(F)F","202.2","202.080536064","2.42","14","1","2","0","5","18.46","C10H12F2O2","InChI=1S/C10H12F2O2/c1-13-7-10(11,12)8-14-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3","BMXMKJYJQLCFHV-UHFFFAOYSA-N" +"771","COCCCOCC(F)(F)C(F)(F)CO","[R1]OCC(C(COCCCOC[R2])(F)F)(F)F","234.189","234.087907188","0.95","15","0","3","1","8","38.69","C8H14F4O3","InChI=1S/C8H14F4O3/c1-14-3-2-4-15-6-8(11,12)7(9,10)5-13/h13H,2-6H2,1H3","FFHMJFWIMUIENX-UHFFFAOYSA-N" +"772","COCCOCCO","[R1]OCCOCCOC[R2]","120.148","120.078644244","-0.75","8","0","3","1","5","38.69","C5H12O3","InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3","SBASXUCJHJRPEV-UHFFFAOYSA-N" +"773","COCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOC[R2]","252.307","252.157288488","-1.2","17","0","6","1","14","66.38","C11H24O6","InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3","SLNYBUIEAMRFSZ-UHFFFAOYSA-N" +"774","O[C@H]1C[C@H](OCCCN2CCNCC2)C1","[R1]O[C@H]1C[C@@H](C1)OCCCN2CCN(CC2)[R2]","214.309","214.168127944","-0.25","15","2","4","2","5","44.73","C11H22N2O2","InChI=1S/C11H22N2O2/c14-10-8-11(9-10)15-7-1-4-13-5-2-12-3-6-13/h10-12,14H,1-9H2/t10-,11-","SELCIEUYJJJDSH-XYPYZODXSA-N" +"775","CN1CCN(CCN2CCC(O[C@H]3C[C@H](O)C3)CC2)CC1","[R1]O[C@H]1C[C@@H](C1)OC2CCN(CC2)CCN3CCN(CC3)C[R2]","297.443","297.241627232","0.46","21","3","5","1","5","39.18","C16H31N3O2","InChI=1S/C16H31N3O2/c1-17-6-8-19(9-7-17)11-10-18-4-2-15(3-5-18)21-16-12-14(20)13-16/h14-16,20H,2-13H2,1H3/t14-,16-","LCUANHCLPFXWJR-KOMQPUFPSA-N" +"776","O=CC1CNC1","[R1]C(=O)C1CN(C1)[R2]","85.106","85.052763844","-0.96","6","1","2","1","1","29.1","C4H7NO","InChI=1S/C4H7NO/c6-3-4-1-5-2-4/h3-5H,1-2H2","ZWNNNSPVWRKCKH-UHFFFAOYSA-N" +"777","CCCCOCCCOC","[R1]CCCCOCCCOC[R2]","146.23","146.130679816","1.54","10","0","2","0","7","18.46","C8H18O2","InChI=1S/C8H18O2/c1-3-4-7-10-8-5-6-9-2/h3-8H2,1-2H3","SYQZZZDASGVPDV-UHFFFAOYSA-N" +"778","COCCCOCCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCCOCCCOC[R2]","238.327","238.156894564","2.67","17","1","3","0","10","27.69","C14H22O3","InChI=1S/C14H22O3/c1-15-10-7-12-16-11-5-6-13-17-14-8-3-2-4-9-14/h2-4,8-9H,5-7,10-13H2,1H3","LIGUZNOMUTYXPY-UHFFFAOYSA-N" +"779","NCCOCCOCCOCCNC(=O)C1=CC=CC=C1","[R1]NCCOCCOCCOCCNC(=O)C1=CC=C(C=C1)[R2]","296.367","296.173607248","-0.18","21","1","5","2","12","82.81","C15H24N2O4","InChI=1S/C15H24N2O4/c16-6-8-19-10-12-21-13-11-20-9-7-17-15(18)14-4-2-1-3-5-14/h1-5H,6-13,16H2,(H,17,18)","ZLCYMSYYWWTFHW-UHFFFAOYSA-N" +"780","NCCCNC(=O)C1=CC=CC=C1","[R1]NCCCNC(=O)C1=CC=C(C=C1)[R2]","178.235","178.110613068","0.62","13","1","2","2","4","55.12","C10H14N2O","InChI=1S/C10H14N2O/c11-7-4-8-12-10(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,11H2,(H,12,13)","AOGPUGLWMPUQQZ-UHFFFAOYSA-N" +"781","CCOCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCOCC[R2]","211.265","211.132076784","-0.07","15","1","5","0","8","57.01","C10H17N3O2","InChI=1S/C10H17N3O2/c1-2-15-8-6-13-9-10(11-12-13)5-3-4-7-14/h7,9H,2-6,8H2,1H3","ZYVQFJBCPSQGOQ-UHFFFAOYSA-N" +"782","CCOCCOCCOCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCOCCOCCOCC[R2]","299.371","299.18450628","-0.37","21","1","7","0","14","75.47","C14H25N3O4","InChI=1S/C14H25N3O4/c1-2-19-9-10-21-12-11-20-8-6-17-13-14(15-16-17)5-3-4-7-18/h7,13H,2-6,8-12H2,1H3","MEJIFLPNQOXNNA-UHFFFAOYSA-N" +"783","CCOCCOCCOCCOCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","343.424","343.210721028","-0.51","24","1","8","0","17","84.7","C16H29N3O5","InChI=1S/C16H29N3O5/c1-2-21-9-10-23-13-14-24-12-11-22-8-6-19-15-16(17-18-19)5-3-4-7-20/h7,15H,2-6,8-14H2,1H3","QVHKCQSQAQUGIM-UHFFFAOYSA-N" +"784","CCN1C=C(CCCC(N)=O)N=N1","[R1]NC(=O)CCCC1=CN(N=N1)CC[R2]","182.227","182.116761068","-0.51","13","1","4","1","5","73.8","C8H14N4O","InChI=1S/C8H14N4O/c1-2-12-6-7(10-11-12)4-3-5-8(9)13/h6H,2-5H2,1H3,(H2,9,13)","LTHPNMAUFSSHHQ-UHFFFAOYSA-N" +"785","CCOCCOCCOCCNC(=O)C1=CC=CC=C1","[R1]CCOCCOCCOCCNC(=O)C1=CC=C(C=C1)[R2]","281.352","281.162708216","1.12","20","1","4","1","11","56.79","C15H23NO4","InChI=1S/C15H23NO4/c1-2-18-10-11-20-13-12-19-9-8-16-15(17)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,16,17)","JMCBUBRKTCPJBA-UHFFFAOYSA-N" +"786","CCCNC(=O)C1=CC=CC=C1","[R1]CCCNC(=O)C1=CC=C(C=C1)[R2]","163.22","163.099714036","2.09","12","1","1","1","3","29.1","C10H13NO","InChI=1S/C10H13NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)","DYZWXBMTHNHXML-UHFFFAOYSA-N" +"787","CCCCNC=O","[R1]CCCCNC(=O)[R2]","101.149","101.084063972","1.39","7","0","1","1","4","29.1","C5H11NO","InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)","QQGNLKJAIVSNCO-UHFFFAOYSA-N" +"788","CCOCCOCCNC=O","[R1]CCOCCOCCNC(=O)[R2]","161.201","161.10519334","0.21","11","0","3","1","8","47.56","C7H15NO3","InChI=1S/C7H15NO3/c1-2-10-5-6-11-4-3-8-7-9/h7H,2-6H2,1H3,(H,8,9)","RNWZJESYGONOHW-UHFFFAOYSA-N" +"789","CCCCC1=CN(CCCC(=O)NCCOCCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCCOCCOCC[R2]","326.441","326.23179082","1.03","23","1","6","1","14","78.27","C16H30N4O3","InChI=1S/C16H30N4O3/c1-3-5-7-15-14-20(19-18-15)10-6-8-16(21)17-9-11-23-13-12-22-4-2/h14H,3-13H2,1-2H3,(H,17,21)","HQCOXSCMVZOVSI-UHFFFAOYSA-N" +"790","CCCCC1=CN(CCCC(=O)NCCOCCOCCNC=O)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCCOCCOCCNC(=O)[R2]","369.466","369.237604472","0.58","26","1","7","2","17","107.37","C17H31N5O4","InChI=1S/C17H31N5O4/c1-2-3-5-16-14-22(21-20-16)9-4-6-17(24)19-8-11-26-13-12-25-10-7-18-15-23/h14-15H,2-13H2,1H3,(H,18,23)(H,19,24)","FCVBQIQYHKPARL-UHFFFAOYSA-N" +"791","CCCCCCNC(=O)CCCN1C=C(CCCC)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCCCCCC[R2]","294.443","294.24196158","3.29","21","1","4","1","12","59.81","C16H30N4O","InChI=1S/C16H30N4O/c1-3-5-7-8-12-17-16(21)11-9-13-20-14-15(18-19-20)10-6-4-2/h14H,3-13H2,1-2H3,(H,17,21)","SNHQLNFPKZVGOE-UHFFFAOYSA-N" +"792","CCCCCNC(=O)CCCN1C=C(CCCC)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCCCCC[R2]","280.416","280.226311516","2.75","20","1","4","1","11","59.81","C15H28N4O","InChI=1S/C15H28N4O/c1-3-5-7-11-16-15(20)10-8-12-19-13-14(17-18-19)9-6-4-2/h13H,3-12H2,1-2H3,(H,16,20)","NHRQHDZERZZKFP-UHFFFAOYSA-N" +"793","CCNC(=O)CCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCCC(=O)NCC[R2]","210.281","210.148061196","0.43","15","1","4","1","6","59.81","C10H18N4O","InChI=1S/C10H18N4O/c1-3-9-8-14(13-12-9)7-5-6-10(15)11-4-2/h8H,3-7H2,1-2H3,(H,11,15)","OYGQPLAUVYHOPP-UHFFFAOYSA-N" +"794","CCCNC(=O)CCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCCC(=O)NCCC[R2]","224.308","224.16371126","0.95","16","1","4","1","7","59.81","C11H20N4O","InChI=1S/C11H20N4O/c1-3-7-12-11(16)6-5-8-15-9-10(4-2)13-14-15/h9H,3-8H2,1-2H3,(H,12,16)","CAFZGVRRJDAZCY-UHFFFAOYSA-N" +"795","CCCNC(=O)CCCN1C=C(CCC)N=N1","[R1]CCCC1=CN(N=N1)CCCC(=O)NCCC[R2]","238.335","238.179361324","1.31","17","1","4","1","8","59.81","C12H22N4O","InChI=1S/C12H22N4O/c1-3-6-11-10-16(15-14-11)9-5-7-12(17)13-8-4-2/h10H,3-9H2,1-2H3,(H,13,17)","BQRMKTHSKNFIIL-UHFFFAOYSA-N" +"796","CCCCNC(=O)CCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCCC(=O)NCCCC[R2]","238.335","238.179361324","1.31","17","1","4","1","8","59.81","C12H22N4O","InChI=1S/C12H22N4O/c1-3-5-8-13-12(17)7-6-9-16-10-11(4-2)14-15-16/h10H,3-9H2,1-2H3,(H,13,17)","PGUUDHXNTZZKJH-UHFFFAOYSA-N" +"797","CCCCC1=CN(CCCC(=O)NCC)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCC[R2]","238.335","238.179361324","1.33","17","1","4","1","8","59.81","C12H22N4O","InChI=1S/C12H22N4O/c1-3-5-7-11-10-16(15-14-11)9-6-8-12(17)13-4-2/h10H,3-9H2,1-2H3,(H,13,17)","TVPMNLVGUJLSQE-UHFFFAOYSA-N" +"798","CCCCNC(=O)CCCN1C=C(CCC)N=N1","[R1]CCCC1=CN(N=N1)CCCC(=O)NCCCC[R2]","252.362","252.195011388","1.67","18","1","4","1","9","59.81","C13H24N4O","InChI=1S/C13H24N4O/c1-3-5-9-14-13(18)8-6-10-17-11-12(7-4-2)15-16-17/h11H,3-10H2,1-2H3,(H,14,18)","PTBBPVRGVZZYEN-UHFFFAOYSA-N" +"799","CCCCC1=CN(CCCC(=O)NCCC)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCCC[R2]","252.362","252.195011388","1.85","18","1","4","1","9","59.81","C13H24N4O","InChI=1S/C13H24N4O/c1-3-5-7-12-11-17(16-15-12)10-6-8-13(18)14-9-4-2/h11H,3-10H2,1-2H3,(H,14,18)","JEWBJEOLZTVPMD-UHFFFAOYSA-N" +"800","CCCCNC(=O)CCCN1C=C(CCCC)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)NCCCC[R2]","266.389","266.210661452","2.21","19","1","4","1","10","59.81","C14H26N4O","InChI=1S/C14H26N4O/c1-3-5-8-13-12-18(17-16-13)11-7-9-14(19)15-10-6-4-2/h12H,3-11H2,1-2H3,(H,15,19)","YJNOKWKENGTWAC-UHFFFAOYSA-N" +"801","CCCCNC(=O)[C@H](CCN1C=C(CCCC)N=N1)NC(=O)OC(C)(C)C","[R1]CCCCC1=CN(N=N1)CC[C@@H](C(=O)NCCCC[R2])NC(=O)OC(C)(C)C","381.521","381.27398998","3.05","27","1","6","2","11","98.14","C19H35N5O3","InChI=1S/C19H35N5O3/c1-6-8-10-15-14-24(23-22-15)13-11-16(17(25)20-12-9-7-2)21-18(26)27-19(3,4)5/h14,16H,6-13H2,1-5H3,(H,20,25)(H,21,26)/t16-/m0/s1","FGCATKFDSJLLTN-INIZCTEOSA-N" +"802","CCCCNC(=O)[C@@H]([NH3+])CCN1C=C(CCCC)N=N1.[Cl-]","[R1]CCCCC1=CN(N=N1)CC[C@@H](C(=O)NCCCC[R2])[NH3+].[Cl-]","317.865","317.198238196","2.2","21","1","4","2","10","87.45","C14H28ClN5O","InChI=1S/C14H27N5O.ClH/c1-3-5-7-12-11-19(18-17-12)10-8-13(15)14(20)16-9-6-4-2;/h11,13H,3-10,15H2,1-2H3,(H,16,20);1H/t13-;/m0./s1","UDEGIFBSQKBXHC-ZOWNYOTGSA-N" +"803","CCOCCOCCOCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","398.493","398.251582796","-1.27","27","0","9","1","24","94.07","C18H38O9","InChI=1S/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3","CUDPPTPIUWYGFI-UHFFFAOYSA-N" +"804","COCCOCCN","[R1]NCCOCCOC[R2]","119.164","119.094628656","-1.01","8","0","3","1","5","44.48","C5H13NO2","InChI=1S/C5H13NO2/c1-7-4-5-8-3-2-6/h2-6H2,1H3","QWCGXANSAOXRFE-UHFFFAOYSA-N" +"805","CCOCCOCCOCCC=O","[R1]CCOCCOCCOCCC(=O)[R2]","190.239","190.120509056","-0.42","13","0","4","0","10","44.76","C9H18O4","InChI=1S/C9H18O4/c1-2-11-6-7-13-9-8-12-5-3-4-10/h4H,2-3,5-9H2,1H3","AJMGGIZNAPWJIH-UHFFFAOYSA-N" +"806","CCCCOCC","[R1]CCCCOCC[R2]","102.177","102.104465068","1.7","7","0","1","0","4","9.23","C6H14O","InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3","PZHIWRCQKBBTOW-UHFFFAOYSA-N" +"807","CCCNC(=O)CCCNC(=O)CO","[R1]CCCNC(=O)CCCNC(=O)CO[R2]","202.254","202.131742436","-0.61","14","0","3","3","7","78.43","C9H18N2O3","InChI=1S/C9H18N2O3/c1-2-5-10-8(13)4-3-6-11-9(14)7-12/h12H,2-7H2,1H3,(H,10,13)(H,11,14)","SGKPVKWQAWXALE-UHFFFAOYSA-N" +"808","CCCNC(=O)CCCCCNC(=O)CO","[R1]CCCNC(=O)CCCCCNC(=O)CO[R2]","230.308","230.163042564","0.1","16","0","3","3","9","78.43","C11H22N2O3","InChI=1S/C11H22N2O3/c1-2-7-12-10(15)6-4-3-5-8-13-11(16)9-14/h14H,2-9H2,1H3,(H,12,15)(H,13,16)","MCLRTDKSPHAETG-UHFFFAOYSA-N" +"809","CCCCCNC(=O)CCCNC(=O)CO","[R1]CCCCCNC(=O)CCCNC(=O)CO[R2]","230.308","230.163042564","0.29","16","0","3","3","9","78.43","C11H22N2O3","InChI=1S/C11H22N2O3/c1-2-3-4-7-12-10(15)6-5-8-13-11(16)9-14/h14H,2-9H2,1H3,(H,12,15)(H,13,16)","GXNDLRLGVFAISP-UHFFFAOYSA-N" +"810","CCCCCNC(=O)CCCCCNC(=O)CO","[R1]CCCCCNC(=O)CCCCCNC(=O)CO[R2]","258.362","258.194342692","1","18","0","3","3","11","78.43","C13H26N2O3","InChI=1S/C13H26N2O3/c1-2-3-6-9-14-12(17)8-5-4-7-10-15-13(18)11-16/h16H,2-11H2,1H3,(H,14,17)(H,15,18)","KVEPXMCPBZBSGG-UHFFFAOYSA-N" +"811","CCCCCNC(=O)CCCNC(C)=O","[R1]CCCCCNC(=O)CCCNC(=O)C[R2]","214.309","214.168127944","0.94","15","0","2","2","8","58.2","C11H22N2O2","InChI=1S/C11H22N2O2/c1-3-4-5-8-13-11(15)7-6-9-12-10(2)14/h3-9H2,1-2H3,(H,12,14)(H,13,15)","RNRZMNLOCNEALK-UHFFFAOYSA-N" +"812","CCCCCNC(=O)CCCCCNC(C)=O","[R1]CCCCCNC(=O)CCCCCNC(=O)C[R2]","242.363","242.199428072","1.65","17","0","2","2","10","58.2","C13H26N2O2","InChI=1S/C13H26N2O2/c1-3-4-7-11-15-13(17)9-6-5-8-10-14-12(2)16/h3-11H2,1-2H3,(H,14,16)(H,15,17)","NVVTUVYYIDNSAW-UHFFFAOYSA-N" +"813","CCCCC(=O)NCC","[R1]CCCCC(=O)NCC[R2]","129.203","129.1153641","1.28","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-5-6-7(9)8-4-2/h3-6H2,1-2H3,(H,8,9)","ZOQTYYYRQHZQAR-UHFFFAOYSA-N" +"814","CCCCCCC(=O)NCC","[R1]CCCCCCC(=O)NCC[R2]","157.257","157.146664228","2.36","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-6-7-8-9(11)10-4-2/h3-8H2,1-2H3,(H,10,11)","KATPGOFDKJMROY-UHFFFAOYSA-N" +"815","CCCCCCCCC(=O)NCC","[R1]CCCCCCCCC(=O)NCC[R2]","185.311","185.177964356","3.44","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-6-7-8-9-10-11(13)12-4-2/h3-10H2,1-2H3,(H,12,13)","ACGGEROLCNXKHZ-UHFFFAOYSA-N" +"816","CCCCCCCCCC(=O)NCC","[R1]CCCCCCCCCC(=O)NCC[R2]","199.338","199.19361442","3.98","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-5-6-7-8-9-10-11-12(14)13-4-2/h3-11H2,1-2H3,(H,13,14)","VXUAXBGDCYWTME-UHFFFAOYSA-N" +"817","CCCCCCCCCCC(=O)NCC","[R1]CCCCCCCCCCC(=O)NCC[R2]","213.365","213.209264484","4.53","15","0","1","1","10","29.1","C13H27NO","InChI=1S/C13H27NO/c1-3-5-6-7-8-9-10-11-12-13(15)14-4-2/h3-12H2,1-2H3,(H,14,15)","QFZHIMKZKRGXQF-UHFFFAOYSA-N" +"818","CCCCCCCCCCCC(=O)NCC","[R1]CCCCCCCCCCCC(=O)NCC[R2]","227.392","227.224914548","5.07","16","0","1","1","11","29.1","C14H29NO","InChI=1S/C14H29NO/c1-3-5-6-7-8-9-10-11-12-13-14(16)15-4-2/h3-13H2,1-2H3,(H,15,16)","FEQGPEABBFYLNO-UHFFFAOYSA-N" +"819","CCCCCCCCCCCCC(=O)NCC","[R1]CCCCCCCCCCCCC(=O)NCC[R2]","241.419","241.240564612","5.61","17","0","1","1","12","29.1","C15H31NO","InChI=1S/C15H31NO/c1-3-5-6-7-8-9-10-11-12-13-14-15(17)16-4-2/h3-14H2,1-2H3,(H,16,17)","KNIHPOVOZDEDNP-UHFFFAOYSA-N" +"820","CCCCCCCCCCC(=O)NCCCC","[R1]CCCCCCCCCCC(=O)NCCCC[R2]","241.419","241.240564612","5.41","17","0","1","1","12","29.1","C15H31NO","InChI=1S/C15H31NO/c1-3-5-7-8-9-10-11-12-13-15(17)16-14-6-4-2/h3-14H2,1-2H3,(H,16,17)","BUXGVKFCLMHGNI-UHFFFAOYSA-N" +"821","CCCCCCCCCCC(=O)NCCCCCC","[R1]CCCCCCCCCCC(=O)NCCCCCC[R2]","269.473","269.27186474","6.49","19","0","1","1","14","29.1","C17H35NO","InChI=1S/C17H35NO/c1-3-5-7-9-10-11-12-13-15-17(19)18-16-14-8-6-4-2/h3-16H2,1-2H3,(H,18,19)","ISHXKOLGCAOECB-UHFFFAOYSA-N" +"822","CCCCCCCCCCC(=O)NCCOCC","[R1]CCCCCCCCCCC(=O)NCCOCC[R2]","257.418","257.235479232","4.38","18","0","2","1","13","38.33","C15H31NO2","InChI=1S/C15H31NO2/c1-3-5-6-7-8-9-10-11-12-15(17)16-13-14-18-4-2/h3-14H2,1-2H3,(H,16,17)","CCJAYVXOVAERAG-UHFFFAOYSA-N" +"823","CCCCCCCCCCC(=O)NCCOCCOCC","[R1]CCCCCCCCCCC(=O)NCCOCCOCC[R2]","301.471","301.26169398","4.23","21","0","3","1","16","47.56","C17H35NO3","InChI=1S/C17H35NO3/c1-3-5-6-7-8-9-10-11-12-17(19)18-13-14-21-16-15-20-4-2/h3-16H2,1-2H3,(H,18,19)","XBVSIDRSXMQSMH-UHFFFAOYSA-N" +"824","CCCCCCCCCCC(=O)NCCCOCCOCCOCCC","[R1]CCCCCCCCCCC(=O)NCCCOCCOCCOCCC[R2]","373.578","373.319208856","4.97","26","0","4","1","21","56.79","C21H43NO4","InChI=1S/C21H43NO4/c1-3-5-6-7-8-9-10-11-13-21(23)22-14-12-16-25-18-20-26-19-17-24-15-4-2/h3-20H2,1-2H3,(H,22,23)","WELVBSIIGXHCCX-UHFFFAOYSA-N" +"825","CCCCCCCCCCC(=O)NCCN","[R1]CCCCCCCCCCC(=O)NCCN[R2]","228.38","228.220163516","3.22","16","0","2","2","11","55.12","C13H28N2O","InChI=1S/C13H28N2O/c1-2-3-4-5-6-7-8-9-10-13(16)15-12-11-14/h2-12,14H2,1H3,(H,15,16)","AVSPYMHLHOTOSQ-UHFFFAOYSA-N" +"826","CCCCCCCCCCC(=O)NC","[R1]CCCCCCCCCCC(=O)NC[R2]","199.338","199.19361442","4.16","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-4-5-6-7-8-9-10-11-12(14)13-2/h3-11H2,1-2H3,(H,13,14)","MUZVJRFZJAXVBM-UHFFFAOYSA-N" +"827","CCCCCCCCCCC(=O)NCCC","[R1]CCCCCCCCCCC(=O)NCCC[R2]","227.392","227.224914548","5.05","16","0","1","1","11","29.1","C14H29NO","InChI=1S/C14H29NO/c1-3-5-6-7-8-9-10-11-12-14(16)15-13-4-2/h3-13H2,1-2H3,(H,15,16)","JAEHFCHZFQZJAC-UHFFFAOYSA-N" +"828","CCCCCCCCCCC(=O)NCCCCC","[R1]CCCCCCCCCCC(=O)NCCCCC[R2]","255.446","255.256214676","5.95","18","0","1","1","13","29.1","C16H33NO","InChI=1S/C16H33NO/c1-3-5-7-8-9-10-11-12-14-16(18)17-15-13-6-4-2/h3-15H2,1-2H3,(H,17,18)","LOTNCCWXPMLJSC-UHFFFAOYSA-N" +"829","CCC(=O)NCCOCCOC","[R1]CCC(=O)NCCOCCOC[R2]","175.228","175.120843404","-0.28","12","0","3","1","7","47.56","C8H17NO3","InChI=1S/C8H17NO3/c1-3-8(10)9-4-5-12-7-6-11-2/h3-7H2,1-2H3,(H,9,10)","GAWZLRJLUGPRSN-UHFFFAOYSA-N" +"830","CCOCCOCCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCCOCCOCC[R2]","277.361","277.188922964","-0.21","19","0","5","1","14","66.02","C13H27NO5","InChI=1S/C13H27NO5/c1-3-13(15)14-5-6-17-9-10-19-12-11-18-8-7-16-4-2/h3-12H2,1-2H3,(H,14,15)","VIPWWMOAIBUCIE-UHFFFAOYSA-N" +"831","CCC(=O)N1CCC(CN2CCNCC2)CC1","[R1]CCC(=O)N1CCC(CC1)CN2CCN(CC2)[R2]","239.363","239.19976242","0.32","17","2","3","1","3","35.58","C13H25N3O","InChI=1S/C13H25N3O/c1-2-13(17)16-7-3-12(4-8-16)11-15-9-5-14-6-10-15/h12,14H,2-11H2,1H3","BSMXDYCSRGWMMS-UHFFFAOYSA-N" +"832","CCC(=O)N1CCC(CCN2CCNCC2)CC1","[R1]CCC(=O)N1CCC(CC1)CCN2CCN(CC2)[R2]","253.39","253.215412484","0.68","18","2","3","1","4","35.58","C14H27N3O","InChI=1S/C14H27N3O/c1-2-14(18)17-9-4-13(5-10-17)3-8-16-11-6-15-7-12-16/h13,15H,2-12H2,1H3","RHOGJCWLCZMMFS-UHFFFAOYSA-N" +"833","CCCNC","[R1]CCCNC[R2]","73.139","73.089149352","0.69","5","0","1","1","2","12.03","C4H11N","InChI=1S/C4H11N/c1-3-4-5-2/h5H,3-4H2,1-2H3","GVWISOJSERXQBM-UHFFFAOYSA-N" +"834","CCCNCCC","[R1]CCCNCCC[R2]","101.193","101.12044948","1.58","7","0","1","1","4","12.03","C6H15N","InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3","WEHWNAOGRSTTBQ-UHFFFAOYSA-N" +"835","CCCCNCCC","[R1]CCCNCCCC[R2]","115.22","115.136099544","1.94","8","0","1","1","5","12.03","C7H17N","InChI=1S/C7H17N/c1-3-5-7-8-6-4-2/h8H,3-7H2,1-2H3","CWYZDPHNAGSFQB-UHFFFAOYSA-N" +"836","CCCCCNCCC","[R1]CCCNCCCCC[R2]","129.247","129.151749608","2.48","9","0","1","1","6","12.03","C8H19N","InChI=1S/C8H19N/c1-3-5-6-8-9-7-4-2/h9H,3-8H2,1-2H3","GFAQQAUTKWCQHA-UHFFFAOYSA-N" +"837","CCCCCCCNCCC","[R1]CCCNCCCCCCC[R2]","157.301","157.183049736","3.57","11","0","1","1","8","12.03","C10H23N","InChI=1S/C10H23N/c1-3-5-6-7-8-10-11-9-4-2/h11H,3-10H2,1-2H3","SENZORBCFNGGDX-UHFFFAOYSA-N" +"838","CCCCCCCCNCCC","[R1]CCCNCCCCCCCC[R2]","171.328","171.1986998","4.11","12","0","1","1","9","12.03","C11H25N","InChI=1S/C11H25N/c1-3-5-6-7-8-9-11-12-10-4-2/h12H,3-11H2,1-2H3","BBFLXVFMAOURDU-UHFFFAOYSA-N" +"839","CCCCCCCCCNCCC","[R1]CCCNCCCCCCCCC[R2]","185.355","185.214349864","4.65","13","0","1","1","10","12.03","C12H27N","InChI=1S/C12H27N/c1-3-5-6-7-8-9-10-12-13-11-4-2/h13H,3-12H2,1-2H3","FLSRMWBZKWEQHA-UHFFFAOYSA-N" +"840","CCCNCCOC","[R1]CCCNCCOC[R2]","117.192","117.1153641","0.54","8","0","2","1","5","21.26","C6H15NO","InChI=1S/C6H15NO/c1-3-4-7-5-6-8-2/h7H,3-6H2,1-2H3","UDZCEFCJEGGQOJ-UHFFFAOYSA-N" +"841","CCCNCCOCCOC","[R1]CCCNCCOCCOC[R2]","161.245","161.141578848","0.4","11","0","3","1","8","30.49","C8H19NO2","InChI=1S/C8H19NO2/c1-3-4-9-5-6-11-8-7-10-2/h9H,3-8H2,1-2H3","WKFOEWLRIULZTA-UHFFFAOYSA-N" +"842","CCCNCCOCCOCC","[R1]CCCNCCOCCOCC[R2]","175.272","175.157228912","0.76","12","0","3","1","9","30.49","C9H21NO2","InChI=1S/C9H21NO2/c1-3-5-10-6-7-12-9-8-11-4-2/h10H,3-9H2,1-2H3","AJWFKZWPBABFEU-UHFFFAOYSA-N" +"843","CCCNCCOCCOCCOCC","[R1]CCCNCCOCCOCCOCC[R2]","219.325","219.18344366","0.61","15","0","4","1","12","39.72","C11H25NO3","InChI=1S/C11H25NO3/c1-3-5-12-6-7-14-10-11-15-9-8-13-4-2/h12H,3-11H2,1-2H3","JOMYWNOLDXWEFK-UHFFFAOYSA-N" +"844","CCCNCCOCCOCCOCCOCC","[R1]CCCNCCOCCOCCOCCOCC[R2]","263.378","263.209658408","0.47","18","0","5","1","15","48.95","C13H29NO4","InChI=1S/C13H29NO4/c1-3-5-14-6-7-16-10-11-18-13-12-17-9-8-15-4-2/h14H,3-13H2,1-2H3","PTEMPWOAYXZHTI-UHFFFAOYSA-N" +"845","CCCCCCCCCCCNCCC","[R1]CCCNCCCCCCCCCCC[R2]","213.409","213.245649992","5.73","15","0","1","1","12","12.03","C14H31N","InChI=1S/C14H31N/c1-3-5-6-7-8-9-10-11-12-14-15-13-4-2/h15H,3-14H2,1-2H3","QRPSACOFSBZHOT-UHFFFAOYSA-N" +"846","CCCCCCCCCCN(C)CCC","[R1]CCCN(C)CCCCCCCCCC[R2]","213.409","213.245649992","5.66","15","0","1","0","11","3.24","C14H31N","InChI=1S/C14H31N/c1-4-6-7-8-9-10-11-12-14-15(3)13-5-2/h4-14H2,1-3H3","ZBYKVOSVXQAAPR-UHFFFAOYSA-N" +"847","CCCCCCCCCNCCCC","[R1]CCCCNCCCCCCCCC[R2]","199.382","199.229999928","5.01","14","0","1","1","11","12.03","C13H29N","InChI=1S/C13H29N/c1-3-5-7-8-9-10-11-13-14-12-6-4-2/h14H,3-13H2,1-2H3","ZJFJKMQYBGYDFS-UHFFFAOYSA-N" +"848","CCCCCCCCCCNCCCC","[R1]CCCCNCCCCCCCCCC[R2]","213.409","213.245649992","5.55","15","0","1","1","12","12.03","C14H31N","InChI=1S/C14H31N/c1-3-5-7-8-9-10-11-12-14-15-13-6-4-2/h15H,3-14H2,1-2H3","QBQJQKTUTURRNX-UHFFFAOYSA-N" +"849","CCCCCCCCCCCNCCCC","[R1]CCCCNCCCCCCCCCCC[R2]","227.436","227.261300056","6.09","16","0","1","1","13","12.03","C15H33N","InChI=1S/C15H33N/c1-3-5-7-8-9-10-11-12-13-15-16-14-6-4-2/h16H,3-15H2,1-2H3","BNCIDZMEGPXEPT-UHFFFAOYSA-N" +"850","CCCNCCOCCOCCOCCOCCOCC","[R1]CCCNCCOCCOCCOCCOCCOCC[R2]","307.431","307.235873156","0.32","21","0","6","1","18","58.18","C15H33NO5","InChI=1S/C15H33NO5/c1-3-5-16-6-7-18-10-11-20-14-15-21-13-12-19-9-8-17-4-2/h16H,3-15H2,1-2H3","FSJYFPZQCHZQAS-UHFFFAOYSA-N" +"851","CCCNCCCN","[R1]CCCNCCCN[R2]","116.208","116.131348512","0.11","8","0","2","2","5","38.05","C6H16N2","InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3","OWKYZAGJTTTXOK-UHFFFAOYSA-N" +"852","CCCNCCCCN","[R1]CCCNCCCCN[R2]","130.235","130.146998576","0.46","9","0","2","2","6","38.05","C7H18N2","InChI=1S/C7H18N2/c1-2-6-9-7-4-3-5-8/h9H,2-8H2,1H3","GHQFRBNLAGNQOE-UHFFFAOYSA-N" +"853","CCCNCCCCCN","[R1]CCCNCCCCCN[R2]","144.262","144.16264864","0.82","10","0","2","2","7","38.05","C8H20N2","InChI=1S/C8H20N2/c1-2-7-10-8-5-3-4-6-9/h10H,2-9H2,1H3","TXZYEZDYAHKAPO-UHFFFAOYSA-N" +"854","CCCNCCCCCCN","[R1]CCCNCCCCCCN[R2]","158.289","158.178298704","1.18","11","0","2","2","8","38.05","C9H22N2","InChI=1S/C9H22N2/c1-2-8-11-9-6-4-3-5-7-10/h11H,2-10H2,1H3","GJPGEOGGZHPOMJ-UHFFFAOYSA-N" +"855","CCCNCCCCCCCN","[R1]CCCNCCCCCCCN[R2]","172.316","172.193948768","1.72","12","0","2","2","9","38.05","C10H24N2","InChI=1S/C10H24N2/c1-2-9-12-10-7-5-3-4-6-8-11/h12H,2-11H2,1H3","ITHQCIDSGFBWIV-UHFFFAOYSA-N" +"856","CCCNCCCCCCCCN","[R1]CCCNCCCCCCCCN[R2]","186.343","186.209598832","2.26","13","0","2","2","10","38.05","C11H26N2","InChI=1S/C11H26N2/c1-2-10-13-11-8-6-4-3-5-7-9-12/h13H,2-12H2,1H3","JYAUAGKHEUJRDI-UHFFFAOYSA-N" +"857","CCCNCCOCCN","[R1]CCCNCCOCCN[R2]","146.234","146.141913196","-0.4","10","0","3","2","7","47.28","C7H18N2O","InChI=1S/C7H18N2O/c1-2-4-9-5-7-10-6-3-8/h9H,2-8H2,1H3","FOVBRQXVOFMZRK-UHFFFAOYSA-N" +"858","CCCNCCOCCOCCN","[R1]CCCNCCOCCOCCN[R2]","190.287","190.168127944","-0.55","13","0","4","2","10","56.51","C9H22N2O2","InChI=1S/C9H22N2O2/c1-2-4-11-5-7-13-9-8-12-6-3-10/h11H,2-10H2,1H3","QEBHIHPWUXFIBD-UHFFFAOYSA-N" +"859","CCCNCCOCCOCCOCCN","[R1]CCCNCCOCCOCCOCCN[R2]","234.34","234.194342692","-0.69","16","0","5","2","13","65.74","C11H26N2O3","InChI=1S/C11H26N2O3/c1-2-4-13-5-7-15-9-11-16-10-8-14-6-3-12/h13H,2-12H2,1H3","QAPCIMTVCRODAQ-UHFFFAOYSA-N" +"860","CCCNCCOCCOCCOCCOCCN","[R1]CCCNCCOCCOCCOCCOCCN[R2]","278.393","278.22055744","-0.84","19","0","6","2","16","74.97","C13H30N2O4","InChI=1S/C13H30N2O4/c1-2-4-15-5-7-17-9-11-19-13-12-18-10-8-16-6-3-14/h15H,2-14H2,1H3","IPOLTFPETRYHCV-UHFFFAOYSA-N" +"861","CCCNCCOCCOCCOCCOCCOCCN","[R1]CCCNCCOCCOCCOCCOCCOCCN[R2]","322.446","322.246772188","-0.99","22","0","7","2","19","84.2","C15H34N2O5","InChI=1S/C15H34N2O5/c1-2-4-17-5-7-19-9-11-21-13-15-22-14-12-20-10-8-18-6-3-16/h17H,2-16H2,1H3","LFEBEQHOJOMUMQ-UHFFFAOYSA-N" +"862","CCCCO","[R1]CCCCO[R2]","74.123","74.07316494","0.79","5","0","1","1","2","20.23","C4H10O","InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","LRHPLDYGYMQRHN-UHFFFAOYSA-N" +"863","CCCCCCO","[R1]CCCCCCO[R2]","102.177","102.104465068","1.88","7","0","1","1","4","20.23","C6H14O","InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3","ZSIAUFGUXNUGDI-UHFFFAOYSA-N" +"864","CCCCCCCCO","[R1]CCCCCCCCO[R2]","130.231","130.135765196","2.96","9","0","1","1","6","20.23","C8H18O","InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","KBPLFHHGFOOTCA-UHFFFAOYSA-N" +"865","CCCCCCCCCO","[R1]CCCCCCCCCO[R2]","144.258","144.15141526","3.5","10","0","1","1","7","20.23","C9H20O","InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3","ZWRUINPWMLAQRD-UHFFFAOYSA-N" +"866","CCCCCCCCCCO","[R1]CCCCCCCCCCO[R2]","158.285","158.167065324","4.04","11","0","1","1","8","20.23","C10H22O","InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3","MWKFXSUHUHTGQN-UHFFFAOYSA-N" +"867","CCCCCCCCCCCO","[R1]CCCCCCCCCCCO[R2]","172.312","172.182715388","4.58","12","0","1","1","9","20.23","C11H24O","InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3","KJIOQYGWTQBHNH-UHFFFAOYSA-N" +"868","CCCCCCCCCCCCO","[R1]CCCCCCCCCCCCO[R2]","186.339","186.198365452","5.13","13","0","1","1","10","20.23","C12H26O","InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3","LQZZUXJYWNFBMV-UHFFFAOYSA-N" +"869","COCC=O","[R1]C(=O)COC[R2]","74.079","74.036779432","-0.39","5","0","2","0","2","26.3","C3H6O2","InChI=1S/C3H6O2/c1-5-3-2-4/h2H,3H2,1H3","YSEFYOVWKJXNCH-UHFFFAOYSA-N" +"870","COCCOCCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCCOCCOC[R2]","250.291","250.141638424","-0.98","17","0","6","0","14","63.22","C11H22O6","InChI=1S/C11H22O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h2H,3-11H2,1H3","PERZZOPFAPJECS-UHFFFAOYSA-N" +"871","CCOC1=CC(N)=CC(CCOC)=C1","[R1]CCOC1=CC(=CC(=C1)N)CCOC[R2]","195.262","195.125928784","1.69","14","1","3","1","5","44.48","C11H17NO2","InChI=1S/C11H17NO2/c1-3-14-11-7-9(4-5-13-2)6-10(12)8-11/h6-8H,3-5,12H2,1-2H3","COXWDCOKOBYDPU-UHFFFAOYSA-N" +"872","CCOC1=CC(O)=CC(CCOC)=C1","[R1]CCOC1=CC(=CC(=C1)O)CCOC[R2]","196.246","196.109944372","2.02","14","1","3","1","5","38.69","C11H16O3","InChI=1S/C11H16O3/c1-3-14-11-7-9(4-5-13-2)6-10(12)8-11/h6-8,12H,3-5H2,1-2H3","GASBROUVWUECLM-UHFFFAOYSA-N" +"873","COCCC1=CC(N)=CC(OCCN)=C1","[R1]NCCOC1=CC(=CC(=C1)N)CCOC[R2]","210.277","210.136827816","0.38","15","1","4","2","6","70.5","C11H18N2O2","InChI=1S/C11H18N2O2/c1-14-4-2-9-6-10(13)8-11(7-9)15-5-3-12/h6-8H,2-5,12-13H2,1H3","WAOPHHHWVCMEPH-UHFFFAOYSA-N" +"874","COC[C@@H]1CNC[C@H](COCCN)C1","[R1]NCCOC[C@@H]1C[C@@H](CNC1)COC[R2]","202.298","202.168127944","-0.79","14","1","4","2","6","56.51","C10H22N2O2","InChI=1S/C10H22N2O2/c1-13-7-9-4-10(6-12-5-9)8-14-3-2-11/h9-10,12H,2-8,11H2,1H3/t9-,10+/m0/s1","QWLRGHWNIKYJDV-VHSXEESVSA-N" +"875","C#CCOCCOCCC1=CC(N)=CC(CC)=C1","[R1]C#CCOCCOCCC1=CC(=CC(=C1)CC[R2])N","247.338","247.157228912","2.12","18","1","3","1","8","44.48","C15H21NO2","InChI=1S/C15H21NO2/c1-3-6-17-8-9-18-7-5-14-10-13(4-2)11-15(16)12-14/h1,10-12H,4-9,16H2,2H3","SVPJJVOCPCNJHP-UHFFFAOYSA-N" +"876","COCC#CC#CCN","[R1]NCC#CC#CCOC[R2]","123.155","123.068413908","-0.41","9","0","2","1","1","35.25","C7H9NO","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6-8/h6-8H2,1H3","FUTGOKPVWKUISE-UHFFFAOYSA-N" +"877","CCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCC[R2]","198.226","198.111675688","-0.41","14","1","5","1","7","69.04","C8H14N4O2","InChI=1S/C8H14N4O2/c1-2-14-4-3-12-6-8(10-11-12)5-9-7-13/h6-7H,2-5H2,1H3,(H,9,13)","FNHHKAJWLIMXHV-UHFFFAOYSA-N" +"878","CCOCCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCCOCC[R2]","242.279","242.137890436","-0.56","17","1","6","1","10","78.27","C10H18N4O3","InChI=1S/C10H18N4O3/c1-2-16-5-6-17-4-3-14-8-10(12-13-14)7-11-9-15/h8-9H,2-7H2,1H3,(H,11,15)","ZXPQDLSPFYTOOR-UHFFFAOYSA-N" +"879","CCOCCOCCOCCN1C=C(CNC=O)N=N1","[R1]C(=O)NCC1=CN(N=N1)CCOCCOCCOCC[R2]","286.332","286.164105184","-0.7","20","1","7","1","13","87.5","C12H22N4O4","InChI=1S/C12H22N4O4/c1-2-18-5-6-20-8-7-19-4-3-16-10-12(14-15-16)9-13-11-17/h10-11H,2-9H2,1H3,(H,13,17)","GNMPCOFWUCPVKW-UHFFFAOYSA-N" +"880","CCOCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCOCC[R2]","184.199","184.096025624","-0.95","13","1","5","1","5","83.03","C7H12N4O2","InChI=1S/C7H12N4O2/c1-2-13-4-3-11-5-6(7(8)12)9-10-11/h5H,2-4H2,1H3,(H2,8,12)","XZHHUAZGHGSJIZ-UHFFFAOYSA-N" +"881","CCOCCOCCOCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCOCCOCCOCC[R2]","272.305","272.14845512","-1.24","19","1","7","1","11","101.49","C11H20N4O4","InChI=1S/C11H20N4O4/c1-2-17-5-6-19-8-7-18-4-3-15-9-10(11(12)16)13-14-15/h9H,2-8H2,1H3,(H2,12,16)","PWSIHVFBUUGICA-UHFFFAOYSA-N" +"882","CCOCCOCCOCCOCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCOCCOCCOCCOCC[R2]","316.358","316.174669868","-1.39","22","1","8","1","14","110.72","C13H24N4O5","InChI=1S/C13H24N4O5/c1-2-19-5-6-21-9-10-22-8-7-20-4-3-17-11-12(13(14)18)15-16-17/h11H,2-10H2,1H3,(H2,14,18)","HQJBCKRSISCTDZ-UHFFFAOYSA-N" +"883","CCCCCCCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCCCCCCC[R2]","224.308","224.16371126","2.25","16","1","4","1","8","73.8","C11H20N4O","InChI=1S/C11H20N4O/c1-2-3-4-5-6-7-8-15-9-10(11(12)16)13-14-15/h9H,2-8H2,1H3,(H2,12,16)","KNBCNGDFMRNFCZ-UHFFFAOYSA-N" +"884","C#CCOCCOCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCOCCOCC#C[R2]","238.247","238.106590308","-1.35","17","1","6","1","8","92.26","C10H14N4O3","InChI=1S/C10H14N4O3/c1-2-4-16-6-7-17-5-3-14-8-9(10(11)15)12-13-14/h1,8H,3-7H2,(H2,11,15)","WKHXKTDFEDKHQI-UHFFFAOYSA-N" +"885","C#CCOCCCCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCCCCOCC#C[R2]","236.275","236.127325752","-0.13","17","1","5","1","8","83.03","C11H16N4O2","InChI=1S/C11H16N4O2/c1-2-7-17-8-5-3-4-6-15-9-10(11(12)16)13-14-15/h1,9H,3-8H2,(H2,12,16)","BTOWMKGPVFDZKD-UHFFFAOYSA-N" +"886","C#CCCCCCCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCCCCCCC#C[R2]","234.303","234.148061196","1.75","17","1","4","1","8","73.8","C12H18N4O","InChI=1S/C12H18N4O/c1-2-3-4-5-6-7-8-9-16-10-11(12(13)17)14-15-16/h1,10H,3-9H2,(H2,13,17)","RDSFRMGWNWIKKB-UHFFFAOYSA-N" +"887","CCCOCCOCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCOCCOCCC[R2]","242.279","242.137890436","-0.57","17","1","6","1","9","92.26","C10H18N4O3","InChI=1S/C10H18N4O3/c1-2-4-16-6-7-17-5-3-14-8-9(10(11)15)12-13-14/h8H,2-7H2,1H3,(H2,11,15)","WSABLGQCUKFRJE-UHFFFAOYSA-N" +"888","CCCOCCCCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCCCCOCCC[R2]","240.307","240.15862588","0.65","17","1","5","1","9","83.03","C11H20N4O2","InChI=1S/C11H20N4O2/c1-2-7-17-8-5-3-4-6-15-9-10(11(12)16)13-14-15/h9H,2-8H2,1H3,(H2,12,16)","ZDKKHZAGQOKSJW-UHFFFAOYSA-N" +"889","CCCCCCCCCN1C=C(C(N)=O)N=N1","[R1]NC(=O)C1=CN(N=N1)CCCCCCCCC[R2]","238.335","238.179361324","2.79","17","1","4","1","9","73.8","C12H22N4O","InChI=1S/C12H22N4O/c1-2-3-4-5-6-7-8-9-16-10-11(12(13)17)14-15-16/h10H,2-9H2,1H3,(H2,13,17)","PRMPITDVHITUCQ-UHFFFAOYSA-N" +"890","CCOCCOCCOCCOCCOCCOCCOCCOCCOCC","[R1]CCOCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","426.547","426.282882924","-0.37","29","0","9","0","26","83.07","C20H42O9","InChI=1S/C20H42O9/c1-3-21-5-7-23-9-11-25-13-15-27-17-19-29-20-18-28-16-14-26-12-10-24-8-6-22-4-2/h3-20H2,1-2H3","NFSLVRIGWIGOHW-UHFFFAOYSA-N" +"891","CCOCCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","331.413","331.210721028","-0.35","23","1","8","0","16","76.86","C15H29N3O5","InChI=1S/C15H29N3O5/c1-3-19-6-7-21-10-11-23-13-12-22-9-8-20-5-4-18-14-15(2)16-17-18/h14H,3-13H2,1-2H3","YMSCFAMQHZLDKV-UHFFFAOYSA-N" +"892","O=CCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCC(=O)[R2]","155.157","155.069476528","-0.99","11","1","5","0","5","57.01","C6H9N3O2","InChI=1S/C6H9N3O2/c10-4-6-11-5-3-9-2-1-7-8-9/h1-2,4H,3,5-6H2","YLUPPLUVICDFAJ-UHFFFAOYSA-N" +"893","O=CCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCC(=O)[R2]","199.21","199.095691276","-1.14","14","1","6","0","8","66.24","C8H13N3O3","InChI=1S/C8H13N3O3/c12-4-6-14-8-7-13-5-3-11-2-1-9-10-11/h1-2,4H,3,5-8H2","HRQDZVPLACCNBU-UHFFFAOYSA-N" +"894","O=CCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCC(=O)[R2]","243.263","243.121906024","-1.29","17","1","7","0","11","75.47","C10H17N3O4","InChI=1S/C10H17N3O4/c14-4-6-16-8-10-17-9-7-15-5-3-13-2-1-11-12-13/h1-2,4H,3,5-10H2","UJEFTVBPSIVESU-UHFFFAOYSA-N" +"895","NC(=O)COCCOCCNC(=O)CO","[R1]NC(=O)COCCOCCNC(=O)CO[R2]","220.225","220.105921612","-2.46","15","0","5","3","9","110.88","C8H16N2O5","InChI=1S/C8H16N2O5/c9-7(12)6-15-4-3-14-2-1-10-8(13)5-11/h11H,1-6H2,(H2,9,12)(H,10,13)","UUJPZVBGKZKXNK-UHFFFAOYSA-N" +"896","CCO","[R1]CCO[R2]","46.069","46.041864812","-0.09","3","0","1","1","0","20.23","C2H6O","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","LFQSCWFLJHTTHZ-UHFFFAOYSA-N" +"897","CCCO","[R1]CCCO[R2]","60.096","60.057514876","0.44","4","0","1","1","1","20.23","C3H8O","InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","BDERNNFJNOPAEC-UHFFFAOYSA-N" +"898","NC1CCNCC1","[R1]NC1CCN(CC1)[R2]","100.165","100.100048384","-0.59","7","1","2","2","0","38.05","C5H12N2","InChI=1S/C5H12N2/c6-5-1-3-7-4-2-5/h5,7H,1-4,6H2","BCIIMDOZSUCSEN-UHFFFAOYSA-N" +"899","C1CCNCC1","[R1]N1CCC(CC1)[R2]","85.15","85.089149352","0.64","6","1","1","1","0","12.03","C5H11N","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2","NQRYJNQNLNOLGT-UHFFFAOYSA-N" +"900","CCCCCNC(C)=O","[R1]CCCCCNC(=O)C[R2]","129.203","129.1153641","1.33","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-4-5-6-8-7(2)9/h3-6H2,1-2H3,(H,8,9)","PTBCMKWBUAWWMQ-UHFFFAOYSA-N" +"901","CCCNC(C)=O","[R1]CCCNC(=O)C[R2]","101.149","101.084063972","0.43","7","0","1","1","2","29.1","C5H11NO","InChI=1S/C5H11NO/c1-3-4-6-5(2)7/h3-4H2,1-2H3,(H,6,7)","IHPHPGLJYCDONF-UHFFFAOYSA-N" +"902","O=CC1=CC=C(N2CCN(CCCCCCCCCO)CC2)C=C1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCCCCO[R2]","332.488","332.246378264","3.69","24","2","4","1","11","43.78","C20H32N2O2","InChI=1S/C20H32N2O2/c23-17-7-5-3-1-2-4-6-12-21-13-15-22(16-14-21)20-10-8-19(18-24)9-11-20/h8-11,18,23H,1-7,12-17H2","WEDHJFMVBWTLMV-UHFFFAOYSA-N" +"903","CCCCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCCCC[R2]","316.489","316.251463644","5.28","23","2","3","0","10","23.55","C20H32N2O","InChI=1S/C20H32N2O/c1-2-3-4-5-6-7-8-13-21-14-16-22(17-15-21)20-11-9-19(18-23)10-12-20/h9-12,18H,2-8,13-17H2,1H3","BMGOQQWDWPYXNE-UHFFFAOYSA-N" +"904","CCCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCCC[R2]","302.462","302.23581358","4.74","22","2","3","0","9","23.55","C19H30N2O","InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-12-20-13-15-21(16-14-20)19-10-8-18(17-22)9-11-19/h8-11,17H,2-7,12-16H2,1H3","CPPJYZUYWLBIJT-UHFFFAOYSA-N" +"905","CCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCC[R2]","288.435","288.220163516","4.19","21","2","3","0","8","23.55","C18H28N2O","InChI=1S/C18H28N2O/c1-2-3-4-5-6-11-19-12-14-20(15-13-19)18-9-7-17(16-21)8-10-18/h7-10,16H,2-6,11-15H2,1H3","XPQVLCZXSDSCTG-UHFFFAOYSA-N" +"906","CCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCC[R2]","248.33","248.16371126","1.18","18","2","5","0","5","49.33","C13H20N4O","InChI=1S/C13H20N4O/c1-2-3-4-16-5-7-17(8-6-16)13-14-9-12(11-18)10-15-13/h9-11H,2-8H2,1H3","XEOODTHFOLADBO-UHFFFAOYSA-N" +"907","CCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCC[R2]","234.303","234.148061196","0.83","17","2","5","0","4","49.33","C12H18N4O","InChI=1S/C12H18N4O/c1-2-3-15-4-6-16(7-5-15)12-13-8-11(10-17)9-14-12/h8-10H,2-7H2,1H3","KXRMMGIROWBXFF-UHFFFAOYSA-N" +"908","CCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCC[R2]","262.357","262.179361324","1.73","19","2","5","0","6","49.33","C14H22N4O","InChI=1S/C14H22N4O/c1-2-3-4-5-17-6-8-18(9-7-17)14-15-10-13(12-19)11-16-14/h10-12H,2-9H2,1H3","NWSGZKHTZAVIBX-UHFFFAOYSA-N" +"909","CCCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCCC[R2]","276.384","276.195011388","2.27","20","2","5","0","7","49.33","C15H24N4O","InChI=1S/C15H24N4O/c1-2-3-4-5-6-18-7-9-19(10-8-18)15-16-11-14(13-20)12-17-15/h11-13H,2-10H2,1H3","XETWPJMWIJNKCM-UHFFFAOYSA-N" +"910","CCCCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCCCC[R2]","290.411","290.210661452","2.81","21","2","5","0","8","49.33","C16H26N4O","InChI=1S/C16H26N4O/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)16-17-12-15(14-21)13-18-16/h12-14H,2-11H2,1H3","NJXXSMMCJGIVTH-UHFFFAOYSA-N" +"911","NCCCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCCCN[R2]","291.399","291.20591042","0.42","21","2","6","1","8","75.35","C15H25N5O","InChI=1S/C15H25N5O/c16-5-3-1-2-4-6-19-7-9-20(10-8-19)15-17-11-14(13-21)12-18-15/h11-13H,1-10,16H2","BDWYHUOENGKEKO-UHFFFAOYSA-N" +"912","NCCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCCN[R2]","277.372","277.190260356","0.06","20","2","6","1","7","75.35","C14H23N5O","InChI=1S/C14H23N5O/c15-4-2-1-3-5-18-6-8-19(9-7-18)14-16-10-13(12-20)11-17-14/h10-12H,1-9,15H2","OAZULUUEWYPAOB-UHFFFAOYSA-N" +"913","NCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCN[R2]","263.345","263.174610292","-0.29","19","2","6","1","6","75.35","C13H21N5O","InChI=1S/C13H21N5O/c14-3-1-2-4-17-5-7-18(8-6-17)13-15-9-12(11-19)10-16-13/h9-11H,1-8,14H2","DHXPLHKSBHUODO-UHFFFAOYSA-N" +"914","NCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCN[R2]","249.318","249.158960228","-0.65","18","2","6","1","5","75.35","C12H19N5O","InChI=1S/C12H19N5O/c13-2-1-3-16-4-6-17(7-5-16)12-14-8-11(10-18)9-15-12/h8-10H,1-7,13H2","CIZRTCZAAFEONT-UHFFFAOYSA-N" +"915","NCCCCCCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCCCCCCN[R2]","305.426","305.221560484","0.96","22","2","6","1","9","75.35","C16H27N5O","InChI=1S/C16H27N5O/c17-6-4-2-1-3-5-7-20-8-10-21(11-9-20)16-18-12-15(14-22)13-19-16/h12-14H,1-11,17H2","DWJXSLJOPAAYER-UHFFFAOYSA-N" +"916","O=CC1=CC=C(C#CC2CCN(C3CCNCC3)CC2)C=C1","[R1]C(=O)C1=CC=C(C=C1)C#CC2CCN(CC2)C3CCN(CC3)[R2]","296.414","296.188863388","2.48","22","3","3","1","2","32.34","C19H24N2O","InChI=1S/C19H24N2O/c22-15-18-5-3-16(4-6-18)1-2-17-9-13-21(14-10-17)19-7-11-20-12-8-19/h3-6,15,17,19-20H,7-14H2","QLCXDGXPMMSVBD-UHFFFAOYSA-N" +"917","NCCCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCCCN[R2]","317.477","317.246712612","2.89","23","2","4","1","10","49.57","C19H31N3O","InChI=1S/C19H31N3O/c20-11-5-3-1-2-4-6-12-21-13-15-22(16-14-21)19-9-7-18(17-23)8-10-19/h7-10,17H,1-6,11-16,20H2","LBWZUSHLKKMMNK-UHFFFAOYSA-N" +"918","NCCCCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCCCCN[R2]","331.504","331.262362676","3.43","24","2","4","1","11","49.57","C20H33N3O","InChI=1S/C20H33N3O/c21-12-6-4-2-1-3-5-7-13-22-14-16-23(17-15-22)20-10-8-19(18-24)9-11-20/h8-11,18H,1-7,12-17,21H2","ZBFWEXOQCDXMIV-UHFFFAOYSA-N" +"919","NCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCN[R2]","275.396","275.19976242","1.45","20","2","4","1","7","49.57","C16H25N3O","InChI=1S/C16H25N3O/c17-8-2-1-3-9-18-10-12-19(13-11-18)16-6-4-15(14-20)5-7-16/h4-7,14H,1-3,8-13,17H2","OAZBIRCKDIGQTB-UHFFFAOYSA-N" +"920","NCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCN[R2]","289.423","289.215412484","1.81","21","2","4","1","8","49.57","C17H27N3O","InChI=1S/C17H27N3O/c18-9-3-1-2-4-10-19-11-13-20(14-12-19)17-7-5-16(15-21)6-8-17/h5-8,15H,1-4,9-14,18H2","GWYZXSMPWHWNIO-UHFFFAOYSA-N" +"921","NCCCCCCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCCCCCCN[R2]","303.45","303.231062548","2.35","22","2","4","1","9","49.57","C18H29N3O","InChI=1S/C18H29N3O/c19-10-4-2-1-3-5-11-20-12-14-21(15-13-20)18-8-6-17(16-22)7-9-18/h6-9,16H,1-5,10-15,19H2","XHFSKXOTCBJIPY-UHFFFAOYSA-N" +"922","COCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CCOC[R2]","248.326","248.15247788","1.17","18","2","4","0","5","32.78","C14H20N2O2","InChI=1S/C14H20N2O2/c1-18-11-10-15-6-8-16(9-7-15)14-4-2-13(12-17)3-5-14/h2-5,12H,6-11H2,1H3","NXCINCOIPOCMDN-UHFFFAOYSA-N" +"923","CN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)C[R2]","204.273","204.126263132","1.32","15","2","3","0","2","23.55","C12H16N2O","InChI=1S/C12H16N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3","PFODEVGLOVUVHS-UHFFFAOYSA-N" +"924","CCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]C(=O)C1=CC=C(C=C1)N2CCN(CC2)CC[R2]","218.3","218.141913196","1.69","16","2","3","0","3","23.55","C13H18N2O","InChI=1S/C13H18N2O/c1-2-14-7-9-15(10-8-14)13-5-3-12(11-16)4-6-13/h3-6,11H,2,7-10H2,1H3","UXVDOPUAJVRFDG-UHFFFAOYSA-N" +"925","COCCN1CCN(C2=CC=C(C=O)N=N2)CC1","[R1]C(=O)C1=NN=C(C=C1)N2CCN(CC2)CCOC[R2]","250.302","250.142975816","-0.24","18","2","6","0","5","58.56","C12H18N4O2","InChI=1S/C12H18N4O2/c1-18-9-8-15-4-6-16(7-5-15)12-3-2-11(10-17)13-14-12/h2-3,10H,4-9H2,1H3","KTJJPXYKTRJPKM-UHFFFAOYSA-N" +"926","COCCN1CCN(C2=CC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(C=C1)N2CCN(CC2)CCOC[R2]","249.314","249.147726848","0.43","18","2","5","0","5","45.67","C13H19N3O2","InChI=1S/C13H19N3O2/c1-18-9-8-15-4-6-16(7-5-15)13-3-2-12(11-17)10-14-13/h2-3,10-11H,4-9H2,1H3","DDXDJLGMOJZWPH-UHFFFAOYSA-N" +"927","COCCN1CCN(C2=CN=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(C=N1)N2CCN(CC2)CCOC[R2]","250.302","250.142975816","-0.3","18","2","6","0","5","58.56","C12H18N4O2","InChI=1S/C12H18N4O2/c1-18-7-6-15-2-4-16(5-3-15)12-9-13-11(10-17)8-14-12/h8-10H,2-7H2,1H3","AVQYUGJIJNRSFW-UHFFFAOYSA-N" +"928","COCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(N=C1)N2CCN(CC2)CCOC[R2]","250.302","250.142975816","-0.21","18","2","6","0","5","58.56","C12H18N4O2","InChI=1S/C12H18N4O2/c1-18-7-6-15-2-4-16(5-3-15)12-13-8-11(10-17)9-14-12/h8-10H,2-7H2,1H3","ACNPUZJXSFRZGH-UHFFFAOYSA-N" +"929","COCCN1CCN(C2=CC=C(C=O)N=C2)CC1","[R1]C(=O)C1=NC=C(C=C1)N2CCN(CC2)CCOC[R2]","249.314","249.147726848","0.43","18","2","5","0","5","45.67","C13H19N3O2","InChI=1S/C13H19N3O2/c1-18-9-8-15-4-6-16(7-5-15)13-3-2-12(11-17)14-10-13/h2-3,10-11H,4-9H2,1H3","NWEJJQZGEDNEAQ-UHFFFAOYSA-N" +"930","C#CCOCC","[R1]CCOCC#C[R2]","84.118","84.057514876","0.56","6","0","1","0","2","9.23","C5H8O","InChI=1S/C5H8O/c1-3-5-6-4-2/h1H,4-5H2,2H3","ADJMUEKUQLFLQP-UHFFFAOYSA-N" +"931","CCOCCOCCOCCOCCO","[R1]CCOCCOCCOCCOCCO[R2]","222.281","222.146723804","-0.68","15","0","5","1","12","57.15","C10H22O5","InChI=1S/C10H22O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11/h11H,2-10H2,1H3","GTAKOUPXIUWZIA-UHFFFAOYSA-N" +"932","CCCCCCCCN1C=C(CO)N=N1","[R1]CCCCCCCCN1C=C(N=N1)CO[R2]","211.309","211.168462292","2.19","15","1","4","1","8","50.94","C11H21N3O","InChI=1S/C11H21N3O/c1-2-3-4-5-6-7-8-14-9-11(10-15)12-13-14/h9,15H,2-8,10H2,1H3","IEKALTKLFGFMSM-UHFFFAOYSA-N" +"933","CCOCCOCCN1C=C(CO)N=N1","[R1]CCOCCOCCN1C=C(N=N1)CO[R2]","215.253","215.126991404","-1.16","15","1","6","1","8","69.4","C9H17N3O3","InChI=1S/C9H17N3O3/c1-2-14-5-6-15-4-3-12-7-9(8-13)10-11-12/h7,13H,2-6,8H2,1H3","ANXFOEJMIUVYKR-UHFFFAOYSA-N" +"934","CCOCCOCCOCCN1C=C(CO)N=N1","[R1]CCOCCOCCOCCN1C=C(N=N1)CO[R2]","259.306","259.153206152","-1.3","18","1","7","1","11","78.63","C11H21N3O4","InChI=1S/C11H21N3O4/c1-2-16-5-6-18-8-7-17-4-3-14-9-11(10-15)12-13-14/h9,15H,2-8,10H2,1H3","JQDWUIXCABEAEW-UHFFFAOYSA-N" +"935","CC(=O)NCCNC(=O)CO","[R1]CC(=O)NCCNC(=O)CO[R2]","160.173","160.084792244","-1.8","11","0","3","3","4","78.43","C6H12N2O3","InChI=1S/C6H12N2O3/c1-5(10)7-2-3-8-6(11)4-9/h9H,2-4H2,1H3,(H,7,10)(H,8,11)","JWGSAIZRDOFOEH-UHFFFAOYSA-N" +"936","CC(=O)NCCCNC(=O)CO","[R1]CC(=O)NCCCNC(=O)CO[R2]","174.2","174.100442308","-1.44","12","0","3","3","5","78.43","C7H14N2O3","InChI=1S/C7H14N2O3/c1-6(11)8-3-2-4-9-7(12)5-10/h10H,2-5H2,1H3,(H,8,11)(H,9,12)","CHIKLXYQCFDKRA-UHFFFAOYSA-N" +"937","CC(=O)NCCCCCNC(=O)CO","[R1]CC(=O)NCCCCCNC(=O)CO[R2]","202.254","202.131742436","-0.73","14","0","3","3","7","78.43","C9H18N2O3","InChI=1S/C9H18N2O3/c1-8(13)10-5-3-2-4-6-11-9(14)7-12/h12H,2-7H2,1H3,(H,10,13)(H,11,14)","JLRWBEZBLSVYBD-UHFFFAOYSA-N" +"938","CC(=O)NCCCCCCNC(=O)CO","[R1]CC(=O)NCCCCCCNC(=O)CO[R2]","216.281","216.1473925","-0.37","15","0","3","3","8","78.43","C10H20N2O3","InChI=1S/C10H20N2O3/c1-9(14)11-6-4-2-3-5-7-12-10(15)8-13/h13H,2-8H2,1H3,(H,11,14)(H,12,15)","KJPXHCILCUXKMA-UHFFFAOYSA-N" +"939","CC(=O)NCCOCCNC(=O)CO","[R1]CC(=O)NCCOCCNC(=O)CO[R2]","204.226","204.111006992","-1.95","14","0","4","3","7","87.66","C8H16N2O4","InChI=1S/C8H16N2O4/c1-7(12)9-2-4-14-5-3-10-8(13)6-11/h11H,2-6H2,1H3,(H,9,12)(H,10,13)","FXKBINPJWPVOTP-UHFFFAOYSA-N" +"940","NCCCCCO","[R1]NCCCCCO[R2]","103.165","103.099714036","-0.33","7","0","2","2","4","46.25","C5H13NO","InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2","LQGKDMHENBFVRC-UHFFFAOYSA-N" +"941","NCCNC(=O)CO","[R1]NCCNC(=O)CO[R2]","118.136","118.07422756","-2.05","8","0","3","3","3","75.35","C4H10N2O2","InChI=1S/C4H10N2O2/c5-1-2-6-4(8)3-7/h7H,1-3,5H2,(H,6,8)","IHQDUEDKOPTHNY-UHFFFAOYSA-N" +"942","NCCCNC(=O)CO","[R1]NCCCNC(=O)CO[R2]","132.163","132.089877624","-1.7","9","0","3","3","4","75.35","C5H12N2O2","InChI=1S/C5H12N2O2/c6-2-1-3-7-5(9)4-8/h8H,1-4,6H2,(H,7,9)","AYRTYYKMBLVODF-UHFFFAOYSA-N" +"943","NCCCCCNC(=O)CO","[R1]NCCCCCNC(=O)CO[R2]","160.217","160.121177752","-0.98","11","0","3","3","6","75.35","C7H16N2O2","InChI=1S/C7H16N2O2/c8-4-2-1-3-5-9-7(11)6-10/h10H,1-6,8H2,(H,9,11)","SFBZTMMQUMHXQN-UHFFFAOYSA-N" +"944","NCCCCCCNC(=O)CO","[R1]NCCCCCCNC(=O)CO[R2]","174.244","174.136827816","-0.62","12","0","3","3","7","75.35","C8H18N2O2","InChI=1S/C8H18N2O2/c9-5-3-1-2-4-6-10-8(12)7-11/h11H,1-7,9H2,(H,10,12)","LYPXVPQYJHRDFB-UHFFFAOYSA-N" +"945","NCCCCCCCNC(=O)CO","[R1]NCCCCCCCNC(=O)CO[R2]","188.271","188.15247788","-0.08","13","0","3","3","8","75.35","C9H20N2O2","InChI=1S/C9H20N2O2/c10-6-4-2-1-3-5-7-11-9(13)8-12/h12H,1-8,10H2,(H,11,13)","NXUCFNATDPJBIC-UHFFFAOYSA-N" +"946","C#CCCC(N)=O","[R1]NC(=O)CCC#C[R2]","97.117","97.052763844","-0.35","7","0","1","1","2","43.09","C5H7NO","InChI=1S/C5H7NO/c1-2-3-4-5(6)7/h1H,3-4H2,(H2,6,7)","KNEPBZMJMJUNQX-UHFFFAOYSA-N" +"947","C#CCCCC(N)=O","[R1]NC(=O)CCCC#C[R2]","111.144","111.068413908","0.01","8","0","1","1","3","43.09","C6H9NO","InChI=1S/C6H9NO/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H2,7,8)","DRXWSHCGSIJSID-UHFFFAOYSA-N" +"948","C#CCCCCC(N)=O","[R1]NC(=O)CCCCC#C[R2]","125.171","125.084063972","0.55","9","0","1","1","4","43.09","C7H11NO","InChI=1S/C7H11NO/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H2,8,9)","WEGGYBNXYQHSQO-UHFFFAOYSA-N" +"949","NCCOCCO","[R1]NCCOCCO[R2]","105.137","105.078978592","-1.55","7","0","3","2","4","55.48","C4H11NO2","InChI=1S/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2","GIAFURWZWWWBQT-UHFFFAOYSA-N" +"950","NCCOCCOCCO","[R1]NCCOCCOCCO[R2]","149.19","149.10519334","-1.69","10","0","4","2","7","64.71","C6H15NO3","InChI=1S/C6H15NO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-7H2","ASDQMECUMYIVBG-UHFFFAOYSA-N" +"951","CCCCCCCCNC(=O)CC","[R1]CCC(=O)NCCCCCCCC[R2]","185.311","185.177964356","3.43","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-6-7-8-9-10-12-11(13)4-2/h3-10H2,1-2H3,(H,12,13)","RCNSZOSXOKUSCL-UHFFFAOYSA-N" +"952","CCC(=O)NCCCCNCC=O","[R1]CCC(=O)NCCCCNCC(=O)[R2]","186.255","186.136827816","-0.17","13","0","3","2","8","58.2","C9H18N2O2","InChI=1S/C9H18N2O2/c1-2-9(13)11-6-4-3-5-10-7-8-12/h8,10H,2-7H2,1H3,(H,11,13)","XGRNWTWHTZDCIG-UHFFFAOYSA-N" +"953","CCC(=O)NCCCCCCNCC=O","[R1]CCC(=O)NCCCCCCNCC(=O)[R2]","214.309","214.168127944","0.54","15","0","3","2","10","58.2","C11H22N2O2","InChI=1S/C11H22N2O2/c1-2-11(15)13-8-6-4-3-5-7-12-9-10-14/h10,12H,2-9H2,1H3,(H,13,15)","QVQAHLBIFVURJF-UHFFFAOYSA-N" +"954","CCC(=O)NCCCCCCCCNCC=O","[R1]CCC(=O)NCCCCCCCCNCC(=O)[R2]","242.363","242.199428072","1.62","17","0","3","2","12","58.2","C13H26N2O2","InChI=1S/C13H26N2O2/c1-2-13(17)15-10-8-6-4-3-5-7-9-14-11-12-16/h12,14H,2-11H2,1H3,(H,15,17)","GYNAJAVMRWINBN-UHFFFAOYSA-N" +"955","CCC(=O)NCCOCCNCC=O","[R1]CCC(=O)NCCOCCNCC(=O)[R2]","202.254","202.131742436","-1.04","14","0","4","2","9","67.43","C9H18N2O3","InChI=1S/C9H18N2O3/c1-2-9(13)11-5-8-14-7-4-10-3-6-12/h6,10H,2-5,7-8H2,1H3,(H,11,13)","VSGVZXJYXPORPB-UHFFFAOYSA-N" +"956","CCC(=O)NCCOCCOCCNCC=O","[R1]CCC(=O)NCCOCCOCCNCC(=O)[R2]","246.307","246.157957184","-1.18","17","0","5","2","12","76.66","C11H22N2O4","InChI=1S/C11H22N2O4/c1-2-11(15)13-5-8-17-10-9-16-7-4-12-3-6-14/h6,12H,2-5,7-10H2,1H3,(H,13,15)","OIJWZFOMOBKPDT-UHFFFAOYSA-N" +"957","CCC(=O)NCCOCCOCCOCCNCC=O","[R1]CCC(=O)NCCOCCOCCOCCNCC(=O)[R2]","290.36","290.184171932","-1.33","20","0","6","2","15","85.89","C13H26N2O5","InChI=1S/C13H26N2O5/c1-2-13(17)15-5-8-19-10-12-20-11-9-18-7-4-14-3-6-16/h6,14H,2-5,7-12H2,1H3,(H,15,17)","QUDIUNZQAQSCGY-UHFFFAOYSA-N" +"958","CCC(=O)NCCCCNCCC=O","[R1]CCC(=O)NCCCCNCCC(=O)[R2]","200.282","200.15247788","-0.27","14","0","3","2","9","58.2","C10H20N2O2","InChI=1S/C10H20N2O2/c1-2-10(14)12-8-4-3-6-11-7-5-9-13/h9,11H,2-8H2,1H3,(H,12,14)","BFLFIMOTAZXOOR-UHFFFAOYSA-N" +"959","CCC(=O)NCCCCCCNCCC=O","[R1]CCC(=O)NCCCCCCNCCC(=O)[R2]","228.336","228.183778008","0.44","16","0","3","2","11","58.2","C12H24N2O2","InChI=1S/C12H24N2O2/c1-2-12(16)14-10-6-4-3-5-8-13-9-7-11-15/h11,13H,2-10H2,1H3,(H,14,16)","ZRHHQLIPOIANNN-UHFFFAOYSA-N" +"960","CCC(=O)NCCOCCNCCC=O","[R1]CCC(=O)NCCOCCNCCC(=O)[R2]","216.281","216.1473925","-1.13","15","0","4","2","10","67.43","C10H20N2O3","InChI=1S/C10H20N2O3/c1-2-10(14)12-6-9-15-8-5-11-4-3-7-13/h7,11H,2-6,8-9H2,1H3,(H,12,14)","NPQYVPWHMDNIIO-UHFFFAOYSA-N" +"961","CCC(=O)NCCOCCOCCNCCC=O","[R1]CCC(=O)NCCOCCOCCNCCC(=O)[R2]","260.334","260.173607248","-1.28","18","0","5","2","13","76.66","C12H24N2O4","InChI=1S/C12H24N2O4/c1-2-12(16)14-6-9-18-11-10-17-8-5-13-4-3-7-15/h7,13H,2-6,8-11H2,1H3,(H,14,16)","YXOZGMDVCSMFEO-UHFFFAOYSA-N" +"962","CCC(=O)NCCCCNC(=O)CO","[R1]CCC(=O)NCCCCNC(=O)CO[R2]","202.254","202.131742436","-0.61","14","0","3","3","7","78.43","C9H18N2O3","InChI=1S/C9H18N2O3/c1-2-8(13)10-5-3-4-6-11-9(14)7-12/h12H,2-7H2,1H3,(H,10,13)(H,11,14)","BMKGRZVHBMIQOK-UHFFFAOYSA-N" +"963","CCC(=O)NCCCCCCNC(=O)CO","[R1]CCC(=O)NCCCCCCNC(=O)CO[R2]","230.308","230.163042564","0.1","16","0","3","3","9","78.43","C11H22N2O3","InChI=1S/C11H22N2O3/c1-2-10(15)12-7-5-3-4-6-8-13-11(16)9-14/h14H,2-9H2,1H3,(H,12,15)(H,13,16)","MKVKXGSQRHLSLH-UHFFFAOYSA-N" +"964","CCC(=O)NCCCCCCCCNC(=O)CO","[R1]CCC(=O)NCCCCCCCCNC(=O)CO[R2]","258.362","258.194342692","1.18","18","0","3","3","11","78.43","C13H26N2O3","InChI=1S/C13H26N2O3/c1-2-12(17)14-9-7-5-3-4-6-8-10-15-13(18)11-16/h16H,2-11H2,1H3,(H,14,17)(H,15,18)","ZEGWMZYHPJAPDX-UHFFFAOYSA-N" +"965","CCC(=O)NCCOCCNC(=O)CO","[R1]CCC(=O)NCCOCCNC(=O)CO[R2]","218.253","218.126657056","-1.48","15","0","4","3","8","87.66","C9H18N2O4","InChI=1S/C9H18N2O4/c1-2-8(13)10-3-5-15-6-4-11-9(14)7-12/h12H,2-7H2,1H3,(H,10,13)(H,11,14)","QAEYEPVQGPGHDZ-UHFFFAOYSA-N" +"966","CCC(=O)NCCOCCOCCNC(=O)CO","[R1]CCC(=O)NCCOCCOCCNC(=O)CO[R2]","262.306","262.152871804","-1.62","18","0","5","3","11","96.89","C11H22N2O5","InChI=1S/C11H22N2O5/c1-2-10(15)12-3-5-17-7-8-18-6-4-13-11(16)9-14/h14H,2-9H2,1H3,(H,12,15)(H,13,16)","FLRGLMYGMGIDDO-UHFFFAOYSA-N" +"967","CCC(=O)NCCOCCOCCOCCNC(=O)CO","[R1]CCC(=O)NCCOCCOCCOCCNC(=O)CO[R2]","306.359","306.179086552","-1.77","21","0","6","3","14","106.12","C13H26N2O6","InChI=1S/C13H26N2O6/c1-2-12(17)14-3-5-19-7-9-21-10-8-20-6-4-15-13(18)11-16/h16H,2-11H2,1H3,(H,14,17)(H,15,18)","LNVXGEATCIPVSB-UHFFFAOYSA-N" +"968","CCOCCOCCN(C)CC=O","[R1]CCOCCOCCN(C)CC(=O)[R2]","189.255","189.136493468","-0.13","13","0","4","0","9","38.77","C9H19NO3","InChI=1S/C9H19NO3/c1-3-12-8-9-13-7-5-10(2)4-6-11/h6H,3-5,7-9H2,1-2H3","NCFBSCAHPYQLNT-UHFFFAOYSA-N" +"969","CCOCCOCCOCCN(C)CC=O","[R1]CCOCCOCCOCCN(C)CC(=O)[R2]","233.308","233.162708216","-0.28","16","0","5","0","12","48","C11H23NO4","InChI=1S/C11H23NO4/c1-3-14-8-9-16-11-10-15-7-5-12(2)4-6-13/h6H,3-5,7-11H2,1-2H3","SYGRXDVWYZCFJZ-UHFFFAOYSA-N" +"970","CCOCCOCCOCCOCCN(C)CC=O","[R1]CCOCCOCCOCCOCCN(C)CC(=O)[R2]","277.361","277.188922964","-0.43","19","0","6","0","15","57.23","C13H27NO5","InChI=1S/C13H27NO5/c1-3-16-8-9-18-12-13-19-11-10-17-7-5-14(2)4-6-15/h6H,3-5,7-13H2,1-2H3","TYIOYOVEQMGKPQ-UHFFFAOYSA-N" +"971","NCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCN[R2]","249.307","249.157622836","-1.87","17","0","6","1","14","80.01","C11H23NO5","InChI=1S/C11H23NO5/c12-2-5-15-7-9-17-11-10-16-8-6-14-4-1-3-13/h3H,1-2,4-12H2","ORBOSPTWQGKEDA-UHFFFAOYSA-N" +"972","CCOCCNC(=O)CO","[R1]CCOCCNC(=O)CO[R2]","147.174","147.089543276","-0.89","10","0","3","2","5","58.56","C6H13NO3","InChI=1S/C6H13NO3/c1-2-10-4-3-7-6(9)5-8/h8H,2-5H2,1H3,(H,7,9)","BOQCRSNIDAXGBH-UHFFFAOYSA-N" +"973","CCOCCOCCNC(=O)CO","[R1]CCOCCOCCNC(=O)CO[R2]","191.227","191.115758024","-1.04","13","0","4","2","8","67.79","C8H17NO4","InChI=1S/C8H17NO4/c1-2-12-5-6-13-4-3-9-8(11)7-10/h10H,2-7H2,1H3,(H,9,11)","YSJMRGUNPOPSRN-UHFFFAOYSA-N" +"974","CCOCCOCCOCCOCCNC(=O)CO","[R1]CCOCCOCCOCCOCCNC(=O)CO[R2]","279.333","279.16818752","-1.34","19","0","6","2","14","86.25","C12H25NO6","InChI=1S/C12H25NO6/c1-2-16-5-6-18-9-10-19-8-7-17-4-3-13-12(15)11-14/h14H,2-11H2,1H3,(H,13,15)","NUHSPVQXOVPPHQ-UHFFFAOYSA-N" +"975","CCOCCOCC(N)=O","[R1]NC(=O)COCCOCC[R2]","147.174","147.089543276","-0.76","10","0","3","1","6","61.55","C6H13NO3","InChI=1S/C6H13NO3/c1-2-9-3-4-10-5-6(7)8/h2-5H2,1H3,(H2,7,8)","NHCPQLWQFVVDHX-UHFFFAOYSA-N" +"976","CCOCCOCCOCC(N)=O","[R1]NC(=O)COCCOCCOCC[R2]","191.227","191.115758024","-0.91","13","0","4","1","9","70.78","C8H17NO4","InChI=1S/C8H17NO4/c1-2-11-3-4-12-5-6-13-7-8(9)10/h2-7H2,1H3,(H2,9,10)","NNBNUYZWLQIAQC-UHFFFAOYSA-N" +"977","CCOCCOCCOCCOCC(N)=O","[R1]NC(=O)COCCOCCOCCOCC[R2]","235.28","235.141972772","-1.05","16","0","5","1","12","80.01","C10H21NO5","InChI=1S/C10H21NO5/c1-2-13-3-4-14-5-6-15-7-8-16-9-10(11)12/h2-9H2,1H3,(H2,11,12)","HORIVGWLKLJAPF-UHFFFAOYSA-N" +"978","CCC(N)=O","[R1]NC(=O)CC[R2]","73.095","73.052763844","-0.39","5","0","1","1","1","43.09","C3H7NO","InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)","QLNJFJADRCOGBJ-UHFFFAOYSA-N" +"979","CCCCC(N)=O","[R1]NC(=O)CCCC[R2]","101.149","101.084063972","0.51","7","0","1","1","3","43.09","C5H11NO","InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)","IPWFJLQDVFKJDU-UHFFFAOYSA-N" +"980","CCCCCCC(N)=O","[R1]NC(=O)CCCCCC[R2]","129.203","129.1153641","1.59","9","0","1","1","5","43.09","C7H15NO","InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)","AEDIXYWIVPYNBI-UHFFFAOYSA-N" +"981","CCCCCCCCC(N)=O","[R1]NC(=O)CCCCCCCC[R2]","157.257","157.146664228","2.68","11","0","1","1","7","43.09","C9H19NO","InChI=1S/C9H19NO/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H2,10,11)","GHLZUHZBBNDWHW-UHFFFAOYSA-N" +"982","CCOCCOCCOCCCCC=O","[R1]C(=O)CCCCOCCOCCOCC[R2]","218.293","218.151809184","0.3","15","0","4","0","12","44.76","C11H22O4","InChI=1S/C11H22O4/c1-2-13-8-9-15-11-10-14-7-5-3-4-6-12/h6H,2-5,7-11H2,1H3","TVTONMGAFMBIEE-UHFFFAOYSA-N" +"983","CCCOCCCCOCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCOCCCCOCCC[R2]","273.373","273.194008344","0.58","19","0","4","1","14","64.63","C14H27NO4","InChI=1S/C14H27NO4/c1-2-10-18-11-3-4-12-19-13-6-8-15-14(17)7-5-9-16/h9H,2-8,10-13H2,1H3,(H,15,17)","LYEKRVSKERKZTQ-UHFFFAOYSA-N" +"984","CCCCCCOCCCCCOCCCCC=O","[R1]C(=O)CCCCOCCCCCOCCCCCC[R2]","272.429","272.235144884","3.48","19","0","3","0","16","35.53","C16H32O3","InChI=1S/C16H32O3/c1-2-3-4-8-13-18-15-10-6-11-16-19-14-9-5-7-12-17/h12H,2-11,13-16H2,1H3","MREZGIJDDKLJAB-UHFFFAOYSA-N" +"985","CCCCCCOCCCCCCOCCCCCC=O","[R1]C(=O)CCCCCOCCCCCCOCCCCCC[R2]","300.483","300.266445012","4.2","21","0","3","0","18","35.53","C18H36O3","InChI=1S/C18H36O3/c1-2-3-4-10-15-20-17-12-7-8-13-18-21-16-11-6-5-9-14-19/h14H,2-13,15-18H2,1H3","SGYAHJQVKILNRH-UHFFFAOYSA-N" +"986","CCCCOCCCCOCCCCOCCCCCC=O","[R1]C(=O)CCCCCOCCCCOCCCCOCCCC[R2]","316.482","316.261359632","2.97","22","0","4","0","19","44.76","C18H36O4","InChI=1S/C18H36O4/c1-2-3-13-20-15-8-9-17-22-18-11-10-16-21-14-7-5-4-6-12-19/h12H,2-11,13-18H2,1H3","ILSJXDDMHYRCAR-UHFFFAOYSA-N" +"987","CCCCCCOCCCCOCCCCOCCCCOCCCCCC=O","[R1]C(=O)CCCCCOCCCCOCCCCOCCCCOCCCCCC[R2]","416.643","416.350174636","4.62","29","0","5","0","26","53.99","C24H48O5","InChI=1S/C24H48O5/c1-2-3-4-8-17-26-19-10-12-21-28-23-14-15-24-29-22-13-11-20-27-18-9-6-5-7-16-25/h16H,2-15,17-24H2,1H3","HFKSJAJZQDJXQR-UHFFFAOYSA-N" +"988","CCCCCCOCCOCCOCCOCCOCCOCCCCCC=O","[R1]C(=O)CCCCCOCCOCCOCCOCCOCCOCCCCCC[R2]","420.587","420.308703748","2.18","29","0","7","0","26","72.45","C22H44O7","InChI=1S/C22H44O7/c1-2-3-4-8-11-24-13-15-26-17-19-28-21-22-29-20-18-27-16-14-25-12-9-6-5-7-10-23/h10H,2-9,11-22H2,1H3","AZIKOAQQSVTNGC-UHFFFAOYSA-N" +"989","CCOCCOCCOCCN","[R1]CCOCCOCCOCCN[R2]","177.244","177.136493468","-0.79","12","0","4","1","9","53.71","C8H19NO3","InChI=1S/C8H19NO3/c1-2-10-5-6-12-8-7-11-4-3-9/h2-9H2,1H3","WWJVRDMJNJTOBL-UHFFFAOYSA-N" +"990","NCCOCCOCCNC(=O)CO","[R1]NCCOCCOCCNC(=O)CO[R2]","206.242","206.126657056","-2.35","14","0","5","3","9","93.81","C8H18N2O4","InChI=1S/C8H18N2O4/c9-1-3-13-5-6-14-4-2-10-8(12)7-11/h11H,1-7,9H2,(H,10,12)","YSTUQSIFXBNAOT-UHFFFAOYSA-N" +"991","NCCOCCNC(=O)CO","[R1]NCCOCCNC(=O)CO[R2]","162.189","162.100442308","-2.2","11","0","4","3","6","84.58","C6H14N2O3","InChI=1S/C6H14N2O3/c7-1-3-11-4-2-8-6(10)5-9/h9H,1-5,7H2,(H,8,10)","FTBLOENAESLBFM-UHFFFAOYSA-N" +"992","CCOCCOCCOCCOCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","410.504","410.251582796","-1.15","28","0","9","0","25","90.91","C19H38O9","InChI=1S/C19H38O9/c1-2-21-6-7-23-10-11-25-14-15-27-18-19-28-17-16-26-13-12-24-9-8-22-5-3-4-20/h4H,2-3,5-19H2,1H3","NSIIVBKTTWZVBU-UHFFFAOYSA-N" +"993","CCCOCCOCCOCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCOCCOCCOCCC[R2]","289.372","289.188922964","-0.28","20","0","5","1","15","73.86","C14H27NO5","InChI=1S/C14H27NO5/c1-2-8-18-10-12-20-13-11-19-9-4-6-15-14(17)5-3-7-16/h7H,2-6,8-13H2,1H3,(H,15,17)","KAZVYKPEGHVBSS-UHFFFAOYSA-N" +"994","CCCNC(=O)CCOCCOCCOCC","[R1]CCCNC(=O)CCOCCOCCOCC[R2]","247.335","247.17835828","0.29","17","0","4","1","12","56.79","C12H25NO4","InChI=1S/C12H25NO4/c1-3-6-13-12(14)5-7-16-10-11-17-9-8-15-4-2/h3-11H2,1-2H3,(H,13,14)","NBKPZJBBKGPIJV-UHFFFAOYSA-N" +"995","CCCNC(=O)CCOCCOCCOCCOCC","[R1]CCCNC(=O)CCOCCOCCOCCOCC[R2]","291.388","291.204573028","0.14","20","0","5","1","15","66.02","C14H29NO5","InChI=1S/C14H29NO5/c1-3-6-15-14(16)5-7-18-10-11-20-13-12-19-9-8-17-4-2/h3-13H2,1-2H3,(H,15,16)","DFLDBRXTRJJFKC-UHFFFAOYSA-N" +"996","CCCNC(=O)CCOCCOCCOCCOCCOCC","[R1]CCCNC(=O)CCOCCOCCOCCOCCOCC[R2]","335.441","335.230787776","0","23","0","6","1","18","75.25","C16H33NO6","InChI=1S/C16H33NO6/c1-3-6-17-16(18)5-7-20-10-11-22-14-15-23-13-12-21-9-8-19-4-2/h3-15H2,1-2H3,(H,17,18)","UDSYHQHLBBGNDT-UHFFFAOYSA-N" +"997","CCCNC(=O)CCOCCOCCOCCOCCOCCOCC","[R1]CCCNC(=O)CCOCCOCCOCCOCCOCCOCC[R2]","379.494","379.257002524","-0.15","26","0","7","1","21","84.48","C18H37NO7","InChI=1S/C18H37NO7/c1-3-6-19-18(20)5-7-22-10-11-24-14-15-26-17-16-25-13-12-23-9-8-21-4-2/h3-17H2,1-2H3,(H,19,20)","REPCTFQRHOGVEE-UHFFFAOYSA-N" +"998","CCCNC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCC","[R1]CCCNC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCC[R2]","626.785","626.398975296","-1.49","43","0","12","2","36","150.5","C29H58N2O12","InChI=1S/C29H58N2O12/c1-3-7-30-28(32)5-9-35-14-17-39-23-26-43-27-24-41-19-16-37-11-8-31-29(33)6-10-36-15-18-40-22-25-42-21-20-38-13-12-34-4-2/h3-27H2,1-2H3,(H,30,32)(H,31,33)","DDCZNDUMQFIGCE-UHFFFAOYSA-N" +"999","CCCCCCNC(=O)CC","[R1]CCCCCCNC(=O)CC[R2]","157.257","157.146664228","2.35","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-6-7-8-10-9(11)4-2/h3-8H2,1-2H3,(H,10,11)","WVNFFHLXDXOSGO-UHFFFAOYSA-N" +"1000","CCOCCOCCOCCOCCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)CCOCCOCCOCCOCC[R2]","317.426","317.220223092","0.28","22","1","5","0","13","57.23","C16H31NO5","InChI=1S/C16H31NO5/c1-2-19-10-11-21-14-15-22-13-12-20-9-6-16(18)17-7-4-3-5-8-17/h2-15H2,1H3","GORQSGKROVUXHB-UHFFFAOYSA-N" +"1001","CCOCCOCCOCCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)CCOCCOCCOCC[R2]","273.373","273.194008344","0.43","19","1","4","0","10","48","C14H27NO4","InChI=1S/C14H27NO4/c1-2-17-10-11-19-13-12-18-9-6-14(16)15-7-4-3-5-8-15/h2-13H2,1H3","IOKWKYZOEBVEBU-UHFFFAOYSA-N" +"1002","CCOCCOCCOCCC(=O)N1CC(C)C1","[R1]CC1CN(C1)C(=O)CCOCCOCCOCC[R2]","259.346","259.17835828","0.15","18","1","4","0","10","48","C13H25NO4","InChI=1S/C13H25NO4/c1-3-16-6-7-18-9-8-17-5-4-13(15)14-10-12(2)11-14/h12H,3-11H2,1-2H3","CUZHEHSKFZQZPO-UHFFFAOYSA-N" +"1003","CCCCCCCCCC(=O)N1CCN(CC2=CC=C(C)C=C2)CC1","[R1]CCCCCCCCCC(=O)N1CCN(CC1)CC2=CC=C(C=C2)C[R2]","344.543","344.282763772","5.47","25","2","2","0","10","23.55","C22H36N2O","InChI=1S/C22H36N2O/c1-3-4-5-6-7-8-9-10-22(25)24-17-15-23(16-18-24)19-21-13-11-20(2)12-14-21/h11-14H,3-10,15-19H2,1-2H3","XZIZADNFZVHVRR-UHFFFAOYSA-N" +"1004","CCCCCCCCCC(=O)N1CCNCC1","[R1]CCCCCCCCCC(=O)N1CCN(CC1)[R2]","240.391","240.220163516","3.14","17","1","2","1","8","32.34","C14H28N2O","InChI=1S/C14H28N2O/c1-2-3-4-5-6-7-8-9-14(17)16-12-10-15-11-13-16/h15H,2-13H2,1H3","CJFPGCKUAUNMHO-UHFFFAOYSA-N" +"1005","CCCOCCCCOCCCNC(C)=O","[R1]CC(=O)NCCCOCCCCOCCC[R2]","231.336","231.18344366","1.21","16","0","3","1","11","47.56","C12H25NO3","InChI=1S/C12H25NO3/c1-3-8-15-9-4-5-10-16-11-6-7-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","QXBRTKUNDWWBCM-UHFFFAOYSA-N" +"1006","CCOCC1=CN(CCOCCOCCC=O)N=N1","[R1]C(=O)CCOCCOCCN1C=C(N=N1)COCC[R2]","271.317","271.153206152","-1.19","19","1","7","0","12","75.47","C12H21N3O4","InChI=1S/C12H21N3O4/c1-2-17-11-12-10-15(14-13-12)4-7-19-9-8-18-6-3-5-16/h5,10H,2-4,6-9,11H2,1H3","VRVRIXZCPFKIQB-UHFFFAOYSA-N" +"1007","C#CCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCC#C[R2]","244.287","244.13107374","-0.82","17","0","5","0","13","53.99","C12H20O5","InChI=1S/C12H20O5/c1-2-5-14-7-9-16-11-12-17-10-8-15-6-3-4-13/h1,4H,3,5-12H2","NEBHYQIAMLUJDI-UHFFFAOYSA-N" +"1008","OCCOCCO","[R1]OCCOCCO[R2]","106.121","106.06299418","-1.29","7","0","3","2","4","49.69","C4H10O3","InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2","MTHSVFCYNBDYFN-UHFFFAOYSA-N" +"1009","OCC1=CN=C(CO)C=N1","[R1]OCC1=CN=C(C=N1)CO[R2]","140.142","140.058577496","-1.92","10","1","4","2","2","66.24","C6H8N2O2","InChI=1S/C6H8N2O2/c9-3-5-1-7-6(4-10)2-8-5/h1-2,9-10H,3-4H2","HTXOIHGJECPJIU-UHFFFAOYSA-N" +"1010","CCOCCN1C=C(COCC)N=N1","[R1]CCOCC1=CN(N=N1)CCOCC[R2]","199.254","199.132076784","-0.11","14","1","5","0","7","49.17","C9H17N3O2","InChI=1S/C9H17N3O2/c1-3-13-6-5-12-7-9(10-11-12)8-14-4-2/h7H,3-6,8H2,1-2H3","GRLLJNJWRWKWSX-UHFFFAOYSA-N" +"1011","CCOCCOCCOCCN1C=C(COCC)N=N1","[R1]CCOCC1=CN(N=N1)CCOCCOCCOCC[R2]","287.36","287.18450628","-0.4","20","1","7","0","13","67.63","C13H25N3O4","InChI=1S/C13H25N3O4/c1-3-17-7-8-20-10-9-19-6-5-16-11-13(14-15-16)12-18-4-2/h11H,3-10,12H2,1-2H3","YBYSAXFBXHPGBP-UHFFFAOYSA-N" +"1012","CN1CCNCC1","[R1]N1CCN(CC1)C[R2]","100.165","100.100048384","-0.39","7","1","2","1","0","15.27","C5H12N2","InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3","PVOAHINGSUIXLS-UHFFFAOYSA-N" +"1013","CCCO","[R1]OCCC[R2]","60.096","60.057514876","0.44","4","0","1","1","1","20.23","C3H8O","InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","BDERNNFJNOPAEC-UHFFFAOYSA-N" +"1014","CC(=O)NCCCN(C)C(C)C","[R1]C(C)(C)N(C)CCCNC(=O)C[R2]","172.272","172.15756326","0.73","12","0","2","1","5","32.34","C9H20N2O","InChI=1S/C9H20N2O/c1-8(2)11(4)7-5-6-10-9(3)12/h8H,5-7H2,1-4H3,(H,10,12)","KDDWELLQASOHNW-UHFFFAOYSA-N" +"1015","CC(=O)NCCCCN(C)C(C)C","[R1]C(C)(C)N(C)CCCCNC(=O)C[R2]","186.299","186.173213324","1.09","13","0","2","1","6","32.34","C10H22N2O","InChI=1S/C10H22N2O/c1-9(2)12(4)8-6-5-7-11-10(3)13/h9H,5-8H2,1-4H3,(H,11,13)","LVBHCIMSCQFXKA-UHFFFAOYSA-N" +"1016","CC(=O)NCCOCCN(C)C(C)C","[R1]C(C)(C)N(C)CCOCCNC(=O)C[R2]","202.298","202.168127944","0.23","14","0","3","1","7","41.57","C10H22N2O2","InChI=1S/C10H22N2O2/c1-9(2)12(4)6-8-14-7-5-11-10(3)13/h9H,5-8H2,1-4H3,(H,11,13)","BXCKIGATIPFOMS-UHFFFAOYSA-N" +"1017","CC(=O)NCCOCCOCCN(C)C(C)C","[R1]C(C)(C)N(C)CCOCCOCCNC(=O)C[R2]","246.351","246.194342692","0.08","17","0","4","1","10","50.8","C12H26N2O3","InChI=1S/C12H26N2O3/c1-11(2)14(4)6-8-17-10-9-16-7-5-13-12(3)15/h11H,5-10H2,1-4H3,(H,13,15)","WDKNYGIKNAZDNY-UHFFFAOYSA-N" +"1018","CC(=O)NCCOCCOCCOCCN(C)C(C)C","[R1]C(C)(C)N(C)CCOCCOCCOCCNC(=O)C[R2]","290.404","290.22055744","-0.06","20","0","5","1","13","60.03","C14H30N2O4","InChI=1S/C14H30N2O4/c1-13(2)16(4)6-8-19-10-12-20-11-9-18-7-5-15-14(3)17/h13H,5-12H2,1-4H3,(H,15,17)","MFJGKGROGOLTMK-UHFFFAOYSA-N" +"1019","CC(=O)NCCN(C)C(C)C","[R1]C(C)(C)N(C)CCNC(=O)C[R2]","158.245","158.141913196","0.38","11","0","2","1","4","32.34","C8H18N2O","InChI=1S/C8H18N2O/c1-7(2)10(4)6-5-9-8(3)11/h7H,5-6H2,1-4H3,(H,9,11)","WFGDITSPCFYUOZ-UHFFFAOYSA-N" +"1020","CCCCN(C)C(C)C","[R1]C(C)(C)N(C)CCCC[R2]","129.247","129.151749608","2.31","9","0","1","0","4","3.24","C8H19N","InChI=1S/C8H19N/c1-5-6-7-9(4)8(2)3/h8H,5-7H2,1-4H3","KKBDINYFLTTZAQ-UHFFFAOYSA-N" +"1021","CCCN(C)C(C)C","[R1]C(C)(C)N(C)CCC[R2]","115.22","115.136099544","1.96","8","0","1","0","3","3.24","C7H17N","InChI=1S/C7H17N/c1-5-6-8(4)7(2)3/h7H,5-6H2,1-4H3","OYQDUCLFZSKBCZ-UHFFFAOYSA-N" +"1022","CC(C)N(C)CCCNC(=O)CO","[R1]C(C)(C)N(C)CCCNC(=O)CO[R2]","188.271","188.15247788","0.08","13","0","3","2","6","52.57","C9H20N2O2","InChI=1S/C9H20N2O2/c1-8(2)11(3)6-4-5-10-9(13)7-12/h8,12H,4-7H2,1-3H3,(H,10,13)","GECLTMRIXDTICE-UHFFFAOYSA-N" +"1023","CC(=O)NCCCN(C)C","[R1]CN(C)CCCNC(=O)C[R2]","144.218","144.126263132","-0.06","10","0","2","1","4","32.34","C7H16N2O","InChI=1S/C7H16N2O/c1-7(10)8-5-4-6-9(2)3/h4-6H2,1-3H3,(H,8,10)","OHLICMMXIJECIN-UHFFFAOYSA-N" +"1024","CCCN(C)CCCNC(C)=O","[R1]CCCN(C)CCCNC(=O)C[R2]","172.272","172.15756326","0.83","12","0","2","1","6","32.34","C9H20N2O","InChI=1S/C9H20N2O/c1-4-7-11(3)8-5-6-10-9(2)12/h4-8H2,1-3H3,(H,10,12)","JANJMBPFCYDLQZ-UHFFFAOYSA-N" +"1025","CC(=O)NCCOCCN(C)C","[R1]CN(C)CCOCCNC(=O)C[R2]","174.244","174.136827816","-0.57","12","0","3","1","6","41.57","C8H18N2O2","InChI=1S/C8H18N2O2/c1-8(11)9-4-6-12-7-5-10(2)3/h4-7H2,1-3H3,(H,9,11)","NCCAWFFMEPWOOH-UHFFFAOYSA-N" +"1026","CCCN(C)CCOCCNC(C)=O","[R1]CCCN(C)CCOCCNC(=O)C[R2]","202.298","202.168127944","0.32","14","0","3","1","8","41.57","C10H22N2O2","InChI=1S/C10H22N2O2/c1-4-6-12(3)7-9-14-8-5-11-10(2)13/h4-9H2,1-3H3,(H,11,13)","ZFWHIVXUTMRFOV-UHFFFAOYSA-N" +"1027","CC(=O)NCCCN(C)C(C)(C)CCC#N","[R1]C(CC(C)(C)N(C)CCCNC(=O)C[R2])C#N","225.336","225.184112356","0.6","16","0","3","1","7","56.13","C12H23N3O","InChI=1S/C12H23N3O/c1-11(16)14-9-6-10-15(4)12(2,3)7-5-8-13/h5-7,9-10H2,1-4H3,(H,14,16)","LJNAQLYOVRMQER-UHFFFAOYSA-N" +"1028","CN(C)CCOCCNC(=O)CN","[R1]CN(C)CCOCCNC(=O)CN[R2]","189.259","189.147726848","-1.48","13","0","4","2","7","67.59","C8H19N3O2","InChI=1S/C8H19N3O2/c1-11(2)4-6-13-5-3-10-8(12)7-9/h3-7,9H2,1-2H3,(H,10,12)","IELFBMABZWXVAF-UHFFFAOYSA-N" +"1029","CCCN(C)CCOCCNC(=O)CN","[R1]CCCN(C)CCOCCNC(=O)CN[R2]","217.313","217.179026976","-0.59","15","0","4","2","9","67.59","C10H23N3O2","InChI=1S/C10H23N3O2/c1-3-5-13(2)6-8-15-7-4-12-10(14)9-11/h3-9,11H2,1-2H3,(H,12,14)","WYTCOWNFAQMJJZ-UHFFFAOYSA-N" +"1030","CC(C)N(C)CCOCCNC(=O)CN","[R1]C(C)(C)N(C)CCOCCNC(=O)CN[R2]","217.313","217.179026976","-0.68","15","0","4","2","8","67.59","C10H23N3O2","InChI=1S/C10H23N3O2/c1-9(2)13(3)5-7-15-6-4-12-10(14)8-11/h9H,4-8,11H2,1-3H3,(H,12,14)","OOMRMVJYDVKEIA-UHFFFAOYSA-N" +"1031","CCCNC(=O)CC","[R1]CCCNC(=O)CC[R2]","115.176","115.099714036","0.91","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-5-7-6(8)4-2/h3-5H2,1-2H3,(H,7,8)","YUMCRXLLWKQDJY-UHFFFAOYSA-N" +"1032","NCCCCCCCC=O","[R1]NCCCCCCCC(=O)[R2]","143.23","143.131014164","0.87","10","0","2","1","7","43.09","C8H17NO","InChI=1S/C8H17NO/c9-7-5-3-1-2-4-6-8-10/h8H,1-7,9H2","GKOPBHPTLGFKOR-UHFFFAOYSA-N" +"1033","NCCCCCCCCCCC=O","[R1]NCCCCCCCCCCC(=O)[R2]","185.311","185.177964356","2.5","13","0","2","1","10","43.09","C11H23NO","InChI=1S/C11H23NO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h11H,1-10,12H2","XSVQSLVVCYRXCL-UHFFFAOYSA-N" +"1034","NCCCCCCCCCCCC=O","[R1]NCCCCCCCCCCCC(=O)[R2]","199.338","199.19361442","3.04","14","0","2","1","11","43.09","C12H25NO","InChI=1S/C12H25NO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h12H,1-11,13H2","GDWQVDJDAUJLON-UHFFFAOYSA-N" +"1035","CCCCNC(=O)CO","[R1]OCC(=O)NCCCC[R2]","131.175","131.094628656","0.14","9","0","2","2","4","49.33","C6H13NO2","InChI=1S/C6H13NO2/c1-2-3-4-7-6(9)5-8/h8H,2-5H2,1H3,(H,7,9)","WFYNRXPMFUYIDC-UHFFFAOYSA-N" +"1036","CNC(=O)CCCC=O","[R1]CNC(=O)CCCC(=O)[R2]","129.159","129.078978592","-0.73","9","0","2","1","4","46.17","C6H11NO2","InChI=1S/C6H11NO2/c1-7-6(9)4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)","MGPSVKVFOOVOFZ-UHFFFAOYSA-N" +"1037","O=CCN1CCC(CNC=O)CC1","[R1]C(=O)NCC1CCN(CC1)CC(=O)[R2]","184.239","184.121177752","0.46","13","1","3","1","5","49.41","C9H16N2O2","InChI=1S/C9H16N2O2/c12-6-5-11-3-1-9(2-4-11)7-10-8-13/h6,8-9H,1-5,7H2,(H,10,13)","AYWVMRKDYWNHKQ-UHFFFAOYSA-N" +"1038","O=CCCCC=O","[R1]C(=O)CCCC(=O)[R2]","100.117","100.052429496","-0.55","7","0","2","0","4","34.14","C5H8O2","InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2","SXRSQZLOMIGNAQ-UHFFFAOYSA-N" +"1039","CC1CCN(C=O)CC1","[R1]CC1CCN(CC1)C(=O)[R2]","127.187","127.099714036","1.56","9","1","1","0","1","20.31","C7H13NO","InChI=1S/C7H13NO/c1-7-2-4-8(6-9)5-3-7/h6-7H,2-5H2,1H3","WCKITLGQGJSRBV-UHFFFAOYSA-N" +"1040","NCCCCCC(N)=O","[R1]NC(=O)CCCCCN[R2]","130.191","130.110613068","-0.8","9","0","2","2","5","69.11","C6H14N2O","InChI=1S/C6H14N2O/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H2,8,9)","ZLHYDRXTDZFRDZ-UHFFFAOYSA-N" +"1041","NCCOCCOCC(N)=O","[R1]NC(=O)COCCOCCN[R2]","162.189","162.100442308","-2.07","11","0","4","2","7","87.57","C6H14N2O3","InChI=1S/C6H14N2O3/c7-1-2-10-3-4-11-5-6(8)9/h1-5,7H2,(H2,8,9)","CDFONQZJZPNQML-UHFFFAOYSA-N" +"1042","CCCCCCCCNC(C)=O","[R1]CCCCCCCCNC(=O)C[R2]","171.284","171.162314292","2.96","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-4-5-6-7-8-9-11-10(2)12/h3-9H2,1-2H3,(H,11,12)","GLJKLMQZANYKBO-UHFFFAOYSA-N" +"1043","C1CC(CCN2CCNCC2)CCN1","[R1]N1CCC(CC1)CCN2CCN(CC2)[R2]","197.326","197.189197736","0.28","14","2","3","2","3","27.3","C11H23N3","InChI=1S/C11H23N3/c1-4-12-5-2-11(1)3-8-14-9-6-13-7-10-14/h11-13H,1-10H2","MXTMUSBXYDAXEK-UHFFFAOYSA-N" +"1044","C1CC(OCCN2CCNCC2)CCN1","[R1]N1CCC(CC1)OCCN2CCN(CC2)[R2]","213.325","213.184112356","-0.41","15","2","4","2","4","36.53","C11H23N3O","InChI=1S/C11H23N3O/c1-3-12-4-2-11(1)15-10-9-14-7-5-13-6-8-14/h11-13H,1-10H2","JXCKBJKSCSVLCY-UHFFFAOYSA-N" +"1045","OCCCCCN1CCNCC1","[R1]OCCCCCN1CCN(CC1)[R2]","172.272","172.15756326","0","12","1","3","2","5","35.5","C9H20N2O","InChI=1S/C9H20N2O/c12-9-3-1-2-6-11-7-4-10-5-8-11/h10,12H,1-9H2","JQOBQNAVHUEQPB-UHFFFAOYSA-N" +"1046","C1CC(CN2CCN(CC3CCNCC3)CC2)CCN1","[R1]N1CCC(CC1)CN2CCN(CC2)CC3CCN(CC3)[R2]","280.46","280.262697024","0.71","20","3","4","2","4","30.54","C16H32N4","InChI=1S/C16H32N4/c1-5-17-6-2-15(1)13-19-9-11-20(12-10-19)14-16-3-7-18-8-4-16/h15-18H,1-14H2","CXPVURPCWVRDAG-UHFFFAOYSA-N" +"1047","C1CC(CCN2CCC3(CCNCC3)CC2)CCN1","[R1]N1CCC2(CC1)CCN(CC2)CCC3CCN(CC3)[R2]","265.445","265.251797992","1.6","19","3","3","2","3","27.3","C16H31N3","InChI=1S/C16H31N3/c1-8-17-9-2-15(1)3-12-19-13-6-16(7-14-19)4-10-18-11-5-16/h15,17-18H,1-14H2","DILBUBUHQKMCKO-UHFFFAOYSA-N" +"1048","C1CC(CCN2CCC3(CCNCC3)CC2)CCN1","[R1]N1CCC(CC1)CCN2CCC3(CCN(CC3)[R2])CC2","265.445","265.251797992","1.6","19","3","3","2","3","27.3","C16H31N3","InChI=1S/C16H31N3/c1-8-17-9-2-15(1)3-12-19-13-6-16(7-14-19)4-10-18-11-5-16/h15,17-18H,1-14H2","DILBUBUHQKMCKO-UHFFFAOYSA-N" +"1049","C1CC(CN2CCOC3(CCNCC3)CC2)CCN1","[R1]N1CCC(CC1)CN2CCC3(CCN(CC3)[R2])OCC2","267.417","267.231062548","0.51","19","3","4","2","2","36.53","C15H29N3O","InChI=1S/C15H29N3O/c1-6-16-7-2-14(1)13-18-10-5-15(19-12-11-18)3-8-17-9-4-15/h14,16-17H,1-13H2","BFCQBZFXQYTGJH-UHFFFAOYSA-N" +"1050","C1CC(CCN2CCOC3(CCNCC3)CC2)CCN1","[R1]N1CCC(CC1)CCN2CCC3(CCN(CC3)[R2])OCC2","281.444","281.246712612","0.86","20","3","4","2","3","36.53","C16H31N3O","InChI=1S/C16H31N3O/c1-7-17-8-2-15(1)3-11-19-12-6-16(20-14-13-19)4-9-18-10-5-16/h15,17-18H,1-14H2","YMEPHYOPKJJPFD-UHFFFAOYSA-N" +"1051","C1CC2(CCN1)CC(CN1CC3(CCNCC3)C1)C2","[R1]N1CCC2(CC1)CC(C2)CN3CC4(C3)CCN(CC4)[R2]","263.429","263.236147928","1.13","19","4","3","2","2","27.3","C16H29N3","InChI=1S/C16H29N3/c1-5-17-6-2-15(1)9-14(10-15)11-19-12-16(13-19)3-7-18-8-4-16/h14,17-18H,1-13H2","KMDFIPVKOHKDMJ-UHFFFAOYSA-N" +"1052","C1CC(CN2CCNCC2)CCN1","[R1]N1CCC(CC1)CN2CCN(CC2)[R2]","183.299","183.173547672","-0.08","13","2","3","2","2","27.3","C10H21N3","InChI=1S/C10H21N3/c1-3-11-4-2-10(1)9-13-7-5-12-6-8-13/h10-12H,1-9H2","INUYEZQAQSEPMT-UHFFFAOYSA-N" +"1053","OC1CCC2(CC1)CCN(CC1CCNCC1)CC2","[R1]OC1CCC2(CC1)CCN(CC2)CC3CCN(CC3)[R2]","266.429","266.23581358","1.77","19","3","3","2","2","35.5","C16H30N2O","InChI=1S/C16H30N2O/c19-15-1-5-16(6-2-15)7-11-18(12-8-16)13-14-3-9-17-10-4-14/h14-15,17,19H,1-13H2","WBRXCBGYGQLNQG-UHFFFAOYSA-N" +"1054","CCOC1=CC=C(CC)C=C1","[R1]CCOC1=CC=C(C=C1)CC[R2]","150.221","150.104465068","3.06","11","1","1","0","3","9.23","C10H14O","InChI=1S/C10H14O/c1-3-9-5-7-10(8-6-9)11-4-2/h5-8H,3-4H2,1-2H3","BQBROHBMIBOPFU-UHFFFAOYSA-N" +"1055","CCCOC1=CC=C(C)C=C1","[R1]CC1=CC=C(C=C1)OCCC[R2]","150.221","150.104465068","3.15","11","1","1","0","3","9.23","C10H14O","InChI=1S/C10H14O/c1-3-8-11-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3","QLTKVDKXTKKJOX-UHFFFAOYSA-N" +"1056","CCCC1=CC=C(C)C=C1","[R1]CC1=CC=C(C=C1)CCC[R2]","134.222","134.109550448","3.63","10","1","0","0","2","0","C10H14","InChI=1S/C10H14/c1-3-4-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3","JXFVMNFKABWTHD-UHFFFAOYSA-N" +"1057","CCC1=CC=C(C)C(F)=C1","[R1]CC1=C(C=C(C=C1)CC[R2])F","138.185","138.084478572","3.18","10","1","0","0","1","0","C9H11F","InChI=1S/C9H11F/c1-3-8-5-4-7(2)9(10)6-8/h4-6H,3H2,1-2H3","DYKMICWOBLSRIW-UHFFFAOYSA-N" +"1058","NCCCNC(=O)CCCCCCNC(=O)CO","[R1]NCCCNC(=O)CCCCCCNC(=O)CO[R2]","259.35","259.18959166","-0.83","18","0","4","4","11","104.45","C12H25N3O3","InChI=1S/C12H25N3O3/c13-7-5-9-14-11(17)6-3-1-2-4-8-15-12(18)10-16/h16H,1-10,13H2,(H,14,17)(H,15,18)","GXRUEVSAWFUYNL-UHFFFAOYSA-N" +"1059","CCCCCCCC(=O)NCCCN","[R1]NCCCNC(=O)CCCCCCC[R2]","200.326","200.188863388","1.95","14","0","2","2","9","55.12","C11H24N2O","InChI=1S/C11H24N2O/c1-2-3-4-5-6-8-11(14)13-10-7-9-12/h2-10,12H2,1H3,(H,13,14)","AZGZCTUTODQNFW-UHFFFAOYSA-N" +"1060","CCCCCCCNC(=O)CO","[R1]CCCCCCCNC(=O)CO[R2]","173.256","173.141578848","1.76","12","0","2","2","7","49.33","C9H19NO2","InChI=1S/C9H19NO2/c1-2-3-4-5-6-7-10-9(12)8-11/h11H,2-8H2,1H3,(H,10,12)","BPFGOQULJGPNTD-UHFFFAOYSA-N" +"1061","OCCCCCN1C=C(CN2CCNCC2)N=N1","[R1]N1CCN(CC1)CC2=CN(N=N2)CCCCCO[R2]","253.35","253.190260356","-0.77","18","2","6","2","7","66.21","C12H23N5O","InChI=1S/C12H23N5O/c18-9-3-1-2-6-17-11-12(14-15-17)10-16-7-4-13-5-8-16/h11,13,18H,1-10H2","MTIMZAHMBOLSHZ-UHFFFAOYSA-N" +"1062","OCCN1CCNCC1","[R1]N1CCN(CC1)CCO[R2]","130.191","130.110613068","-1.08","9","1","3","2","2","35.5","C6H14N2O","InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2","WFCSWCVEJLETKA-UHFFFAOYSA-N" +"1063","OCCCN1CCNCC1","[R1]N1CCN(CC1)CCCO[R2]","144.218","144.126263132","-0.72","10","1","3","2","3","35.5","C7H16N2O","InChI=1S/C7H16N2O/c10-7-1-4-9-5-2-8-3-6-9/h8,10H,1-7H2","LWEOFVINMVZGAS-UHFFFAOYSA-N" +"1064","OCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCO[R2]","186.299","186.173213324","0.35","13","1","3","2","6","35.5","C10H22N2O","InChI=1S/C10H22N2O/c13-10-4-2-1-3-7-12-8-5-11-6-9-12/h11,13H,1-10H2","RMIIQABTVWHYKA-UHFFFAOYSA-N" +"1065","CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCC[R2]","142.246","142.146998576","0.86","10","1","2","1","3","15.27","C8H18N2","InChI=1S/C8H18N2/c1-2-3-6-10-7-4-9-5-8-10/h9H,2-8H2,1H3","YKSVXVKIYYQWBB-UHFFFAOYSA-N" +"1066","CCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC[R2]","156.273","156.16264864","1.4","11","1","2","1","4","15.27","C9H20N2","InChI=1S/C9H20N2/c1-2-3-4-7-11-8-5-10-6-9-11/h10H,2-9H2,1H3","MJWWNBHUIIRNDZ-UHFFFAOYSA-N" +"1067","CCCCCN1C=C(CN2CCNCC2)N=N1","[R1]N1CCN(CC1)CC2=CN(N=N2)CCCCC[R2]","237.351","237.195345736","0.63","17","2","5","1","6","45.98","C12H23N5","InChI=1S/C12H23N5/c1-2-3-4-7-17-11-12(14-15-17)10-16-8-5-13-6-9-16/h11,13H,2-10H2,1H3","SPLUTQOUWLEIRU-UHFFFAOYSA-N" +"1068","CCOCCNC(=O)CCOCCOCC","[R1]CCOCCNC(=O)CCOCCOCC[R2]","233.308","233.162708216","-0.23","16","0","4","1","11","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-3-14-8-6-12-11(13)5-7-16-10-9-15-4-2/h3-10H2,1-2H3,(H,12,13)","RRHXXGGYPBLUBP-UHFFFAOYSA-N" +"1069","CCCN1CCN(CCNC(=O)CCOCCOCC)CC1","[R1]CCCN1CCN(CC1)CCNC(=O)CCOCCOCC[R2]","315.458","315.252191916","0.29","22","1","5","1","12","54.04","C16H33N3O3","InChI=1S/C16H33N3O3/c1-3-7-18-9-11-19(12-10-18)8-6-17-16(20)5-13-22-15-14-21-4-2/h3-15H2,1-2H3,(H,17,20)","FVQKRLOBYKWDEY-UHFFFAOYSA-N" +"1070","O=CNCCCCCCCCNC(=O)CO","[R1]C(=O)NCCCCCCCCNC(=O)CO[R2]","230.308","230.163042564","1.32","16","0","3","3","11","78.43","C11H22N2O3","InChI=1S/C11H22N2O3/c14-9-11(16)13-8-6-4-2-1-3-5-7-12-10-15/h10,14H,1-9H2,(H,12,15)(H,13,16)","MLFHWPIWTNJODL-UHFFFAOYSA-N" +"1071","CCOCCOCCOCCOCCC(=O)NC1=CC=CC(C)=C1","[R1]CC1=CC(=CC=C1)NC(=O)CCOCCOCCOCCOCC[R2]","339.432","339.204573028","1.17","24","1","5","1","14","66.02","C18H29NO5","InChI=1S/C18H29NO5/c1-3-21-9-10-23-13-14-24-12-11-22-8-7-18(20)19-17-6-4-5-16(2)15-17/h4-6,15H,3,7-14H2,1-2H3,(H,19,20)","WRKJGBIKJXWNON-UHFFFAOYSA-N" +"1072","O=CCCCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCNC(=O)CO[R2]","201.266","201.136493468","0.48","14","0","3","2","9","66.4","C10H19NO3","InChI=1S/C10H19NO3/c12-8-6-4-2-1-3-5-7-11-10(14)9-13/h8,13H,1-7,9H2,(H,11,14)","WIQGTRQGYZGWML-UHFFFAOYSA-N" +"1073","CCCCO","[R1]OCCCC[R2]","74.123","74.07316494","0.79","5","0","1","1","2","20.23","C4H10O","InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","LRHPLDYGYMQRHN-UHFFFAOYSA-N" +"1074","CCOCCOCCNC(=O)CN","[R1]CCOCCOCCNC(=O)CN[R2]","190.243","190.131742436","-1.3","13","0","4","2","8","73.58","C8H18N2O3","InChI=1S/C8H18N2O3/c1-2-12-5-6-13-4-3-10-8(11)7-9/h2-7,9H2,1H3,(H,10,11)","PHICTDCYZJZWBO-UHFFFAOYSA-N" +"1075","CC(=O)NCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCNC(=O)C[R2]","247.291","247.141972772","-1.47","17","0","5","1","12","73.86","C11H21NO5","InChI=1S/C11H21NO5/c1-11(14)12-3-6-16-8-10-17-9-7-15-5-2-4-13/h4H,2-3,5-10H2,1H3,(H,12,14)","SVZLKBWUDJMXGH-UHFFFAOYSA-N" +"1076","CCOCCNC(C)=O","[R1]CCOCCNC(=O)C[R2]","131.175","131.094628656","-0.24","9","0","2","1","4","38.33","C6H13NO2","InChI=1S/C6H13NO2/c1-3-9-5-4-7-6(2)8/h3-5H2,1-2H3,(H,7,8)","VNVZKKJQVMBZNN-UHFFFAOYSA-N" +"1077","CCCOCCOCCOCCNC(=O)CO","[R1]CCCOCCOCCOCCNC(=O)CO[R2]","249.307","249.157622836","-0.66","17","0","5","2","12","77.02","C11H23NO5","InChI=1S/C11H23NO5/c1-2-4-15-6-8-17-9-7-16-5-3-12-11(14)10-13/h13H,2-10H2,1H3,(H,12,14)","DXHOONGGAMPJPN-UHFFFAOYSA-N" +"1078","CCCNC(=O)CCCCCCNC(=O)CO","[R1]CCCNC(=O)CCCCCCNC(=O)CO[R2]","244.335","244.178692628","0.64","17","0","3","3","10","78.43","C12H24N2O3","InChI=1S/C12H24N2O3/c1-2-8-13-11(16)7-5-3-4-6-9-14-12(17)10-15/h15H,2-10H2,1H3,(H,13,16)(H,14,17)","WPFSARBSQPVWDD-UHFFFAOYSA-N" +"1079","O=CCCCCCCNC(=O)CO","[R1]C(=O)CCCCCCNC(=O)CO[R2]","187.239","187.120843404","-0.07","13","0","3","2","8","66.4","C9H17NO3","InChI=1S/C9H17NO3/c11-7-5-3-1-2-4-6-10-9(13)8-12/h7,12H,1-6,8H2,(H,10,13)","FBJRVOACVHVTEO-UHFFFAOYSA-N" +"1080","O=C(CO)NCCCCCCC(=O)NCCO","[R1]OCCNC(=O)CCCCCCNC(=O)CO[R2]","246.307","246.157957184","-0.94","17","0","4","4","10","98.66","C11H22N2O4","InChI=1S/C11H22N2O4/c14-8-7-13-10(16)5-3-1-2-4-6-12-11(17)9-15/h14-15H,1-9H2,(H,12,17)(H,13,16)","CDVOMNZSLUETHP-UHFFFAOYSA-N" +"1081","CCOCCOCCOCCNC(=O)CN","[R1]CCOCCOCCOCCNC(=O)CN[R2]","234.296","234.157957184","-1.45","16","0","5","2","11","82.81","C10H22N2O4","InChI=1S/C10H22N2O4/c1-2-14-5-6-16-8-7-15-4-3-12-10(13)9-11/h2-9,11H2,1H3,(H,12,13)","DCKAJMRUSXPRRX-UHFFFAOYSA-N" +"1082","CCOCCNC(=O)CN","[R1]CCOCCNC(=O)CN[R2]","146.19","146.105527688","-1.15","10","0","3","2","5","64.35","C6H14N2O2","InChI=1S/C6H14N2O2/c1-2-10-4-3-8-6(9)5-7/h2-5,7H2,1H3,(H,8,9)","JRKNJYMVYPWZND-UHFFFAOYSA-N" +"1083","CCOCCOCCC(N)=O","[R1]NC(=O)CCOCCOCC[R2]","161.201","161.10519334","-0.86","11","0","3","1","7","61.55","C7H15NO3","InChI=1S/C7H15NO3/c1-2-10-5-6-11-4-3-7(8)9/h2-6H2,1H3,(H2,8,9)","KMFYAANKBFXERF-UHFFFAOYSA-N" +"1084","CCOCCOCCOCCOCCC(N)=O","[R1]NC(=O)CCOCCOCCOCCOCC[R2]","249.307","249.157622836","-1.15","17","0","5","1","13","80.01","C11H23NO5","InChI=1S/C11H23NO5/c1-2-14-5-6-16-9-10-17-8-7-15-4-3-11(12)13/h2-10H2,1H3,(H2,12,13)","FZZPLPGZROHDIE-UHFFFAOYSA-N" +"1085","CC(N)=O","[R1]NC(=O)C[R2]","59.068","59.03711378","-0.86","4","0","1","1","0","43.09","C2H5NO","InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","DLFVBJFMPXGRIB-UHFFFAOYSA-N" +"1086","CCCC(N)=O","[R1]NC(=O)CCC[R2]","87.122","87.068413908","-0.03","6","0","1","1","2","43.09","C4H9NO","InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)","DNSISZSEWVHGLH-UHFFFAOYSA-N" +"1087","CCCCCC(N)=O","[R1]NC(=O)CCCCC[R2]","115.176","115.099714036","1.05","8","0","1","1","4","43.09","C6H13NO","InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)","ALBYIUDWACNRRB-UHFFFAOYSA-N" +"1088","C#CCCCCCCC","[R1]CCCCCCCC#C[R2]","124.227","124.125200512","4.05","9","0","0","0","5","0","C9H16","InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3","OSSQSXOTMIGBCF-UHFFFAOYSA-N" +"1089","CCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCC[R2]","173.212","173.10519334","-0.87","12","0","3","1","7","55.4","C8H15NO3","InChI=1S/C8H15NO3/c1-2-12-7-5-9-8(11)4-3-6-10/h6H,2-5,7H2,1H3,(H,9,11)","HQNNHAYYQCEVPP-UHFFFAOYSA-N" +"1090","CCOCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCOCC[R2]","217.265","217.131408088","-1.02","15","0","4","1","10","64.63","C10H19NO4","InChI=1S/C10H19NO4/c1-2-14-8-9-15-7-5-11-10(13)4-3-6-12/h6H,2-5,7-9H2,1H3,(H,11,13)","KDAIXUIQPNUHIR-UHFFFAOYSA-N" +"1091","NCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCN[R2]","188.227","188.116092372","-2.18","13","0","4","2","8","81.42","C8H16N2O3","InChI=1S/C8H16N2O3/c9-3-6-13-7-4-10-8(12)2-1-5-11/h5H,1-4,6-7,9H2,(H,10,12)","VEEHVJQSYMNZHW-UHFFFAOYSA-N" +"1092","NCCOCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCOCCN[R2]","232.28","232.14230712","-2.33","16","0","5","2","11","90.65","C10H20N2O4","InChI=1S/C10H20N2O4/c11-3-6-15-8-9-16-7-4-12-10(14)2-1-5-13/h5H,1-4,6-9,11H2,(H,12,14)","KROVULALCQJERG-UHFFFAOYSA-N" +"1093","NCCOCCOCCOCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCOCCOCCOCCN[R2]","276.333","276.168521868","-2.48","19","0","6","2","14","99.88","C12H24N2O5","InChI=1S/C12H24N2O5/c13-3-6-17-8-10-19-11-9-18-7-4-14-12(16)2-1-5-15/h5H,1-4,6-11,13H2,(H,14,16)","DPXRNKZXXHGWBJ-UHFFFAOYSA-N" +"1094","NCCCOCCOCCOCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCOCCOCCOCCCN[R2]","304.387","304.199821996","-1.76","21","0","6","2","16","99.88","C14H28N2O5","InChI=1S/C14H28N2O5/c15-5-2-8-19-10-12-21-13-11-20-9-3-6-16-14(18)4-1-7-17/h7H,1-6,8-13,15H2,(H,16,18)","RKNUFOYHPXSCQV-UHFFFAOYSA-N" +"1095","CCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCC[R2]","213.321","213.172878976","2.33","15","0","2","1","10","46.17","C12H23NO2","InChI=1S/C12H23NO2/c1-2-3-4-5-6-7-10-13-12(15)9-8-11-14/h11H,2-10H2,1H3,(H,13,15)","DBDJJJHMJGHNTO-UHFFFAOYSA-N" +"1096","CCCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCCC[R2]","227.348","227.18852904","2.87","16","0","2","1","11","46.17","C13H25NO2","InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-11-14-13(16)10-9-12-15/h12H,2-11H2,1H3,(H,14,16)","JFOFEDMCDUEZAL-UHFFFAOYSA-N" +"1097","CCCCCCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCCCCCC[R2]","269.429","269.235479232","4.49","19","0","2","1","14","46.17","C16H31NO2","InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-16(19)13-12-15-18/h15H,2-14H2,1H3,(H,17,19)","AYKSXGYVGBZFIU-UHFFFAOYSA-N" +"1098","CCCCCCCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCCCCCCC[R2]","283.456","283.251129296","5.03","20","0","2","1","15","46.17","C17H33NO2","InChI=1S/C17H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-17(20)14-13-16-19/h16H,2-15H2,1H3,(H,18,20)","RUQGAESQCNEDIH-UHFFFAOYSA-N" +"1099","CCCOCCOCCOCCCNC(=O)CO","[R1]OCC(=O)NCCCOCCOCCOCCC[R2]","263.334","263.1732729","-0.3","18","0","5","2","13","77.02","C12H25NO5","InChI=1S/C12H25NO5/c1-2-5-16-7-9-18-10-8-17-6-3-4-13-12(15)11-14/h14H,2-11H2,1H3,(H,13,15)","BBDDYLXZIGBXQL-UHFFFAOYSA-N" +"1100","CCC=O","[R1]CCC(=O)[R2]","58.08","58.041864812","0.2","4","0","1","0","1","17.07","C3H6O","InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3","NBBJYMSMWIIQGU-UHFFFAOYSA-N" +"1101","CCCC=O","[R1]CCCC(=O)[R2]","72.107","72.057514876","0.55","5","0","1","0","2","17.07","C4H8O","InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3","ZTQSAGDEMFDKMZ-UHFFFAOYSA-N" +"1102","CCOCCNC=O","[R1]C(=O)NCCOCC[R2]","117.148","117.078978592","0.36","8","0","2","1","5","38.33","C5H11NO2","InChI=1S/C5H11NO2/c1-2-8-4-3-6-5-7/h5H,2-4H2,1H3,(H,6,7)","FRLCQIRNLBDGNF-UHFFFAOYSA-N" +"1103","CCOCCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCCOCC[R2]","293.36","293.183837584","-0.23","20","0","6","1","17","75.25","C13H27NO6","InChI=1S/C13H27NO6/c1-2-16-5-6-18-9-10-20-12-11-19-8-7-17-4-3-14-13-15/h13H,2-12H2,1H3,(H,14,15)","BCTAJPMTXBNWSL-UHFFFAOYSA-N" +"1104","CCOCCOCCOCCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCCOCCOCCOCC[R2]","381.466","381.23626708","-0.52","26","0","8","1","23","93.71","C17H35NO8","InChI=1S/C17H35NO8/c1-2-20-5-6-22-9-10-24-13-14-26-16-15-25-12-11-23-8-7-21-4-3-18-17-19/h17H,2-16H2,1H3,(H,18,19)","CLZZSWNZUZZVQP-UHFFFAOYSA-N" +"1105","CC1=CC=C(CNC=O)C=C1","[R1]C(=O)NCC1=CC=C(C=C1)C[R2]","149.193","149.084063972","2","11","1","1","1","3","29.1","C9H11NO","InChI=1S/C9H11NO/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5,7H,6H2,1H3,(H,10,11)","YCDUEKOIMBQNQF-UHFFFAOYSA-N" +"1106","NCCOCCNC=O","[R1]C(=O)NCCOCCN[R2]","132.163","132.089877624","-0.95","9","0","3","2","6","64.35","C5H12N2O2","InChI=1S/C5H12N2O2/c6-1-3-9-4-2-7-5-8/h5H,1-4,6H2,(H,7,8)","QWWWNGYUAGEDFS-UHFFFAOYSA-N" +"1107","NCCOCCOCCOCCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCCOCCOCCOCCN[R2]","396.481","396.247166112","-1.83","27","0","9","2","24","119.73","C17H36N2O8","InChI=1S/C17H36N2O8/c18-1-3-21-5-7-23-9-11-25-13-15-27-16-14-26-12-10-24-8-6-22-4-2-19-17-20/h17H,1-16,18H2,(H,19,20)","FGBFVVCIAQEWJB-UHFFFAOYSA-N" +"1108","NCC1=CC=C(CNC=O)C=C1","[R1]C(=O)NCC1=CC=C(C=C1)CN[R2]","164.208","164.094963004","0.49","12","1","2","2","4","55.12","C9H12N2O","InChI=1S/C9H12N2O/c10-5-8-1-3-9(4-2-8)6-11-7-12/h1-4,7H,5-6,10H2,(H,11,12)","HMEOQDVNYCLQFR-UHFFFAOYSA-N" +"1109","CCOCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCOCC[R2]","310.387","310.1991533","-0.98","21","0","7","1","18","75.61","C14H30O7","InChI=1S/C14H30O7/c1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15/h15H,2-14H2,1H3","UKXKPKBTMYNOFS-UHFFFAOYSA-N" +"1110","CCOCCOCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCOCCOCC[R2]","354.44","354.225368048","-1.12","24","0","8","1","21","84.84","C16H34O8","InChI=1S/C16H34O8/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h17H,2-16H2,1H3","PJWQOENWHPEPKI-UHFFFAOYSA-N" +"1111","CCN1CCNCC1","[R1]N1CCN(CC1)CC[R2]","114.192","114.115698448","-0.03","8","1","2","1","1","15.27","C6H14N2","InChI=1S/C6H14N2/c1-2-8-5-3-7-4-6-8/h7H,2-6H2,1H3","WGCYRFWNGRMRJA-UHFFFAOYSA-N" +"1112","CCCN1CCNCC1","[R1]N1CCN(CC1)CCC[R2]","128.219","128.131348512","0.5","9","1","2","1","2","15.27","C7H16N2","InChI=1S/C7H16N2/c1-2-5-9-6-3-8-4-7-9/h8H,2-7H2,1H3","QLEIDMAURCRVCX-UHFFFAOYSA-N" +"1113","C1CN(C2CNC2)CCN1","[R1]N1CCN(CC1)C2CN(C2)[R2]","141.218","141.12659748","-0.98","10","2","3","2","1","27.3","C7H15N3","InChI=1S/C7H15N3/c1-3-10(4-2-8-1)7-5-9-6-7/h7-9H,1-6H2","YOFQVUAASHWECH-UHFFFAOYSA-N" +"1114","C1CN(CC2CNC2)CCN1","[R1]N1CCN(CC1)CC2CN(C2)[R2]","155.245","155.142247544","-0.32","11","2","3","2","2","27.3","C8H17N3","InChI=1S/C8H17N3/c1-3-11(4-2-9-1)7-8-5-10-6-8/h8-10H,1-7H2","POYSZJGSBCKKHD-UHFFFAOYSA-N" +"1115","C1CC(N2CCNCC2)CCN1","[R1]N1CCN(CC1)C2CCN(CC2)[R2]","169.272","169.157897608","-0.27","12","2","3","2","1","27.3","C9H19N3","InChI=1S/C9H19N3/c1-3-10-4-2-9(1)12-7-5-11-6-8-12/h9-11H,1-8H2","ZHYYBDZASCMDMP-UHFFFAOYSA-N" +"1116","C1CC(CN2CCNCC2)CCN1","[R1]N1CCN(CC1)CC2CCN(CC2)[R2]","183.299","183.173547672","-0.08","13","2","3","2","2","27.3","C10H21N3","InChI=1S/C10H21N3/c1-3-11-4-2-10(1)9-13-7-5-12-6-8-13/h10-12H,1-9H2","INUYEZQAQSEPMT-UHFFFAOYSA-N" +"1117","O=CN1CCN(C2CNC2)CC1","[R1]C(=O)N1CCN(CC1)C2CN(C2)[R2]","169.228","169.1215121","-0.5","12","2","3","1","2","35.58","C8H15N3O","InChI=1S/C8H15N3O/c12-7-10-1-3-11(4-2-10)8-5-9-6-8/h7-9H,1-6H2","PAUCQDUDVXCKMY-UHFFFAOYSA-N" +"1118","O=CN1CCN(CC2CNC2)CC1","[R1]C(=O)N1CCN(CC1)CC2CN(C2)[R2]","183.255","183.137162164","-0.31","13","2","3","1","3","35.58","C9H17N3O","InChI=1S/C9H17N3O/c13-8-12-3-1-11(2-4-12)7-9-5-10-6-9/h8-10H,1-7H2","SSXCJUQMHLEMBA-UHFFFAOYSA-N" +"1119","O=CN1CCN(C2CCNCC2)CC1","[R1]C(=O)N1CCN(CC1)C2CCN(CC2)[R2]","197.282","197.152812228","0.22","14","2","3","1","2","35.58","C10H19N3O","InChI=1S/C10H19N3O/c14-9-12-5-7-13(8-6-12)10-1-3-11-4-2-10/h9-11H,1-8H2","CEWAMUGCONQRIM-UHFFFAOYSA-N" +"1120","O=CN1CCN(CC2CCNCC2)CC1","[R1]C(=O)N1CCN(CC1)CC2CCN(CC2)[R2]","211.309","211.168462292","0.41","15","2","3","1","3","35.58","C11H21N3O","InChI=1S/C11H21N3O/c15-10-14-7-5-13(6-8-14)9-11-1-3-12-4-2-11/h10-12H,1-9H2","VZRNXIFWKOQQHE-UHFFFAOYSA-N" +"1121","C1CC(N2CCNCC2)CCN1","[R1]N1CCC(CC1)N2CCN(CC2)[R2]","169.272","169.157897608","-0.27","12","2","3","2","1","27.3","C9H19N3","InChI=1S/C9H19N3/c1-3-10-4-2-9(1)12-7-5-11-6-8-12/h9-11H,1-8H2","ZHYYBDZASCMDMP-UHFFFAOYSA-N" +"1122","C1CN(C2CC3(CNC3)C2)CCN1","[R1]N1CCN(CC1)C2CC3(C2)CN(C3)[R2]","181.283","181.157897608","-0.38","13","3","3","2","1","27.3","C10H19N3","InChI=1S/C10H19N3/c1-3-13(4-2-11-1)9-5-10(6-9)7-12-8-10/h9,11-12H,1-8H2","SXLLQSCFEYHAID-UHFFFAOYSA-N" +"1123","C1CN(CC2CC3(CNC3)C2)CCN1","[R1]N1CCN(CC1)CC2CC3(C2)CN(C3)[R2]","195.31","195.173547672","-0.19","14","3","3","2","2","27.3","C11H21N3","InChI=1S/C11H21N3/c1-3-14(4-2-12-1)7-10-5-11(6-10)8-13-9-11/h10,12-13H,1-9H2","FVECTRXDFQITCL-UHFFFAOYSA-N" +"1124","C1CN(C2CC3(CCNC3)C2)CCN1","[R1]N1CCN(CC1)C2CC3(C2)CCN(C3)[R2]","195.31","195.173547672","-0.02","14","3","3","2","1","27.3","C11H21N3","InChI=1S/C11H21N3/c1-2-13-9-11(1)7-10(8-11)14-5-3-12-4-6-14/h10,12-13H,1-9H2","COZLEXIDIARMLD-UHFFFAOYSA-N" +"1125","C1CN(CC2CC3(CCNC3)C2)CCN1","[R1]N1CCN(CC1)CC2CC3(C2)CCN(C3)[R2]","209.337","209.189197736","0.17","15","3","3","2","2","27.3","C12H23N3","InChI=1S/C12H23N3/c1-2-14-10-12(1)7-11(8-12)9-15-5-3-13-4-6-15/h11,13-14H,1-10H2","BJQBFWXCZWMMBQ-UHFFFAOYSA-N" +"1126","C1CN(C2CCC3(CCNCC3)CC2)CCN1","[R1]N1CCN(CC1)C2CCC3(CC2)CCN(CC3)[R2]","237.391","237.220497864","1.05","17","3","3","2","1","27.3","C14H27N3","InChI=1S/C14H27N3/c1-3-14(5-7-15-8-6-14)4-2-13(1)17-11-9-16-10-12-17/h13,15-16H,1-12H2","BEUMRJIOBZNETB-UHFFFAOYSA-N" +"1127","C1CN(C2CCC3(CC2)CNC3)CCN1","[R1]N1CCN(CC1)C2CCC3(CC2)CN(C3)[R2]","209.337","209.189197736","0.34","15","3","3","2","1","27.3","C12H23N3","InChI=1S/C12H23N3/c1-3-12(9-14-10-12)4-2-11(1)15-7-5-13-6-8-15/h11,13-14H,1-10H2","WZLJSMLEHOSJAQ-UHFFFAOYSA-N" +"1128","C1CC2(C1)CCNCC2","[R1]N1CCC2(CC1)CC(C2)[R2]","125.215","125.12044948","1.8","9","2","1","1","0","12.03","C8H15N","InChI=1S/C8H15N/c1-2-8(3-1)4-6-9-7-5-8/h9H,1-7H2","BSQKGAVROUDOTE-UHFFFAOYSA-N" +"1129","C1CCC2(CC1)CCNCC2","[R1]N1CCC2(CCC(CC2)[R2])CC1","153.269","153.151749608","2.88","11","2","1","1","0","12.03","C10H19N","InChI=1S/C10H19N/c1-2-4-10(5-3-1)6-8-11-9-7-10/h11H,1-9H2","LIZKZVQBLDHKCY-UHFFFAOYSA-N" +"1130","COCCCCCOCCN","[R1]NCCOCCCCCOC[R2]","161.245","161.141578848","0.06","11","0","3","1","8","44.48","C8H19NO2","InChI=1S/C8H19NO2/c1-10-6-3-2-4-7-11-8-5-9/h2-9H2,1H3","ISJVFOKTVLRBAA-UHFFFAOYSA-N" +"1131","COCCCCCOCCO","[R1]OCCOCCCCCOC[R2]","162.229","162.125594436","0.32","11","0","3","1","8","38.69","C8H18O3","InChI=1S/C8H18O3/c1-10-6-3-2-4-7-11-8-5-9/h9H,2-8H2,1H3","HIZGXXSKDYGGPV-UHFFFAOYSA-N" +"1132","CCCCCCOCC","[R1]CCCCCCOCC[R2]","130.231","130.135765196","2.78","9","0","1","0","6","9.23","C8H18O","InChI=1S/C8H18O/c1-3-5-6-7-8-9-4-2/h3-8H2,1-2H3","ZXHQLEQLZPJIFG-UHFFFAOYSA-N" +"1133","CCCCCCCCOCC","[R1]CCCCCCCCOCC[R2]","158.285","158.167065324","3.86","11","0","1","0","8","9.23","C10H22O","InChI=1S/C10H22O/c1-3-5-6-7-8-9-10-11-4-2/h3-10H2,1-2H3","WJVJBXHEMGVIMM-UHFFFAOYSA-N" +"1134","C#CCCCCCC=O","[R1]C(=O)CCCCCC#C[R2]","124.183","124.088815004","1.68","9","0","1","0","5","17.07","C8H12O","InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h1,8H,3-7H2","OEPKOGKYPMWNSI-UHFFFAOYSA-N" +"1135","C#CCCCCCCCC=O","[R1]C(=O)CCCCCCCC#C[R2]","152.237","152.120115132","2.76","11","0","1","0","7","17.07","C10H16O","InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h1,10H,3-9H2","NLWWQVPUYZRMKI-UHFFFAOYSA-N" +"1136","C#CCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCC#C[R2]","180.291","180.15141526","3.84","13","0","1","0","9","17.07","C12H20O","InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h1,12H,3-11H2","TUZQWBWNQPYHKL-UHFFFAOYSA-N" +"1137","CCOCCOCCOCCOCC(N)=O","[R1]CCOCCOCCOCCOCC(=O)N[R2]","235.28","235.141972772","-1.05","16","0","5","1","12","80.01","C10H21NO5","InChI=1S/C10H21NO5/c1-2-13-3-4-14-5-6-15-7-8-16-9-10(11)12/h2-9H2,1H3,(H2,11,12)","HORIVGWLKLJAPF-UHFFFAOYSA-N" +"1138","CC1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]CC1CCN(CC1)C2=NC=C(C=N2)C(=O)[R2]","205.261","205.1215121","1.4","15","2","4","0","2","46.09","C11H15N3O","InChI=1S/C11H15N3O/c1-9-2-4-14(5-3-9)11-12-6-10(8-15)7-13-11/h6-9H,2-5H2,1H3","SGSCOVAWDUORNP-UHFFFAOYSA-N" +"1139","CCC1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]CCC1CCN(CC1)C2=NC=C(C=N2)C(=O)[R2]","219.288","219.137162164","1.94","16","2","4","0","3","46.09","C12H17N3O","InChI=1S/C12H17N3O/c1-2-10-3-5-15(6-4-10)12-13-7-11(9-16)8-14-12/h7-10H,2-6H2,1H3","RQFQTAHIGRMTRI-UHFFFAOYSA-N" +"1140","CCCC1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]CCCC1CCN(CC1)C2=NC=C(C=N2)C(=O)[R2]","233.315","233.152812228","2.49","17","2","4","0","4","46.09","C13H19N3O","InChI=1S/C13H19N3O/c1-2-3-11-4-6-16(7-5-11)13-14-8-12(10-17)9-15-13/h8-11H,2-7H2,1H3","ITIMFVJRMVPZBL-UHFFFAOYSA-N" +"1141","CCCN1CCN(C2=NC=C(C=O)C=N2)CC1","[R1]CCCN1CCN(CC1)C2=NC=C(C=N2)C(=O)[R2]","234.303","234.148061196","0.83","17","2","5","0","4","49.33","C12H18N4O","InChI=1S/C12H18N4O/c1-2-3-15-4-6-16(7-5-15)12-13-8-11(10-17)9-14-12/h8-10H,2-7H2,1H3","KXRMMGIROWBXFF-UHFFFAOYSA-N" +"1142","CCCN1CCN(C2=CC=C(C=O)C=C2)CC1","[R1]CCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)[R2]","232.327","232.15756326","2.21","17","2","3","0","4","23.55","C14H20N2O","InChI=1S/C14H20N2O/c1-2-7-15-8-10-16(11-9-15)14-5-3-13(12-17)4-6-14/h3-6,12H,2,7-11H2,1H3","PWAYCDIFWBVFBX-UHFFFAOYSA-N" +"1143","CCN1CCN(C2=CC=C(C=O)C=N2)CC1","[R1]CCN1CCN(CC1)C2=NC=C(C=C2)C(=O)[R2]","219.288","219.137162164","0.95","16","2","4","0","3","36.44","C12H17N3O","InChI=1S/C12H17N3O/c1-2-14-5-7-15(8-6-14)12-4-3-11(10-16)9-13-12/h3-4,9-10H,2,5-8H2,1H3","FLZUBYBFDYGLHX-UHFFFAOYSA-N" +"1144","CCCN1CCN(C2=CC=C(C=O)C=N2)CC1","[R1]CCCN1CCN(CC1)C2=NC=C(C=C2)C(=O)[R2]","233.315","233.152812228","1.48","17","2","4","0","4","36.44","C13H19N3O","InChI=1S/C13H19N3O/c1-2-5-15-6-8-16(9-7-15)13-4-3-12(11-17)10-14-13/h3-4,10-11H,2,5-9H2,1H3","LREAQTVZINBEKJ-UHFFFAOYSA-N" +"1145","CCN1CCN(C2=CN=C(C=O)C=N2)CC1","[R1]CCN1CCN(CC1)C2=NC=C(N=C2)C(=O)[R2]","220.276","220.132411132","0.21","16","2","5","0","3","49.33","C11H16N4O","InChI=1S/C11H16N4O/c1-2-14-3-5-15(6-4-14)11-8-12-10(9-16)7-13-11/h7-9H,2-6H2,1H3","BUISCTZMKKXUGI-UHFFFAOYSA-N" +"1146","CCCN1CCN(C2=CN=C(C(N)=O)C=N2)CC1","[R1]CCCN1CCN(CC1)C2=NC=C(N=C2)C(=O)N[R2]","249.318","249.158960228","0.15","18","2","5","1","4","75.35","C12H19N5O","InChI=1S/C12H19N5O/c1-2-3-16-4-6-17(7-5-16)11-9-14-10(8-15-11)12(13)18/h8-9H,2-7H2,1H3,(H2,13,18)","NFCPODJQJJJEGA-UHFFFAOYSA-N" +"1147","CCCN1CCN(C2=CN=CC=N2)CC1","[R1]CCCN1CCN(CC1)C2=NC=C(N=C2)[R2]","206.293","206.153146576","0.94","15","2","4","0","3","32.26","C11H18N4","InChI=1S/C11H18N4/c1-2-5-14-6-8-15(9-7-14)11-10-12-3-4-13-11/h3-4,10H,2,5-9H2,1H3","DKVFJXQBBFNJGN-UHFFFAOYSA-N" +"1148","CCCN1CCN(C(=O)C2=CN=CN=C2)CC1","[R1]CCCN1CCN(CC1)C(=O)C2=CN=C(N=C2)[R2]","234.303","234.148061196","0.37","17","2","4","0","3","49.33","C12H18N4O","InChI=1S/C12H18N4O/c1-2-3-15-4-6-16(7-5-15)12(17)11-8-13-10-14-9-11/h8-10H,2-7H2,1H3","HKGHQPBVMQLQKA-UHFFFAOYSA-N" +"1149","CCCCCCCCC(=O)NC","[R1]CNC(=O)CCCCCCCC[R2]","171.284","171.162314292","3.08","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-4-5-6-7-8-9-10(12)11-2/h3-9H2,1-2H3,(H,11,12)","DWWMMANVIWQXLM-UHFFFAOYSA-N" +"1150","CCCCCCCCCC(=O)NC","[R1]CNC(=O)CCCCCCCCC[R2]","185.311","185.177964356","3.62","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-4-5-6-7-8-9-10-11(13)12-2/h3-10H2,1-2H3,(H,12,13)","OJNCCSNXHKTDGS-UHFFFAOYSA-N" +"1151","CCCCCCCCCCC(=O)NC","[R1]CNC(=O)CCCCCCCCCC[R2]","199.338","199.19361442","4.16","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-4-5-6-7-8-9-10-11-12(14)13-2/h3-11H2,1-2H3,(H,13,14)","MUZVJRFZJAXVBM-UHFFFAOYSA-N" +"1152","CCCCCCCCCCCC(=O)NC","[R1]CNC(=O)CCCCCCCCCCC[R2]","213.365","213.209264484","4.7","15","0","1","1","10","29.1","C13H27NO","InChI=1S/C13H27NO/c1-3-4-5-6-7-8-9-10-11-12-13(15)14-2/h3-12H2,1-2H3,(H,14,15)","APWSJINSLHHRPD-UHFFFAOYSA-N" +"1153","CC1=CN(CCCCCCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCCCCCC(=O)[R2]","223.32","223.168462292","2.15","16","1","4","0","9","47.78","C12H21N3O","InChI=1S/C12H21N3O/c1-12-11-15(14-13-12)9-7-5-3-2-4-6-8-10-16/h10-11H,2-9H2,1H3","GDEPQUGWOZATSC-UHFFFAOYSA-N" +"1154","CC1=CN(CCCCCCCCCCC=O)N=N1","[R1]CC1=CN(N=N1)CCCCCCCCCCC(=O)[R2]","251.374","251.19976242","3.24","18","1","4","0","11","47.78","C14H25N3O","InChI=1S/C14H25N3O/c1-14-13-17(16-15-14)11-9-7-5-3-2-4-6-8-10-12-18/h12-13H,2-11H2,1H3","YWOZLNMUWWNRGV-UHFFFAOYSA-N" +"1155","CC1=CN(CCOCCOCCOCCOCCOCC=O)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCOCC(=O)[R2]","345.396","345.189985584","-1.18","24","1","9","0","17","93.93","C15H27N3O6","InChI=1S/C15H27N3O6/c1-15-14-18(17-16-15)2-4-20-6-8-22-10-12-24-13-11-23-9-7-21-5-3-19/h3,14H,2,4-13H2,1H3","RXPWPHQUKUUVAL-UHFFFAOYSA-N" +"1156","CCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCC[R2]","139.202","139.110947416","1.27","10","1","3","0","3","30.71","C7H13N3","InChI=1S/C7H13N3/c1-3-4-5-10-6-7(2)8-9-10/h6H,3-5H2,1-2H3","MYLJNRLZLNTTMH-UHFFFAOYSA-N" +"1157","CCCCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCCCC[R2]","181.283","181.157897608","2.9","13","1","3","0","6","30.71","C10H19N3","InChI=1S/C10H19N3/c1-3-4-5-6-7-8-13-9-10(2)11-12-13/h9H,3-8H2,1-2H3","UUMUOZRKBCQOFS-UHFFFAOYSA-N" +"1158","CCCCCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCCCCC[R2]","195.31","195.173547672","3.44","14","1","3","0","7","30.71","C11H21N3","InChI=1S/C11H21N3/c1-3-4-5-6-7-8-9-14-10-11(2)12-13-14/h10H,3-9H2,1-2H3","GPTPCTZGVSRNMN-UHFFFAOYSA-N" +"1159","CCCCCCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCCCCCC[R2]","209.337","209.189197736","3.98","15","1","3","0","8","30.71","C12H23N3","InChI=1S/C12H23N3/c1-3-4-5-6-7-8-9-10-15-11-12(2)13-14-15/h11H,3-10H2,1-2H3","MJZGAOOPWNXYSJ-UHFFFAOYSA-N" +"1160","CCCCCCCCCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCCCCCCCCC[R2]","223.364","223.2048478","4.52","16","1","3","0","9","30.71","C13H25N3","InChI=1S/C13H25N3/c1-3-4-5-6-7-8-9-10-11-16-12-13(2)14-15-16/h12H,3-11H2,1-2H3","OGKDLUIQGXUWQA-UHFFFAOYSA-N" +"1161","COCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOC[R2]","185.227","185.11642672","-0.27","13","1","5","0","6","49.17","C8H15N3O2","InChI=1S/C8H15N3O2/c1-8-7-11(10-9-8)3-4-13-6-5-12-2/h7H,3-6H2,1-2H3","YGAWRRQZFQGZCQ-UHFFFAOYSA-N" +"1162","COCCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCOC[R2]","317.386","317.195070964","-0.72","22","1","8","0","15","76.86","C14H27N3O5","InChI=1S/C14H27N3O5/c1-14-13-17(16-15-14)3-4-19-7-8-21-11-12-22-10-9-20-6-5-18-2/h13H,3-12H2,1-2H3","CGLHKWKITMCXIA-UHFFFAOYSA-N" +"1163","COCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOC[R2]","229.28","229.142641468","-0.42","16","1","6","0","9","58.4","C10H19N3O3","InChI=1S/C10H19N3O3/c1-10-9-13(12-11-10)3-4-15-7-8-16-6-5-14-2/h9H,3-8H2,1-2H3","BGDKNNCPTUBDNC-UHFFFAOYSA-N" +"1164","CCCCCC1=CN(CCOCCOC)N=N1","[R1]CCCCCC1=CN(N=N1)CCOCCOC[R2]","241.335","241.179026976","1.6","17","1","5","0","10","49.17","C12H23N3O2","InChI=1S/C12H23N3O2/c1-3-4-5-6-12-11-15(14-13-12)7-8-17-10-9-16-2/h11H,3-10H2,1-2H3","MHGXCJNTMUSCBZ-UHFFFAOYSA-N" +"1165","CCCCCCCCOC","[R1]CCCCCCCCOC[R2]","144.258","144.15141526","3.5","10","0","1","0","7","9.23","C9H20O","InChI=1S/C9H20O/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3","RIAWWRJHTAZJSU-UHFFFAOYSA-N" +"1166","CCCCCCCCOC","[R1]COCCCCCCCC[R2]","144.258","144.15141526","3.5","10","0","1","0","7","9.23","C9H20O","InChI=1S/C9H20O/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3","RIAWWRJHTAZJSU-UHFFFAOYSA-N" +"1167","COCCCCCCOC","[R1]COCCCCCCOC[R2]","146.23","146.130679816","1.36","10","0","2","0","7","18.46","C8H18O2","InChI=1S/C8H18O2/c1-9-7-5-3-4-6-8-10-2/h3-8H2,1-2H3","GZHQUHIMIVEQFV-UHFFFAOYSA-N" +"1168","COCCCCCCCCCOC","[R1]COCCCCCCCCCOC[R2]","188.311","188.177630008","2.98","13","0","2","0","10","18.46","C11H24O2","InChI=1S/C11H24O2/c1-12-10-8-6-4-3-5-7-9-11-13-2/h3-11H2,1-2H3","GXGHXTUSAJHVBB-UHFFFAOYSA-N" +"1169","COCCOC","[R1]COCCOC[R2]","90.122","90.06807956","-0.07","6","0","2","0","3","18.46","C4H10O2","InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3","XTHFKEDIFFGKHM-UHFFFAOYSA-N" +"1170","COCCOCCOC","[R1]COCCOCCOC[R2]","134.175","134.094294308","-0.22","9","0","3","0","6","27.69","C6H14O3","InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3","SBZXBUIDTXKZTM-UHFFFAOYSA-N" +"1171","CCCN1CCN(CCC)CC1","[R1]CCCN1CCN(CC1)CCC[R2]","170.3","170.178298704","1.86","12","1","2","0","4","6.48","C10H22N2","InChI=1S/C10H22N2/c1-3-5-11-7-9-12(6-4-2)10-8-11/h3-10H2,1-2H3","IVMKBBDVVDYGPS-UHFFFAOYSA-N" +"1172","CCCCNC(=O)CCCC","[R1]CCCCC(=O)NCCCC[R2]","157.257","157.146664228","0.82","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-7-9(11)10-8-6-4-2/h3-8H2,1-2H3,(H,10,11)","PKOPLDUHARSIKV-UHFFFAOYSA-N" +"1173","CCCCCCCC(=O)NCCCC","[R1]CCCCCCCC(=O)NCCCC[R2]","199.338","199.19361442","3.79","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-5-7-8-9-10-12(14)13-11-6-4-2/h3-11H2,1-2H3,(H,13,14)","YWTVKALTZBSCHL-UHFFFAOYSA-N" +"1174","COCCCO","[R1]OCCCOC[R2]","90.122","90.06807956","-0.25","6","0","2","1","3","29.46","C4H10O2","InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3","JDFDHBSESGTDAL-UHFFFAOYSA-N" +"1175","COCCOCCNC=O","[R1]C(=O)NCCOCCOC[R2]","147.174","147.089543276","-0.15","10","0","3","1","7","47.56","C6H13NO3","InChI=1S/C6H13NO3/c1-9-4-5-10-3-2-7-6-8/h6H,2-5H2,1H3,(H,7,8)","ZVDJTYLWNRBHED-UHFFFAOYSA-N" +"1176","NC(=O)CCCCCCNC(=O)CO","[R1]NC(=O)CCCCCCNC(=O)CO[R2]","202.254","202.131742436","-0.65","14","0","3","3","8","92.42","C9H18N2O3","InChI=1S/C9H18N2O3/c10-8(13)5-3-1-2-4-6-11-9(14)7-12/h12H,1-7H2,(H2,10,13)(H,11,14)","GHIQPAOURUMBDU-UHFFFAOYSA-N" +"1177","NC(=O)CCCCCCO","[R1]NC(=O)CCCCCCO[R2]","145.202","145.11027872","0","10","0","2","2","6","63.32","C7H15NO2","InChI=1S/C7H15NO2/c8-7(10)5-3-1-2-4-6-9/h9H,1-6H2,(H2,8,10)","FBOYCYMZFCPELD-UHFFFAOYSA-N" +"1178","NC(=O)CCCCCO","[R1]NC(=O)CCCCCO[R2]","131.175","131.094628656","-0.54","9","0","2","2","5","63.32","C6H13NO2","InChI=1S/C6H13NO2/c7-6(9)4-2-1-3-5-8/h8H,1-5H2,(H2,7,9)","DEYMOQSHMQAAFX-UHFFFAOYSA-N" +"1179","NC(=O)CCCCCCCO","[R1]NC(=O)CCCCCCCO[R2]","159.229","159.125928784","0.54","11","0","2","2","7","63.32","C8H17NO2","InChI=1S/C8H17NO2/c9-8(11)6-4-2-1-3-5-7-10/h10H,1-7H2,(H2,9,11)","HQLRUPGLUBOICI-UHFFFAOYSA-N" +"1180","NC(=O)CCCCCCCCO","[R1]NC(=O)CCCCCCCCO[R2]","173.256","173.141578848","1.09","12","0","2","2","8","63.32","C9H19NO2","InChI=1S/C9H19NO2/c10-9(12)7-5-3-1-2-4-6-8-11/h11H,1-8H2,(H2,10,12)","QNVXVUDRZIVEAO-UHFFFAOYSA-N" +"1181","NC(=O)COCCOCCO","[R1]NC(=O)COCCOCCO[R2]","163.173","163.084457896","-1.81","11","0","4","2","7","81.78","C6H13NO4","InChI=1S/C6H13NO4/c7-6(9)5-11-4-3-10-2-1-8/h8H,1-5H2,(H2,7,9)","FQIHGPNYNDYFGQ-UHFFFAOYSA-N" +"1182","CCCOCCOCCO","[R1]CCCOCCOCCO[R2]","148.202","148.109944372","0.14","10","0","3","1","7","38.69","C7H16O3","InChI=1S/C7H16O3/c1-2-4-9-6-7-10-5-3-8/h8H,2-7H2,1H3","DJCYDDALXPHSHR-UHFFFAOYSA-N" +"1183","NC(=O)COCCOCCOCCO","[R1]NC(=O)COCCOCCOCCO[R2]","207.226","207.110672644","-1.96","14","0","5","2","10","91.01","C8H17NO5","InChI=1S/C8H17NO5/c9-8(11)7-14-6-5-13-4-3-12-2-1-10/h10H,1-7H2,(H2,9,11)","OOWORAQZXONIRK-UHFFFAOYSA-N" +"1184","NC(=O)CCCCCCCCCO","[R1]NC(=O)CCCCCCCCCO[R2]","187.283","187.157228912","1.63","13","0","2","2","9","63.32","C10H21NO2","InChI=1S/C10H21NO2/c11-10(13)8-6-4-2-1-3-5-7-9-12/h12H,1-9H2,(H2,11,13)","GBNNJFNJJXHOEV-UHFFFAOYSA-N" +"1185","CCCCCN1CCN(CCCCCC(N)=O)CC1","[R1]NC(=O)CCCCCN1CCN(CC1)CCCCC[R2]","269.433","269.246712612","1.79","19","1","3","1","10","49.57","C15H31N3O","InChI=1S/C15H31N3O/c1-2-3-6-9-17-11-13-18(14-12-17)10-7-4-5-8-15(16)19/h2-14H2,1H3,(H2,16,19)","IGMOGKBCAJWVAE-UHFFFAOYSA-N" +"1186","CCCCCN1CCN(CCCC(N)=O)CC1","[R1]NC(=O)CCCN1CCN(CC1)CCCCC[R2]","241.379","241.215412484","1.07","17","1","3","1","8","49.57","C13H27N3O","InChI=1S/C13H27N3O/c1-2-3-4-7-15-9-11-16(12-10-15)8-5-6-13(14)17/h2-12H2,1H3,(H2,14,17)","BFXGPOWQGADDNG-UHFFFAOYSA-N" +"1187","CCCN1CCN(CCCCCC(N)=O)CC1","[R1]NC(=O)CCCCCN1CCN(CC1)CCC[R2]","241.379","241.215412484","0.89","17","1","3","1","8","49.57","C13H27N3O","InChI=1S/C13H27N3O/c1-2-7-15-9-11-16(12-10-15)8-5-3-4-6-13(14)17/h2-12H2,1H3,(H2,14,17)","RLVZVHFDJQLPBI-UHFFFAOYSA-N" +"1188","CCCN1CCN(CCCC(N)=O)CC1","[R1]NC(=O)CCCN1CCN(CC1)CCC[R2]","213.325","213.184112356","0.17","15","1","3","1","6","49.57","C11H23N3O","InChI=1S/C11H23N3O/c1-2-5-13-7-9-14(10-8-13)6-3-4-11(12)15/h2-10H2,1H3,(H2,12,15)","TYWSAUKHJFSMCT-UHFFFAOYSA-N" +"1189","CCCCCN1CCN(C(N)=O)CC1","[R1]NC(=O)N1CCN(CC1)CCCCC[R2]","199.298","199.168462292","0.75","14","1","2","1","4","49.57","C10H21N3O","InChI=1S/C10H21N3O/c1-2-3-4-5-12-6-8-13(9-7-12)10(11)14/h2-9H2,1H3,(H2,11,14)","PKTFKLVGWCMVRV-UHFFFAOYSA-N" +"1190","CCCCCCCCCN","[R1]NCCCCCCCCC[R2]","143.274","143.167399672","3.24","10","0","1","1","7","26.02","C9H21N","InChI=1S/C9H21N/c1-2-3-4-5-6-7-8-9-10/h2-10H2,1H3","FJDUDHYHRVPMJZ-UHFFFAOYSA-N" +"1191","CCCCCCCCCCN","[R1]NCCCCCCCCCC[R2]","157.301","157.183049736","3.79","11","0","1","1","8","26.02","C10H23N","InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3","MHZGKXUYDGKKIU-UHFFFAOYSA-N" +"1192","CCCCCCCCCCCN","[R1]NCCCCCCCCCCC[R2]","171.328","171.1986998","4.33","12","0","1","1","9","26.02","C11H25N","InChI=1S/C11H25N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-12H2,1H3","QFKMMXYLAPZKIB-UHFFFAOYSA-N" +"1193","C1CN(CC2CNC2)CCN1","[R1]N1CC(C1)CN2CCN(CC2)[R2]","155.245","155.142247544","-0.79","11","2","3","2","2","27.3","C8H17N3","InChI=1S/C8H17N3/c1-3-11(4-2-9-1)7-8-5-10-6-8/h8-10H,1-7H2","POYSZJGSBCKKHD-UHFFFAOYSA-N" +"1194","C1CN(C2CNC2)CCN1","[R1]N1CC(C1)N2CCN(CC2)[R2]","141.218","141.12659748","-0.98","10","2","3","2","1","27.3","C7H15N3","InChI=1S/C7H15N3/c1-3-10(4-2-8-1)7-5-9-6-7/h7-9H,1-6H2","YOFQVUAASHWECH-UHFFFAOYSA-N" +"1195","CN","[R1]NC[R2]","31.058","31.04219916","-0.71","2","0","1","1","0","26.02","CH5N","InChI=1S/CH5N/c1-2/h2H2,1H3","BAVYZALUXZFZLV-UHFFFAOYSA-N" +"1196","CCC(=O)NCCOC","[R1]CCC(=O)NCCOC[R2]","131.175","131.094628656","-0.14","9","0","2","1","4","38.33","C6H13NO2","InChI=1S/C6H13NO2/c1-3-6(8)7-4-5-9-2/h3-5H2,1-2H3,(H,7,8)","CVKMCTKUFWPCBY-UHFFFAOYSA-N" +"1197","CCCCCCCCCNC(=O)CC","[R1]CCC(=O)NCCCCCCCCC[R2]","199.338","199.19361442","3.97","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-5-6-7-8-9-10-11-13-12(14)4-2/h3-11H2,1-2H3,(H,13,14)","FPJVDQQLTKMMMF-UHFFFAOYSA-N" +"1198","CCCCCCCCCCNC(=O)CC","[R1]CCC(=O)NCCCCCCCCCC[R2]","213.365","213.209264484","4.51","15","0","1","1","10","29.1","C13H27NO","InChI=1S/C13H27NO/c1-3-5-6-7-8-9-10-11-12-14-13(15)4-2/h3-12H2,1-2H3,(H,14,15)","OYIZIUPDFGVXNG-UHFFFAOYSA-N" +"1199","CCCCCCCCCCC(=O)NCC","[R1]CCNC(=O)CCCCCCCCCC[R2]","213.365","213.209264484","4.53","15","0","1","1","10","29.1","C13H27NO","InChI=1S/C13H27NO/c1-3-5-6-7-8-9-10-11-12-13(15)14-4-2/h3-12H2,1-2H3,(H,14,15)","QFZHIMKZKRGXQF-UHFFFAOYSA-N" +"1200","CCCCCCCNC(=O)CC","[R1]CCC(=O)NCCCCCCC[R2]","171.284","171.162314292","2.89","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-5-6-7-8-9-11-10(12)4-2/h3-9H2,1-2H3,(H,11,12)","PLVPAQFBGGGMAW-UHFFFAOYSA-N" +"1201","CCCCCCCCC(=O)NCC","[R1]CCNC(=O)CCCCCCCC[R2]","185.311","185.177964356","3.44","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-6-7-8-9-10-11(13)12-4-2/h3-10H2,1-2H3,(H,12,13)","ACGGEROLCNXKHZ-UHFFFAOYSA-N" +"1202","CCCNCCCC(=O)NCCOC","[R1]CCCNCCCC(=O)NCCOC[R2]","202.298","202.168127944","0.15","14","0","3","2","9","50.36","C10H22N2O2","InChI=1S/C10H22N2O2/c1-3-6-11-7-4-5-10(13)12-8-9-14-2/h11H,3-9H2,1-2H3,(H,12,13)","NVMRZLLCIUNIPR-UHFFFAOYSA-N" +"1203","CCCNCCCC(=O)NCCOCC","[R1]CCCNCCCC(=O)NCCOCC[R2]","216.325","216.183778008","0.51","15","0","3","2","10","50.36","C11H24N2O2","InChI=1S/C11H24N2O2/c1-3-7-12-8-5-6-11(14)13-9-10-15-4-2/h12H,3-10H2,1-2H3,(H,13,14)","IHPZBZWJUHCJOV-UHFFFAOYSA-N" +"1204","CCCNCCCC(=O)NCCOCCOC","[R1]CCCNCCCC(=O)NCCOCCOC[R2]","246.351","246.194342692","0","17","0","4","2","12","59.59","C12H26N2O3","InChI=1S/C12H26N2O3/c1-3-6-13-7-4-5-12(15)14-8-9-17-11-10-16-2/h13H,3-11H2,1-2H3,(H,14,15)","VIDMQDDXEFLOQS-UHFFFAOYSA-N" +"1205","CCCNCCCC(=O)NCCOCCOCC","[R1]CCCNCCCC(=O)NCCOCCOCC[R2]","260.378","260.209992756","0.37","18","0","4","2","13","59.59","C13H28N2O3","InChI=1S/C13H28N2O3/c1-3-7-14-8-5-6-13(16)15-9-10-18-12-11-17-4-2/h14H,3-12H2,1-2H3,(H,15,16)","PPMMFYGYUIMZJC-UHFFFAOYSA-N" +"1206","CCCNCCCC(=O)NCCOCCOCCOC","[R1]CCCNCCCC(=O)NCCOCCOCCOC[R2]","290.404","290.22055744","-0.15","20","0","5","2","15","68.82","C14H30N2O4","InChI=1S/C14H30N2O4/c1-3-6-15-7-4-5-14(17)16-8-9-19-12-13-20-11-10-18-2/h15H,3-13H2,1-2H3,(H,16,17)","KMJHNQORWQWTMI-UHFFFAOYSA-N" +"1207","CCCNCCCC(=O)NCCOCCOCCOCC","[R1]CCCNCCCC(=O)NCCOCCOCCOCC[R2]","304.431","304.236207504","0.22","21","0","5","2","16","68.82","C15H32N2O4","InChI=1S/C15H32N2O4/c1-3-7-16-8-5-6-15(18)17-9-10-20-13-14-21-12-11-19-4-2/h16H,3-14H2,1-2H3,(H,17,18)","ZIGCUVBHMCRHAE-UHFFFAOYSA-N" +"1208","CCCNCCCC(=O)NCCOCCOCCOCCOCC","[R1]CCCNCCCC(=O)NCCOCCOCCOCCOCC[R2]","348.484","348.262422252","0.07","24","0","6","2","19","78.05","C17H36N2O5","InChI=1S/C17H36N2O5/c1-3-7-18-8-5-6-17(20)19-9-10-22-13-14-24-16-15-23-12-11-21-4-2/h18H,3-16H2,1-2H3,(H,19,20)","JFFZOFCKQBGOJB-UHFFFAOYSA-N" +"1209","CCCNCCCC(=O)NCCOCCOCCOCCOCCOCC","[R1]CCCNCCCC(=O)NCCOCCOCCOCCOCCOCC[R2]","392.537","392.288637","-0.08","27","0","7","2","22","87.28","C19H40N2O6","InChI=1S/C19H40N2O6/c1-3-7-20-8-5-6-19(22)21-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-4-2/h20H,3-18H2,1-2H3,(H,21,22)","QPMRNWMVVOUOEX-UHFFFAOYSA-N" +"1210","CCCNCCCC(=O)NC","[R1]CCCNCCCC(=O)NC[R2]","158.245","158.141913196","0.3","11","0","2","2","6","41.13","C8H18N2O","InChI=1S/C8H18N2O/c1-3-6-10-7-4-5-8(11)9-2/h10H,3-7H2,1-2H3,(H,9,11)","ZTKOFEWUOBBTOM-UHFFFAOYSA-N" +"1211","CCCNCCCC(=O)NCC","[R1]CCCNCCCC(=O)NCC[R2]","172.272","172.15756326","0.66","12","0","2","2","7","41.13","C9H20N2O","InChI=1S/C9H20N2O/c1-3-7-10-8-5-6-9(12)11-4-2/h10H,3-8H2,1-2H3,(H,11,12)","BINWSZPSNANURZ-UHFFFAOYSA-N" +"1212","CCCNCCCC(=O)NCCC","[R1]CCCNCCCC(=O)NCCC[R2]","186.299","186.173213324","1.19","13","0","2","2","8","41.13","C10H22N2O","InChI=1S/C10H22N2O/c1-3-7-11-9-5-6-10(13)12-8-4-2/h11H,3-9H2,1-2H3,(H,12,13)","HWDQYODYMQHXRF-UHFFFAOYSA-N" +"1213","CCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCC[R2]","200.326","200.188863388","1.55","14","0","2","2","9","41.13","C11H24N2O","InChI=1S/C11H24N2O/c1-3-5-10-13-11(14)7-6-9-12-8-4-2/h12H,3-10H2,1-2H3,(H,13,14)","XMZWMBUVBSIRKY-UHFFFAOYSA-N" +"1214","CCCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCCC[R2]","214.353","214.204513452","2.09","15","0","2","2","10","41.13","C12H26N2O","InChI=1S/C12H26N2O/c1-3-5-6-11-14-12(15)8-7-10-13-9-4-2/h13H,3-11H2,1-2H3,(H,14,15)","MZHMBXZVJKPMAM-UHFFFAOYSA-N" +"1215","CCCCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCCCC[R2]","228.38","228.220163516","2.63","16","0","2","2","11","41.13","C13H28N2O","InChI=1S/C13H28N2O/c1-3-5-6-7-12-15-13(16)9-8-11-14-10-4-2/h14H,3-12H2,1-2H3,(H,15,16)","LZWRACKMLQDWNZ-UHFFFAOYSA-N" +"1216","CCCCCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCCCCC[R2]","242.407","242.23581358","3.17","17","0","2","2","12","41.13","C14H30N2O","InChI=1S/C14H30N2O/c1-3-5-6-7-8-13-16-14(17)10-9-12-15-11-4-2/h15H,3-13H2,1-2H3,(H,16,17)","NQHAECAABJBHMP-UHFFFAOYSA-N" +"1217","CCCCCCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCCCCCC[R2]","256.434","256.251463644","3.71","18","0","2","2","13","41.13","C15H32N2O","InChI=1S/C15H32N2O/c1-3-5-6-7-8-9-14-17-15(18)11-10-13-16-12-4-2/h16H,3-14H2,1-2H3,(H,17,18)","PRHPKLIYZNQHES-UHFFFAOYSA-N" +"1218","CCCCCCCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCCCCCCC[R2]","270.461","270.267113708","4.25","19","0","2","2","14","41.13","C16H34N2O","InChI=1S/C16H34N2O/c1-3-5-6-7-8-9-10-15-18-16(19)12-11-14-17-13-4-2/h17H,3-15H2,1-2H3,(H,18,19)","LQDMEBWCXZDMAG-UHFFFAOYSA-N" +"1219","CCCCCCCCCCNC(=O)CCCNCCC","[R1]CCCNCCCC(=O)NCCCCCCCCCC[R2]","284.488","284.282763772","4.8","20","0","2","2","15","41.13","C17H36N2O","InChI=1S/C17H36N2O/c1-3-5-6-7-8-9-10-11-16-19-17(20)13-12-15-18-14-4-2/h18H,3-16H2,1-2H3,(H,19,20)","MUEXMFLVXUWSJT-UHFFFAOYSA-N" +"1220","CCCC(=O)N(C)CCN(C)C","[R1]CN(C)CCN(C)C(=O)CCC[R2]","172.272","172.15756326","0.59","12","0","2","0","5","23.55","C9H20N2O","InChI=1S/C9H20N2O/c1-5-6-9(12)11(4)8-7-10(2)3/h5-8H2,1-4H3","LRUDVHZDBOAWPM-UHFFFAOYSA-N" +"1221","CCCCCC(=O)N(C)CCN(C)C","[R1]CN(C)CCN(C)C(=O)CCCCC[R2]","200.326","200.188863388","1.67","14","0","2","0","7","23.55","C11H24N2O","InChI=1S/C11H24N2O/c1-5-6-7-8-11(14)13(4)10-9-12(2)3/h5-10H2,1-4H3","XSPLSPBYIYDAOQ-UHFFFAOYSA-N" +"1222","CCCCCCC(=O)N(C)CCN(C)C","[R1]CN(C)CCN(C)C(=O)CCCCCC[R2]","214.353","214.204513452","2.21","15","0","2","0","8","23.55","C12H26N2O","InChI=1S/C12H26N2O/c1-5-6-7-8-9-12(15)14(4)11-10-13(2)3/h5-11H2,1-4H3","CZSLZIFKWLGMRX-UHFFFAOYSA-N" +"1223","CCCCCCCN(C)C","[R1]CN(C)CCCCCCC[R2]","143.274","143.167399672","3.14","10","0","1","0","6","3.24","C9H21N","InChI=1S/C9H21N/c1-4-5-6-7-8-9-10(2)3/h4-9H2,1-3H3","LSICDRUYCNGRIF-UHFFFAOYSA-N" +"1224","CCCCCCCCCN(C)C","[R1]CN(C)CCCCCCCCC[R2]","171.328","171.1986998","4.22","12","0","1","0","8","3.24","C11H25N","InChI=1S/C11H25N/c1-4-5-6-7-8-9-10-11-12(2)3/h4-11H2,1-3H3","AMAADDMFZSZCNT-UHFFFAOYSA-N" +"1225","CCCCCCC(=O)NCCOCCOC","[R1]CCCCCCC(=O)NCCOCCOC[R2]","231.336","231.18344366","1.7","16","0","3","1","11","47.56","C12H25NO3","InChI=1S/C12H25NO3/c1-3-4-5-6-7-12(14)13-8-9-16-11-10-15-2/h3-11H2,1-2H3,(H,13,14)","IAURRDNPQXEIOD-UHFFFAOYSA-N" +"1226","CCCCCCNC(=O)CCCCCC","[R1]CCCCCCC(=O)NCCCCCC[R2]","213.365","213.209264484","4.33","15","0","1","1","10","29.1","C13H27NO","InChI=1S/C13H27NO/c1-3-5-7-9-11-13(15)14-12-10-8-6-4-2/h3-12H2,1-2H3,(H,14,15)","CYWUZSYXTCCCRG-UHFFFAOYSA-N" +"1227","CCCCCC(=O)NC(C)C","[R1]C(C)(C)NC(=O)CCCCC[R2]","157.257","157.146664228","2.25","11","0","1","1","5","29.1","C9H19NO","InChI=1S/C9H19NO/c1-4-5-6-7-9(11)10-8(2)3/h8H,4-7H2,1-3H3,(H,10,11)","YVMILMYSJMSHNO-UHFFFAOYSA-N" +"1228","CCCCCCC(=O)NC(C)C","[R1]C(C)(C)NC(=O)CCCCCC[R2]","171.284","171.162314292","2.79","12","0","1","1","6","29.1","C10H21NO","InChI=1S/C10H21NO/c1-4-5-6-7-8-10(12)11-9(2)3/h9H,4-8H2,1-3H3,(H,11,12)","XLWHRRMFWXPDIB-UHFFFAOYSA-N" +"1229","CCCNC(=O)CCC","[R1]CCCC(=O)NCCC[R2]","129.203","129.1153641","1.26","9","0","1","1","4","29.1","C7H15NO","InChI=1S/C7H15NO/c1-3-5-7(9)8-6-4-2/h3-6H2,1-2H3,(H,8,9)","TUDFZSGUEDLTJC-UHFFFAOYSA-N" +"1230","CCCCC(=O)NCCC","[R1]CCCCC(=O)NCCC[R2]","143.23","143.131014164","0.46","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-5-6-8(10)9-7-4-2/h3-7H2,1-2H3,(H,9,10)","AKCVWFRALJPANX-UHFFFAOYSA-N" +"1231","CC1CCN(C)CC1","[R1]CC1CCN(CC1)C[R2]","113.204","113.12044948","1.55","8","1","1","0","0","3.24","C7H15N","InChI=1S/C7H15N/c1-7-3-5-8(2)6-4-7/h7H,3-6H2,1-2H3","TVSMLBGFGKLKOO-UHFFFAOYSA-N" +"1232","CCN1CCC(C)CC1","[R1]CC1CCN(CC1)CC[R2]","127.231","127.136099544","1.91","9","1","1","0","1","3.24","C8H17N","InChI=1S/C8H17N/c1-3-9-6-4-8(2)5-7-9/h8H,3-7H2,1-2H3","JUHZIHYGDUXTFJ-UHFFFAOYSA-N" +"1233","CCCN1CCC(C)CC1","[R1]CC1CCN(CC1)CCC[R2]","141.258","141.151749608","2.44","10","1","1","0","2","3.24","C9H19N","InChI=1S/C9H19N/c1-3-6-10-7-4-9(2)5-8-10/h9H,3-8H2,1-2H3","FOAQPTXFAULJNM-UHFFFAOYSA-N" +"1234","CCCCCC(=O)NCCCC","[R1]CCCCCC(=O)NCCCC[R2]","171.284","171.162314292","2.7","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-5-7-8-10(12)11-9-6-4-2/h3-9H2,1-2H3,(H,11,12)","ZEBBGLVPWGCPJN-UHFFFAOYSA-N" +"1235","CCCCCCC(=O)NCCCC","[R1]CCCCCCC(=O)NCCCC[R2]","185.311","185.177964356","3.24","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-7-8-9-11(13)12-10-6-4-2/h3-10H2,1-2H3,(H,12,13)","VAEYTFHTEQMQQB-UHFFFAOYSA-N" +"1236","CCCCNC(=O)C1=CC=C(C)C=C1","[R1]CC1=CC=C(C=C1)C(=O)NCCCC[R2]","191.274","191.131014164","2.81","14","1","1","1","4","29.1","C12H17NO","InChI=1S/C12H17NO/c1-3-4-9-13-12(14)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,13,14)","VYVZZAYSPZXQDQ-UHFFFAOYSA-N" +"1237","O=CNCCCCNC(=O)CO","[R1]C(=O)NCCCCNC(=O)CO[R2]","174.2","174.100442308","-0.48","12","0","3","3","7","78.43","C7H14N2O3","InChI=1S/C7H14N2O3/c10-5-7(12)9-4-2-1-3-8-6-11/h6,10H,1-5H2,(H,8,11)(H,9,12)","HCNUGXGFDQDGDA-UHFFFAOYSA-N" +"1238","CCCC1=CN(CCOCCOCCOCC)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCCOCC[R2]","271.361","271.18959166","0.74","19","1","6","0","12","58.4","C13H25N3O3","InChI=1S/C13H25N3O3/c1-3-5-13-12-16(15-14-13)6-7-18-10-11-19-9-8-17-4-2/h12H,3-11H2,1-2H3","GDMBRKOWTVMYND-UHFFFAOYSA-N" +"1239","CCCC1=CN(CCOC)N=N1","[R1]CCCC1=CN(N=N1)CCOC[R2]","169.228","169.1215121","0.66","12","1","4","0","5","39.94","C8H15N3O","InChI=1S/C8H15N3O/c1-3-4-8-7-11(10-9-8)5-6-12-2/h7H,3-6H2,1-2H3","QITGTUVLUKNCHF-UHFFFAOYSA-N" +"1240","COCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOC[R2]","141.174","141.090211972","-0.12","10","1","4","0","3","39.94","C6H11N3O","InChI=1S/C6H11N3O/c1-6-5-9(8-7-6)3-4-10-2/h5H,3-4H2,1-2H3","JAVZAUHDVQXCFV-UHFFFAOYSA-N" +"1241","O=CCCCCCCC=O","[R1]C(=O)CCCCCCC(=O)[R2]","142.198","142.099379688","0.89","10","0","2","0","7","34.14","C8H14O2","InChI=1S/C8H14O2/c9-7-5-3-1-2-4-6-8-10/h7-8H,1-6H2","OADYBSJSJUFUBR-UHFFFAOYSA-N" +"1242","O=CCS","[R1]C(=O)CS[R2]","76.12","75.998285748","0.05","4","0","2","1","1","17.07","C2H4OS","InChI=1S/C2H4OS/c3-1-2-4/h1,4H,2H2","FLJWVVUJGVNXMZ-UHFFFAOYSA-N" +"1243","O=CC[SH](=O)=O","[R1]C(=O)CS(=O)(=O)[R2]","108.118","107.988114988","-0.39","6","0","3","1","2","51.21","C2H4O3S","InChI=1S/C2H4O3S/c3-1-2-6(4)5/h1,6H,2H2","SFBORBZJSNGCMB-UHFFFAOYSA-N" +"1244","CCS","[R1]CCS[R2]","62.137","62.019021192","0.88","3","0","1","1","0","0","C2H6S","InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3","DNJIEGIFACGWOD-UHFFFAOYSA-N" +"1245","C#CC","[R1]C#CC[R2]","40.065","40.031300128","0.91","3","0","0","0","0","0","C3H4","InChI=1S/C3H4/c1-3-2/h1H,2H3","MWWATHDPGQKSAR-UHFFFAOYSA-N" +"1246","C#CCC","[R1]C#CCC[R2]","54.092","54.046950192","1.34","4","0","0","0","0","0","C4H6","InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3","KDKYADYSIPSCCQ-UHFFFAOYSA-N" +"1247","C#CCCC","[R1]C#CCCC[R2]","68.119","68.062600256","1.88","5","0","0","0","1","0","C5H8","InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3","IBXNCJKFFQIKKY-UHFFFAOYSA-N" +"1248","C#CCCCC","[R1]C#CCCCC[R2]","82.146","82.07825032","2.42","6","0","0","0","2","0","C6H10","InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3","CGHIBGNXEGJPQZ-UHFFFAOYSA-N" +"1249","C#CCOCC","[R1]C#CCOCC[R2]","84.118","84.057514876","0.56","6","0","1","0","2","9.23","C5H8O","InChI=1S/C5H8O/c1-3-5-6-4-2/h1H,4-5H2,2H3","ADJMUEKUQLFLQP-UHFFFAOYSA-N" +"1250","C#CCOCCOCC","[R1]C#CCOCCOCC[R2]","128.171","128.083729624","0.41","9","0","2","0","5","18.46","C7H12O2","InChI=1S/C7H12O2/c1-3-5-9-7-6-8-4-2/h1H,4-7H2,2H3","SWAJTUQESHEIHG-UHFFFAOYSA-N" +"1251","C#CCOCCOCCOCCOCC","[R1]C#CCOCCOCCOCCOCC[R2]","216.277","216.13615912","0.12","15","0","4","0","11","36.92","C11H20O4","InChI=1S/C11H20O4/c1-3-5-13-8-9-15-11-10-14-7-6-12-4-2/h1H,4-11H2,2H3","VWADZMVKLRTURE-UHFFFAOYSA-N" +"1252","C#CCOCCOCCOCCOCCOCC","[R1]C#CCOCCOCCOCCOCCOCC[R2]","260.33","260.162373868","-0.03","18","0","5","0","14","46.15","C13H24O5","InChI=1S/C13H24O5/c1-3-5-15-8-9-17-12-13-18-11-10-16-7-6-14-4-2/h1H,4-13H2,2H3","AFYMQOXPPYRFRW-UHFFFAOYSA-N" +"1253","C#CCOCCOCCOCCOCCOCCOCC","[R1]C#CCOCCOCCOCCOCCOCCOCC[R2]","304.383","304.188588616","-0.18","21","0","6","0","17","55.38","C15H28O6","InChI=1S/C15H28O6/c1-3-5-17-8-9-19-12-13-21-15-14-20-11-10-18-7-6-16-4-2/h1H,4-15H2,2H3","WKPPNQDNPVASBT-UHFFFAOYSA-N" +"1254","C#CCN","[R1]C#CCN[R2]","55.08","55.04219916","-0.6","4","0","1","1","0","26.02","C3H5N","InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2","JKANAVGODYYCQF-UHFFFAOYSA-N" +"1255","C#CCCN","[R1]C#CCCN[R2]","69.107","69.057849224","-0.14","5","0","1","1","1","26.02","C4H7N","InChI=1S/C4H7N/c1-2-3-4-5/h1H,3-5H2","XSBPYGDBXQXSCU-UHFFFAOYSA-N" +"1256","C#CCCCN","[R1]C#CCCCN[R2]","83.134","83.073499288","0.22","6","0","1","1","2","26.02","C5H9N","InChI=1S/C5H9N/c1-2-3-4-5-6/h1H,3-6H2","LMDDPGHBJXJGAC-UHFFFAOYSA-N" +"1257","C#CCCCCN","[R1]C#CCCCCN[R2]","97.161","97.089149352","0.58","7","0","1","1","3","26.02","C6H11N","InChI=1S/C6H11N/c1-2-3-4-5-6-7/h1H,3-7H2","ONUHRYKLJYSRMY-UHFFFAOYSA-N" +"1258","C#CCOCCN","[R1]C#CCOCCN[R2]","99.133","99.068413908","-0.75","7","0","2","1","3","35.25","C5H9NO","InChI=1S/C5H9NO/c1-2-4-7-5-3-6/h1H,3-6H2","MZFRRBQTCNHISM-UHFFFAOYSA-N" +"1259","C#CCOCCOCCN","[R1]C#CCOCCOCCN[R2]","143.186","143.094628656","-0.9","10","0","3","1","6","44.48","C7H13NO2","InChI=1S/C7H13NO2/c1-2-4-9-6-7-10-5-3-8/h1H,3-8H2","GVHLQHHQXWSDDM-UHFFFAOYSA-N" +"1260","C#CCOCCOCCOCCN","[R1]C#CCOCCOCCOCCN[R2]","187.239","187.120843404","-1.04","13","0","4","1","9","53.71","C9H17NO3","InChI=1S/C9H17NO3/c1-2-4-11-6-8-13-9-7-12-5-3-10/h1H,3-10H2","MREICTHRFCQNJR-UHFFFAOYSA-N" +"1261","C#CCOCCOCCOCCOCCN","[R1]C#CCOCCOCCOCCOCCN[R2]","231.292","231.147058152","-1.19","16","0","5","1","12","62.94","C11H21NO4","InChI=1S/C11H21NO4/c1-2-4-13-6-8-15-10-11-16-9-7-14-5-3-12/h1H,3-12H2","QDLPAHLHHBCWOW-UHFFFAOYSA-N" +"1262","C#CCOCCOCCOCCOCCOCCN","[R1]C#CCOCCOCCOCCOCCOCCN[R2]","275.345","275.1732729","-1.34","19","0","6","1","15","72.17","C13H25NO5","InChI=1S/C13H25NO5/c1-2-4-15-6-8-17-10-12-19-13-11-18-9-7-16-5-3-14/h1H,3-14H2","BLBTXXAWMPTQOK-UHFFFAOYSA-N" +"1263","C#CCOCCOCCOCCOCCOCCOCCN","[R1]C#CCOCCOCCOCCOCCOCCOCCN[R2]","319.398","319.199487648","-1.49","22","0","7","1","18","81.4","C15H29NO6","InChI=1S/C15H29NO6/c1-2-4-17-6-8-19-10-12-21-14-15-22-13-11-20-9-7-18-5-3-16/h1H,3-16H2","USTJDUXGVRIRRT-UHFFFAOYSA-N" +"1264","NCCCCCCCCCCNC(=O)CO","[R1]NCCCCCCCCCCNC(=O)CO[R2]","230.352","230.199428072","1.54","16","0","3","3","11","75.35","C12H26N2O2","InChI=1S/C12H26N2O2/c13-9-7-5-3-1-2-4-6-8-10-14-12(16)11-15/h15H,1-11,13H2,(H,14,16)","XVIPENZFRNRTRD-UHFFFAOYSA-N" +"1265","NCCCCCCCCCCCCNC(=O)CO","[R1]NCCCCCCCCCCCCNC(=O)CO[R2]","258.406","258.2307282","2.62","18","0","3","3","13","75.35","C14H30N2O2","InChI=1S/C14H30N2O2/c15-11-9-7-5-3-1-2-4-6-8-10-12-16-14(18)13-17/h17H,1-13,15H2,(H,16,18)","QTIVTINPAHKXHR-UHFFFAOYSA-N" +"1266","CCCC1=CN(CCOCCOCCOCCNC(C)=O)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCCOCCNC(=O)C[R2]","328.413","328.211055376","-0.32","23","1","7","1","14","87.5","C15H28N4O4","InChI=1S/C15H28N4O4/c1-3-4-15-13-19(18-17-15)6-8-22-10-12-23-11-9-21-7-5-16-14(2)20/h13H,3-12H2,1-2H3,(H,16,20)","BXYCYKPSNAXYPG-UHFFFAOYSA-N" +"1267","CCCN1C=C(COCCOCCOCCO)N=N1","[R1]CCCN1C=C(N=N1)COCCOCCOCCO[R2]","273.333","273.168856216","-0.78","19","1","7","1","12","78.63","C12H23N3O4","InChI=1S/C12H23N3O4/c1-2-3-15-10-12(13-14-15)11-19-9-8-18-7-6-17-5-4-16/h10,16H,2-9,11H2,1H3","TZUCBZZELVQWOK-UHFFFAOYSA-N" +"1268","CCCCC1=CN(CCC)N=N1","[R1]CCCN1C=C(N=N1)CCCC[R2]","167.256","167.142247544","2.25","12","1","3","0","5","30.71","C9H17N3","InChI=1S/C9H17N3/c1-3-5-6-9-8-12(7-4-2)11-10-9/h8H,3-7H2,1-2H3","GRMWFCAXQRAJOD-UHFFFAOYSA-N" +"1269","CCCN1C=C(COCCOCCOCCOC)N=N1","[R1]CCCN1C=C(N=N1)COCCOCCOCCOC[R2]","287.36","287.18450628","-0.24","20","1","7","0","13","67.63","C13H25N3O4","InChI=1S/C13H25N3O4/c1-3-4-16-11-13(14-15-16)12-20-10-9-19-8-7-18-6-5-17-2/h11H,3-10,12H2,1-2H3","TXELMOSRMPAJFM-UHFFFAOYSA-N" +"1270","CCOCCOCCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCOCCOCC[R2]","375.466","375.236935776","-0.5","26","1","9","0","19","86.09","C17H33N3O6","InChI=1S/C17H33N3O6/c1-3-21-6-7-23-10-11-25-14-15-26-13-12-24-9-8-22-5-4-20-16-17(2)18-19-20/h16H,3-15H2,1-2H3","QJILJJQOXSFQBW-UHFFFAOYSA-N" +"1271","CCOCCOCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCC[R2]","213.281","213.147726848","0.53","15","1","5","0","8","49.17","C10H19N3O2","InChI=1S/C10H19N3O2/c1-3-10-9-13(12-11-10)5-6-15-8-7-14-4-2/h9H,3-8H2,1-2H3","OVAQGKHYPKEWPK-UHFFFAOYSA-N" +"1272","CCOCCOCCOCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCC[R2]","257.334","257.173941596","0.38","18","1","6","0","11","58.4","C12H23N3O3","InChI=1S/C12H23N3O3/c1-3-12-11-15(14-13-12)5-6-17-9-10-18-8-7-16-4-2/h11H,3-10H2,1-2H3","BPFKRMCOLIARGN-UHFFFAOYSA-N" +"1273","CCOCCOCCOCCOCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","301.387","301.200156344","0.23","21","1","7","0","14","67.63","C14H27N3O4","InChI=1S/C14H27N3O4/c1-3-14-13-17(16-15-14)5-6-19-9-10-21-12-11-20-8-7-18-4-2/h13H,3-12H2,1-2H3","ZGASASJRUCQJSH-UHFFFAOYSA-N" +"1274","CCOCCOCCOCCOCCOCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","345.44","345.226371092","0.08","24","1","8","0","17","76.86","C16H31N3O5","InChI=1S/C16H31N3O5/c1-3-16-15-19(18-17-16)5-6-21-9-10-23-13-14-24-12-11-22-8-7-20-4-2/h15H,3-14H2,1-2H3","YUKHLRIEWPFZOY-UHFFFAOYSA-N" +"1275","CCOCCOCCOCCOCCOCCOCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOCCOCCOCC[R2]","389.493","389.25258584","-0.06","27","1","9","0","20","86.09","C18H35N3O6","InChI=1S/C18H35N3O6/c1-3-18-17-21(20-19-18)5-6-23-9-10-25-13-14-27-16-15-26-12-11-24-8-7-22-4-2/h17H,3-16H2,1-2H3","KEBBXCRMEPWBFL-UHFFFAOYSA-N" +"1276","CCCCC1=CN(CCOCCOCCOCCOCCOCCOCC)N=N1","[R1]CCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCCOCC[R2]","417.547","417.283885968","0.84","29","1","9","0","22","86.09","C20H39N3O6","InChI=1S/C20H39N3O6/c1-3-5-6-20-19-23(22-21-20)7-8-25-11-12-27-15-16-29-18-17-28-14-13-26-10-9-24-4-2/h19H,3-18H2,1-2H3","YADMPZHFDWNXOU-UHFFFAOYSA-N" +"1277","CCCC1=CN(CCOCCOCCOCCOCCOCC)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","359.467","359.242021156","0.44","25","1","8","0","18","76.86","C17H33N3O5","InChI=1S/C17H33N3O5/c1-3-5-17-16-20(19-18-17)6-7-22-10-11-24-14-15-25-13-12-23-9-8-21-4-2/h16H,3-15H2,1-2H3","CYQWZSHVISJAHB-UHFFFAOYSA-N" +"1278","CCCC1=CN(CCOCCOCCOCCOCCOCCOCC)N=N1","[R1]CCCC1=CN(N=N1)CCOCCOCCOCCOCCOCCOCC[R2]","403.52","403.268235904","0.29","28","1","9","0","21","86.09","C19H37N3O6","InChI=1S/C19H37N3O6/c1-3-5-19-18-22(21-20-19)6-7-24-10-11-26-14-15-28-17-16-27-13-12-25-9-8-23-4-2/h18H,3-17H2,1-2H3","VMEPORZNNOOFEQ-UHFFFAOYSA-N" +"1279","CCCC(=O)NCC","[R1]CCNC(=O)CCC[R2]","115.176","115.099714036","0.73","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-5-6(8)7-4-2/h3-5H2,1-2H3,(H,7,8)","DHCJWWQFOMHARO-UHFFFAOYSA-N" +"1280","CCCCCC(=O)NCC","[R1]CCNC(=O)CCCCC[R2]","143.23","143.131014164","1.82","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-5-6-7-8(10)9-4-2/h3-7H2,1-2H3,(H,9,10)","BZWNNMQUYVVGJM-UHFFFAOYSA-N" +"1281","CCCCCCC(=O)NCC","[R1]CCNC(=O)CCCCCC[R2]","157.257","157.146664228","2.36","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-6-7-8-9(11)10-4-2/h3-8H2,1-2H3,(H,10,11)","KATPGOFDKJMROY-UHFFFAOYSA-N" +"1282","CCCCCCCC(=O)NCC","[R1]CCNC(=O)CCCCCCC[R2]","171.284","171.162314292","2.9","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-5-6-7-8-9-10(12)11-4-2/h3-9H2,1-2H3,(H,11,12)","NUZLFHKAOQSBJG-UHFFFAOYSA-N" +"1283","CCCC(=O)NCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CNC(=O)CCC[R2]","177.247","177.1153641","1.86","13","1","1","1","4","29.1","C11H15NO","InChI=1S/C11H15NO/c1-2-6-11(13)12-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,12,13)","OHWQEBAVEDXXDM-UHFFFAOYSA-N" +"1284","CCCCC(=O)NCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CNC(=O)CCCC[R2]","191.274","191.131014164","2.4","14","1","1","1","5","29.1","C12H17NO","InChI=1S/C12H17NO/c1-2-3-9-12(14)13-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14)","PEFMXZJRCDFXFU-UHFFFAOYSA-N" +"1285","CCCCCC(=O)NCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CNC(=O)CCCCC[R2]","205.301","205.146664228","2.95","15","1","1","1","6","29.1","C13H19NO","InChI=1S/C13H19NO/c1-2-3-5-10-13(15)14-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,(H,14,15)","ODWJLEVLUVELOR-UHFFFAOYSA-N" +"1286","CCCCCCC(=O)NCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CNC(=O)CCCCCC[R2]","219.328","219.162314292","3.49","16","1","1","1","7","29.1","C14H21NO","InChI=1S/C14H21NO/c1-2-3-4-8-11-14(16)15-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3,(H,15,16)","SBVDDVZXEJHGHG-UHFFFAOYSA-N" +"1287","CCCCCCCC(=O)NCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CNC(=O)CCCCCCC[R2]","233.355","233.177964356","4.03","17","1","1","1","8","29.1","C15H23NO","InChI=1S/C15H23NO/c1-2-3-4-5-9-12-15(17)16-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3,(H,16,17)","OCSIXVSXYFNTQS-UHFFFAOYSA-N" +"1288","C#CCN","[R1]NCC#C[R2]","55.08","55.04219916","-0.6","4","0","1","1","0","26.02","C3H5N","InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2","JKANAVGODYYCQF-UHFFFAOYSA-N" +"1289","C#CCCN","[R1]NCCC#C[R2]","69.107","69.057849224","-0.14","5","0","1","1","1","26.02","C4H7N","InChI=1S/C4H7N/c1-2-3-4-5/h1H,3-5H2","XSBPYGDBXQXSCU-UHFFFAOYSA-N" +"1290","C#CCCCN","[R1]NCCCC#C[R2]","83.134","83.073499288","0.22","6","0","1","1","2","26.02","C5H9N","InChI=1S/C5H9N/c1-2-3-4-5-6/h1H,3-6H2","LMDDPGHBJXJGAC-UHFFFAOYSA-N" +"1291","C#CC1=CC=CC=C1","[R1]C1=CC(=CC=C1)C#C[R2]","102.136","102.046950192","2.17","8","1","0","0","0","0","C8H6","InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H","UEXCJVNBTNXOEH-UHFFFAOYSA-N" +"1292","C#CC1=CC=CC=C1","[R1]C1=CC=C(C=C1)C#C[R2]","102.136","102.046950192","2.17","8","1","0","0","0","0","C8H6","InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H","UEXCJVNBTNXOEH-UHFFFAOYSA-N" +"1293","C#CCCC(=O)NC1=CC=CC=C1","[R1]C1=CC(=CC=C1)NC(=O)CCC#C[R2]","173.215","173.084063972","1.61","13","1","1","1","3","29.1","C11H11NO","InChI=1S/C11H11NO/c1-2-3-9-11(13)12-10-7-5-4-6-8-10/h1,4-8H,3,9H2,(H,12,13)","USXJYUSGNNBGSC-UHFFFAOYSA-N" +"1294","C#CCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC(=CC=C1)NC(=O)CCCC#C[R2]","187.242","187.099714036","1.97","14","1","1","1","4","29.1","C12H13NO","InChI=1S/C12H13NO/c1-2-3-5-10-12(14)13-11-8-6-4-7-9-11/h1,4,6-9H,3,5,10H2,(H,13,14)","JNOYSVJWTMTJEN-UHFFFAOYSA-N" +"1295","C#CCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC(=CC=C1)NC(=O)CCCCC#C[R2]","201.269","201.1153641","2.51","15","1","1","1","5","29.1","C13H15NO","InChI=1S/C13H15NO/c1-2-3-4-8-11-13(15)14-12-9-6-5-7-10-12/h1,5-7,9-10H,3-4,8,11H2,(H,14,15)","ZCZQALFHBKOGEJ-UHFFFAOYSA-N" +"1296","C#CCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCC#C[R2]","173.215","173.084063972","1.61","13","1","1","1","3","29.1","C11H11NO","InChI=1S/C11H11NO/c1-2-3-9-11(13)12-10-7-5-4-6-8-10/h1,4-8H,3,9H2,(H,12,13)","USXJYUSGNNBGSC-UHFFFAOYSA-N" +"1297","C#CCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCC#C[R2]","187.242","187.099714036","1.97","14","1","1","1","4","29.1","C12H13NO","InChI=1S/C12H13NO/c1-2-3-5-10-12(14)13-11-8-6-4-7-9-11/h1,4,6-9H,3,5,10H2,(H,13,14)","JNOYSVJWTMTJEN-UHFFFAOYSA-N" +"1298","C#CCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC#C[R2]","201.269","201.1153641","2.51","15","1","1","1","5","29.1","C13H15NO","InChI=1S/C13H15NO/c1-2-3-4-8-11-13(15)14-12-9-6-5-7-10-12/h1,5-7,9-10H,3-4,8,11H2,(H,14,15)","ZCZQALFHBKOGEJ-UHFFFAOYSA-N" +"1299","C#CCOC1=CC=CC=C1","[R1]C1=CC(=CC=C1)OCC#C[R2]","132.162","132.057514876","2.01","10","1","1","0","2","9.23","C9H8O","InChI=1S/C9H8O/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2","AIQRJSXKXVZCJO-UHFFFAOYSA-N" +"1300","C#CCCOC1=CC=CC=C1","[R1]C1=CC(=CC=C1)OCCC#C[R2]","146.189","146.07316494","2.47","11","1","1","0","3","9.23","C10H10O","InChI=1S/C10H10O/c1-2-3-9-11-10-7-5-4-6-8-10/h1,4-8H,3,9H2","LMJIECGJNREYCB-UHFFFAOYSA-N" +"1301","CCOCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCOCC[R2]","265.35","265.188922964","-1.09","18","0","6","1","15","72.17","C12H27NO5","InChI=1S/C12H27NO5/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h2-13H2,1H3","AWKGXTCDNRRIFL-UHFFFAOYSA-N" +"1302","CCOCCOCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCOCCOCC[R2]","309.403","309.215137712","-1.23","21","0","7","1","18","81.4","C14H31NO6","InChI=1S/C14H31NO6/c1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15/h2-15H2,1H3","INASOHJXFTUJLS-UHFFFAOYSA-N" +"1303","CCOCCOCCOCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCOCCOCCOCC[R2]","353.456","353.24135246","-1.38","24","0","8","1","21","90.63","C16H35NO7","InChI=1S/C16H35NO7/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h2-17H2,1H3","PYNJAPIFNIBRSM-UHFFFAOYSA-N" +"1304","CCCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCC[R2]","192.262","192.126263132","1.77","14","1","2","2","4","55.12","C11H16N2O","InChI=1S/C11H16N2O/c1-2-3-8-13-11(14)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3,(H,13,14)","FLXMHAHQLCYFOI-UHFFFAOYSA-N" +"1305","NC1=CC=C(C(=O)NCCCCO)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCCO[R2]","208.261","208.121177752","0.55","15","1","3","3","5","75.35","C11H16N2O2","InChI=1S/C11H16N2O2/c12-10-5-3-9(4-6-10)11(15)13-7-1-2-8-14/h3-6,14H,1-2,7-8,12H2,(H,13,15)","UZUYJZLNUQWNOQ-UHFFFAOYSA-N" +"1306","NC1=CC=C(C(=O)NC2CCNCC2)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NC2CCN(CC2)[R2]","219.288","219.137162164","0.64","16","2","3","3","2","67.15","C12H17N3O","InChI=1S/C12H17N3O/c13-10-3-1-9(2-4-10)12(16)15-11-5-7-14-8-6-11/h1-4,11,14H,5-8,13H2,(H,15,16)","VUTJJQNTVJWJNN-UHFFFAOYSA-N" +"1307","NC1=CC=C(C(=O)NCCN2CCNCC2)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCN2CCN(CC2)[R2]","248.33","248.16371126","-0.1","18","2","4","3","4","70.39","C13H20N4O","InChI=1S/C13H20N4O/c14-12-3-1-11(2-4-12)13(18)16-7-10-17-8-5-15-6-9-17/h1-4,15H,5-10,14H2,(H,16,18)","XLGIMHUCNZMLHR-UHFFFAOYSA-N" +"1308","NCCCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCCN[R2]","207.277","207.137162164","0.29","15","1","3","3","5","81.14","C11H17N3O","InChI=1S/C11H17N3O/c12-7-1-2-8-14-11(15)9-3-5-10(13)6-4-9/h3-6H,1-2,7-8,12-13H2,(H,14,15)","BBSGTJMXSSLBBP-UHFFFAOYSA-N" +"1309","NC1=CC=C(C(=O)NCCCN2CCNCC2)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCN2CCN(CC2)[R2]","262.357","262.179361324","0.26","19","2","4","3","5","70.39","C14H22N4O","InChI=1S/C14H22N4O/c15-13-4-2-12(3-5-13)14(19)17-6-1-9-18-10-7-16-8-11-18/h2-5,16H,1,6-11,15H2,(H,17,19)","REMVDBZMHZXRHU-UHFFFAOYSA-N" +"1310","NC1=CC=C(C(=O)NCCCN2CC3CC2CN3)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCN2CC3CC2CN3[R2]","274.368","274.179361324","0.52","20","3","4","3","5","70.39","C15H22N4O","InChI=1S/C15H22N4O/c16-12-4-2-11(3-5-12)15(20)17-6-1-7-19-10-13-8-14(19)9-18-13/h2-5,13-14,18H,1,6-10,16H2,(H,17,20)","BIQXMFJCVFRRCB-UHFFFAOYSA-N" +"1311","NC1=CC=C(C(=O)NCCCN2CCC3(CCNCC3)CC2)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCN2CCC3(CCN(CC3)[R2])CC2","330.476","330.24196158","1.57","24","3","4","3","5","70.39","C19H30N4O","InChI=1S/C19H30N4O/c20-17-4-2-16(3-5-17)18(24)22-10-1-13-23-14-8-19(9-15-23)6-11-21-12-7-19/h2-5,21H,1,6-15,20H2,(H,22,24)","FVLNKMALZTUEPV-UHFFFAOYSA-N" +"1312","CC(=O)NCCCO","[R1]CC(=O)NCCCO[R2]","117.148","117.078978592","-0.79","8","0","2","2","3","49.33","C5H11NO2","InChI=1S/C5H11NO2/c1-5(8)6-3-2-4-7/h7H,2-4H2,1H3,(H,6,8)","LEICDYOVJNQLTN-UHFFFAOYSA-N" +"1313","CC(=O)NCCCCCO","[R1]CC(=O)NCCCCCO[R2]","145.202","145.11027872","-0.07","10","0","2","2","5","49.33","C7H15NO2","InChI=1S/C7H15NO2/c1-7(10)8-5-3-2-4-6-9/h9H,2-6H2,1H3,(H,8,10)","WYSXDEZHXVRTSJ-UHFFFAOYSA-N" +"1314","CC(=O)NCCOCCOCCO","[R1]CC(=O)NCCOCCOCCO[R2]","191.227","191.115758024","-1.44","13","0","4","2","8","67.79","C8H17NO4","InChI=1S/C8H17NO4/c1-8(11)9-2-4-12-6-7-13-5-3-10/h10H,2-7H2,1H3,(H,9,11)","DKYSSFCAFYKFCK-UHFFFAOYSA-N" +"1315","COCC1=CN(CCOCCOCCO)N=N1","[R1]COCC1=CN(N=N1)CCOCCOCCO[R2]","245.279","245.137556088","-1.67","17","1","7","1","10","78.63","C10H19N3O4","InChI=1S/C10H19N3O4/c1-15-9-10-8-13(12-11-10)2-4-16-6-7-17-5-3-14/h8,14H,2-7,9H2,1H3","DXTHTUFFSBHBCY-UHFFFAOYSA-N" +"1316","NCC1=CN(CCCCNC(=O)CO)N=N1","[R1]NCC1=CN(N=N1)CCCCNC(=O)CO[R2]","227.268","227.138224784","-2.11","16","1","6","3","7","106.06","C9H17N5O2","InChI=1S/C9H17N5O2/c10-5-8-6-14(13-12-8)4-2-1-3-11-9(16)7-15/h6,15H,1-5,7,10H2,(H,11,16)","YHMWCBZMBZWCFX-UHFFFAOYSA-N" +"1317","CC(=O)NCCCCN1C=C(CN)N=N1","[R1]NCC1=CN(N=N1)CCCCNC(=O)C[R2]","211.269","211.143310164","-1.46","15","1","5","2","6","85.83","C9H17N5O","InChI=1S/C9H17N5O/c1-8(15)11-4-2-3-5-14-7-9(6-10)12-13-14/h7H,2-6,10H2,1H3,(H,11,15)","JOKXAJMKQGDOQN-UHFFFAOYSA-N" +"1318","NCC(=O)NCCCCN1C=C(CN)N=N1","[R1]NCC1=CN(N=N1)CCCCNC(=O)CN[R2]","226.284","226.154209196","-2.36","16","1","6","3","7","111.85","C9H18N6O","InChI=1S/C9H18N6O/c10-5-8-7-15(14-13-8)4-2-1-3-12-9(16)6-11/h7H,1-6,10-11H2,(H,12,16)","FXEMRHMZALOJFJ-UHFFFAOYSA-N" +"1319","CC1=CN(CC(N)=O)N=N1","[R1]NC(=O)CN1C=C(N=N1)C[R2]","140.146","140.069810876","-0.87","10","1","4","1","2","73.8","C5H8N4O","InChI=1S/C5H8N4O/c1-4-2-9(8-7-4)3-5(6)10/h2H,3H2,1H3,(H2,6,10)","FYSQBMGKCRNZCL-UHFFFAOYSA-N" +"1320","NC(=O)CN1C=C(CCC=O)N=N1","[R1]NC(=O)CN1C=C(N=N1)CCC(=O)[R2]","182.183","182.08037556","-1.54","13","1","5","1","5","90.87","C7H10N4O2","InChI=1S/C7H10N4O2/c8-7(13)5-11-4-6(9-10-11)2-1-3-12/h3-4H,1-2,5H2,(H2,8,13)","ABKPESQUZYKYPU-UHFFFAOYSA-N" +"1321","NC(=O)CN1C=C(CCCC=O)N=N1","[R1]NC(=O)CN1C=C(N=N1)CCCC(=O)[R2]","196.21","196.096025624","-1.18","14","1","5","1","6","90.87","C8H12N4O2","InChI=1S/C8H12N4O2/c9-8(14)6-12-5-7(10-11-12)3-1-2-4-13/h4-5H,1-3,6H2,(H2,9,14)","UBWUCAJDQVTZTK-UHFFFAOYSA-N" +"1322","NC(=O)CN1C=C(CCCCC=O)N=N1","[R1]NC(=O)CN1C=C(N=N1)CCCCC(=O)[R2]","210.237","210.111675688","-0.82","15","1","5","1","7","90.87","C9H14N4O2","InChI=1S/C9H14N4O2/c10-9(15)7-13-6-8(11-12-13)4-2-1-3-5-14/h5-6H,1-4,7H2,(H2,10,15)","SUMIBWFGCUKVES-UHFFFAOYSA-N" +"1323","NC(=O)CCN1C=C(CCCCC=O)N=N1","[R1]NC(=O)CCN1C=C(N=N1)CCCCC(=O)[R2]","224.264","224.127325752","-1.09","16","1","5","1","8","90.87","C10H16N4O2","InChI=1S/C10H16N4O2/c11-10(16)5-6-14-8-9(12-13-14)4-2-1-3-7-15/h7-8H,1-6H2,(H2,11,16)","PDGRWOSJUTVGRS-UHFFFAOYSA-N" +"1324","NC(=O)CCCC1=CN(C2=CC=C(CC=O)C=C2)N=N1","[R1]NC(=O)CCCC1=CN(N=N1)C2=CC=C(C=C2)CC(=O)[R2]","272.308","272.127325752","0.25","20","2","5","1","7","90.87","C14H16N4O2","InChI=1S/C14H16N4O2/c15-14(20)3-1-2-12-10-18(17-16-12)13-6-4-11(5-7-13)8-9-19/h4-7,9-10H,1-3,8H2,(H2,15,20)","XTWWDXZFQBQVPN-UHFFFAOYSA-N" +"1325","CC1=CN(CCC(N)=O)N=N1","[R1]NC(=O)CCN1C=C(N=N1)C[R2]","154.173","154.08546094","-1.13","11","1","4","1","3","73.8","C6H10N4O","InChI=1S/C6H10N4O/c1-5-4-10(9-8-5)3-2-6(7)11/h4H,2-3H2,1H3,(H2,7,11)","SJXPEVUQCTYXBC-UHFFFAOYSA-N" +"1326","NC(=O)CCN1C=C(CCCC=O)N=N1","[R1]NC(=O)CCN1C=C(N=N1)CCCC(=O)[R2]","210.237","210.111675688","-1.44","15","1","5","1","7","90.87","C9H14N4O2","InChI=1S/C9H14N4O2/c10-9(15)4-5-13-7-8(11-12-13)3-1-2-6-14/h6-7H,1-5H2,(H2,10,15)","AWWIWQQRDVNONT-UHFFFAOYSA-N" +"1327","CC(=O)NCC1=CN(C2=CC=C(CC=O)C=C2)N=N1","[R1]CC(=O)NCC1=CN(N=N1)C2=CC=C(C=C2)CC(=O)[R2]","258.281","258.111675688","-0.11","19","2","5","1","5","76.88","C13H14N4O2","InChI=1S/C13H14N4O2/c1-10(19)14-8-12-9-17(16-15-12)13-4-2-11(3-5-13)6-7-18/h2-5,7,9H,6,8H2,1H3,(H,14,19)","SJNJWJAAUFBXGG-UHFFFAOYSA-N" +"1328","CCCCCCCC(N)=O","[R1]NC(=O)CCCCCCC[R2]","143.23","143.131014164","2.13","10","0","1","1","6","43.09","C8H17NO","InChI=1S/C8H17NO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H2,9,10)","LTHCSWBWNVGEFE-UHFFFAOYSA-N" +"1329","CCCCCCCCCC(N)=O","[R1]NC(=O)CCCCCCCCC[R2]","171.284","171.162314292","3.22","12","0","1","1","8","43.09","C10H21NO","InChI=1S/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)","TUTWLYPCGCUWQI-UHFFFAOYSA-N" +"1330","C1=CC=CC=C1","[R1]C1=CC=CC=C1[R2]","78.114","78.046950192","1.92","6","1","0","0","0","0","C6H6","InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H","UHOVQNZJYSORNB-UHFFFAOYSA-N" +"1331","CCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCC[R2]","149.193","149.084063972","1.57","11","1","1","1","2","29.1","C9H11NO","InChI=1S/C9H11NO/c1-2-10-9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)","SDIDYFBTIZOPLA-UHFFFAOYSA-N" +"1332","CCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCC[R2]","163.22","163.099714036","2.09","12","1","1","1","3","29.1","C10H13NO","InChI=1S/C10H13NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)","DYZWXBMTHNHXML-UHFFFAOYSA-N" +"1333","CCCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCCC[R2]","177.247","177.1153641","2.45","13","1","1","1","4","29.1","C11H15NO","InChI=1S/C11H15NO/c1-2-3-9-12-11(13)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,13)","BAULSHLTGVOYKM-UHFFFAOYSA-N" +"1334","CCCCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCCCC[R2]","191.274","191.131014164","2.99","14","1","1","1","5","29.1","C12H17NO","InChI=1S/C12H17NO/c1-2-3-7-10-13-12(14)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H,13,14)","LZDRLYMZVCFDSN-UHFFFAOYSA-N" +"1335","CCCCCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCCCCC[R2]","205.301","205.146664228","3.53","15","1","1","1","6","29.1","C13H19NO","InChI=1S/C13H19NO/c1-2-3-4-8-11-14-13(15)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,14,15)","MLDQPOXOWLCOEC-UHFFFAOYSA-N" +"1336","CCCCCCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCCCCCC[R2]","219.328","219.162314292","4.07","16","1","1","1","7","29.1","C14H21NO","InChI=1S/C14H21NO/c1-2-3-4-5-9-12-15-14(16)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H,15,16)","SPWFOBXEDXDSNL-UHFFFAOYSA-N" +"1337","COCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCOC[R2]","179.219","179.094628656","1.05","13","1","2","1","4","38.33","C10H13NO2","InChI=1S/C10H13NO2/c1-13-8-7-11-10(12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)","ZZKSAVUXOUDMGW-UHFFFAOYSA-N" +"1338","COCCOCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCOCCOC[R2]","223.272","223.120843404","0.9","16","1","3","1","7","47.56","C12H17NO3","InChI=1S/C12H17NO3/c1-15-9-10-16-8-7-13-12(14)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,13,14)","JIQOPOXHPLPBFJ-UHFFFAOYSA-N" +"1339","COCCOCCOCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCOCCOCCOC[R2]","267.325","267.147058152","0.76","19","1","4","1","10","56.79","C14H21NO4","InChI=1S/C14H21NO4/c1-17-9-10-19-12-11-18-8-7-15-14(16)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,15,16)","OOMUKOZLYTZUSB-UHFFFAOYSA-N" +"1340","COCCOCCOCCOCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCOCCOCCOCCOC[R2]","311.378","311.1732729","0.61","22","1","5","1","13","66.02","C16H25NO5","InChI=1S/C16H25NO5/c1-19-9-10-21-13-14-22-12-11-20-8-7-17-16(18)15-5-3-2-4-6-15/h2-6H,7-14H2,1H3,(H,17,18)","ZQKWYJUKBWAHDW-UHFFFAOYSA-N" +"1341","COCCOCCOCCOCCOCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCOCCOCCOCCOCCOC[R2]","355.431","355.199487648","0.46","25","1","6","1","16","75.25","C18H29NO6","InChI=1S/C18H29NO6/c1-21-9-10-23-13-14-25-16-15-24-12-11-22-8-7-19-18(20)17-5-3-2-4-6-17/h2-6H,7-16H2,1H3,(H,19,20)","SKMJBSBNUMKSIV-UHFFFAOYSA-N" +"1342","COCCOCCOCCOCCOCCOCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=CC=C1C(=O)NCCOCCOCCOCCOCCOCCOC[R2]","399.484","399.225702396","0.31","28","1","7","1","19","84.48","C20H33NO7","InChI=1S/C20H33NO7/c1-23-9-10-25-13-14-27-17-18-28-16-15-26-12-11-24-8-7-21-20(22)19-5-3-2-4-6-19/h2-6H,7-18H2,1H3,(H,21,22)","YGUOJQCZAFTKEL-UHFFFAOYSA-N" +"1343","CC1=CN(CCC=O)N=N1","[R1]CC1=CN(N=N1)CCC(=O)[R2]","139.158","139.074561908","-0.54","10","1","4","0","3","47.78","C6H9N3O","InChI=1S/C6H9N3O/c1-6-5-9(8-7-6)3-2-4-10/h4-5H,2-3H2,1H3","WOLHVGFIRSIEMH-UHFFFAOYSA-N" +"1344","CC1=CN(CC=O)N=N1","[R1]CC1=CN(N=N1)CC(=O)[R2]","125.131","125.058911844","-0.28","9","1","4","0","2","47.78","C5H7N3O","InChI=1S/C5H7N3O/c1-5-4-8(2-3-9)7-6-5/h3-4H,2H2,1H3","BRGQAMFDYSZIHL-UHFFFAOYSA-N" +"1345","CC1=CN(C(C)C=O)N=N1","[R1]CC1=CN(N=N1)C(C)C(=O)[R2]","139.158","139.074561908","0.12","10","1","4","0","2","47.78","C6H9N3O","InChI=1S/C6H9N3O/c1-5-3-9(8-7-5)6(2)4-10/h3-4,6H,1-2H3","ACRYXLVFKQMZEC-UHFFFAOYSA-N" +"1346","CCCC1=CN(CCC=O)N=N1","[R1]CCCC1=CN(N=N1)CCC(=O)[R2]","167.212","167.105862036","0.25","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-2-4-8-7-11(10-9-8)5-3-6-12/h6-7H,2-5H2,1H3","NMBXOLJAOXUYPK-UHFFFAOYSA-N" +"1347","CCCC1=CN(CCCC=O)N=N1","[R1]CCCC1=CN(N=N1)CCCC(=O)[R2]","181.239","181.1215121","0.6","13","1","4","0","6","47.78","C9H15N3O","InChI=1S/C9H15N3O/c1-2-5-9-8-12(11-10-9)6-3-4-7-13/h7-8H,2-6H2,1H3","NEABNBFSHZMWNQ-UHFFFAOYSA-N" +"1348","CCCC1=CN(CCCCC=O)N=N1","[R1]CCCC1=CN(N=N1)CCCCC(=O)[R2]","195.266","195.137162164","0.96","14","1","4","0","7","47.78","C10H17N3O","InChI=1S/C10H17N3O/c1-2-6-10-9-13(12-11-10)7-4-3-5-8-14/h8-9H,2-7H2,1H3","LIYNTBYYKYOORU-UHFFFAOYSA-N" +"1349","CCCC1=CN(CCCCCC=O)N=N1","[R1]CCCC1=CN(N=N1)CCCCCC(=O)[R2]","209.293","209.152812228","1.32","15","1","4","0","8","47.78","C11H19N3O","InChI=1S/C11H19N3O/c1-2-7-11-10-14(13-12-11)8-5-3-4-6-9-15/h9-10H,2-8H2,1H3","KXMUVKREAWBSKI-UHFFFAOYSA-N" +"1350","CCCC1=CN(CC=O)N=N1","[R1]CCCC1=CN(N=N1)CC(=O)[R2]","153.185","153.090211972","0.51","11","1","4","0","4","47.78","C7H11N3O","InChI=1S/C7H11N3O/c1-2-3-7-6-10(4-5-11)9-8-7/h5-6H,2-4H2,1H3","BKXISGRRTCHYBZ-UHFFFAOYSA-N" +"1351","CCCC1=CN(C(C)C=O)N=N1","[R1]CCCC1=CN(N=N1)C(C)C(=O)[R2]","167.212","167.105862036","0.91","12","1","4","0","4","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-3-4-8-5-11(10-9-8)7(2)6-12/h5-7H,3-4H2,1-2H3","GPTXHWMTGBHMMN-UHFFFAOYSA-N" +"1352","CCCCC1=CN(CCC=O)N=N1","[R1]CCCCC1=CN(N=N1)CCC(=O)[R2]","181.239","181.1215121","0.79","13","1","4","0","6","47.78","C9H15N3O","InChI=1S/C9H15N3O/c1-2-3-5-9-8-12(11-10-9)6-4-7-13/h7-8H,2-6H2,1H3","VZSZNBWNJIDKKF-UHFFFAOYSA-N" +"1353","CCCCC1=CN(CCCC=O)N=N1","[R1]CCCCC1=CN(N=N1)CCCC(=O)[R2]","195.266","195.137162164","1.14","14","1","4","0","7","47.78","C10H17N3O","InChI=1S/C10H17N3O/c1-2-3-6-10-9-13(12-11-10)7-4-5-8-14/h8-9H,2-7H2,1H3","RPGZNEGHQWLBNJ-UHFFFAOYSA-N" +"1354","CCCCC1=CN(CCCCC=O)N=N1","[R1]CCCCC1=CN(N=N1)CCCCC(=O)[R2]","209.293","209.152812228","1.5","15","1","4","0","8","47.78","C11H19N3O","InChI=1S/C11H19N3O/c1-2-3-7-11-10-14(13-12-11)8-5-4-6-9-15/h9-10H,2-8H2,1H3","RFENIYDTEJUSTM-UHFFFAOYSA-N" +"1355","CCCCC1=CN(CCCCCC=O)N=N1","[R1]CCCCC1=CN(N=N1)CCCCCC(=O)[R2]","223.32","223.168462292","1.86","16","1","4","0","9","47.78","C12H21N3O","InChI=1S/C12H21N3O/c1-2-3-8-12-11-15(14-13-12)9-6-4-5-7-10-16/h10-11H,2-9H2,1H3","STIQVWLKDSVYKT-UHFFFAOYSA-N" +"1356","CCCCC1=CN(CC=O)N=N1","[R1]CCCCC1=CN(N=N1)CC(=O)[R2]","167.212","167.105862036","1.05","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-2-3-4-8-7-11(5-6-12)10-9-8/h6-7H,2-5H2,1H3","IVYMAIZWAGAHJN-UHFFFAOYSA-N" +"1357","CCCCC1=CN(C(C)C=O)N=N1","[R1]CCCCC1=CN(N=N1)C(C)C(=O)[R2]","181.239","181.1215121","1.45","13","1","4","0","5","47.78","C9H15N3O","InChI=1S/C9H15N3O/c1-3-4-5-9-6-12(11-10-9)8(2)7-13/h6-8H,3-5H2,1-2H3","NEUXVMIFJISXDE-UHFFFAOYSA-N" +"1358","CCOCCOCCOCCC(=O)OCC","[R1]CCOC(=O)CCOCCOCCOCC[R2]","234.292","234.146723804","0.34","16","0","5","0","11","53.99","C11H22O5","InChI=1S/C11H22O5/c1-3-13-7-8-15-10-9-14-6-5-11(12)16-4-2/h3-10H2,1-2H3","GIGZJKHYTPJUQZ-UHFFFAOYSA-N" +"1359","CCOC(=O)CCOCCOCCN1C=C(C)N=N1","[R1]CCOC(=O)CCOCCOCCN1C=C(N=N1)C[R2]","271.317","271.153206152","-0.08","19","1","7","0","10","75.47","C12H21N3O4","InChI=1S/C12H21N3O4/c1-3-19-12(16)4-6-17-8-9-18-7-5-15-10-11(2)13-14-15/h10H,3-9H2,1-2H3","RFQQJBQYWAAJMX-UHFFFAOYSA-N" +"1360","CCC(=O)NCCCNC(=O)CO","[R1]CCC(=O)NCCCNC(=O)CO[R2]","188.227","188.116092372","-0.97","13","0","3","3","6","78.43","C8H16N2O3","InChI=1S/C8H16N2O3/c1-2-7(12)9-4-3-5-10-8(13)6-11/h11H,2-6H2,1H3,(H,9,12)(H,10,13)","OSSHLTSEGGEHKW-UHFFFAOYSA-N" +"1361","CCNC(=O)CN1CCN(C(=O)CC)CC1","[R1]CCC(=O)N1CCN(CC1)CC(=O)NCC[R2]","227.308","227.163376912","-0.28","16","1","3","1","4","52.65","C11H21N3O2","InChI=1S/C11H21N3O2/c1-3-11(16)14-7-5-13(6-8-14)9-10(15)12-4-2/h3-9H2,1-2H3,(H,12,15)","SRZTVEJUVRLDMT-UHFFFAOYSA-N" +"1362","CCCNC(=O)CN1CCN(C(=O)CC)CC1","[R1]CCC(=O)N1CCN(CC1)CC(=O)NCCC[R2]","241.335","241.179026976","0.24","17","1","3","1","5","52.65","C12H23N3O2","InChI=1S/C12H23N3O2/c1-3-5-13-11(16)10-14-6-8-15(9-7-14)12(17)4-2/h3-10H2,1-2H3,(H,13,16)","CUFSAHXHVOBRLD-UHFFFAOYSA-N" +"1363","CCCCNC(=O)CN1CCN(C(=O)CC)CC1","[R1]CCC(=O)N1CCN(CC1)CC(=O)NCCCC[R2]","255.362","255.19467704","0.6","18","1","3","1","6","52.65","C13H25N3O2","InChI=1S/C13H25N3O2/c1-3-5-6-14-12(17)11-15-7-9-16(10-8-15)13(18)4-2/h3-11H2,1-2H3,(H,14,17)","IFTVNXJIVVACKK-UHFFFAOYSA-N" +"1364","CCCCCNC(=O)CN1CCN(C(=O)CC)CC1","[R1]CCC(=O)N1CCN(CC1)CC(=O)NCCCCC[R2]","269.389","269.210327104","1.14","19","1","3","1","7","52.65","C14H27N3O2","InChI=1S/C14H27N3O2/c1-3-5-6-7-15-13(18)12-16-8-10-17(11-9-16)14(19)4-2/h3-12H2,1-2H3,(H,15,18)","TWSWIVIVFOINNP-UHFFFAOYSA-N" +"1365","CCCCCCNC(=O)CN1CCN(C(=O)CC)CC1","[R1]CCC(=O)N1CCN(CC1)CC(=O)NCCCCCC[R2]","283.416","283.225977168","1.69","20","1","3","1","8","52.65","C15H29N3O2","InChI=1S/C15H29N3O2/c1-3-5-6-7-8-16-14(19)13-17-9-11-18(12-10-17)15(20)4-2/h3-13H2,1-2H3,(H,16,19)","VQOHSFMKSZLSBF-UHFFFAOYSA-N" +"1366","CCNC(=O)CN1CCN(C=O)CC1","[R1]C(=O)N1CCN(CC1)CC(=O)NCC[R2]","199.254","199.132076784","-0.19","14","1","3","1","4","52.65","C9H17N3O2","InChI=1S/C9H17N3O2/c1-2-10-9(14)7-11-3-5-12(8-13)6-4-11/h8H,2-7H2,1H3,(H,10,14)","MRDDDOHPMGBAKP-UHFFFAOYSA-N" +"1367","CCCNC(=O)CN1CCN(C=O)CC1","[R1]C(=O)N1CCN(CC1)CC(=O)NCCC[R2]","213.281","213.147726848","0.33","15","1","3","1","5","52.65","C10H19N3O2","InChI=1S/C10H19N3O2/c1-2-3-11-10(15)8-12-4-6-13(9-14)7-5-12/h9H,2-8H2,1H3,(H,11,15)","OYDRQDTUVBCXGU-UHFFFAOYSA-N" +"1368","CCCCNC(=O)CN1CCN(C=O)CC1","[R1]C(=O)N1CCN(CC1)CC(=O)NCCCC[R2]","227.308","227.163376912","0.69","16","1","3","1","6","52.65","C11H21N3O2","InChI=1S/C11H21N3O2/c1-2-3-4-12-11(16)9-13-5-7-14(10-15)8-6-13/h10H,2-9H2,1H3,(H,12,16)","MCDMDFYFFJAMNL-UHFFFAOYSA-N" +"1369","CCCCCCNC(=O)CN1CCN(C=O)CC1","[R1]C(=O)N1CCN(CC1)CC(=O)NCCCCCC[R2]","255.362","255.19467704","1.77","18","1","3","1","8","52.65","C13H25N3O2","InChI=1S/C13H25N3O2/c1-2-3-4-5-6-14-13(18)11-15-7-9-16(12-17)10-8-15/h12H,2-11H2,1H3,(H,14,18)","MZFOPYLWTWBREP-UHFFFAOYSA-N" +"1370","CCOCCOCCOCCOCCOCCNC(=O)CO","[R1]CCOCCOCCOCCOCCOCCNC(=O)CO[R2]","323.386","323.194402268","-1.48","22","0","7","2","17","95.48","C14H29NO7","InChI=1S/C14H29NO7/c1-2-18-5-6-20-9-10-22-12-11-21-8-7-19-4-3-15-14(17)13-16/h16H,2-13H2,1H3,(H,15,17)","ZOIPHKGRPFMQPO-UHFFFAOYSA-N" +"1371","O=C(CO)NCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCNC(=O)CO[R2]","339.385","339.189316888","-2.53","23","0","8","3","18","115.71","C14H29NO8","InChI=1S/C14H29NO8/c16-2-4-20-6-8-22-10-12-23-11-9-21-7-5-19-3-1-15-14(18)13-17/h16-17H,1-13H2,(H,15,18)","XYMRJXHYEQNOFC-UHFFFAOYSA-N" +"1372","O=C(CO)NCCOCCOCCOCCO","[R1]OCCOCCOCCOCCNC(=O)CO[R2]","251.279","251.136887392","-2.24","17","0","6","3","12","97.25","C10H21NO6","InChI=1S/C10H21NO6/c12-2-4-16-6-8-17-7-5-15-3-1-11-10(14)9-13/h12-13H,1-9H2,(H,11,14)","KTEPUFXRYIUHJS-UHFFFAOYSA-N" +"1373","O=C(CO)NCCOCCOCCOCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CO[R2]","427.491","427.241746384","-2.83","29","0","10","3","24","134.17","C18H37NO10","InChI=1S/C18H37NO10/c20-2-4-24-6-8-26-10-12-28-14-16-29-15-13-27-11-9-25-7-5-23-3-1-19-18(22)17-21/h20-21H,1-17H2,(H,19,22)","VZCVWIZNPTUXCT-UHFFFAOYSA-N" +"1374","CCCCCNC(=O)CCC","[R1]CCCC(=O)NCCCCC[R2]","157.257","157.146664228","2.16","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-6-8-10-9(11)7-4-2/h3-8H2,1-2H3,(H,10,11)","FXLPZZFKRQDGQW-UHFFFAOYSA-N" +"1375","CCCCCCCNC(=O)CCC","[R1]CCCC(=O)NCCCCCCC[R2]","185.311","185.177964356","3.24","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-6-7-8-10-12-11(13)9-4-2/h3-10H2,1-2H3,(H,12,13)","YOLMTRNOCFHKRO-UHFFFAOYSA-N" +"1376","CCCCCCCCCCNC(=O)CCC","[R1]CCCC(=O)NCCCCCCCCCC[R2]","227.392","227.224914548","5.95","16","0","1","1","11","29.1","C14H29NO","InChI=1S/C14H29NO/c1-3-5-6-7-8-9-10-11-13-15-14(16)12-4-2/h3-13H2,1-2H3,(H,15,16)","VNLRYCURXUALAI-UHFFFAOYSA-N" +"1377","CCCC(=O)NCCOCCOCCOC","[R1]CCCC(=O)NCCOCCOCCOC[R2]","233.308","233.162708216","0.83","16","0","4","1","11","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-3-4-11(13)12-5-6-15-9-10-16-8-7-14-2/h3-10H2,1-2H3,(H,12,13)","WBJAFLKMPRTDDN-UHFFFAOYSA-N" +"1378","CCCC(=O)NCCOCCOCCOCCOCC","[R1]CCCC(=O)NCCOCCOCCOCCOCC[R2]","291.388","291.204573028","0.14","20","0","5","1","15","66.02","C14H29NO5","InChI=1S/C14H29NO5/c1-3-5-14(16)15-6-7-18-10-11-20-13-12-19-9-8-17-4-2/h3-13H2,1-2H3,(H,15,16)","DEHRARVEJUORRX-UHFFFAOYSA-N" +"1379","CCCC(=O)NCC","[R1]CCCC(=O)NCC[R2]","115.176","115.099714036","0.73","8","0","1","1","3","29.1","C6H13NO","InChI=1S/C6H13NO/c1-3-5-6(8)7-4-2/h3-5H2,1-2H3,(H,7,8)","DHCJWWQFOMHARO-UHFFFAOYSA-N" +"1380","CCCCCCNC(=O)CCC","[R1]CCCC(=O)NCCCCCC[R2]","171.284","171.162314292","3.79","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-5-6-7-9-11-10(12)8-4-2/h3-9H2,1-2H3,(H,11,12)","YRVDTEDFGDNSLD-UHFFFAOYSA-N" +"1381","CCCC(=O)NCCOCC","[R1]CCCC(=O)NCCOCC[R2]","159.229","159.125928784","0.59","11","0","2","1","6","38.33","C8H17NO2","InChI=1S/C8H17NO2/c1-3-5-8(10)9-6-7-11-4-2/h3-7H2,1-2H3,(H,9,10)","NAKSGVVPVYKZGU-UHFFFAOYSA-N" +"1382","CCCC(=O)NCCOCCOCC","[R1]CCCC(=O)NCCOCCOCC[R2]","203.282","203.152143532","0.44","14","0","3","1","9","47.56","C10H21NO3","InChI=1S/C10H21NO3/c1-3-5-10(12)11-6-7-14-9-8-13-4-2/h3-9H2,1-2H3,(H,11,12)","SECINYUPTGCFHD-UHFFFAOYSA-N" +"1383","CCCC(=O)NCCOCCOCCOCC","[R1]CCCC(=O)NCCOCCOCCOCC[R2]","247.335","247.17835828","0.29","17","0","4","1","12","56.79","C12H25NO4","InChI=1S/C12H25NO4/c1-3-5-12(14)13-6-7-16-10-11-17-9-8-15-4-2/h3-11H2,1-2H3,(H,13,14)","JLIHKFKVFRAADO-UHFFFAOYSA-N" +"1384","CCCC(=O)NCCOCCOCCOCCOCCOCC","[R1]CCCC(=O)NCCOCCOCCOCCOCCOCC[R2]","335.441","335.230787776","0","23","0","6","1","18","75.25","C16H33NO6","InChI=1S/C16H33NO6/c1-3-5-16(18)17-6-7-20-10-11-22-14-15-23-13-12-21-9-8-19-4-2/h3-15H2,1-2H3,(H,17,18)","LJYSEHZXCPUBKT-UHFFFAOYSA-N" +"1385","CCCC(=O)NCCOCCOCC(=O)NCC","[R1]CCCC(=O)NCCOCCOCC(=O)NCC[R2]","260.334","260.173607248","-0.21","18","0","4","2","11","76.66","C12H24N2O4","InChI=1S/C12H24N2O4/c1-3-5-11(15)14-6-7-17-8-9-18-10-12(16)13-4-2/h3-10H2,1-2H3,(H,13,16)(H,14,15)","GGKLREPRWHOMCM-UHFFFAOYSA-N" +"1386","CCCC(=O)NCCOCCOCCOCC(=O)NCC","[R1]CCCC(=O)NCCOCCOCCOCC(=O)NCC[R2]","304.387","304.199821996","-0.36","21","0","5","2","14","85.89","C14H28N2O5","InChI=1S/C14H28N2O5/c1-3-5-13(17)16-6-7-19-8-9-20-10-11-21-12-14(18)15-4-2/h3-12H2,1-2H3,(H,15,18)(H,16,17)","LCJDGSCPJPEWOF-UHFFFAOYSA-N" +"1387","CCCC(=O)NCCCC(=O)NCC","[R1]CCCC(=O)NCCCC(=O)NCC[R2]","200.282","200.15247788","0.34","14","0","2","2","7","58.2","C10H20N2O2","InChI=1S/C10H20N2O2/c1-3-6-9(13)12-8-5-7-10(14)11-4-2/h3-8H2,1-2H3,(H,11,14)(H,12,13)","ONHPFVJSRKSIQT-UHFFFAOYSA-N" +"1388","CCCC(=O)NCCCCCC(=O)NCC","[R1]CCCC(=O)NCCCCCC(=O)NCC[R2]","228.336","228.183778008","1.05","16","0","2","2","9","58.2","C12H24N2O2","InChI=1S/C12H24N2O2/c1-3-8-11(15)14-10-7-5-6-9-12(16)13-4-2/h3-10H2,1-2H3,(H,13,16)(H,14,15)","NEANJGLBAZTWBE-UHFFFAOYSA-N" +"1389","CCCC(=O)NCCCCCCCC(=O)NCC","[R1]CCCC(=O)NCCCCCCCC(=O)NCC[R2]","256.39","256.215078136","2.14","18","0","2","2","11","58.2","C14H28N2O2","InChI=1S/C14H28N2O2/c1-3-10-13(17)16-12-9-7-5-6-8-11-14(18)15-4-2/h3-12H2,1-2H3,(H,15,18)(H,16,17)","ALPLMOPIAJRJMN-UHFFFAOYSA-N" +"1390","CCCC(=O)NCCCCCCCCCCC(=O)NCC","[R1]CCCC(=O)NCCCCCCCCCCC(=O)NCC[R2]","298.471","298.262028328","3.76","21","0","2","2","14","58.2","C17H34N2O2","InChI=1S/C17H34N2O2/c1-3-13-16(20)19-15-12-10-8-6-5-7-9-11-14-17(21)18-4-2/h3-15H2,1-2H3,(H,18,21)(H,19,20)","LNDPEAHQPJDKCQ-UHFFFAOYSA-N" +"1391","CO","[R1]OC[R2]","32.042","32.026214748","-0.46","2","0","1","1","0","20.23","CH4O","InChI=1S/CH4O/c1-2/h2H,1H3","OKKJLVBELUTLKV-UHFFFAOYSA-N" +"1392","CCCCCO","[R1]OCCCCC[R2]","88.15","88.088815004","1.33","6","0","1","1","3","20.23","C5H12O","InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3","AMQJEAYHLZJPGS-UHFFFAOYSA-N" +"1393","CCCCCCO","[R1]OCCCCCC[R2]","102.177","102.104465068","1.88","7","0","1","1","4","20.23","C6H14O","InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3","ZSIAUFGUXNUGDI-UHFFFAOYSA-N" +"1394","CCCCCCCCO","[R1]OCCCCCCCC[R2]","130.231","130.135765196","2.96","9","0","1","1","6","20.23","C8H18O","InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","KBPLFHHGFOOTCA-UHFFFAOYSA-N" +"1395","CCOCCN","[R1]CCOCCN[R2]","89.138","89.084063972","-0.5","6","0","2","1","3","35.25","C4H11NO","InChI=1S/C4H11NO/c1-2-6-4-3-5/h2-5H2,1H3","BPGIOCZAQDIBPI-UHFFFAOYSA-N" +"1396","CC1CCN(C(=O)C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCC(CC2)C[R2]","203.285","203.131014164","2.66","15","2","1","0","1","20.31","C13H17NO","InChI=1S/C13H17NO/c1-11-7-9-14(10-8-11)13(15)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3","BAXKIBHBAJDALN-UHFFFAOYSA-N" +"1397","O=C(C1=CC=CC=C1)N1CCCCC1","[R1]C1=CC=C(C=C1)C(=O)N2CCC(CC2)[R2]","189.258","189.1153641","2.23","14","2","1","0","1","20.31","C12H15NO","InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2","YXTROGRGRSPWKL-UHFFFAOYSA-N" +"1398","COC1(C)CCN(C(=O)C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCC(CC2)(C[R2])OC","233.311","233.141578848","1.97","17","2","2","0","2","29.54","C14H19NO2","InChI=1S/C14H19NO2/c1-14(17-2)8-10-15(11-9-14)13(16)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3","PJIXIWPBOKHEIU-UHFFFAOYSA-N" +"1399","O=C(C1=CC=CC=C1)N1CCN(C2CNC2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCN(CC2)C3CN(C3)[R2]","245.326","245.152812228","0.6","18","3","3","1","2","35.58","C14H19N3O","InChI=1S/C14H19N3O/c18-14(12-4-2-1-3-5-12)17-8-6-16(7-9-17)13-10-15-11-13/h1-5,13,15H,6-11H2","ZSEFVQKPWKNJBQ-UHFFFAOYSA-N" +"1400","CC1CN(C(=O)C2=CC=CC=C2)C1","[R1]C1=CC=C(C=C1)C(=O)N2CC(C2)C[R2]","175.231","175.099714036","1.95","13","2","1","0","1","20.31","C11H13NO","InChI=1S/C11H13NO/c1-9-7-12(8-9)11(13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3","NOIZETYWJKQPPY-UHFFFAOYSA-N" +"1401","CC1(F)CCN(C(=O)C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCC(CC2)(C[R2])F","221.275","221.121592352","2.47","16","2","1","0","1","20.31","C13H16FNO","InChI=1S/C13H16FNO/c1-13(14)7-9-15(10-8-13)12(16)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3","VTHDBTTWVXHZGE-UHFFFAOYSA-N" +"1402","O=C(C1=CC=CC=C1)N1CCC2(CCC2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCC3(CC2)CC(C3)[R2]","229.323","229.146664228","3.38","17","3","1","0","1","20.31","C15H19NO","InChI=1S/C15H19NO/c17-14(13-5-2-1-3-6-13)16-11-9-15(10-12-16)7-4-8-15/h1-3,5-6H,4,7-12H2","VWGRLSZGKYIAGN-UHFFFAOYSA-N" +"1403","O=CCN1CCN(C(=O)C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCN(CC2)CC(=O)[R2]","232.283","232.121177752","0.72","17","2","3","0","3","40.62","C13H16N2O2","InChI=1S/C13H16N2O2/c16-11-10-14-6-8-15(9-7-14)13(17)12-4-2-1-3-5-12/h1-5,11H,6-10H2","MEZLQZFZBNAALS-UHFFFAOYSA-N" +"1404","CC(=O)N1CCN(C(=O)C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)C[R2]","232.283","232.121177752","0.65","17","2","2","0","1","40.62","C13H16N2O2","InChI=1S/C13H16N2O2/c1-11(16)14-7-9-15(10-8-14)13(17)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3","MWAMAMKEZQPIGU-UHFFFAOYSA-N" +"1405","COC=O","[R1]C(=O)OC[R2]","60.052","60.021129368","0.13","4","0","2","0","1","26.3","C2H4O2","InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3","TZIHFWKZFHZASV-UHFFFAOYSA-N" +"1406","CCCCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCCC[R2]","206.289","206.141913196","2.31","15","1","2","2","5","55.12","C12H18N2O","InChI=1S/C12H18N2O/c1-2-3-4-9-14-12(15)10-5-7-11(13)8-6-10/h5-8H,2-4,9,13H2,1H3,(H,14,15)","XZGYRURAYYNRPY-UHFFFAOYSA-N" +"1407","CCCCCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCCCCC[R2]","220.316","220.15756326","2.85","16","1","2","2","6","55.12","C13H20N2O","InChI=1S/C13H20N2O/c1-2-3-4-5-10-15-13(16)11-6-8-12(14)9-7-11/h6-9H,2-5,10,14H2,1H3,(H,15,16)","NTMJAKAWNQAJKX-UHFFFAOYSA-N" +"1408","CCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCC[R2]","178.235","178.110613068","1.41","13","1","2","2","3","55.12","C10H14N2O","InChI=1S/C10H14N2O/c1-2-7-12-10(13)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3,(H,12,13)","MPSUFQMXTCIJCF-UHFFFAOYSA-N" +"1409","CCOCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCOCC[R2]","208.261","208.121177752","0.74","15","1","3","2","5","64.35","C11H16N2O2","InChI=1S/C11H16N2O2/c1-2-15-8-7-13-11(14)9-3-5-10(12)6-4-9/h3-6H,2,7-8,12H2,1H3,(H,13,14)","DOEHGLWMHRPDAL-UHFFFAOYSA-N" +"1410","CCOCCOCCOCCOCCOCCOCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCOCCOCCOCCOCCOCCOCC[R2]","428.526","428.252251492","0","30","1","8","2","20","110.5","C21H36N2O7","InChI=1S/C21H36N2O7/c1-2-25-9-10-27-13-14-29-17-18-30-16-15-28-12-11-26-8-7-23-21(24)19-3-5-20(22)6-4-19/h3-6H,2,7-18,22H2,1H3,(H,23,24)","AKUGDIIDKUYRBP-UHFFFAOYSA-N" +"1411","CCOCCOCCOCCOCCOCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCOCCOCCOCCOCCOCC[R2]","384.473","384.226036744","0.15","27","1","7","2","17","101.27","C19H32N2O6","InChI=1S/C19H32N2O6/c1-2-23-9-10-25-13-14-27-16-15-26-12-11-24-8-7-21-19(22)17-3-5-18(20)6-4-17/h3-6H,2,7-16,20H2,1H3,(H,21,22)","DVJVZEFBZPXMTC-UHFFFAOYSA-N" +"1412","CCOCCOCCOCCOCCNC(=O)C1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C(=O)NCCOCCOCCOCCOCC[R2]","340.42","340.199821996","0.29","24","1","6","2","14","92.04","C17H28N2O5","InChI=1S/C17H28N2O5/c1-2-21-9-10-23-13-14-24-12-11-22-8-7-19-17(20)15-3-5-16(18)6-4-15/h3-6H,2,7-14,18H2,1H3,(H,19,20)","KQXSZJALLQBVCP-UHFFFAOYSA-N" +"1413","CCOCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCOCC[R2]","273.333","273.168856216","-0.6","19","1","7","0","13","67.63","C12H23N3O4","InChI=1S/C12H23N3O4/c1-2-16-7-8-18-11-12-19-10-9-17-6-5-15-4-3-13-14-15/h3-4H,2,5-12H2,1H3","YSBJUMJCIPHJQN-UHFFFAOYSA-N" +"1414","CCOCCOCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","317.386","317.195070964","-0.75","22","1","8","0","16","76.86","C14H27N3O5","InChI=1S/C14H27N3O5/c1-2-18-7-8-20-11-12-22-14-13-21-10-9-19-6-5-17-4-3-15-16-17/h3-4H,2,5-14H2,1H3","AQWICMYNYLPYPZ-UHFFFAOYSA-N" +"1415","CCOCCOCCOCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCOCCOCCOCC[R2]","361.439","361.221285712","-0.9","25","1","9","0","19","86.09","C16H31N3O6","InChI=1S/C16H31N3O6/c1-2-20-7-8-22-11-12-24-15-16-25-14-13-23-10-9-21-6-5-19-4-3-17-18-19/h3-4H,2,5-16H2,1H3","DJLFAIRTIVCMLW-UHFFFAOYSA-N" +"1416","CCC1=CC=C(N2CCNCC2)C=C1","[R1]CCC1=CC=C(C=C1)N2CCN(CC2)[R2]","190.29","190.146998576","2.19","14","2","2","1","2","15.27","C12H18N2","InChI=1S/C12H18N2/c1-2-11-3-5-12(6-4-11)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3","GLJGLGNGUCOPBJ-UHFFFAOYSA-N" +"1417","CCCC1=CC=C(NC(C)=O)C=C1","[R1]CCCC1=CC=C(C=C1)NC(=O)C[R2]","177.247","177.1153641","2.44","13","1","1","1","3","29.1","C11H15NO","InChI=1S/C11H15NO/c1-3-4-10-5-7-11(8-6-10)12-9(2)13/h5-8H,3-4H2,1-2H3,(H,12,13)","HQQXWLXWAUYDAW-UHFFFAOYSA-N" +"1418","CCN1CCN(C(C)=O)CC1","[R1]CCN1CCN(CC1)C(=O)C[R2]","156.229","156.126263132","-0.1","11","1","2","0","1","23.55","C8H16N2O","InChI=1S/C8H16N2O/c1-3-9-4-6-10(7-5-9)8(2)11/h3-7H2,1-2H3","VUHRYOBNDRCGBH-UHFFFAOYSA-N" +"1419","CCN(C)CC1CCNCC1","[R1]CCN(C)CC1CCN(CC1)[R2]","156.273","156.16264864","0.95","11","1","2","1","3","15.27","C9H20N2","InChI=1S/C9H20N2/c1-3-11(2)8-9-4-6-10-7-5-9/h9-10H,3-8H2,1-2H3","IKPGXZXKSMHPCC-UHFFFAOYSA-N" +"1420","CCC1CCC(N2CCNCC2)CC1","[R1]CCC1CCC(CC1)N2CCN(CC2)[R2]","196.338","196.193948768","2.21","14","2","2","1","2","15.27","C12H24N2","InChI=1S/C12H24N2/c1-2-11-3-5-12(6-4-11)14-9-7-13-8-10-14/h11-13H,2-10H2,1H3","PFJGLJBUBRSAPF-UHFFFAOYSA-N" +"1421","CCCN1CCN(C(C)=O)CC1","[R1]CCCN1CCN(CC1)C(=O)C[R2]","170.256","170.141913196","0.43","12","1","2","0","2","23.55","C9H18N2O","InChI=1S/C9H18N2O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h3-8H2,1-2H3","KOOLYPVFWPPNBC-UHFFFAOYSA-N" +"1422","CN(CC1CCN(C=O)CC1)C1CCC1","[R1]C1CC(C1)N(C)CC2CCN(CC2)C(=O)[R2]","210.321","210.173213324","1.98","15","2","2","0","4","23.55","C12H22N2O","InChI=1S/C12H22N2O/c1-13(12-3-2-4-12)9-11-5-7-14(10-15)8-6-11/h10-12H,2-9H2,1H3","BVSQEYLFDFOLAM-UHFFFAOYSA-N" +"1423","CCN1CCC(OC2CCN(C=O)CC2)CC1","[R1]CCN1CCC(CC1)OC2CCN(CC2)C(=O)[R2]","240.347","240.183778008","1.65","17","2","3","0","4","32.78","C13H24N2O2","InChI=1S/C13H24N2O2/c1-2-14-7-3-12(4-8-14)17-13-5-9-15(11-16)10-6-13/h11-13H,2-10H2,1H3","XDUIHWJENUQZCI-UHFFFAOYSA-N" +"1424","O=CN1CCC(CN2CCCCC2)CC1","[R1]C1CCN(CC1)CC2CCN(CC2)C(=O)[R2]","210.321","210.173213324","1.91","15","2","2","0","3","23.55","C12H22N2O","InChI=1S/C12H22N2O/c15-11-14-8-4-12(5-9-14)10-13-6-2-1-3-7-13/h11-12H,1-10H2","MWTOGDGIHDTTCR-UHFFFAOYSA-N" +"1425","O=CN1CCC(CN2CCC(O)CC2)CC1","[R1]OC1CCN(CC1)CC2CCN(CC2)C(=O)[R2]","226.32","226.168127944","0.93","16","2","3","1","3","43.78","C12H22N2O2","InChI=1S/C12H22N2O2/c15-10-14-5-1-11(2-6-14)9-13-7-3-12(16)4-8-13/h10-12,16H,1-9H2","HTKXTPZEWSDSSD-UHFFFAOYSA-N" +"1426","O=CN1CCC(CN2CCC[C@@H](F)C2)CC1","[R1][C@H]1CCN(C[C@@H]1F)CC2CCN(CC2)C(=O)[R2]","228.311","228.163791512","1.96","16","2","2","0","3","23.55","C12H21FN2O","InChI=1S/C12H21FN2O/c13-12-2-1-5-15(9-12)8-11-3-6-14(10-16)7-4-11/h10-12H,1-9H2/t12-/m1/s1","IHTUCUSBLOMNCV-GFCCVEGCSA-N" +"1427","O=C(C1CCNCC1)N1CCN(CC2=CC=CC=C2)CC1","[R1]C1=CC(=CC=C1)CN2CCN(CC2)C(=O)C3CCN(CC3)[R2]","287.407","287.19976242","1.06","21","3","3","1","3","35.58","C17H25N3O","InChI=1S/C17H25N3O/c21-17(16-6-8-18-9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-5,16,18H,6-14H2","NGOVHDBEXKOVET-UHFFFAOYSA-N" +"1428","C1=CC=C(OCCN2CCN(CC3CCNCC3)CC2)C=C1","[R1]C1=CC(=CC=C1)OCCN2CCN(CC2)CC3CCN(CC3)[R2]","303.45","303.231062548","2.06","22","3","4","1","6","27.74","C18H29N3O","InChI=1S/C18H29N3O/c1-2-4-18(5-3-1)22-15-14-20-10-12-21(13-11-20)16-17-6-8-19-9-7-17/h1-5,17,19H,6-16H2","HEOVKYPLWNOAHQ-UHFFFAOYSA-N" +"1429","C1=CC=C(OCCN2CCN(CCCC3CCNCC3)CC2)C=C1","[R1]C1=CC(=CC=C1)OCCN2CCN(CC2)CCCC3CCN(CC3)[R2]","331.504","331.262362676","2.77","24","3","4","1","8","27.74","C20H33N3O","InChI=1S/C20H33N3O/c1-2-6-20(7-3-1)24-18-17-23-15-13-22(14-16-23)12-4-5-19-8-10-21-11-9-19/h1-3,6-7,19,21H,4-5,8-18H2","VGYFMQJHLURJMM-UHFFFAOYSA-N" +"1430","CN1CCN(C(=O)CN2CCCCC2)CC1","[R1]CN1CCN(CC1)C(=O)CN2CCC(CC2)[R2]","225.336","225.184112356","0.45","16","2","3","0","2","26.79","C12H23N3O","InChI=1S/C12H23N3O/c1-13-7-9-15(10-8-13)12(16)11-14-5-3-2-4-6-14/h2-11H2,1H3","WTRFOKVBFWTENW-UHFFFAOYSA-N" +"1431","O=CN1CCC(C(=O)N2CCNCC2)CC1","[R1]C(=O)N1CCC(CC1)C(=O)N2CCN(CC2)[R2]","225.292","225.147726848","-0.42","16","2","3","1","2","52.65","C11H19N3O2","InChI=1S/C11H19N3O2/c15-9-13-5-1-10(2-6-13)11(16)14-7-3-12-4-8-14/h9-10,12H,1-8H2","SEPDEZFALIXPAK-UHFFFAOYSA-N" +"1432","CCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC[R2]","156.229","156.126263132","-0.1","11","1","2","1","2","32.34","C8H16N2O","InChI=1S/C8H16N2O/c1-2-3-8(11)10-6-4-9-5-7-10/h9H,2-7H2,1H3","OGQQJMSDOICEAR-UHFFFAOYSA-N" +"1433","O=C(C1CCC1)N1CCNCC1","[R1]N1CCN(CC1)C(=O)[C@H]2C[C@@H](C2)[R2]","168.24","168.126263132","0.07","12","2","2","1","1","32.34","C9H16N2O","InChI=1S/C9H16N2O/c12-9(8-2-1-3-8)11-6-4-10-5-7-11/h8,10H,1-7H2","FKHMNODTEFBVPC-UHFFFAOYSA-N" +"1434","O=C(CCCO)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCO[R2]","172.228","172.121177752","-1.33","12","1","3","2","3","52.57","C8H16N2O2","InChI=1S/C8H16N2O2/c11-7-1-2-8(12)10-5-3-9-4-6-10/h9,11H,1-7H2","JHEUDLTVPYXXSZ-UHFFFAOYSA-N" +"1435","O=CCCCCCC=O","[R1]C(=O)CCCCCC(=O)[R2]","128.171","128.083729624","0.35","9","0","2","0","6","34.14","C7H12O2","InChI=1S/C7H12O2/c8-6-4-2-1-3-5-7-9/h6-7H,1-5H2","OOLBRPUFHUSCOS-UHFFFAOYSA-N" +"1436","O=CCCCCCCCC=O","[R1]C(=O)CCCCCCCC(=O)[R2]","156.225","156.115029752","1.43","11","0","2","0","8","34.14","C9H16O2","InChI=1S/C9H16O2/c10-8-6-4-2-1-3-5-7-9-11/h8-9H,1-7H2","LEMKWEBKVMWZDU-UHFFFAOYSA-N" +"1437","O=CCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCC(=O)[R2]","184.279","184.14632988","2.52","13","0","2","0","10","34.14","C11H20O2","InChI=1S/C11H20O2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h10-11H,1-9H2","SQWWBKIIYGLKHE-UHFFFAOYSA-N" +"1438","O=CCCCCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCCCCC(=O)[R2]","254.414","254.2245802","5.22","18","0","2","0","15","34.14","C16H30O2","InChI=1S/C16H30O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h15-16H,1-14H2","SUERZLMUVNQECE-UHFFFAOYSA-N" +"1439","O=CCOCCOCC=O","[R1]C(=O)COCCOCC(=O)[R2]","146.142","146.0579088","-1.01","10","0","4","0","7","52.6","C6H10O4","InChI=1S/C6H10O4/c7-1-3-9-5-6-10-4-2-8/h1-2H,3-6H2","WMXAIPYZCCUWGW-UHFFFAOYSA-N" +"1440","O=CCOCCOCCOCC=O","[R1]C(=O)COCCOCCOCC(=O)[R2]","190.195","190.084123548","-1.16","13","0","5","0","10","61.83","C8H14O5","InChI=1S/C8H14O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h1-2H,3-8H2","QWCKYSJSASSVOR-UHFFFAOYSA-N" +"1441","CC(=O)NCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCNC(=O)C[R2]","276.333","276.168521868","-1.59","19","0","5","2","12","85.89","C12H24N2O5","InChI=1S/C12H24N2O5/c1-11(15)13-3-5-17-7-9-19-10-8-18-6-4-14-12(2)16/h3-10H2,1-2H3,(H,13,15)(H,14,16)","XUECOPFDLIRMMC-UHFFFAOYSA-N" +"1442","CC(=O)NCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCNC(=O)C[R2]","232.28","232.14230712","-1.44","16","0","4","2","9","76.66","C10H20N2O4","InChI=1S/C10H20N2O4/c1-9(13)11-3-5-15-7-8-16-6-4-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)","BFEOXSZBXGCZOJ-UHFFFAOYSA-N" +"1443","CC(=O)NCCOCCNC(C)=O","[R1]CC(=O)NCCOCCNC(=O)C[R2]","188.227","188.116092372","-1.29","13","0","3","2","6","67.43","C8H16N2O3","InChI=1S/C8H16N2O3/c1-7(11)9-3-5-13-6-4-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12)","IJSORYCHINCABL-UHFFFAOYSA-N" +"1444","CCOCCOCCC=O","[R1]CCOCCOCCC(=O)[R2]","146.186","146.094294308","-0.27","10","0","3","0","7","35.53","C7H14O3","InChI=1S/C7H14O3/c1-2-9-6-7-10-5-3-4-8/h4H,2-3,5-7H2,1H3","HMJYMPSQSRSWMR-UHFFFAOYSA-N" +"1445","CCOCCC=O","[R1]CCOCCC(=O)[R2]","102.133","102.06807956","-0.12","7","0","2","0","4","26.3","C5H10O2","InChI=1S/C5H10O2/c1-2-7-5-3-4-6/h4H,2-3,5H2,1H3","RKSGQXSDRYHVTM-UHFFFAOYSA-N" +"1446","CCOCCOCCOCCOCCC=O","[R1]CCOCCOCCOCCOCCC(=O)[R2]","234.292","234.146723804","-0.56","16","0","5","0","13","53.99","C11H22O5","InChI=1S/C11H22O5/c1-2-13-6-7-15-10-11-16-9-8-14-5-3-4-12/h4H,2-3,5-11H2,1H3","QNYDWCLUZIEJKP-UHFFFAOYSA-N" +"1447","CCOCCOCCOCCOCCOCCC=O","[R1]CCOCCOCCOCCOCCOCCC(=O)[R2]","278.345","278.172938552","-0.71","19","0","6","0","16","63.22","C13H26O6","InChI=1S/C13H26O6/c1-2-15-6-7-17-10-11-19-13-12-18-9-8-16-5-3-4-14/h4H,2-3,5-13H2,1H3","XYLCAEDVEIYMPO-UHFFFAOYSA-N" +"1448","CCOCCOCCOCCOCCOCCOCCC=O","[R1]CCOCCOCCOCCOCCOCCOCCC(=O)[R2]","322.398","322.1991533","-0.86","22","0","7","0","19","72.45","C15H30O7","InChI=1S/C15H30O7/c1-2-17-6-7-19-10-11-21-14-15-22-13-12-20-9-8-18-5-3-4-16/h4H,2-3,5-15H2,1H3","YAMDEEMOVZPPRF-UHFFFAOYSA-N" +"1449","CCCCCCCCC=O","[R1]CCCCCCCCC(=O)[R2]","142.242","142.135765196","3.26","10","0","1","0","7","17.07","C9H18O","InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3","GYHFUZHODSMOHU-UHFFFAOYSA-N" +"1450","CCCCCCCCCCC=O","[R1]CCCCCCCCCCC(=O)[R2]","170.296","170.167065324","4.34","12","0","1","0","9","17.07","C11H22O","InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3","KMPQYAYAQWNLME-UHFFFAOYSA-N" +"1451","CCCCCCCCCCCCC=O","[R1]CCCCCCCCCCCCC(=O)[R2]","198.35","198.198365452","5.43","14","0","1","0","11","17.07","C13H26O","InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3","BGEHHAVMRVXCGR-UHFFFAOYSA-N" +"1452","CCCCCCCCCCCCCCC=O","[R1]CCCCCCCCCCCCCCC(=O)[R2]","226.404","226.22966558","6.51","16","0","1","0","13","17.07","C15H30O","InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3","XGQJZNCFDLXSIJ-UHFFFAOYSA-N" +"1453","CCCOCCOCCOCCCN","[R1]NCCCOCCOCCOCCC[R2]","205.298","205.167793596","0.09","14","0","4","1","11","53.71","C10H23NO3","InChI=1S/C10H23NO3/c1-2-5-12-7-9-14-10-8-13-6-3-4-11/h2-11H2,1H3","SLYZGQVSYAQHRW-UHFFFAOYSA-N" +"1454","CCCCCCCN1CCCCC1","[R1]CCCCCCCN1CCC(CC1)[R2]","183.339","183.1986998","3.98","13","1","1","0","6","3.24","C12H25N","InChI=1S/C12H25N/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-12H2,1H3","PBCPROXTVFVOBC-UHFFFAOYSA-N" +"1455","CNC(=O)COCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCC(=O)NC[R2]","262.306","262.152871804","-1.56","18","0","5","2","11","85.89","C11H22N2O5","InChI=1S/C11H22N2O5/c1-10(14)13-3-4-16-5-6-17-7-8-18-9-11(15)12-2/h3-9H2,1-2H3,(H,12,15)(H,13,14)","DRSVIOAYQQTWLX-UHFFFAOYSA-N" +"1456","CCOCCOCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCOCCOCC[R2]","210.273","210.125594436","1.96","15","1","3","0","8","27.69","C12H18O3","InChI=1S/C12H18O3/c1-2-13-8-9-14-10-11-15-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3","VOLUQLBPFZVGEH-UHFFFAOYSA-N" +"1457","CCOCCOCCOCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCOCCOCCOCC[R2]","254.326","254.151809184","1.82","18","1","4","0","11","36.92","C14H22O4","InChI=1S/C14H22O4/c1-2-15-8-9-16-10-11-17-12-13-18-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3","BRZGDLWUKLYQCD-UHFFFAOYSA-N" +"1458","CCCCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCCCC[R2]","178.275","178.135765196","4.23","13","1","1","0","6","9.23","C12H18O","InChI=1S/C12H18O/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3","KNRQFACTBMDELK-UHFFFAOYSA-N" +"1459","CCCCCCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCCCCCC[R2]","206.329","206.167065324","5.31","15","1","1","0","8","9.23","C14H22O","InChI=1S/C14H22O/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3","ZPIRTVJRHUMMOI-UHFFFAOYSA-N" +"1460","CCCCCCCCCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCCCCCCCCC[R2]","234.383","234.198365452","6.39","17","1","1","0","10","9.23","C16H26O","InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-12-15-17-16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3","QECQLMGRLZYSEW-UHFFFAOYSA-N" +"1461","CCOCCOCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)COCCOCC[R2]","215.293","215.152143532","0.67","15","1","3","0","6","38.77","C11H21NO3","InChI=1S/C11H21NO3/c1-2-14-8-9-15-10-11(13)12-6-4-3-5-7-12/h2-10H2,1H3","VUOATZLRASIWQA-UHFFFAOYSA-N" +"1462","CCOCCOCCOCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)COCCOCCOCC[R2]","259.346","259.17835828","0.52","18","1","4","0","9","48","C13H25NO4","InChI=1S/C13H25NO4/c1-2-16-8-9-17-10-11-18-12-13(15)14-6-4-3-5-7-14/h2-12H2,1H3","BVRFRZCEBLTYBP-UHFFFAOYSA-N" +"1463","CCCCCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)CCCCC[R2]","183.295","183.162314292","2.48","13","1","1","0","4","20.31","C11H21NO","InChI=1S/C11H21NO/c1-2-3-5-8-11(13)12-9-6-4-7-10-12/h2-10H2,1H3","WQQIRPPFBDVVLP-UHFFFAOYSA-N" +"1464","CCCCCCCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)CCCCCCC[R2]","211.349","211.19361442","3.56","15","1","1","0","6","20.31","C13H25NO","InChI=1S/C13H25NO/c1-2-3-4-5-7-10-13(15)14-11-8-6-9-12-14/h2-12H2,1H3","TVGAYIIEYDXHNK-UHFFFAOYSA-N" +"1465","CCCCCCCCCC(=O)N1CCCCC1","[R1]C1CCN(CC1)C(=O)CCCCCCCCC[R2]","239.403","239.224914548","4.65","17","1","1","0","8","20.31","C15H29NO","InChI=1S/C15H29NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-14H2,1H3","PWSPQJILWCTPAW-UHFFFAOYSA-N" +"1466","O=C(C1=CC=C(C#CCOC2=CC=CC=C2)C=C1)N1CCNCC1","[R1]C1=CC=C(C=C1)OCC#CC2=CC=C(C=C2)C(=O)N3CCN(CC3)[R2]","320.392","320.15247788","2.59","24","3","3","1","3","41.57","C20H20N2O2","InChI=1S/C20H20N2O2/c23-20(22-14-12-21-13-15-22)18-10-8-17(9-11-18)5-4-16-24-19-6-2-1-3-7-19/h1-3,6-11,21H,12-16H2","LRRXTKGGUBGJLI-UHFFFAOYSA-N" +"1467","O=C(C1CCNCC1)N1CC[C@@H](OC2=CC=CC=C2)C1","[R1]C1=CC=C(C=C1)O[C@@H]2CCN(C2)C(=O)C3CCN(CC3)[R2]","274.364","274.168127944","1.61","20","3","3","1","3","41.57","C16H22N2O2","InChI=1S/C16H22N2O2/c19-16(13-6-9-17-10-7-13)18-11-8-15(12-18)20-14-4-2-1-3-5-14/h1-5,13,15,17H,6-12H2/t15-/m1/s1","FQJMUWAQAHWFMC-OAHLLOKOSA-N" +"1468","O=C(C1CCNCC1)N1CC[C@H](OC2=CC=CC=C2)C1","[R1]C1=CC=C(C=C1)O[C@H]2CCN(C2)C(=O)C3CCN(CC3)[R2]","274.364","274.168127944","1.61","20","3","3","1","3","41.57","C16H22N2O2","InChI=1S/C16H22N2O2/c19-16(13-6-9-17-10-7-13)18-11-8-15(12-18)20-14-4-2-1-3-5-14/h1-5,13,15,17H,6-12H2/t15-/m0/s1","FQJMUWAQAHWFMC-HNNXBMFYSA-N" +"1469","CCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCC[R2]","243.307","243.158291532","0.07","17","1","6","0","11","58.4","C11H21N3O3","InChI=1S/C11H21N3O3/c1-2-6-15-8-10-17-11-9-16-7-5-14-4-3-12-13-14/h3-4H,2,5-11H2,1H3","XDEMQBZXYDKQNH-UHFFFAOYSA-N" +"1470","CCCCCCCCNC=O","[R1]C(=O)NCCCCCCCC[R2]","157.257","157.146664228","3.56","11","0","1","1","8","29.1","C9H19NO","InChI=1S/C9H19NO/c1-2-3-4-5-6-7-8-10-9-11/h9H,2-8H2,1H3,(H,10,11)","ZBWPKQRQZDZVSF-UHFFFAOYSA-N" +"1471","CCCCCCCCCCCNC=O","[R1]C(=O)NCCCCCCCCCCC[R2]","199.338","199.19361442","5.18","14","0","1","1","11","29.1","C12H25NO","InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-13-12-14/h12H,2-11H2,1H3,(H,13,14)","SIMTXFOEYKYLRD-UHFFFAOYSA-N" +"1472","CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCC[R2]","409.52","409.267567208","-0.66","28","0","8","1","23","93.71","C19H39NO8","InChI=1S/C19H39NO8/c1-3-19(21)20-5-6-23-9-10-25-13-14-27-17-18-28-16-15-26-12-11-24-8-7-22-4-2/h3-18H2,1-2H3,(H,20,21)","ZJSDLLRSPUDBCH-UHFFFAOYSA-N" +"1473","CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","585.732","585.3724262","-1.25","40","0","12","1","35","130.63","C27H55NO12","InChI=1S/C27H55NO12/c1-3-27(29)28-5-6-31-9-10-33-13-14-35-17-18-37-21-22-39-25-26-40-24-23-38-20-19-36-16-15-34-12-11-32-8-7-30-4-2/h3-26H2,1-2H3,(H,28,29)","IDCIBQWHZGOYAP-UHFFFAOYSA-N" +"1474","CCC(=O)NCCOCCOCCO","[R1]CCC(=O)NCCOCCOCCO[R2]","205.254","205.131408088","-0.97","14","0","4","2","9","67.79","C9H19NO4","InChI=1S/C9H19NO4/c1-2-9(12)10-3-5-13-7-8-14-6-4-11/h11H,2-8H2,1H3,(H,10,12)","UABBJPGPIYYHGA-UHFFFAOYSA-N" +"1475","CCC(=O)NCCOCCOCCOCCOCCO","[R1]CCC(=O)NCCOCCOCCOCCOCCO[R2]","293.36","293.183837584","-1.26","20","0","6","2","15","86.25","C13H27NO6","InChI=1S/C13H27NO6/c1-2-13(16)14-3-5-17-7-9-19-11-12-20-10-8-18-6-4-15/h15H,2-12H2,1H3,(H,14,16)","VMGKROGENZQUQD-UHFFFAOYSA-N" +"1476","CCC(=O)NCCCCCO","[R1]CCC(=O)NCCCCCO[R2]","159.229","159.125928784","0.4","11","0","2","2","6","49.33","C8H17NO2","InChI=1S/C8H17NO2/c1-2-8(11)9-6-4-3-5-7-10/h10H,2-7H2,1H3,(H,9,11)","XLDJCWVDWBGJSZ-UHFFFAOYSA-N" +"1477","CCC(=O)NCCCCCCO","[R1]CCC(=O)NCCCCCCO[R2]","173.256","173.141578848","0.76","12","0","2","2","7","49.33","C9H19NO2","InChI=1S/C9H19NO2/c1-2-9(12)10-7-5-3-4-6-8-11/h11H,2-8H2,1H3,(H,10,12)","LXPRXOIXRHBOIR-UHFFFAOYSA-N" +"1478","CCOCCOCCOCCOCCOCCOCCNC(=O)CC","[R1]CCC(=O)NCCOCCOCCOCCOCCOCCOCC[R2]","365.467","365.24135246","-0.51","25","0","7","1","20","84.48","C17H35NO7","InChI=1S/C17H35NO7/c1-3-17(19)18-5-6-21-9-10-23-13-14-25-16-15-24-12-11-22-8-7-20-4-2/h3-16H2,1-2H3,(H,18,19)","RLBZSWBTZUSAPN-UHFFFAOYSA-N" +"1479","COCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCOC[R2]","251.323","251.1732729","-1.45","17","0","6","1","14","72.17","C11H25NO5","InChI=1S/C11H25NO5/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h2-12H2,1H3","WGQYVGMCDPUCEJ-UHFFFAOYSA-N" +"1480","COCCOCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCOCCOC[R2]","295.376","295.199487648","-1.6","20","0","7","1","17","81.4","C13H29NO6","InChI=1S/C13H29NO6/c1-15-4-5-17-8-9-19-12-13-20-11-10-18-7-6-16-3-2-14/h2-14H2,1H3","JDTWBXXBTWYNAT-UHFFFAOYSA-N" +"1481","NCCOCCOCCOCCOCCOCC=O","[R1]NCCOCCOCCOCCOCCOCC(=O)[R2]","279.333","279.16818752","-1.92","19","0","7","1","16","89.24","C12H25NO6","InChI=1S/C12H25NO6/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h2H,1,3-13H2","PSAYHNKSSDKZJT-UHFFFAOYSA-N" +"1482","CCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCC[R2]","170.256","170.141913196","0.36","12","1","2","0","2","23.55","C9H18N2O","InChI=1S/C9H18N2O/c1-3-4-9(12)11-7-5-10(2)6-8-11/h3-8H2,1-2H3","KZGIXRKCQDHVIX-UHFFFAOYSA-N" +"1483","CCCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCCC[R2]","184.283","184.15756326","0.9","13","1","2","0","3","23.55","C10H20N2O","InChI=1S/C10H20N2O/c1-3-4-5-10(13)12-8-6-11(2)7-9-12/h3-9H2,1-2H3","JDNGEKSTTQZLHP-UHFFFAOYSA-N" +"1484","CCCCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCCCC[R2]","198.31","198.173213324","1.45","14","1","2","0","4","23.55","C11H22N2O","InChI=1S/C11H22N2O/c1-3-4-5-6-11(14)13-9-7-12(2)8-10-13/h3-10H2,1-2H3","TUBDWOUHWWRXLI-UHFFFAOYSA-N" +"1485","CCCCCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCCCCC[R2]","212.337","212.188863388","1.99","15","1","2","0","5","23.55","C12H24N2O","InChI=1S/C12H24N2O/c1-3-4-5-6-7-12(15)14-10-8-13(2)9-11-14/h3-11H2,1-2H3","LIJPNRGJBFZFFR-UHFFFAOYSA-N" +"1486","CCCCCCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCCCCCC[R2]","226.364","226.204513452","2.53","16","1","2","0","6","23.55","C13H26N2O","InChI=1S/C13H26N2O/c1-3-4-5-6-7-8-13(16)15-11-9-14(2)10-12-15/h3-12H2,1-2H3","QXHNMHHWHZVDMC-UHFFFAOYSA-N" +"1487","CCCCCCCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCCCCCCC[R2]","240.391","240.220163516","3.07","17","1","2","0","7","23.55","C14H28N2O","InChI=1S/C14H28N2O/c1-3-4-5-6-7-8-9-14(17)16-12-10-15(2)11-13-16/h3-13H2,1-2H3","FBLSADHLDNQWGN-UHFFFAOYSA-N" +"1488","CCCCCCCCCC(=O)N1CCN(C)CC1","[R1]CN1CCN(CC1)C(=O)CCCCCCCCC[R2]","254.418","254.23581358","3.61","18","1","2","0","8","23.55","C15H30N2O","InChI=1S/C15H30N2O/c1-3-4-5-6-7-8-9-10-15(18)17-13-11-16(2)12-14-17/h3-14H2,1-2H3","CJDQMVCGMMYXHJ-UHFFFAOYSA-N" +"1489","CCCCCNC=O","[R1]CCCCCNC(=O)[R2]","115.176","115.099714036","1.94","8","0","1","1","5","29.1","C6H13NO","InChI=1S/C6H13NO/c1-2-3-4-5-7-6-8/h6H,2-5H2,1H3,(H,7,8)","UBKOTQBYKQFINX-UHFFFAOYSA-N" +"1490","OCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CO[R2]","108.14","108.057514876","1.04","8","1","1","1","1","20.23","C7H8O","InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","WVDDGKGOMKODPV-UHFFFAOYSA-N" +"1491","CCCOCCOCCOCCCNC(C)=O","[R1]CCCOCCOCCOCCCNC(=O)C[R2]","247.335","247.17835828","0.35","17","0","4","1","12","56.79","C12H25NO4","InChI=1S/C12H25NO4/c1-3-6-15-8-10-17-11-9-16-7-4-5-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","FCOSMYXPOFLRFY-UHFFFAOYSA-N" +"1492","CCNC(=O)CCOCCOCC","[R1]CCNC(=O)CCOCCOCC[R2]","189.255","189.136493468","-0.09","13","0","3","1","8","47.56","C9H19NO3","InChI=1S/C9H19NO3/c1-3-10-9(11)5-6-13-8-7-12-4-2/h3-8H2,1-2H3,(H,10,11)","CTXQBBHXJGXEDG-UHFFFAOYSA-N" +"1493","CCNC(=O)CCOCCOCCOCC","[R1]CCNC(=O)CCOCCOCCOCC[R2]","233.308","233.162708216","-0.23","16","0","4","1","11","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-3-12-11(13)5-6-15-9-10-16-8-7-14-4-2/h3-10H2,1-2H3,(H,12,13)","ICQGCPXKSFJHNM-UHFFFAOYSA-N" +"1494","CCNC(=O)CCOCCOCCOCCOCC","[R1]CCNC(=O)CCOCCOCCOCCOCC[R2]","277.361","277.188922964","-0.38","19","0","5","1","14","66.02","C13H27NO5","InChI=1S/C13H27NO5/c1-3-14-13(15)5-6-17-9-10-19-12-11-18-8-7-16-4-2/h3-12H2,1-2H3,(H,14,15)","AXBGCWYUTZNHJG-UHFFFAOYSA-N" +"1495","CCNC(=O)CCOCCOCCOCCOCCOCC","[R1]CCNC(=O)CCOCCOCCOCCOCCOCC[R2]","321.414","321.215137712","-0.53","22","0","6","1","17","75.25","C15H31NO6","InChI=1S/C15H31NO6/c1-3-16-15(17)5-6-19-9-10-21-13-14-22-12-11-20-8-7-18-4-2/h3-14H2,1-2H3,(H,16,17)","FAEGTEMRYADLQP-UHFFFAOYSA-N" +"1496","CCCCCCCCCC(=O)NCC","[R1]CCNC(=O)CCCCCCCCC[R2]","199.338","199.19361442","3.98","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-5-6-7-8-9-10-11-12(14)13-4-2/h3-11H2,1-2H3,(H,13,14)","VXUAXBGDCYWTME-UHFFFAOYSA-N" +"1497","CNC=O","[R1]C(=O)NC[R2]","59.068","59.03711378","0.14","4","0","1","1","1","29.1","C2H5NO","InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)","ATHHXGZTWNVVOU-UHFFFAOYSA-N" +"1498","CC(=O)NCCOCCN","[R1]NCCOCCNC(=O)C[R2]","146.19","146.105527688","-1.55","10","0","3","2","5","64.35","C6H14N2O2","InChI=1S/C6H14N2O2/c1-6(9)8-3-5-10-4-2-7/h2-5,7H2,1H3,(H,8,9)","FTRPSIHVAGFJMU-UHFFFAOYSA-N" +"1499","CC(=O)NCCCCCN","[R1]NCCCCCNC(=O)C[R2]","144.218","144.126263132","-0.33","10","0","2","2","5","55.12","C7H16N2O","InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)","RMOIHHAKNOFHOE-UHFFFAOYSA-N" +"1500","CC(=O)NCCOCCOCCOCCN","[R1]NCCOCCOCCOCCNC(=O)C[R2]","234.296","234.157957184","-1.84","16","0","5","2","11","82.81","C10H22N2O4","InChI=1S/C10H22N2O4/c1-10(13)12-3-5-15-7-9-16-8-6-14-4-2-11/h2-9,11H2,1H3,(H,12,13)","XGZGUFMIIFCEPB-UHFFFAOYSA-N" +"1501","CC(=O)NCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCNC(=O)C[R2]","278.349","278.184171932","-1.99","19","0","6","2","14","92.04","C12H26N2O5","InChI=1S/C12H26N2O5/c1-12(15)14-3-5-17-7-9-19-11-10-18-8-6-16-4-2-13/h2-11,13H2,1H3,(H,14,15)","HGWFPUKHDRKULG-UHFFFAOYSA-N" +"1502","CCCCCNC(=O)CCCC","[R1]CCCC(=O)NCCCC[R2]","171.284","171.162314292","2.7","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-5-7-9-11-10(12)8-6-4-2/h3-9H2,1-2H3,(H,11,12)","VRJGSJUEIPBQIS-UHFFFAOYSA-N" +"1503","CCCCCCCCCNC(=O)CCCC","[R1]CCCC(=O)NCCCCCCCC[R2]","227.392","227.224914548","4.87","16","0","1","1","11","29.1","C14H29NO","InChI=1S/C14H29NO/c1-3-5-7-8-9-10-11-13-15-14(16)12-6-4-2/h3-13H2,1-2H3,(H,15,16)","GOMQAPPROMGMME-UHFFFAOYSA-N" +"1504","CCCCC(=O)NCCOCCOCCOCCOCC","[R1]CCCC(=O)NCCOCCOCCOCCOC[R2]","305.415","305.220223092","0.69","21","0","5","1","16","66.02","C15H31NO5","InChI=1S/C15H31NO5/c1-3-5-6-15(17)16-7-8-19-11-12-21-14-13-20-10-9-18-4-2/h3-14H2,1-2H3,(H,16,17)","AQKDOPAYKQCGSG-UHFFFAOYSA-N" +"1505","CCCCC(=O)NCCOCCOCCOCCOCCOCC","[R1]CCCC(=O)NCCOCCOCCOCCOCCOC[R2]","349.468","349.24643784","0.54","24","0","6","1","19","75.25","C17H35NO6","InChI=1S/C17H35NO6/c1-3-5-6-17(19)18-7-8-21-11-12-23-15-16-24-14-13-22-10-9-20-4-2/h3-16H2,1-2H3,(H,18,19)","HHTNTGCSPWQHCR-UHFFFAOYSA-N" +"1506","CCCCCCCCCCNC(=O)CCCC","[R1]CCCC(=O)NCCCCCCCCC[R2]","241.419","241.240564612","5.41","17","0","1","1","12","29.1","C15H31NO","InChI=1S/C15H31NO/c1-3-5-7-8-9-10-11-12-14-16-15(17)13-6-4-2/h3-14H2,1-2H3,(H,16,17)","ZLQPWDWOYAYCIV-UHFFFAOYSA-N" +"1507","CCCCCCCN1CCN(C(=O)CCCC)CC1","[R1]CCCC(=O)N1CCN(CC1)CCCCCC[R2]","268.445","268.251463644","3.78","19","1","2","0","9","23.55","C16H32N2O","InChI=1S/C16H32N2O/c1-3-5-7-8-9-11-17-12-14-18(15-13-17)16(19)10-6-4-2/h3-15H2,1-2H3","ANMRFUOTZRZQRO-UHFFFAOYSA-N" +"1508","CCCCCCCCN1CCN(C(=O)CCCC)CC1","[R1]CCCC(=O)N1CCN(CC1)CCCCCCC[R2]","282.472","282.267113708","4.32","20","1","2","0","10","23.55","C17H34N2O","InChI=1S/C17H34N2O/c1-3-5-7-8-9-10-12-18-13-15-19(16-14-18)17(20)11-6-4-2/h3-16H2,1-2H3","WMFPYPAIIXHHBG-UHFFFAOYSA-N" +"1509","CCCCCCCCCN1CCN(C(=O)CCCC)CC1","[R1]CCCC(=O)N1CCN(CC1)CCCCCCCC[R2]","296.499","296.282763772","4.86","21","1","2","0","11","23.55","C18H36N2O","InChI=1S/C18H36N2O/c1-3-5-7-8-9-10-11-13-19-14-16-20(17-15-19)18(21)12-6-4-2/h3-17H2,1-2H3","DAMJZZJBXIUEES-UHFFFAOYSA-N" +"1510","CCCCCCCCCCN1CCN(C(=O)CCCC)CC1","[R1]CCCCC(=O)N1CCN(CC1)CCCCCCCCCC[R2]","310.526","310.298413836","5.4","22","1","2","0","12","23.55","C19H38N2O","InChI=1S/C19H38N2O/c1-3-5-7-8-9-10-11-12-14-20-15-17-21(18-16-20)19(22)13-6-4-2/h3-18H2,1-2H3","UUOVTBGLYRBHCL-UHFFFAOYSA-N" +"1511","CCOCCOCCOCCNC(=O)CO","[R1]COCCOCCOCCNC(=O)CO[R2]","235.28","235.141972772","-1.56","16","0","5","2","11","77.02","C10H21NO5","InChI=1S/C10H21NO5/c1-2-14-5-6-16-8-7-15-4-3-11-10(13)9-12/h12H,2-9H2,1H3,(H,11,13)","HQTQBLVLNRHRPZ-UHFFFAOYSA-N" +"1512","CCOCCOCCOCCOCCNC(=O)CO","[R1]COCCOCCOCCOCCNC(=O)CO[R2]","279.333","279.16818752","-1.34","19","0","6","2","14","86.25","C12H25NO6","InChI=1S/C12H25NO6/c1-2-16-5-6-18-9-10-19-8-7-17-4-3-13-12(15)11-14/h14H,2-11H2,1H3,(H,13,15)","NUHSPVQXOVPPHQ-UHFFFAOYSA-N" +"1513","OCCCCO","[R1]OCCCCO[R2]","90.122","90.06807956","-0.43","6","0","2","2","3","40.46","C4H10O2","InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2","WERYXYBDKMZEQL-UHFFFAOYSA-N" +"1514","OCCCCCCO","[R1]OCCCCCCO[R2]","118.176","118.099379688","0.29","8","0","2","2","5","40.46","C6H14O2","InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2","XXMIOPMDWAUFGU-UHFFFAOYSA-N" +"1515","OCCCCCCCCO","[R1]OCCCCCCCCO[R2]","146.23","146.130679816","1.37","10","0","2","2","7","40.46","C8H18O2","InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2","OEIJHBUUFURJLI-UHFFFAOYSA-N" +"1516","CNCCN(C)CCCCCCO","[R1]OCCCCCCN(C)CCN([R2])C","188.315","188.188863388","0.58","13","0","3","2","9","35.5","C10H24N2O","InChI=1S/C10H24N2O/c1-11-7-9-12(2)8-5-3-4-6-10-13/h11,13H,3-10H2,1-2H3","JQCQIELAQNFSLP-UHFFFAOYSA-N" +"1517","CCOCCOCCOCCC(N)=O","[R1]CCOCCOCCOCCC(=O)N[R2]","205.254","205.131408088","-1","14","0","4","1","10","70.78","C9H19NO4","InChI=1S/C9H19NO4/c1-2-12-5-6-14-8-7-13-4-3-9(10)11/h2-8H2,1H3,(H2,10,11)","KBGHTAXKKMRSJX-UHFFFAOYSA-N" +"1518","CCOCCOCCOCCC(=O)N(C)CCNC","[R1]CCOCCOCCOCCC(=O)N(C)CCN([R2])C","276.377","276.204907376","-0.85","19","0","5","1","13","60.03","C13H28N2O4","InChI=1S/C13H28N2O4/c1-4-17-9-10-19-12-11-18-8-5-13(16)15(3)7-6-14-2/h14H,4-12H2,1-3H3","SQWDVAVRAHZFBK-UHFFFAOYSA-N" +"1519","COCCCCCCO","[R1]COCCCCCCO[R2]","132.203","132.115029752","0.82","9","0","2","1","6","29.46","C7H16O2","InChI=1S/C7H16O2/c1-9-7-5-3-2-4-6-8/h8H,2-7H2,1H3","CROLBRYGLOVQCD-UHFFFAOYSA-N" +"1520","CCOCCCCCCO","[R1]CCOCCCCCCO[R2]","146.23","146.130679816","1.19","10","0","2","1","7","29.46","C8H18O2","InChI=1S/C8H18O2/c1-2-10-8-6-4-3-5-7-9/h9H,2-8H2,1H3","GTAZGFNDWFFGKW-UHFFFAOYSA-N" +"1521","CCC(=O)N(C)CCNC","[R1]CCC(=O)N(C)CCN([R2])C","144.218","144.126263132","-0.24","10","0","2","1","4","32.34","C7H16N2O","InChI=1S/C7H16N2O/c1-4-7(10)9(3)6-5-8-2/h8H,4-6H2,1-3H3","AUCZYUIGCSQWJJ-UHFFFAOYSA-N" +"1522","CCC(=O)NCCCC(N)=O","[R1]CCC(=O)NCCCC(=O)N[R2]","158.201","158.105527688","-0.78","11","0","2","2","5","72.19","C7H14N2O2","InChI=1S/C7H14N2O2/c1-2-7(11)9-5-3-4-6(8)10/h2-5H2,1H3,(H2,8,10)(H,9,11)","IAMXXQKNVDBOTC-UHFFFAOYSA-N" +"1523","CCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCC[R2]","125.175","125.095297352","0.92","9","1","3","0","2","30.71","C6H11N3","InChI=1S/C6H11N3/c1-3-4-9-5-6(2)7-8-9/h5H,3-4H2,1-2H3","ZXLSJRXUAOMZTI-UHFFFAOYSA-N" +"1524","CCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CC[R2]","111.148","111.079647288","0.39","8","1","3","0","1","30.71","C5H9N3","InChI=1S/C5H9N3/c1-3-8-4-5(2)6-7-8/h4H,3H2,1-2H3","MJIOJWXRXDWUBV-UHFFFAOYSA-N" +"1525","CCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCC[R2]","139.202","139.110947416","1.35","10","1","3","0","3","30.71","C7H13N3","InChI=1S/C7H13N3/c1-3-5-10-6-7(4-2)8-9-10/h6H,3-5H2,1-2H3","WUCYJZLMCVRBSQ-UHFFFAOYSA-N" +"1526","CCCCCNC(=O)COC1=C(OC)C=C(N)C=C1OC","[R1]CCCCCNC(=O)COC1=C(C=C(C=C1OC)N[R2])OC","296.367","296.173607248","2.29","21","1","5","2","9","82.81","C15H24N2O4","InChI=1S/C15H24N2O4/c1-4-5-6-7-17-14(18)10-21-15-12(19-2)8-11(16)9-13(15)20-3/h8-9H,4-7,10,16H2,1-3H3,(H,17,18)","BZMLQLKADRETGC-UHFFFAOYSA-N" +"1527","CCCOC1=CC=C(CNC(=O)CO)C=C1","[R1]OCC(=O)NCC1=CC=C(C=C1)OCCC[R2]","223.272","223.120843404","1.25","16","1","3","2","6","58.56","C12H17NO3","InChI=1S/C12H17NO3/c1-2-7-16-11-5-3-10(4-6-11)8-13-12(15)9-14/h3-6,14H,2,7-9H2,1H3,(H,13,15)","HEYOAGXSAHGAMC-UHFFFAOYSA-N" +"1528","CCCOC1=CC=C(CCNC(=O)CO)C=C1","[R1]OCC(=O)NCCC1=CC=C(C=C1)OCCC[R2]","237.299","237.136493468","1.71","17","1","3","2","7","58.56","C13H19NO3","InChI=1S/C13H19NO3/c1-2-9-17-12-5-3-11(4-6-12)7-8-14-13(16)10-15/h3-6,15H,2,7-10H2,1H3,(H,14,16)","IGESEQLZUCGUEW-UHFFFAOYSA-N" +"1529","CCCCOC1=CC=C(CCNC(=O)CO)C=C1","[R1]OCC(=O)NCCC1=CC=C(C=C1)OCCCC[R2]","251.326","251.152143532","2.07","18","1","3","2","8","58.56","C14H21NO3","InChI=1S/C14H21NO3/c1-2-3-10-18-13-6-4-12(5-7-13)8-9-15-14(17)11-16/h4-7,16H,2-3,8-11H2,1H3,(H,15,17)","ASVMFIYARYRVTB-UHFFFAOYSA-N" +"1530","CCCCCOC1=CC=C(CCNC(=O)CO)C=C1","[R1]OCC(=O)NCCC1=CC=C(C=C1)OCCCCC[R2]","265.353","265.167793596","2.61","19","1","3","2","9","58.56","C15H23NO3","InChI=1S/C15H23NO3/c1-2-3-4-11-19-14-7-5-13(6-8-14)9-10-16-15(18)12-17/h5-8,17H,2-4,9-12H2,1H3,(H,16,18)","UQUUVWQYZLKELE-UHFFFAOYSA-N" +"1531","CCCCCCOC1=CC=C(CCNC(=O)CO)C=C1","[R1]OCC(=O)NCCC1=CC=C(C=C1)OCCCCCC[R2]","279.38","279.18344366","3.15","20","1","3","2","10","58.56","C16H25NO3","InChI=1S/C16H25NO3/c1-2-3-4-5-12-20-15-8-6-14(7-9-15)10-11-17-16(19)13-18/h6-9,18H,2-5,10-13H2,1H3,(H,17,19)","SFTHPMDDDGGSLL-UHFFFAOYSA-N" +"1532","CN1CCN(CC2CCN(C(=O)CO)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCN(CC2)C[R2]","255.362","255.19467704","-0.34","18","2","4","1","3","47.02","C13H25N3O2","InChI=1S/C13H25N3O2/c1-14-6-8-15(9-7-14)10-12-2-4-16(5-3-12)13(18)11-17/h12,17H,2-11H2,1H3","YOTKFIDDLJIKAJ-UHFFFAOYSA-N" +"1533","CN1CCN(CC2CCN(CC3CCN(C(=O)CO)CC3)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCC(CC2)CN3CCN(CC3)C[R2]","352.523","352.283826392","0.45","25","3","5","1","5","50.26","C19H36N4O2","InChI=1S/C19H36N4O2/c1-20-10-12-22(13-11-20)15-17-2-6-21(7-3-17)14-18-4-8-23(9-5-18)19(25)16-24/h17-18,24H,2-16H2,1H3","CIJMBBZUHFYLIB-UHFFFAOYSA-N" +"1534","CN1CCN(CC2CCN(CC3CCN(C=O)CC3)CC2)CC1","[R1]C(=O)N1CCC(CC1)CN2CCC(CC2)CN3CCN(CC3)C[R2]","322.497","322.273261708","1.66","23","3","4","0","5","30.03","C18H34N4O","InChI=1S/C18H34N4O/c1-19-10-12-21(13-11-19)15-17-2-6-20(7-3-17)14-18-4-8-22(16-23)9-5-18/h16-18H,2-15H2,1H3","UPSDAOGZPQAMHL-UHFFFAOYSA-N" +"1535","CC(=O)N1CCC(CN2CCC(CN3CCN(C)CC3)CC2)CC1","[R1]CC(=O)N1CCC(CC1)CN2CCC(CC2)CN3CCN(CC3)C[R2]","336.524","336.288911772","1.1","24","3","4","0","4","30.03","C19H36N4O","InChI=1S/C19H36N4O/c1-17(24)23-9-5-19(6-10-23)15-21-7-3-18(4-8-21)16-22-13-11-20(2)12-14-22/h18-19H,3-16H2,1-2H3","PGJQISNQNVPDRP-UHFFFAOYSA-N" +"1536","CCC(=O)N1CCC(CN2CCC(CN3CCN(C)CC3)CC2)CC1","[R1]CCC(=O)N1CCC(CC1)CN2CCC(CC2)CN3CCN(CC3)C[R2]","350.551","350.304561836","1.57","25","3","4","0","5","30.03","C20H38N4O","InChI=1S/C20H38N4O/c1-3-20(25)24-10-6-19(7-11-24)16-22-8-4-18(5-9-22)17-23-14-12-21(2)13-15-23/h18-19H,3-17H2,1-2H3","VEDIJJAIHXGZTM-UHFFFAOYSA-N" +"1537","O=CCCCCNC(=O)CO","[R1]OCC(=O)NCCCCC(=O)[R2]","159.185","159.089543276","-0.96","11","0","3","2","6","66.4","C7H13NO3","InChI=1S/C7H13NO3/c9-5-3-1-2-4-8-7(11)6-10/h5,10H,1-4,6H2,(H,8,11)","IVIZOKCONYVIRG-UHFFFAOYSA-N" +"1538","CC1CCNCC1","[R1]N1CCC(CC1)C[R2]","99.177","99.104799416","1.08","7","1","1","1","0","12.03","C6H13N","InChI=1S/C6H13N/c1-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3","UZOFELREXGAFOI-UHFFFAOYSA-N" +"1539","CCC1CCNCC1","[R1]N1CCC(CC1)CC[R2]","113.204","113.12044948","1.62","8","1","1","1","1","12.03","C7H15N","InChI=1S/C7H15N/c1-2-7-3-5-8-6-4-7/h7-8H,2-6H2,1H3","KWHPWBXOLZTZMJ-UHFFFAOYSA-N" +"1540","C1CNC1","[R1]N1CC(C1)[R2]","57.096","57.057849224","-0.07","4","1","1","1","0","12.03","C3H7N","InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2","HONIICLYMWZJFZ-UHFFFAOYSA-N" +"1541","CC1CNC1","[R1]N1CC(C1)C[R2]","71.123","71.073499288","0.36","5","1","1","1","0","12.03","C4H9N","InChI=1S/C4H9N/c1-4-2-5-3-4/h4-5H,2-3H2,1H3","HTHMVKNHGOVITA-UHFFFAOYSA-N" +"1542","CC1(F)CCNCC1","[R1]N1CCC(CC1)(C[R2])F","117.167","117.095377604","0.88","8","1","1","1","0","12.03","C6H12FN","InChI=1S/C6H12FN/c1-6(7)2-4-8-5-3-6/h8H,2-5H2,1H3","JLXVITLYWGUPQP-UHFFFAOYSA-N" +"1543","COC1(C)CCNCC1","[R1]N1CCC(CC1)(C[R2])OC","129.203","129.1153641","0.39","9","1","2","1","1","21.26","C7H15NO","InChI=1S/C7H15NO/c1-7(9-2)3-5-8-6-4-7/h8H,3-6H2,1-2H3","NHVNKCKANZAOOC-UHFFFAOYSA-N" +"1544","CC1(C)CCNCC1","[R1]N1CCC(CC1)(C)C[R2]","113.204","113.12044948","1.47","8","1","1","1","0","12.03","C7H15N","InChI=1S/C7H15N/c1-7(2)3-5-8-6-4-7/h8H,3-6H2,1-2H3","IECMOFZIMWVOAS-UHFFFAOYSA-N" +"1545","CC1(O)CCNCC1","[R1]N1CCC(CC1)(C[R2])O","115.176","115.099714036","-0.15","8","1","2","2","0","32.26","C6H13NO","InChI=1S/C6H13NO/c1-6(8)2-4-7-5-3-6/h7-8H,2-5H2,1H3","CXBLQEIODBBSQD-UHFFFAOYSA-N" +"1546","O=CCCCCCCCO","[R1]C(=O)CCCCCCCO[R2]","144.214","144.115029752","1.13","10","0","2","1","7","37.3","C8H16O2","InChI=1S/C8H16O2/c9-7-5-3-1-2-4-6-8-10/h7,10H,1-6,8H2","KXUYLUMVUPFPKD-UHFFFAOYSA-N" +"1547","O=CCCCCCCCCCO","[R1]C(=O)CCCCCCCCCO[R2]","172.268","172.14632988","2.21","12","0","2","1","9","37.3","C10H20O2","InChI=1S/C10H20O2/c11-9-7-5-3-1-2-4-6-8-10-12/h9,12H,1-8,10H2","DCZAVTGNGIDZGP-UHFFFAOYSA-N" +"1548","NCC=O","[R1]C(=O)CN[R2]","59.068","59.03711378","-1.18","4","0","2","1","1","43.09","C2H5NO","InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2","LYIIBVSRGJSHAV-UHFFFAOYSA-N" +"1549","CC1CCNCC1","[R1]CC1CCN(CC1)[R2]","99.177","99.104799416","1.08","7","1","1","1","0","12.03","C6H13N","InChI=1S/C6H13N/c1-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3","UZOFELREXGAFOI-UHFFFAOYSA-N" +"1550","O=CC1CCNCC1","[R1]C(=O)C1CCN(CC1)[R2]","113.16","113.084063972","-0.25","8","1","2","1","1","29.1","C6H11NO","InChI=1S/C6H11NO/c8-5-6-1-3-7-4-2-6/h5-7H,1-4H2","HRVXPXCISZSDCC-UHFFFAOYSA-N" +"1551","CCC1CCNCC1","[R1]CCC1CCN(CC1)[R2]","113.204","113.12044948","1.62","8","1","1","1","1","12.03","C7H15N","InChI=1S/C7H15N/c1-2-7-3-5-8-6-4-7/h7-8H,2-6H2,1H3","KWHPWBXOLZTZMJ-UHFFFAOYSA-N" +"1552","NCC1CCN(C(=O)CO)CC1","[R1]NCC1CCN(CC1)C(=O)CO[R2]","172.228","172.121177752","-1.13","12","1","3","2","2","66.56","C8H16N2O2","InChI=1S/C8H16N2O2/c9-5-7-1-3-10(4-2-7)8(12)6-11/h7,11H,1-6,9H2","BLCJIPFIZZVKER-UHFFFAOYSA-N" +"1553","NCCCCCCCCCCCNC(=O)CO","[R1]NCCCCCCCCCCCNC(=O)CO[R2]","244.379","244.215078136","2.08","17","0","3","3","12","75.35","C13H28N2O2","InChI=1S/C13H28N2O2/c14-10-8-6-4-2-1-3-5-7-9-11-15-13(17)12-16/h16H,1-12,14H2,(H,15,17)","SCFAJBDGRMFJAS-UHFFFAOYSA-N" +"1554","NC1CCN(C(=O)CO)CC1","[R1]NC1CCN(CC1)C(=O)CO[R2]","158.201","158.105527688","-1.32","11","1","3","2","1","66.56","C7H14N2O2","InChI=1S/C7H14N2O2/c8-6-1-3-9(4-2-6)7(11)5-10/h6,10H,1-5,8H2","XOMJXGKEJVCZEO-UHFFFAOYSA-N" +"1555","CCCC1CCNCC1","[R1]N1CCC(CC1)CCC[R2]","127.231","127.136099544","2.16","9","1","1","1","2","12.03","C8H17N","InChI=1S/C8H17N/c1-2-3-8-4-6-9-7-5-8/h8-9H,2-7H2,1H3","RQGBFVLTFYRYKB-UHFFFAOYSA-N" +"1556","CCCCC1CCNCC1","[R1]N1CCC(CC1)CCCC[R2]","141.258","141.151749608","2.7","10","1","1","1","3","12.03","C9H19N","InChI=1S/C9H19N/c1-2-3-4-9-5-7-10-8-6-9/h9-10H,2-8H2,1H3","XIQSPCJCAJVNJL-UHFFFAOYSA-N" +"1557","CCCCCC1CCNCC1","[R1]N1CCC(CC1)CCCCC[R2]","155.285","155.167399672","3.24","11","1","1","1","4","12.03","C10H21N","InChI=1S/C10H21N/c1-2-3-4-5-10-6-8-11-9-7-10/h10-11H,2-9H2,1H3","DYRMDAAWELEIMQ-UHFFFAOYSA-N" +"1558","CCCCCCC1CCNCC1","[R1]N1CCC(CC1)CCCCCC[R2]","169.312","169.183049736","3.79","12","1","1","1","5","12.03","C11H23N","InChI=1S/C11H23N/c1-2-3-4-5-6-11-7-9-12-10-8-11/h11-12H,2-10H2,1H3","GVMFCPOAYNENIB-UHFFFAOYSA-N" +"1559","C1CN(CC2CCNCC2)C1","[R1]N1CCC(CC1)CN2CC(C2)[R2]","154.257","154.146998576","0.71","11","2","2","1","2","15.27","C9H18N2","InChI=1S/C9H18N2/c1-6-11(7-1)8-9-2-4-10-5-3-9/h9-10H,1-8H2","BOZQIJLZVVMGFR-UHFFFAOYSA-N" +"1560","CC1CN(CC2CCNCC2)C1","[R1]N1CCC(CC1)CN2CC(C2)C[R2]","168.284","168.16264864","1.15","12","2","2","1","2","15.27","C10H20N2","InChI=1S/C10H20N2/c1-9-6-12(7-9)8-10-2-4-11-5-3-10/h9-11H,2-8H2,1H3","ZJBAFOVJYGSEDI-UHFFFAOYSA-N" +"1561","C1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCC(CC2)[R2]","182.311","182.178298704","1.42","13","2","2","1","2","15.27","C11H22N2","InChI=1S/C11H22N2/c1-2-8-13(9-3-1)10-11-4-6-12-7-5-11/h11-12H,1-10H2","KQUQJHZJTWYGAQ-UHFFFAOYSA-N" +"1562","CC1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCC(CC2)C[R2]","196.338","196.193948768","1.86","14","2","2","1","2","15.27","C12H24N2","InChI=1S/C12H24N2/c1-11-4-8-14(9-5-11)10-12-2-6-13-7-3-12/h11-13H,2-10H2,1H3","KLEANQMXCTYMKG-UHFFFAOYSA-N" +"1563","C1CCN(CC2CNC2)CC1","[R1]N1CC(C1)CN2CCC(CC2)[R2]","154.257","154.146998576","0.71","11","2","2","1","2","15.27","C9H18N2","InChI=1S/C9H18N2/c1-2-4-11(5-3-1)8-9-6-10-7-9/h9-10H,1-8H2","PPEXSODXXKAIIK-UHFFFAOYSA-N" +"1564","CC1CCN(CC2CNC2)CC1","[R1]N1CC(C1)CN2CCC(CC2)C[R2]","168.284","168.16264864","1.15","12","2","2","1","2","15.27","C10H20N2","InChI=1S/C10H20N2/c1-9-2-4-12(5-3-9)8-10-6-11-7-10/h9-11H,2-8H2,1H3","DUPRYRJACTVRRN-UHFFFAOYSA-N" +"1565","CC1CN(C(=O)C2CCNCC2)C1","[R1]N1CCC(CC1)C(=O)N2CC(C2)C[R2]","182.267","182.141913196","0.32","13","2","2","1","1","32.34","C10H18N2O","InChI=1S/C10H18N2O/c1-8-6-12(7-8)10(13)9-2-4-11-5-3-9/h8-9,11H,2-7H2,1H3","CUSZULUPOGEULI-UHFFFAOYSA-N" +"1566","O=C(C1CCNCC1)N1CCCCC1","[R1]N1CCC(CC1)C(=O)N2CCC(CC2)[R2]","196.294","196.15756326","0.6","14","2","2","1","1","32.34","C11H20N2O","InChI=1S/C11H20N2O/c14-11(10-4-6-12-7-5-10)13-8-2-1-3-9-13/h10,12H,1-9H2","JFHHGGAQABVJIF-UHFFFAOYSA-N" +"1567","CC1CCN(C(=O)C2CCNCC2)CC1","[R1]N1CCC(CC1)C(=O)N2CCC(CC2)C[R2]","210.321","210.173213324","1.03","15","2","2","1","1","32.34","C12H22N2O","InChI=1S/C12H22N2O/c1-10-4-8-14(9-5-10)12(15)11-2-6-13-7-3-11/h10-11,13H,2-9H2,1H3","MDXOMBYJWBMJGY-UHFFFAOYSA-N" +"1568","O=CC1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCC(CC2)C(=O)[R2]","210.321","210.173213324","0.54","15","2","3","1","3","32.34","C12H22N2O","InChI=1S/C12H22N2O/c15-10-12-3-7-14(8-4-12)9-11-1-5-13-6-2-11/h10-13H,1-9H2","QARYQLCMEKLJFA-UHFFFAOYSA-N" +"1569","CC1CCN(C(=O)C2CNC2)CC1","[R1]N1CC(C1)C(=O)N2CCC(CC2)C[R2]","182.267","182.141913196","0.32","13","2","2","1","1","32.34","C10H18N2O","InChI=1S/C10H18N2O/c1-8-2-4-12(5-3-8)10(13)9-6-11-7-9/h8-9,11H,2-7H2,1H3","YHKFVUDLWSLKDC-UHFFFAOYSA-N" +"1570","O=CC1CCN(CC2CNC2)CC1","[R1]N1CC(C1)CN2CCC(CC2)C(=O)[R2]","182.267","182.141913196","-0.18","13","2","3","1","3","32.34","C10H18N2O","InChI=1S/C10H18N2O/c13-8-9-1-3-12(4-2-9)7-10-5-11-6-10/h8-11H,1-7H2","GVRUJWDEIRHUAC-UHFFFAOYSA-N" +"1571","CC(=O)N1CC2(CNC2)C1","[R1]N1CC2(C1)CN(C2)C(=O)C[R2]","140.186","140.094963004","-1.04","10","2","2","1","0","32.34","C7H12N2O","InChI=1S/C7H12N2O/c1-6(10)9-4-7(5-9)2-8-3-7/h8H,2-5H2,1H3","RMZXKKRADUUSOZ-UHFFFAOYSA-N" +"1572","CC(=O)N1CCC2(CNC2)C1","[R1]N1CC2(C1)CCN(C2)C(=O)C[R2]","154.213","154.110613068","-0.69","11","2","2","1","0","32.34","C8H14N2O","InChI=1S/C8H14N2O/c1-7(11)10-3-2-8(6-10)4-9-5-8/h9H,2-6H2,1H3","WVMPOWXAPBHMBU-UHFFFAOYSA-N" +"1573","CC(=O)N1CC2(CCNC2)C1","[R1]N1CCC2(C1)CN(C2)C(=O)C[R2]","154.213","154.110613068","-0.69","11","2","2","1","0","32.34","C8H14N2O","InChI=1S/C8H14N2O/c1-7(11)10-5-8(6-10)2-3-9-4-8/h9H,2-6H2,1H3","GTLSMKNLBDCAOQ-UHFFFAOYSA-N" +"1574","CC(=O)N1CCC2(CC1)CNC2","[R1]N1CC2(C1)CCN(CC2)C(=O)C[R2]","168.24","168.126263132","-0.33","12","2","2","1","0","32.34","C9H16N2O","InChI=1S/C9H16N2O/c1-8(12)11-4-2-9(3-5-11)6-10-7-9/h10H,2-7H2,1H3","RJBGDSXUIAWZNV-UHFFFAOYSA-N" +"1575","CC(=O)N1CC2(CCNCC2)C1","[R1]N1CCC2(CC1)CN(C2)C(=O)C[R2]","168.24","168.126263132","-0.33","12","2","2","1","0","32.34","C9H16N2O","InChI=1S/C9H16N2O/c1-8(12)11-6-9(7-11)2-4-10-5-3-9/h10H,2-7H2,1H3","IATHMVVWXYJRSS-UHFFFAOYSA-N" +"1576","CC(=O)N1CCC2(CCNC2)CC1","[R1]N1CCC2(C1)CCN(CC2)C(=O)C[R2]","182.267","182.141913196","0.03","13","2","2","1","0","32.34","C10H18N2O","InChI=1S/C10H18N2O/c1-9(13)12-6-3-10(4-7-12)2-5-11-8-10/h11H,2-8H2,1H3","OCQZRARMEAHSFL-UHFFFAOYSA-N" +"1577","CC(=O)N1CCC2(CCNCC2)C1","[R1]N1CCC2(CC1)CCN(C2)C(=O)C[R2]","182.267","182.141913196","0.03","13","2","2","1","0","32.34","C10H18N2O","InChI=1S/C10H18N2O/c1-9(13)12-7-4-10(8-12)2-5-11-6-3-10/h11H,2-8H2,1H3","BBIOBMZWYRYMPK-UHFFFAOYSA-N" +"1578","CC(=O)N1CCC2(CCNCC2)CC1","[R1]N1CCC2(CC1)CCN(CC2)C(=O)C[R2]","196.294","196.15756326","0.39","14","2","2","1","0","32.34","C11H20N2O","InChI=1S/C11H20N2O/c1-10(14)13-8-4-11(5-9-13)2-6-12-7-3-11/h12H,2-9H2,1H3","IJAGJCNXGXEORG-UHFFFAOYSA-N" +"1579","CC(=O)N1CCCC2(CCNCC2)C1","[R1]N1CCC2(CCCN(C2)C(=O)C[R2])CC1","196.294","196.15756326","0.39","14","2","2","1","0","32.34","C11H20N2O","InChI=1S/C11H20N2O/c1-10(14)13-8-2-3-11(9-13)4-6-12-7-5-11/h12H,2-9H2,1H3","LMIQQCXCHGNFHF-UHFFFAOYSA-N" +"1580","O=CCN1CCC2(CCNCC2)CC1","[R1]N1CCC2(CC1)CCN(CC2)CC(=O)[R2]","196.294","196.15756326","0.46","14","2","3","1","2","32.34","C11H20N2O","InChI=1S/C11H20N2O/c14-10-9-13-7-3-11(4-8-13)1-5-12-6-2-11/h10,12H,1-9H2","HCRNSIJSQODHGF-UHFFFAOYSA-N" +"1581","NCCNC(=O)CO","[R1]OCC(=O)NCCN[R2]","118.136","118.07422756","-2.05","8","0","3","3","3","75.35","C4H10N2O2","InChI=1S/C4H10N2O2/c5-1-2-6-4(8)3-7/h7H,1-3,5H2,(H,6,8)","IHQDUEDKOPTHNY-UHFFFAOYSA-N" +"1582","NCCNC(=O)COCCO","[R1]OCCOCC(=O)NCCN[R2]","162.189","162.100442308","-2.2","11","0","4","3","6","84.58","C6H14N2O3","InChI=1S/C6H14N2O3/c7-1-2-8-6(10)5-11-4-3-9/h9H,1-5,7H2,(H,8,10)","ORAVTVUUUXPNKU-UHFFFAOYSA-N" +"1583","CNCCNC(=O)COCCO","[R1]OCCOCC(=O)NCCN([R2])C","176.216","176.116092372","-1.69","12","0","4","3","7","70.59","C7H16N2O3","InChI=1S/C7H16N2O3/c1-8-2-3-9-7(11)6-12-5-4-10/h8,10H,2-6H2,1H3,(H,9,11)","NXNJOKUGONAEET-UHFFFAOYSA-N" +"1584","CCCOCCOCCOCC(=O)NCCN","[R1]CCCOCCOCCOCC(=O)NCCN[R2]","248.323","248.173607248","-0.92","17","0","5","2","12","82.81","C11H24N2O4","InChI=1S/C11H24N2O4/c1-2-5-15-6-7-16-8-9-17-10-11(14)13-4-3-12/h2-10,12H2,1H3,(H,13,14)","DLXSOYZGSWMDTF-UHFFFAOYSA-N" +"1585","CCCOCCOCCOCC(=O)NCCOCCOCCN","[R1]CCCOCCOCCOCC(=O)NCCOCCOCCN[R2]","336.429","336.226036744","-1.21","23","0","7","2","18","101.27","C15H32N2O6","InChI=1S/C15H32N2O6/c1-2-5-19-8-11-22-12-13-23-14-15(18)17-4-7-21-10-9-20-6-3-16/h2-14,16H2,1H3,(H,17,18)","IPZHDNHJYVHLSY-UHFFFAOYSA-N" +"1586","CCCOCCOCCOCC(=O)N1CCC(CN2CCNCC2)CC1","[R1]CCCOCCOCCOCC(=O)N1CCC(CC1)CN2CCN(CC2)[R2]","371.522","371.278406664","0.33","26","2","6","1","12","63.27","C19H37N3O4","InChI=1S/C19H37N3O4/c1-2-11-24-12-13-25-14-15-26-17-19(23)22-7-3-18(4-8-22)16-21-9-5-20-6-10-21/h18,20H,2-17H2,1H3","YTBZENZTOQDXRG-UHFFFAOYSA-N" +"1587","O=C(CO)N1CCCCC1","[R1]C1CCN(CC1)C(=O)CO[R2]","143.186","143.094628656","-0.08","10","1","2","1","1","40.54","C7H13NO2","InChI=1S/C7H13NO2/c9-6-7(10)8-4-2-1-3-5-8/h9H,1-6H2","ZEGFTEOLGHYWAY-UHFFFAOYSA-N" +"1588","CCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CC[R2]","177.247","177.1153641","2.37","13","1","1","1","3","29.1","C11H15NO","InChI=1S/C11H15NO/c1-3-9-5-7-10(8-6-9)12-11(13)4-2/h5-8H,3-4H2,1-2H3,(H,12,13)","LKNFCBOZWHSNEJ-UHFFFAOYSA-N" +"1589","CCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCC[R2]","205.301","205.146664228","3.26","15","1","1","1","5","29.1","C13H19NO","InChI=1S/C13H19NO/c1-3-5-6-13(15)14-12-9-7-11(4-2)8-10-12/h7-10H,3-6H2,1-2H3,(H,14,15)","QEYIRNQLHQARON-UHFFFAOYSA-N" +"1590","CCCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCCC[R2]","219.328","219.162314292","3.81","16","1","1","1","6","29.1","C14H21NO","InChI=1S/C14H21NO/c1-3-5-6-7-14(16)15-13-10-8-12(4-2)9-11-13/h8-11H,3-7H2,1-2H3,(H,15,16)","OKNNUQZJCWKZDM-UHFFFAOYSA-N" +"1591","CCCCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCCCC[R2]","233.355","233.177964356","4.35","17","1","1","1","7","29.1","C15H23NO","InChI=1S/C15H23NO/c1-3-5-6-7-8-15(17)16-14-11-9-13(4-2)10-12-14/h9-12H,3-8H2,1-2H3,(H,16,17)","IMNOWZFGZJBCLR-UHFFFAOYSA-N" +"1592","CCCCCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCCCCC[R2]","247.382","247.19361442","4.89","18","1","1","1","8","29.1","C16H25NO","InChI=1S/C16H25NO/c1-3-5-6-7-8-9-16(18)17-15-12-10-14(4-2)11-13-15/h10-13H,3-9H2,1-2H3,(H,17,18)","JGHIMFOVNYEMEP-UHFFFAOYSA-N" +"1593","CCCCCCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCCCCCC[R2]","261.409","261.209264484","5.43","19","1","1","1","9","29.1","C17H27NO","InChI=1S/C17H27NO/c1-3-5-6-7-8-9-10-17(19)18-16-13-11-15(4-2)12-14-16/h11-14H,3-10H2,1-2H3,(H,18,19)","IHNBTLFQFUYVIQ-UHFFFAOYSA-N" +"1594","CCCCCCCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCCCCCCC[R2]","275.436","275.224914548","5.97","20","1","1","1","10","29.1","C18H29NO","InChI=1S/C18H29NO/c1-3-5-6-7-8-9-10-11-18(20)19-17-14-12-16(4-2)13-15-17/h12-15H,3-11H2,1-2H3,(H,19,20)","GFFULJMXEAHWRW-UHFFFAOYSA-N" +"1595","CCCCCCCCCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCCCCCCCCC[R2]","289.463","289.240564612","6.51","21","1","1","1","11","29.1","C19H31NO","InChI=1S/C19H31NO/c1-3-5-6-7-8-9-10-11-12-19(21)20-18-15-13-17(4-2)14-16-18/h13-16H,3-12H2,1-2H3,(H,20,21)","VCYJBDZEIJQROA-UHFFFAOYSA-N" +"1596","NCC1=CC=CC=C1","[R1]C1=CC=C(C=C1)CN[R2]","107.156","107.073499288","0.78","8","1","1","1","1","26.02","C7H9N","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","WGQKYBSKWIADBV-UHFFFAOYSA-N" +"1597","NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)N[R2]","93.129","93.057849224","1.24","7","1","1","1","0","26.02","C6H7N","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","PAYRUJLWNCNPSJ-UHFFFAOYSA-N" +"1598","C1NCC12CNC2","[R1]N1CC2(C1)CN(C2)[R2]","98.149","98.08439832","-0.97","7","2","2","2","0","24.06","C5H10N2","InChI=1S/C5H10N2/c1-5(2-6-1)3-7-4-5/h6-7H,1-4H2","UDSAJFSYJMHNFI-UHFFFAOYSA-N" +"1599","N","[R1]N[R2]","17.031","17.026549096","-0.73","1","0","1","1","0","35","H3N","InChI=1S/H3N/h1H3","QGZKDVFQNNGYKY-UHFFFAOYSA-N" +"1600","NC1=CC=C(C2=CC=CC=C2)C=C1","[R1]C1=CC=C(C=C1)C2=CC=C(C=C2)N[R2]","169.227","169.089149352","2.87","13","2","1","1","1","26.02","C12H11N","InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2","DMVOXQPQNTYEKQ-UHFFFAOYSA-N" +"1601","CCCC1=CN(C)N=N1","[R1]CCCC1=CN(N=N1)C[R2]","125.175","125.095297352","0.88","9","1","3","0","2","30.71","C6H11N3","InChI=1S/C6H11N3/c1-3-4-6-5-9(2)8-7-6/h5H,3-4H2,1-2H3","ODOPEZYFKKYEKA-UHFFFAOYSA-N" +"1602","CCCCC1=CN(C)N=N1","[R1]CCCCC1=CN(N=N1)C[R2]","139.202","139.110947416","1.42","10","1","3","0","3","30.71","C7H13N3","InChI=1S/C7H13N3/c1-3-4-5-7-6-10(2)9-8-7/h6H,3-5H2,1-2H3","HWITVYWAFAQJSN-UHFFFAOYSA-N" +"1603","CCCCCC1=CN(C)N=N1","[R1]CCCCCC1=CN(N=N1)C[R2]","153.229","153.12659748","1.96","11","1","3","0","4","30.71","C8H15N3","InChI=1S/C8H15N3/c1-3-4-5-6-8-7-11(2)10-9-8/h7H,3-6H2,1-2H3","OEVAUSWHJXTQJU-UHFFFAOYSA-N" +"1604","CCCC1=CN(CCCN)N=N1","[R1]CCCC1=CN(N=N1)CCCN[R2]","168.244","168.137496512","0.23","12","1","4","1","5","56.73","C8H16N4","InChI=1S/C8H16N4/c1-2-4-8-7-12(11-10-8)6-3-5-9/h7H,2-6,9H2,1H3","BQVQGZQVLFVHHT-UHFFFAOYSA-N" +"1605","CCCCC1=CN(CCCN)N=N1","[R1]CCCCC1=CN(N=N1)CCCN[R2]","182.271","182.153146576","0.77","13","1","4","1","6","56.73","C9H18N4","InChI=1S/C9H18N4/c1-2-3-5-9-8-13(12-11-9)7-4-6-10/h8H,2-7,10H2,1H3","OTWQYIGGCSYNGO-UHFFFAOYSA-N" +"1606","CCCCCC1=CN(CCCN)N=N1","[R1]CCCCCC1=CN(N=N1)CCCN[R2]","196.298","196.16879664","1.31","14","1","4","1","7","56.73","C10H20N4","InChI=1S/C10H20N4/c1-2-3-4-6-10-9-14(13-12-10)8-5-7-11/h9H,2-8,11H2,1H3","BLTXEWRPXMKOGP-UHFFFAOYSA-N" +"1607","CCCCCCC1=CN(CCCN)N=N1","[R1]CCCCCCC1=CN(N=N1)CCCN[R2]","210.325","210.184446704","1.85","15","1","4","1","8","56.73","C11H22N4","InChI=1S/C11H22N4/c1-2-3-4-5-7-11-10-15(14-13-11)9-6-8-12/h10H,2-9,12H2,1H3","CLUVNBMNSJUGOP-UHFFFAOYSA-N" +"1608","CCCCCCCC1=CN(CCCN)N=N1","[R1]CCCCCCCC1=CN(N=N1)CCCN[R2]","224.352","224.200096768","2.4","16","1","4","1","9","56.73","C12H24N4","InChI=1S/C12H24N4/c1-2-3-4-5-6-8-12-11-16(15-14-12)10-7-9-13/h11H,2-10,13H2,1H3","WOKSNEWGJJOSBL-UHFFFAOYSA-N" +"1609","CCOCCOCC1=CN(CCCN)N=N1","[R1]CCOCCOCC1=CN(N=N1)CCCN[R2]","228.296","228.15862588","-1.06","16","1","6","1","9","75.19","C10H20N4O2","InChI=1S/C10H20N4O2/c1-2-15-6-7-16-9-10-8-14(13-12-10)5-3-4-11/h8H,2-7,9,11H2,1H3","LQDIZXHBPIWKFL-UHFFFAOYSA-N" +"1610","CC1CCN(C(=O)CN)CC1","[R1]CC1CCN(CC1)C(=O)CN[R2]","156.229","156.126263132","0.1","11","1","2","1","1","46.33","C8H16N2O","InChI=1S/C8H16N2O/c1-7-2-4-10(5-3-7)8(11)6-9/h7H,2-6,9H2,1H3","UGEHAXKIDKBCTK-UHFFFAOYSA-N" +"1611","CC1CCN(C(=O)CCN)CC1","[R1]CC1CCN(CC1)C(=O)CCN[R2]","170.256","170.141913196","0","12","1","2","1","2","46.33","C9H18N2O","InChI=1S/C9H18N2O/c1-8-3-6-11(7-4-8)9(12)2-5-10/h8H,2-7,10H2,1H3","SUMVCYJPLVVMKQ-UHFFFAOYSA-N" +"1612","CC1CCN(C(=O)CCCN)CC1","[R1]CC1CCN(CC1)C(=O)CCCN[R2]","184.283","184.15756326","0.36","13","1","2","1","3","46.33","C10H20N2O","InChI=1S/C10H20N2O/c1-9-4-7-12(8-5-9)10(13)3-2-6-11/h9H,2-8,11H2,1H3","LDUMHTBWEJHBDN-UHFFFAOYSA-N" +"1613","CC1CN(C2CCNCC2)C1","[R1]CC1CN(C1)C2CCN(CC2)[R2]","154.257","154.146998576","0.96","11","2","2","1","1","15.27","C9H18N2","InChI=1S/C9H18N2/c1-8-6-11(7-8)9-2-4-10-5-3-9/h8-10H,2-7H2,1H3","MUQXCHGLMDDJBI-UHFFFAOYSA-N" +"1614","CC1CN(CC2CCNCC2)C1","[R1]CC1CN(C1)CC2CCN(CC2)[R2]","168.284","168.16264864","1.15","12","2","2","1","2","15.27","C10H20N2","InChI=1S/C10H20N2/c1-9-6-12(7-9)8-10-2-4-11-5-3-10/h9-11H,2-8H2,1H3","ZJBAFOVJYGSEDI-UHFFFAOYSA-N" +"1615","CC1CCN(C2CCNCC2)CC1","[R1]CC1CCN(CC1)C2CCN(CC2)[R2]","182.311","182.178298704","1.67","13","2","2","1","1","15.27","C11H22N2","InChI=1S/C11H22N2/c1-10-4-8-13(9-5-10)11-2-6-12-7-3-11/h10-12H,2-9H2,1H3","MPXFUSKDKWZTPI-UHFFFAOYSA-N" +"1616","CC1CCN(CC2CCNCC2)CC1","[R1]CC1CCN(CC1)CC2CCN(CC2)[R2]","196.338","196.193948768","1.86","14","2","2","1","2","15.27","C12H24N2","InChI=1S/C12H24N2/c1-11-4-8-14(9-5-11)10-12-2-6-13-7-3-12/h11-13H,2-10H2,1H3","KLEANQMXCTYMKG-UHFFFAOYSA-N" +"1617","CC1CCN(CC2CN(C3CCNCC3)C2)CC1","[R1]CC1CCN(CC1)CC2CN(C2)C3CCN(CC3)[R2]","251.418","251.236147928","1.74","18","3","3","1","3","18.51","C15H29N3","InChI=1S/C15H29N3/c1-13-4-8-17(9-5-13)10-14-11-18(12-14)15-2-6-16-7-3-15/h13-16H,2-12H2,1H3","IZKVUDQHQVSOQL-UHFFFAOYSA-N" +"1618","CC1CCN(CC2CN(CC3CCNCC3)C2)CC1","[R1]CC1CCN(CC1)CC2CN(C2)CC3CCN(CC3)[R2]","265.445","265.251797992","1.93","19","3","3","1","4","18.51","C16H31N3","InChI=1S/C16H31N3/c1-14-4-8-18(9-5-14)11-16-12-19(13-16)10-15-2-6-17-7-3-15/h14-17H,2-13H2,1H3","KTJHPXKXOJIHRG-UHFFFAOYSA-N" +"1619","CC1CCN(CC2CCN(C3CCNCC3)CC2)CC1","[R1]CC1CCN(CC1)CC2CCN(CC2)C3CCN(CC3)[R2]","279.472","279.267448056","2.45","20","3","3","1","3","18.51","C17H33N3","InChI=1S/C17H33N3/c1-15-4-10-19(11-5-15)14-16-6-12-20(13-7-16)17-2-8-18-9-3-17/h15-18H,2-14H2,1H3","BSRHWQONLOPOFL-UHFFFAOYSA-N" +"1620","CC1CCN(CC2CCN(CC3CCNCC3)CC2)CC1","[R1]CC1CCN(CC1)CC2CCN(CC2)CC3CCN(CC3)[R2]","293.499","293.28309812","2.64","21","3","3","1","4","18.51","C18H35N3","InChI=1S/C18H35N3/c1-16-4-10-20(11-5-16)15-18-6-12-21(13-7-18)14-17-2-8-19-9-3-17/h16-19H,2-15H2,1H3","GPORIJKVMBFXSP-UHFFFAOYSA-N" +"1621","CC1CCN(C(=O)N2CCC3(CCNCC3)CC2)CC1","[R1]CC1CCN(CC1)C(=O)N2CCC3(CCN(CC3)[R2])CC2","279.428","279.231062548","1.68","20","3","2","1","0","35.58","C16H29N3O","InChI=1S/C16H29N3O/c1-14-2-10-18(11-3-14)15(20)19-12-6-16(7-13-19)4-8-17-9-5-16/h14,17H,2-13H2,1H3","BNWRHZZSXVBVTH-UHFFFAOYSA-N" +"1622","CC1CCN(C(=O)C2=CC=C(N3CCNCC3)C=C2)CC1","[R1]CC1CCN(CC1)C(=O)C2=CC=C(C=C2)N3CCN(CC3)[R2]","287.407","287.19976242","2.13","21","3","3","1","2","35.58","C17H25N3O","InChI=1S/C17H25N3O/c1-14-6-10-20(11-7-14)17(21)15-2-4-16(5-3-15)19-12-8-18-9-13-19/h2-5,14,18H,6-13H2,1H3","CKVUHIQYRSWKAH-UHFFFAOYSA-N" +"1625","CCCOCCOCCOCCOCCN1CCN([SH](=O)=O)CC1","[R1]S(=O)(=O)N1CCN(CC1)CCOCCOCCOCCOCCC[R2]","368.496","368.198107744","0.64","24","1","7","1","15","77.54","C15H32N2O6S","InChI=1S/C15H32N2O6S/c1-2-8-20-10-12-22-14-15-23-13-11-21-9-7-16-3-5-17(6-4-16)24(18)19/h24H,2-15H2,1H3","NPAHMBQNEBFRDP-UHFFFAOYSA-N" +"1626","CCCOCCOCCN1CCN(C)CC1","[R1]CN1CCN(CC1)CCOCCOCCC[R2]","230.352","230.199428072","0.67","16","1","4","0","8","24.94","C12H26N2O2","InChI=1S/C12H26N2O2/c1-3-9-15-11-12-16-10-8-14-6-4-13(2)5-7-14/h3-12H2,1-2H3","INRUZFIYYXUVDQ-UHFFFAOYSA-N" +"1627","CCCOCCCN1CCN(C)CC1","[R1]CN1CCN(CC1)CCCOCCC[R2]","200.326","200.188863388","1.18","14","1","3","0","6","15.71","C11H24N2O","InChI=1S/C11H24N2O/c1-3-10-14-11-4-5-13-8-6-12(2)7-9-13/h3-11H2,1-2H3","YHFFHUZFGHESIV-UHFFFAOYSA-N" +"1628","CC(=O)NCC(N)=O","[R1]CC(=O)NCC(=O)N[R2]","116.12","116.058577496","-1.52","8","0","2","2","2","72.19","C4H8N2O2","InChI=1S/C4H8N2O2/c1-3(7)6-2-4(5)8/h2H2,1H3,(H2,5,8)(H,6,7)","WQELDIQOHGAHEM-UHFFFAOYSA-N" +"1629","CC(=O)NCCCC(N)=O","[R1]CC(=O)NCCCC(=O)N[R2]","144.174","144.089877624","-1.26","10","0","2","2","4","72.19","C6H12N2O2","InChI=1S/C6H12N2O2/c1-5(9)8-4-2-3-6(7)10/h2-4H2,1H3,(H2,7,10)(H,8,9)","ZSUIYKQIAOCHQV-UHFFFAOYSA-N" +"1630","CC(=O)NCCCCCC(N)=O","[R1]CC(=O)NCCCCCC(=O)N[R2]","172.228","172.121177752","-0.54","12","0","2","2","6","72.19","C8H16N2O2","InChI=1S/C8H16N2O2/c1-7(11)10-6-4-2-3-5-8(9)12/h2-6H2,1H3,(H2,9,12)(H,10,11)","DKTLRYBPEORJBF-UHFFFAOYSA-N" +"1631","CC(=O)NCCCCCCCC(N)=O","[R1]CC(=O)NCCCCCCCC(=O)N[R2]","200.282","200.15247788","0.54","14","0","2","2","8","72.19","C10H20N2O2","InChI=1S/C10H20N2O2/c1-9(13)12-8-6-4-2-3-5-7-10(11)14/h2-8H2,1H3,(H2,11,14)(H,12,13)","WEJBJJVJRBLLKL-UHFFFAOYSA-N" +"1632","CC(=O)NCCCCCCCCCCC(N)=O","[R1]CC(=O)NCCCCCCCCCCC(=O)N[R2]","242.363","242.199428072","2.17","17","0","2","2","11","72.19","C13H26N2O2","InChI=1S/C13H26N2O2/c1-12(16)15-11-9-7-5-3-2-4-6-8-10-13(14)17/h2-11H2,1H3,(H2,14,17)(H,15,16)","WIPOXXLITRDXBS-UHFFFAOYSA-N" +"1633","CCCCCCCC(=O)N1CCC(CCC(N)=O)CC1","[R1]CCCCCCCC(=O)N1CCC(CC1)CCC(=O)N[R2]","282.428","282.2307282","2.67","20","1","2","1","9","63.4","C16H30N2O2","InChI=1S/C16H30N2O2/c1-2-3-4-5-6-7-16(20)18-12-10-14(11-13-18)8-9-15(17)19/h14H,2-13H2,1H3,(H2,17,19)","ZUBZETFGTMUNAI-UHFFFAOYSA-N" +"1634","CC(=O)NCCOCCOCC(N)=O","[R1]CC(=O)NCCOCCOCC(=O)N[R2]","204.226","204.111006992","-1.81","14","0","4","2","8","90.65","C8H16N2O4","InChI=1S/C8H16N2O4/c1-7(11)10-2-3-13-4-5-14-6-8(9)12/h2-6H2,1H3,(H2,9,12)(H,10,11)","DEEFRTYABMYPEP-UHFFFAOYSA-N" +"1635","CC(=O)NCCOCCOCCOCC(N)=O","[R1]CC(=O)NCCOCCOCCOCC(=O)N[R2]","248.279","248.13722174","-1.96","17","0","5","2","11","99.88","C10H20N2O5","InChI=1S/C10H20N2O5/c1-9(13)12-2-3-15-4-5-16-6-7-17-8-10(11)14/h2-8H2,1H3,(H2,11,14)(H,12,13)","ULMSXGZUSXXPKV-UHFFFAOYSA-N" +"1636","CCCCCCCC(=O)N1CCNCC1","[R1]CCCCCCCC(=O)N1CCN(CC1)[R2]","212.337","212.188863388","2.06","15","1","2","1","6","32.34","C12H24N2O","InChI=1S/C12H24N2O/c1-2-3-4-5-6-7-12(15)14-10-8-13-9-11-14/h13H,2-11H2,1H3","FYVCEZHITVCXDQ-UHFFFAOYSA-N" +"1637","CCCCCCCC(=O)NCC1CCN(C=O)CC1","[R1]CCCCCCCC(=O)NCC1CCN(CC1)C(=O)[R2]","268.401","268.215078136","3.34","19","1","2","1","9","49.41","C15H28N2O2","InChI=1S/C15H28N2O2/c1-2-3-4-5-6-7-15(19)16-12-14-8-10-17(13-18)11-9-14/h13-14H,2-12H2,1H3,(H,16,19)","ZPGAGVHCGKZKDZ-UHFFFAOYSA-N" +"1638","CCCCCCCC(=O)N1CCC2(CCN(C=O)CC2)CC1","[R1]CCCCCCCC(=O)N1CCC2(CCN(CC2)C(=O)[R2])CC1","308.466","308.246378264","3.86","22","2","2","0","7","40.62","C18H32N2O2","InChI=1S/C18H32N2O2/c1-2-3-4-5-6-7-17(22)20-14-10-18(11-15-20)8-12-19(16-21)13-9-18/h16H,2-15H2,1H3","BNPYENBNOGMNGO-UHFFFAOYSA-N" +"1639","CC(=O)N1CCC(CCC(=O)N2CCC3(CCN(C=O)CC3)CC2)CC1","[R1]CC(=O)N1CCC(CC1)CCC(=O)N2CCC3(CCN(CC3)C(=O)[R2])CC2","363.502","363.252191916","1.4","26","3","3","0","4","60.93","C20H33N3O3","InChI=1S/C20H33N3O3/c1-17(25)22-10-4-18(5-11-22)2-3-19(26)23-14-8-20(9-15-23)6-12-21(16-24)13-7-20/h16,18H,2-15H2,1H3","FQXGBEDNILVRSA-UHFFFAOYSA-N" +"1640","CCOCCOCC(=O)N1CCC2(CCN(C=O)CC2)CC1","[R1]CCOCCOCC(=O)N1CCC2(CCN(CC2)C(=O)[R2])CC1","312.41","312.204907376","0.97","22","2","4","0","7","59.08","C16H28N2O4","InChI=1S/C16H28N2O4/c1-2-21-11-12-22-13-15(20)18-9-5-16(6-10-18)3-7-17(14-19)8-4-16/h14H,2-13H2,1H3","CYRDZWJWNUZTTD-UHFFFAOYSA-N" +"1641","CCCN1CCN(CC)CC1","[R1]CCCN1CCN(CC1)CC[R2]","156.273","156.16264864","1.34","11","1","2","0","3","6.48","C9H20N2","InChI=1S/C9H20N2/c1-3-5-11-8-6-10(4-2)7-9-11/h3-9H2,1-2H3","ZJAQKWSLYRNXDR-UHFFFAOYSA-N" +"1642","CCCC1CCN(CC)CC1","[R1]CCCC1CCN(CC1)CC[R2]","155.285","155.167399672","3","11","1","1","0","3","3.24","C10H21N","InChI=1S/C10H21N/c1-3-5-10-6-8-11(4-2)9-7-10/h10H,3-9H2,1-2H3","CIRBPLONNSURCQ-UHFFFAOYSA-N" +"1643","CCCCCN1CCCCC1","[R1]C1CCN(CC1)CCCCC[R2]","155.285","155.167399672","2.9","11","1","1","0","4","3.24","C10H21N","InChI=1S/C10H21N/c1-2-3-5-8-11-9-6-4-7-10-11/h2-10H2,1H3","LQWJONARYDIOSE-UHFFFAOYSA-N" +"1644","C1CCC(CN2CC3(CCCCC3)C2)CC1","[R1]C1CCC2(CN(C2)C[C@H]3CC[C@@H](CC3)[R2])CC1","221.388","221.214349864","4.64","16","3","1","0","2","3.24","C15H27N","InChI=1S/C15H27N/c1-3-7-14(8-4-1)11-16-12-15(13-16)9-5-2-6-10-15/h14H,1-13H2","YZWJLNIEEJXINM-UHFFFAOYSA-N" +"1645","C1CCC(CN2CCC3(CCCCC3)CC2)CC1","[R1]C1CCC2(CCN(CC2)C[C@H]3CC[C@@H](CC3)[R2])CC1","249.442","249.245649992","5.72","18","3","1","0","2","3.24","C17H31N","InChI=1S/C17H31N/c1-3-7-16(8-4-1)15-18-13-11-17(12-14-18)9-5-2-6-10-17/h16H,1-15H2","ZUTRHRJLBSHVJZ-UHFFFAOYSA-N" +"1646","C1CCC(N2CC3(CCCCC3)C2)CC1","[R1]C1CCC2(CC1)CN(C2)C3CCC(CC3)[R2]","207.361","207.1986998","4.08","15","3","1","0","1","3.24","C14H25N","InChI=1S/C14H25N/c1-3-7-13(8-4-1)15-11-14(12-15)9-5-2-6-10-14/h13H,1-12H2","VHCYAEXSHBUTAO-UHFFFAOYSA-N" +"1647","C1CCC(N2CCC3(CCCCC3)CC2)CC1","[R1]C1CCC2(CC1)CCN(CC2)C3CCC(CC3)[R2]","235.415","235.229999928","5.16","17","3","1","0","1","3.24","C16H29N","InChI=1S/C16H29N/c1-3-7-15(8-4-1)17-13-11-16(12-14-17)9-5-2-6-10-16/h15H,1-14H2","ZKGVJJGNYYVREM-UHFFFAOYSA-N" +"1648","NC(=O)COCCN1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)CCOCC(=O)N[R2]","229.28","229.142641468","-1.6","16","1","5","1","7","75.87","C10H19N3O3","InChI=1S/C10H19N3O3/c11-10(15)9-16-8-6-13-3-1-12(2-4-13)5-7-14/h7H,1-6,8-9H2,(H2,11,15)","OXOLZBBZUZIHHN-UHFFFAOYSA-N" +"1649","NC(=O)COCCOCCN1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)CCOCCOCC(=O)N[R2]","273.333","273.168856216","-1.75","19","1","6","1","10","85.1","C12H23N3O4","InChI=1S/C12H23N3O4/c13-12(17)11-19-10-9-18-8-6-15-3-1-14(2-4-15)5-7-16/h7H,1-6,8-11H2,(H2,13,17)","OADBGFYDAKGFIE-UHFFFAOYSA-N" +"1650","NC(=O)COCCN1CCN(CCCC=O)CC1","[R1]C(=O)CCCN1CCN(CC1)CCOCC(=O)N[R2]","257.334","257.173941596","-1.34","18","1","5","1","9","75.87","C12H23N3O3","InChI=1S/C12H23N3O3/c13-12(17)11-18-10-8-15-6-4-14(5-7-15)3-1-2-9-16/h9H,1-8,10-11H2,(H2,13,17)","QFBQBSATIKPHKO-UHFFFAOYSA-N" +"1651","NC(=O)COCCOCCN1CCN(CCCC=O)CC1","[R1]C(=O)CCCN1CCN(CC1)CCOCCOCC(=O)N[R2]","301.387","301.200156344","-1.49","21","1","6","1","12","85.1","C14H27N3O4","InChI=1S/C14H27N3O4/c15-14(19)13-21-12-11-20-10-8-17-6-4-16(5-7-17)3-1-2-9-18/h9H,1-8,10-13H2,(H2,15,19)","SOYOQRUCNZACGT-UHFFFAOYSA-N" +"1652","NC(=O)CCC(=O)N1CCN(CCCC=O)CC1","[R1]C(=O)CCCN1CCN(CC1)C(=O)CCC(=O)N[R2]","255.318","255.158291532","-1.89","18","1","4","1","7","83.71","C12H21N3O3","InChI=1S/C12H21N3O3/c13-11(17)3-4-12(18)15-8-6-14(7-9-15)5-1-2-10-16/h10H,1-9H2,(H2,13,17)","RAQCYQBNHLFTKJ-UHFFFAOYSA-N" +"1653","NC(=O)CCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCC(=O)N[R2]","227.264","227.126991404","-2.15","16","1","4","1","5","83.71","C10H17N3O3","InChI=1S/C10H17N3O3/c11-9(15)1-2-10(16)13-5-3-12(4-6-13)7-8-14/h8H,1-7H2,(H2,11,15)","VIFKNQPOFROXFW-UHFFFAOYSA-N" +"1654","NC(=O)CCCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCCC(=O)N[R2]","241.291","241.142641468","-1.8","17","1","4","1","6","83.71","C11H19N3O3","InChI=1S/C11H19N3O3/c12-10(16)2-1-3-11(17)14-6-4-13(5-7-14)8-9-15/h9H,1-8H2,(H2,12,16)","NMFYBIRWJCDLPS-UHFFFAOYSA-N" +"1655","C#CCN1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)CC#C[R2]","166.224","166.110613068","-0.28","12","1","3","0","3","23.55","C9H14N2O","InChI=1S/C9H14N2O/c1-2-3-10-4-6-11(7-5-10)8-9-12/h1,9H,3-8H2","MYJCZQSEAFKSOA-UHFFFAOYSA-N" +"1656","C#CCN1CCN(CC2CCN(CC=O)CC2)CC1","[R1]C(=O)CN1CCC(CC1)CN2CCN(CC2)CC#C[R2]","263.385","263.19976242","0.5","19","2","4","0","5","26.79","C15H25N3O","InChI=1S/C15H25N3O/c1-2-5-16-8-10-18(11-9-16)14-15-3-6-17(7-4-15)12-13-19/h1,13,15H,3-12,14H2","WXBAYVVTNUICNI-UHFFFAOYSA-N" +"1657","C#CCN1CCN(C2CCN(CC=O)CC2)CC1","[R1]C(=O)CN1CCC(CC1)N2CCN(CC2)CC#C[R2]","249.358","249.184112356","0.31","18","2","4","0","4","26.79","C14H23N3O","InChI=1S/C14H23N3O/c1-2-5-15-8-10-17(11-9-15)14-3-6-16(7-4-14)12-13-18/h1,13-14H,3-12H2","UQJVSKCUWBNURK-UHFFFAOYSA-N" +"1658","C#CCN1CCN(C2=CC=C(C=O)C=N2)CC1","[R1]C(=O)C1=CN=C(C=C1)N2CCN(CC2)CC#C[R2]","229.283","229.1215121","0.7","17","2","4","0","3","36.44","C13H15N3O","InChI=1S/C13H15N3O/c1-2-5-15-6-8-16(9-7-15)13-4-3-12(11-17)10-14-13/h1,3-4,10-11H,5-9H2","UXPJELZCVNJPFU-UHFFFAOYSA-N" +"1659","CC1=CC=C(C#CC2CCNCC2)N=C1","[R1]CC1=CN=C(C=C1)C#CC2CCN(CC2)[R2]","200.285","200.131348512","1.76","15","2","2","1","0","24.92","C13H16N2","InChI=1S/C13H16N2/c1-11-2-4-13(15-10-11)5-3-12-6-8-14-9-7-12/h2,4,10,12,14H,6-9H2,1H3","OFFLKOQQNZKIFZ-UHFFFAOYSA-N" +"1660","O=CC1=CC=C(N2CCNCC2)N=C1","[R1]C(=O)C1=CN=C(C=C1)N2CCN(CC2)[R2]","191.234","191.105862036","0.12","14","2","4","1","2","45.23","C10H13N3O","InChI=1S/C10H13N3O/c14-8-9-1-2-10(12-7-9)13-5-3-11-4-6-13/h1-2,7-8,11H,3-6H2","MGVFUNNLLQJZKP-UHFFFAOYSA-N" +"1661","O=CCN1CCN(CC2CCNCC2)CC1","[R1]C(=O)CN1CCN(CC1)CC2CCN(CC2)[R2]","225.336","225.184112356","-0.08","16","2","4","1","4","35.58","C12H23N3O","InChI=1S/C12H23N3O/c16-10-9-14-5-7-15(8-6-14)11-12-1-3-13-4-2-12/h10,12-13H,1-9,11H2","ILQSVJSYQRDNRW-UHFFFAOYSA-N" +"1662","O=CCN1CCN(CC2CNC2)CC1","[R1]C(=O)CN1CCN(CC1)CC2CN(C2)[R2]","197.282","197.152812228","-0.79","14","2","4","1","4","35.58","C10H19N3O","InChI=1S/C10H19N3O/c14-6-5-12-1-3-13(4-2-12)9-10-7-11-8-10/h6,10-11H,1-5,7-9H2","DDYLSNUNYAOPJC-UHFFFAOYSA-N" +"1663","CC1CN(CC2CNC2)C1","[R1]CC1CN(C1)CC2CN(C2)[R2]","140.23","140.131348512","0.43","10","2","2","1","2","15.27","C8H16N2","InChI=1S/C8H16N2/c1-7-4-10(5-7)6-8-2-9-3-8/h7-9H,2-6H2,1H3","BXYWDSNWOSPDSQ-UHFFFAOYSA-N" +"1664","CC1CNC1","[R1]CC1CN(C1)[R2]","71.123","71.073499288","0.36","5","1","1","1","0","12.03","C4H9N","InChI=1S/C4H9N/c1-4-2-5-3-4/h4-5H,2-3H2,1H3","HTHMVKNHGOVITA-UHFFFAOYSA-N" +"1665","NC(=O)CCCCCCCNC(=O)CO","[R1]NC(=O)CCCCCCCNC(=O)CO[R2]","216.281","216.1473925","-0.11","15","0","3","3","9","92.42","C10H20N2O3","InChI=1S/C10H20N2O3/c11-9(14)6-4-2-1-3-5-7-12-10(15)8-13/h13H,1-8H2,(H2,11,14)(H,12,15)","UILMSVHHSHBBIS-UHFFFAOYSA-N" +"1666","CCCCC1=CN(CCCCCO)N=N1","[R1]CCCCC1=CN(N=N1)CCCCCO[R2]","211.309","211.168462292","1.74","15","1","4","1","8","50.94","C11H21N3O","InChI=1S/C11H21N3O/c1-2-3-7-11-10-14(13-12-11)8-5-4-6-9-15/h10,15H,2-9H2,1H3","LOEAYKUOBVRMTQ-UHFFFAOYSA-N" +"1667","CCCCC1=CN(CCCCO)N=N1","[R1]CCCCC1=CN(N=N1)CCCCO[R2]","197.282","197.152812228","1.38","14","1","4","1","7","50.94","C10H19N3O","InChI=1S/C10H19N3O/c1-2-3-6-10-9-13(12-11-10)7-4-5-8-14/h9,14H,2-8H2,1H3","JSRCAHMNEWDCGG-UHFFFAOYSA-N" +"1668","CCCCCC1=CN(CCCCO)N=N1","[R1]CCCCCC1=CN(N=N1)CCCCO[R2]","211.309","211.168462292","1.93","15","1","4","1","8","50.94","C11H21N3O","InChI=1S/C11H21N3O/c1-2-3-4-7-11-10-14(13-12-11)8-5-6-9-15/h10,15H,2-9H2,1H3","QDGZRKQXNRGKQB-UHFFFAOYSA-N" +"1669","CCC1=CN(CCCCCCCCO)N=N1","[R1]CCC1=CN(N=N1)CCCCCCCCO[R2]","225.336","225.184112356","2.28","16","1","4","1","9","50.94","C12H23N3O","InChI=1S/C12H23N3O/c1-2-12-11-15(14-13-12)9-7-5-3-4-6-8-10-16/h11,16H,2-10H2,1H3","SFTNJMJZMXAAHY-UHFFFAOYSA-N" +"1670","CCCCCC1=CN(CCCCCO)N=N1","[R1]CCCCCC1=CN(N=N1)CCCCCO[R2]","225.336","225.184112356","2.28","16","1","4","1","9","50.94","C12H23N3O","InChI=1S/C12H23N3O/c1-2-3-5-8-12-11-15(14-13-12)9-6-4-7-10-16/h11,16H,2-10H2,1H3","FREPSKNECXQSGY-UHFFFAOYSA-N" +"1671","CCCCCCC1=CN(CCCCO)N=N1","[R1]CCCCCCC1=CN(N=N1)CCCCO[R2]","225.336","225.184112356","2.47","16","1","4","1","9","50.94","C12H23N3O","InChI=1S/C12H23N3O/c1-2-3-4-5-8-12-11-15(14-13-12)9-6-7-10-16/h11,16H,2-10H2,1H3","QWDBESMZAWWPLX-UHFFFAOYSA-N" +"1672","CCCCCCC1=CN(CCCCCCCCO)N=N1","[R1]CCCCCCC1=CN(N=N1)CCCCCCCCO[R2]","281.444","281.246712612","4.26","20","1","4","1","13","50.94","C16H31N3O","InChI=1S/C16H31N3O/c1-2-3-4-9-12-16-15-19(18-17-16)13-10-7-5-6-8-11-14-20/h15,20H,2-14H2,1H3","CYDMHLGPVBMSQK-UHFFFAOYSA-N" +"1673","CCCCCCCC1=CN(CCCCCCCO)N=N1","[R1]CCCCCCCC1=CN(N=N1)CCCCCCCO[R2]","281.444","281.246712612","4.26","20","1","4","1","13","50.94","C16H31N3O","InChI=1S/C16H31N3O/c1-2-3-4-6-9-12-16-15-19(18-17-16)13-10-7-5-8-11-14-20/h15,20H,2-14H2,1H3","SCZDCCKHEHYFDP-UHFFFAOYSA-N" +"1674","CCCCCCCCCCC1=CN(CCCCO)N=N1","[R1]CCCCCCCCCCC1=CN(N=N1)CCCCO[R2]","281.444","281.246712612","4.63","20","1","4","1","13","50.94","C16H31N3O","InChI=1S/C16H31N3O/c1-2-3-4-5-6-7-8-9-12-16-15-19(18-17-16)13-10-11-14-20/h15,20H,2-14H2,1H3","UKQPSENXNJHMLZ-UHFFFAOYSA-N" +"1675","CCCCCC1=CN(CCCCCCCO)N=N1","[R1]CCCCCC1=CN(N=N1)CCCCCCCO[R2]","253.39","253.215412484","3.18","18","1","4","1","11","50.94","C14H27N3O","InChI=1S/C14H27N3O/c1-2-3-7-10-14-13-17(16-15-14)11-8-5-4-6-9-12-18/h13,18H,2-12H2,1H3","CDKONJWHHKELEB-UHFFFAOYSA-N" +"1676","COCCNC(=O)C1=CN(CCOC)C(=O)C=C1","[R1]COCCN1C=C(C=CC1=O)C(=O)NCCOC[R2]","254.286","254.126657056","-0.91","18","1","5","1","7","69.56","C12H18N2O4","InChI=1S/C12H18N2O4/c1-17-7-5-13-12(16)10-3-4-11(15)14(9-10)6-8-18-2/h3-4,9H,5-8H2,1-2H3,(H,13,16)","FDEQNYYTNHWHKE-UHFFFAOYSA-N" +"1677","COCCOCCNC(=O)C1=CN(CCOCCOC)C(=O)C=C1","[R1]COCCOCCN1C=C(C=CC1=O)C(=O)NCCOCCOC[R2]","342.392","342.179086552","-1.2","24","1","7","1","13","88.02","C16H26N2O6","InChI=1S/C16H26N2O6/c1-21-9-11-23-7-5-17-16(20)14-3-4-15(19)18(13-14)6-8-24-12-10-22-2/h3-4,13H,5-12H2,1-2H3,(H,17,20)","PCLMPRKDTQEYHK-UHFFFAOYSA-N" +"1678","COCCOCCOCCNC(=O)C1=CN(CCOCCOCCOC)C(=O)C=C1","[R1]COCCOCCOCCN1C=C(C=CC1=O)C(=O)NCCOCCOCCOC[R2]","430.498","430.231516048","-1.5","30","1","9","1","19","106.48","C20H34N2O8","InChI=1S/C20H34N2O8/c1-25-9-11-29-15-13-27-7-5-21-20(24)18-3-4-19(23)22(17-18)6-8-28-14-16-30-12-10-26-2/h3-4,17H,5-16H2,1-2H3,(H,21,24)","BJMQRONPIZLNEO-UHFFFAOYSA-N" +"1679","COCCOCCOCCOCCNC(=O)C1=CN(CCOCCOCCOCCOC)C(=O)C=C1","[R1]COCCOCCOCCOCCN1C=C(C=CC1=O)C(=O)NCCOCCOCCOCCOC[R2]","518.604","518.283945544","-1.8","36","1","11","1","25","124.94","C24H42N2O10","InChI=1S/C24H42N2O10/c1-29-9-11-33-17-19-35-15-13-31-7-5-25-24(28)22-3-4-23(27)26(21-22)6-8-32-14-16-36-20-18-34-12-10-30-2/h3-4,21H,5-20H2,1-2H3,(H,25,28)","TWFUXZVWJSQNDT-UHFFFAOYSA-N" +"1680","NCCCCCCNC(=O)C1=CN(CCCCCCN)C(=O)C=C1","[R1]NCCCCCCNC(=O)C1=CN(C(=O)C=C1)CCCCCCN[R2]","336.48","336.252526264","0.36","24","1","5","3","13","103.14","C18H32N4O2","InChI=1S/C18H32N4O2/c19-11-5-1-3-7-13-21-18(24)16-9-10-17(23)22(15-16)14-8-4-2-6-12-20/h9-10,15H,1-8,11-14,19-20H2,(H,21,24)","RAPUEDAUEHBFBA-UHFFFAOYSA-N" +"1681","NCCOCCNC(=O)C1=CN(CCOCCN)C(=O)C=C1","[R1]NCCOCCNC(=O)C1=CN(C(=O)C=C1)CCOCCN[R2]","312.37","312.179755248","-2.79","22","1","7","3","11","121.6","C14H24N4O4","InChI=1S/C14H24N4O4/c15-3-7-21-9-5-17-14(20)12-1-2-13(19)18(11-12)6-10-22-8-4-16/h1-2,11H,3-10,15-16H2,(H,17,20)","RNPISKWGBCMLMV-UHFFFAOYSA-N" +"1682","NCCOCCOCCNC(=O)C1=CN(CCOCCOCCN)C(=O)C=C1","[R1]NCCOCCOCCNC(=O)C1=CN(C(=O)C=C1)CCOCCOCCN[R2]","400.476","400.232184744","-3.09","28","1","9","3","17","140.06","C18H32N4O6","InChI=1S/C18H32N4O6/c19-3-7-25-11-13-27-9-5-21-18(24)16-1-2-17(23)22(15-16)6-10-28-14-12-26-8-4-20/h1-2,15H,3-14,19-20H2,(H,21,24)","ZLPLNAILJDCQRC-UHFFFAOYSA-N" +"1683","NCCOCCOCCOCCNC(=O)C1=CN(CCOCCOCCOCCN)C(=O)C=C1","[R1]NCCOCCOCCOCCNC(=O)C1=CN(C(=O)C=C1)CCOCCOCCOCCN[R2]","488.582","488.28461424","-3.38","34","1","11","3","23","158.52","C22H40N4O8","InChI=1S/C22H40N4O8/c23-3-7-29-11-15-33-17-13-31-9-5-25-22(28)20-1-2-21(27)26(19-20)6-10-32-14-18-34-16-12-30-8-4-24/h1-2,19H,3-18,23-24H2,(H,25,28)","NWJJFKKBXQDSKY-UHFFFAOYSA-N" +"1684","NCCOCCOCCOCCOCCNC(=O)C1=CN(CCOCCOCCOCCOCCN)C(=O)C=C1","[R1]NCCOCCOCCOCCOCCNC(=O)C1=CN(C(=O)C=C1)CCOCCOCCOCCOCCN[R2]","576.688","576.337043736","-3.68","40","1","13","3","29","176.98","C26H48N4O10","InChI=1S/C26H48N4O10/c27-3-7-33-11-15-37-19-21-39-17-13-35-9-5-29-26(32)24-1-2-25(31)30(23-24)6-10-36-14-18-40-22-20-38-16-12-34-8-4-28/h1-2,23H,3-22,27-28H2,(H,29,32)","TXDVBAHDCXICHV-UHFFFAOYSA-N" +"1685","CCOCCOCCOCCOCCOCCN","[R1]CCOCCOCCOCCOCCOCCN[R2]","265.35","265.188922964","-1.09","18","0","6","1","15","72.17","C12H27NO5","InChI=1S/C12H27NO5/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h2-13H2,1H3","AWKGXTCDNRRIFL-UHFFFAOYSA-N" +"1686","CCCOCCCCOCCCN","[R1]NCCCOCCCCOCCC[R2]","189.299","189.172878976","0.96","13","0","3","1","10","44.48","C10H23NO2","InChI=1S/C10H23NO2/c1-2-7-12-8-3-4-9-13-10-5-6-11/h2-11H2,1H3","HCZAMHNNVHUYFM-UHFFFAOYSA-N" +"1687","C1=CC=NC=C1","[R1]C1=NC=CC(=C1)[R2]","79.102","79.04219916","0.85","6","1","1","0","0","12.89","C5H5N","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","JUJWROOIHBZHMG-UHFFFAOYSA-N" +"1688","C1=CC=NC=C1","[R1]C1=NC(=CC=C1)[R2]","79.102","79.04219916","0.85","6","1","1","0","0","12.89","C5H5N","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","JUJWROOIHBZHMG-UHFFFAOYSA-N" +"1689","C1=CC=NC=C1","[R1]C1=NC=C(C=C1)[R2]","79.102","79.04219916","0.85","6","1","1","0","0","12.89","C5H5N","InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","JUJWROOIHBZHMG-UHFFFAOYSA-N" +"1690","C1=CC=CC=C1","[R1]C1=CC(=CC=C1)[R2]","78.114","78.046950192","1.92","6","1","0","0","0","0","C6H6","InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H","UHOVQNZJYSORNB-UHFFFAOYSA-N" +"1691","C1=CSC=N1","[R1]C1=NC(=CS1)[R2]","85.131","84.998620096","0.95","5","1","2","0","0","12.89","C3H3NS","InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H","FZWLAAWBMGSTSO-UHFFFAOYSA-N" +"1692","CC1=CC=NC=C1","[R1]C1=NC=CC(=C1)C[R2]","93.129","93.057849224","1.22","7","1","1","0","0","12.89","C6H7N","InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3","FKNQCJSGGFJEIZ-UHFFFAOYSA-N" +"1693","CCC1=CC=NC=C1","[R1]C1=NC=CC(=C1)CC[R2]","107.156","107.073499288","1.65","8","1","1","0","1","12.89","C7H9N","InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3","VJXRKZJMGVSXPX-UHFFFAOYSA-N" +"1694","CCC(N)=O","[R1]CCC(=O)N[R2]","73.095","73.052763844","-0.39","5","0","1","1","1","43.09","C3H7NO","InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)","QLNJFJADRCOGBJ-UHFFFAOYSA-N" +"1695","CCCC(N)=O","[R1]CCCC(=O)N[R2]","87.122","87.068413908","-0.03","6","0","1","1","2","43.09","C4H9NO","InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)","DNSISZSEWVHGLH-UHFFFAOYSA-N" +"1696","CCCCC(N)=O","[R1]CCCCC(=O)N[R2]","101.149","101.084063972","0.51","7","0","1","1","3","43.09","C5H11NO","InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)","IPWFJLQDVFKJDU-UHFFFAOYSA-N" +"1697","CCCCCC(N)=O","[R1]CCCCCC(=O)N[R2]","115.176","115.099714036","1.05","8","0","1","1","4","43.09","C6H13NO","InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)","ALBYIUDWACNRRB-UHFFFAOYSA-N" +"1698","CCCCCCC(N)=O","[R1]CCCCCCC(=O)N[R2]","129.203","129.1153641","1.59","9","0","1","1","5","43.09","C7H15NO","InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)","AEDIXYWIVPYNBI-UHFFFAOYSA-N" +"1699","CCCCCCCC(N)=O","[R1]CCCCCCCC(=O)N[R2]","143.23","143.131014164","2.13","10","0","1","1","6","43.09","C8H17NO","InChI=1S/C8H17NO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H2,9,10)","LTHCSWBWNVGEFE-UHFFFAOYSA-N" +"1700","CCCCCCCCC(N)=O","[R1]CCCCCCCCC(=O)N[R2]","157.257","157.146664228","2.68","11","0","1","1","7","43.09","C9H19NO","InChI=1S/C9H19NO/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H2,10,11)","GHLZUHZBBNDWHW-UHFFFAOYSA-N" +"1701","CCCCCCCCCC(N)=O","[R1]CCCCCCCCCC(=O)N[R2]","171.284","171.162314292","3.22","12","0","1","1","8","43.09","C10H21NO","InChI=1S/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)","TUTWLYPCGCUWQI-UHFFFAOYSA-N" +"1702","CC(=O)NCCOCCN","[R1]CC(=O)NCCOCCN[R2]","146.19","146.105527688","-1.55","10","0","3","2","5","64.35","C6H14N2O2","InChI=1S/C6H14N2O2/c1-6(9)8-3-5-10-4-2-7/h2-5,7H2,1H3,(H,8,9)","FTRPSIHVAGFJMU-UHFFFAOYSA-N" +"1703","CC(=O)NCCOCCOCCN","[R1]CC(=O)NCCOCCOCCN[R2]","190.243","190.131742436","-1.7","13","0","4","2","8","73.58","C8H18N2O3","InChI=1S/C8H18N2O3/c1-8(11)10-3-5-13-7-6-12-4-2-9/h2-7,9H2,1H3,(H,10,11)","MLKVGKULFLDWJW-UHFFFAOYSA-N" +"1704","CC(=O)NCCOCCOCCOCCN","[R1]CC(=O)NCCOCCOCCOCCN[R2]","234.296","234.157957184","-1.84","16","0","5","2","11","82.81","C10H22N2O4","InChI=1S/C10H22N2O4/c1-10(13)12-3-5-15-7-9-16-8-6-14-4-2-11/h2-9,11H2,1H3,(H,12,13)","XGZGUFMIIFCEPB-UHFFFAOYSA-N" +"1705","CC(=O)N1CCN(CCN)CC1","[R1]CC(=O)N1CCN(CC1)CCN[R2]","171.244","171.137162164","-1.41","12","1","3","1","2","49.57","C8H17N3O","InChI=1S/C8H17N3O/c1-8(12)11-6-4-10(3-2-9)5-7-11/h2-7,9H2,1H3","IEXLKUJTTDIYQW-UHFFFAOYSA-N" +"1706","CC(=O)N1CCNCC1","[R1]CC(=O)N1CCN(CC1)[R2]","128.175","128.094963004","-0.93","9","1","2","1","0","32.34","C6H12N2O","InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3","PKDPUENCROCRCH-UHFFFAOYSA-N" +"1707","CN","[R1]CN[R2]","31.058","31.04219916","-0.71","2","0","1","1","0","26.02","CH5N","InChI=1S/CH5N/c1-2/h2H2,1H3","BAVYZALUXZFZLV-UHFFFAOYSA-N" +"1708","C=C","[R1]/C=C\[R2]","28.054","28.031300128","1.2","2","0","0","0","0","0","C2H4","InChI=1S/C2H4/c1-2/h1-2H2","VGGSQFUCUMXWEO-UHFFFAOYSA-N" +"1709","CCC","[R1]CC([R2])C","44.097","44.062600256","1.84","3","0","0","0","0","0","C3H8","InChI=1S/C3H8/c1-3-2/h3H2,1-2H3","ATUOYWHBWRKTHZ-UHFFFAOYSA-N" +"1710","CCC","[R1]C(C)C[R2]","44.097","44.062600256","1.84","3","0","0","0","0","0","C3H8","InChI=1S/C3H8/c1-3-2/h3H2,1-2H3","ATUOYWHBWRKTHZ-UHFFFAOYSA-N" +"1711","COCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCO[R2]","185.227","185.11642672","-0.27","13","1","5","0","6","49.17","C8H15N3O2","InChI=1S/C8H15N3O2/c1-8-7-11(10-9-8)3-4-13-6-5-12-2/h7H,3-6H2,1-2H3","YGAWRRQZFQGZCQ-UHFFFAOYSA-N" +"1712","CCOCCOCCOCC1=CN(CCOCCOC)N=N1","[R1]CCOCCOCCOCC1=CN(N=N1)CCOCCOC[R2]","317.386","317.195070964","-0.91","22","1","8","0","15","76.86","C14H27N3O5","InChI=1S/C14H27N3O5/c1-3-19-8-9-21-10-11-22-13-14-12-17(16-15-14)4-5-20-7-6-18-2/h12H,3-11,13H2,1-2H3","JDWWYXOVVMNTHD-UHFFFAOYSA-N" +"1713","CC1=CN(CCCCCCO)N=N1","[R1]CC1=CN(N=N1)CCCCCCO[R2]","183.255","183.137162164","0.77","13","1","4","1","6","50.94","C9H17N3O","InChI=1S/C9H17N3O/c1-9-8-12(11-10-9)6-4-2-3-5-7-13/h8,13H,2-7H2,1H3","HOZOHESWDGGHPU-UHFFFAOYSA-N" +"1714","CC1=CN(CCOCCOCCOCCN2C=C(CO)N=N2)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCN2C=C(N=N2)CO[R2]","340.384","340.185903248","-1.87","24","2","10","1","13","109.34","C14H24N6O4","InChI=1S/C14H24N6O4/c1-13-10-19(17-15-13)2-4-22-6-8-24-9-7-23-5-3-20-11-14(12-21)16-18-20/h10-11,21H,2-9,12H2,1H3","FMIPTVYNDCJAIN-UHFFFAOYSA-N" +"1715","CCOCCCOCC","[R1]CCOCCCOCC[R2]","132.203","132.115029752","1.02","9","0","2","0","6","18.46","C7H16O2","InChI=1S/C7H16O2/c1-3-8-6-5-7-9-4-2/h3-7H2,1-2H3","IOQSSIPMPIYMDF-UHFFFAOYSA-N" +"1716","CCOCCCOCCCOCC","[R1]CCOCCCOCCCOCC[R2]","190.283","190.156894564","1.23","13","0","3","0","10","27.69","C10H22O3","InChI=1S/C10H22O3/c1-3-11-7-5-9-13-10-6-8-12-4-2/h3-10H2,1-2H3","GSAJQUMOODCIHD-UHFFFAOYSA-N" +"1717","O=CN1CCC(N2CCNCC2)CC1","[R1]C(=O)N1CCC(CC1)N2CCN(CC2)[R2]","197.282","197.152812228","0.22","14","2","3","1","2","35.58","C10H19N3O","InChI=1S/C10H19N3O/c14-9-12-5-1-10(2-6-12)13-7-3-11-4-8-13/h9-11H,1-8H2","UPZHIRZYGCKZQG-UHFFFAOYSA-N" +"1718","O=CN1CCCN(C2CCNCC2)CC1","[R1]C(=O)N1CCCN(CC1)C2CCN(CC2)[R2]","211.309","211.168462292","0.57","15","2","3","1","2","35.58","C11H21N3O","InChI=1S/C11H21N3O/c15-10-13-6-1-7-14(9-8-13)11-2-4-12-5-3-11/h10-12H,1-9H2","DTVFVWDARLXHTI-UHFFFAOYSA-N" +"1719","O=CN1CCCN(C2CCNCC2)CCC1","[R1]C(=O)N1CCCN(CCC1)C2CCN(CC2)[R2]","225.336","225.184112356","0.93","16","2","3","1","2","35.58","C12H23N3O","InChI=1S/C12H23N3O/c16-11-14-7-1-9-15(10-2-8-14)12-3-5-13-6-4-12/h11-13H,1-10H2","PBPLNFILSMPLNI-UHFFFAOYSA-N" +"1720","O=CN1CC2CC(C1)CN(C1CCNCC1)C2","[R1]C(=O)N1CC2CC(C1)CN(C2)C3CCN(CC3)[R2]","237.347","237.184112356","0.86","17","3","3","1","2","35.58","C13H23N3O","InChI=1S/C13H23N3O/c17-10-15-6-11-5-12(7-15)9-16(8-11)13-1-3-14-4-2-13/h10-14H,1-9H2","FJMZKZGNOZNWPE-UHFFFAOYSA-N" +"1721","O=CN1CC2(C1)CN(C1CCNCC1)C2","[R1]C(=O)N1CC2(C1)CN(C2)C3CCN(CC3)[R2]","209.293","209.152812228","0.11","15","3","3","1","2","35.58","C11H19N3O","InChI=1S/C11H19N3O/c15-9-13-5-11(6-13)7-14(8-11)10-1-3-12-4-2-10/h9-10,12H,1-8H2","LFCGXSPFBKZXCL-UHFFFAOYSA-N" +"1722","O=CN1CCC2(C1)CN(C1CCNCC1)C2","[R1]C(=O)N1CCC2(C1)CN(C2)C3CCN(CC3)[R2]","223.32","223.168462292","0.46","16","3","3","1","2","35.58","C12H21N3O","InChI=1S/C12H21N3O/c16-10-14-6-3-12(7-14)8-15(9-12)11-1-4-13-5-2-11/h10-11,13H,1-9H2","KLDRRTZJIZEPJM-UHFFFAOYSA-N" +"1723","O=CN1CCCN(C2CNC2)CC1","[R1]C(=O)N1CCCN(CC1)C2CN(C2)[R2]","183.255","183.137162164","-0.14","13","2","3","1","2","35.58","C9H17N3O","InChI=1S/C9H17N3O/c13-8-11-2-1-3-12(5-4-11)9-6-10-7-9/h8-10H,1-7H2","JULMRFPUHMJPNX-UHFFFAOYSA-N" +"1724","O=CN1CC2(C1)CN(C1CNC1)C2","[R1]C(=O)N1CC2(C1)CN(C2)C3CN(C3)[R2]","181.239","181.1215121","-0.61","13","3","3","1","2","35.58","C9H15N3O","InChI=1S/C9H15N3O/c13-7-11-3-9(4-11)5-12(6-9)8-1-10-2-8/h7-8,10H,1-6H2","XCHLLEGBQREJAV-UHFFFAOYSA-N" +"1725","O=CN1CCC(CN2CCNCC2)CC1","[R1]C(=O)N1CCC(CC1)CN2CCN(CC2)[R2]","211.309","211.168462292","0.41","15","2","3","1","3","35.58","C11H21N3O","InChI=1S/C11H21N3O/c15-10-14-5-1-11(2-6-14)9-13-7-3-12-4-8-13/h10-12H,1-9H2","CEBPXQFPGUKWFI-UHFFFAOYSA-N" +"1726","O=CN1CC2(CNC2)C1","[R1]C(=O)N1CC2(C1)CN(C2)[R2]","126.159","126.07931294","-0.48","9","2","2","1","1","32.34","C6H10N2O","InChI=1S/C6H10N2O/c9-5-8-3-6(4-8)1-7-2-6/h5,7H,1-4H2","XLSATFKENJHEBK-UHFFFAOYSA-N" +"1727","O=CN1C[C@@H]2C[C@H]1CN2C1CNC1","[R1]C(=O)N1C[C@@H]2C[C@H]1CN2C3CN(C3)[R2]","181.239","181.1215121","-0.23","13","3","3","1","2","35.58","C9H15N3O","InChI=1S/C9H15N3O/c13-6-11-4-8-1-7(11)5-12(8)9-2-10-3-9/h6-10H,1-5H2/t7-,8-/m0/s1","VUHHNXFUEZEQIH-YUMQZZPRSA-N" +"1728","O=CN1C[C@H]2C[C@@H]1CN2C1CNC1","[R1]C(=O)N1C[C@H]2C[C@@H]1CN2C3CN(C3)[R2]","181.239","181.1215121","-0.23","13","3","3","1","2","35.58","C9H15N3O","InChI=1S/C9H15N3O/c13-6-11-4-8-1-7(11)5-12(8)9-2-10-3-9/h6-10H,1-5H2/t7-,8-/m1/s1","VUHHNXFUEZEQIH-HTQZYQBOSA-N" +"1729","O=CN1CCC(C2CNC2)CC1","[R1]C(=O)N1CCC(CC1)C2CN(C2)[R2]","168.24","168.126263132","0.63","12","2","2","1","2","32.34","C9H16N2O","InChI=1S/C9H16N2O/c12-7-11-3-1-8(2-4-11)9-5-10-6-9/h7-10H,1-6H2","QTQJTCBJIVRVRZ-UHFFFAOYSA-N" +"1730","N#CC1(N2CCN(C=O)CC2)CNC1","[R1]C(=O)N1CCN(CC1)C2(CN(C2)[R2])C#N","194.238","194.116761068","-0.92","14","2","4","1","2","59.37","C9H14N4O","InChI=1S/C9H14N4O/c10-5-9(6-11-7-9)13-3-1-12(8-14)2-4-13/h8,11H,1-4,6-7H2","RSGQYNQNHUMTRC-UHFFFAOYSA-N" +"1731","O=CN1CC(N2CCNCC2)C1","[R1]C(=O)N1CC(C1)N2CCN(CC2)[R2]","169.228","169.1215121","-0.5","12","2","3","1","2","35.58","C8H15N3O","InChI=1S/C8H15N3O/c12-7-10-5-8(6-10)11-3-1-9-2-4-11/h7-9H,1-6H2","OUUCSVZJJFPCDS-UHFFFAOYSA-N" +"1732","O=C(CO)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CO[R2]","144.174","144.089877624","-1.59","10","1","3","2","1","52.57","C6H12N2O2","InChI=1S/C6H12N2O2/c9-5-6(10)8-3-1-7-2-4-8/h7,9H,1-5H2","YKZWLZLFBNIZCC-UHFFFAOYSA-N" +"1733","NCCCO","[R1]NCCCO[R2]","75.111","75.068413908","-1.04","5","0","2","2","2","46.25","C3H9NO","InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2","WUGQZFFCHPXWKQ-UHFFFAOYSA-N" +"1734","NCCN","[R1]NCCN[R2]","60.1","60.068748256","-1.66","4","0","2","2","1","52.04","C2H8N2","InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","PIICEJLVQHRZGT-UHFFFAOYSA-N" +"1735","NCCCCN","[R1]NCCCCN[R2]","88.154","88.100048384","-0.94","6","0","2","2","3","52.04","C4H12N2","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","KIDHWZJUCRJVML-UHFFFAOYSA-N" +"1736","NCCCCCCN","[R1]NCCCCCCN[R2]","116.208","116.131348512","-0.23","8","0","2","2","5","52.04","C6H16N2","InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2","NAQMVNRVTILPCV-UHFFFAOYSA-N" +"1737","NCCCCCCCCN","[R1]NCCCCCCCCN[R2]","144.262","144.16264864","0.86","10","0","2","2","7","52.04","C8H20N2","InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2","PWGJDPKCLMLPJW-UHFFFAOYSA-N" +"1738","NCCOCCOCCN","[R1]NCCOCCOCCN[R2]","148.206","148.121177752","-1.95","10","0","4","2","7","70.5","C6H16N2O2","InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2","IWBOPFCKHIJFMS-UHFFFAOYSA-N" +"1739","NCCCN","[R1]NCCCN[R2]","74.127","74.08439832","-1.3","5","0","2","2","2","52.04","C3H10N2","InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2","XFNJVJPLKCPIBV-UHFFFAOYSA-N" +"1740","NCCCO","[R1]OCCCN[R2]","75.111","75.068413908","-1.04","5","0","2","2","2","46.25","C3H9NO","InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2","WUGQZFFCHPXWKQ-UHFFFAOYSA-N" +"1741","NCCCCO","[R1]OCCCCN[R2]","89.138","89.084063972","-0.68","6","0","2","2","3","46.25","C4H11NO","InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2","BLFRQYKZFKYQLO-UHFFFAOYSA-N" +"1742","NCCCCCO","[R1]OCCCCCN[R2]","103.165","103.099714036","-0.33","7","0","2","2","4","46.25","C5H13NO","InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2","LQGKDMHENBFVRC-UHFFFAOYSA-N" +"1743","NCCCCCCO","[R1]OCCCCCCN[R2]","117.192","117.1153641","0.03","8","0","2","2","5","46.25","C6H15NO","InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2","SUTWPJHCRAITLU-UHFFFAOYSA-N" +"1744","NCCOCCOCCO","[R1]OCCOCCOCCN[R2]","149.19","149.10519334","-1.69","10","0","4","2","7","64.71","C6H15NO3","InChI=1S/C6H15NO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-7H2","ASDQMECUMYIVBG-UHFFFAOYSA-N" +"1745","NCCOCCO","[R1]OCCOCCN[R2]","105.137","105.078978592","-1.55","7","0","3","2","4","55.48","C4H11NO2","InChI=1S/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2","GIAFURWZWWWBQT-UHFFFAOYSA-N" +"1746","NCCOCCOCCOCCO","[R1]OCCOCCOCCOCCN[R2]","193.243","193.131408088","-1.84","13","0","5","2","10","73.94","C8H19NO4","InChI=1S/C8H19NO4/c9-1-3-11-5-7-13-8-6-12-4-2-10/h10H,1-9H2","ANOJXMUSDYSKET-UHFFFAOYSA-N" +"1747","CC(N)CCO","[R1]OCCC(C)N[R2]","89.138","89.084063972","-0.61","6","0","2","2","2","46.25","C4H11NO","InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3","AGMZSYQMSHMXLT-UHFFFAOYSA-N" +"1748","CCCCCCCNC=O","[R1]C(=O)NCCCCCCC[R2]","143.23","143.131014164","3.02","10","0","1","1","7","29.1","C8H17NO","InChI=1S/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)","YAUHDTOEJHVKJO-UHFFFAOYSA-N" +"1749","CCCCCCN","[R1]CCCCCCN[R2]","101.193","101.12044948","1.62","7","0","1","1","4","26.02","C6H15N","InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3","BMVXCPBXGZKUPN-UHFFFAOYSA-N" +"1750","CCN","[R1]CCN[R2]","45.085","45.057849224","-0.35","3","0","1","1","0","26.02","C2H7N","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3","QUSNBJAOOMFDIB-UHFFFAOYSA-N" +"1751","C1CNC1","[R1]C1CN(C1)[R2]","57.096","57.057849224","-0.07","4","1","1","1","0","12.03","C3H7N","InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2","HONIICLYMWZJFZ-UHFFFAOYSA-N" +"1752","CN1CCN(CCC2CNC2)CC1","[R1]C1(CN(C1)[R2])CCN2CCN(CC2)C","183.299","183.173547672","0.03","13","2","3","1","3","18.51","C10H21N3","InChI=1S/C10H21N3/c1-12-4-6-13(7-5-12)3-2-10-8-11-9-10/h10-11H,2-9H2,1H3","BZCCKYUASUQBEL-UHFFFAOYSA-N" +"1753","O=CCCCCCCCCCCCO","[R1]C(=O)CCCCCCCCCCCO[R2]","200.322","200.177630008","3.3","14","0","2","1","11","37.3","C12H24O2","InChI=1S/C12H24O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h11,14H,1-10,12H2","XKBXXRNKFGIWNV-UHFFFAOYSA-N" +"1754","O=CCCCCCCCCCCCCCO","[R1]C(=O)CCCCCCCCCCCCCO[R2]","228.376","228.208930136","4.38","16","0","2","1","13","37.3","C14H28O2","InChI=1S/C14H28O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h13,16H,1-12,14H2","GMGMCTIUFDGQLA-UHFFFAOYSA-N" +"1755","O=CCCCCCCCCCCCCCCCO","[R1]C(=O)CCCCCCCCCCCCCCCO[R2]","256.43","256.240230264","5.46","18","0","2","1","15","37.3","C16H32O2","InChI=1S/C16H32O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h15,18H,1-14,16H2","NPNZIZYGFQAUKD-UHFFFAOYSA-N" +"1756","O=CCCCCCCCCCCCCCCCCCO","[R1]C(=O)CCCCCCCCCCCCCCCCCO[R2]","284.484","284.271530392","6.55","20","0","2","1","17","37.3","C18H36O2","InChI=1S/C18H36O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h17,20H,1-16,18H2","DURILPAUBPCCDX-UHFFFAOYSA-N" +"1757","O=CCOCCO","[R1]C(=O)COCCO[R2]","104.105","104.047344116","-1.08","7","0","3","1","4","46.53","C4H8O3","InChI=1S/C4H8O3/c5-1-3-7-4-2-6/h1,6H,2-4H2","DSGGHBUAHUMMHN-UHFFFAOYSA-N" +"1758","O=CCCOCCO","[R1]C(=O)CCOCCO[R2]","118.132","118.06299418","-1.17","8","0","3","1","5","46.53","C5H10O3","InChI=1S/C5H10O3/c6-2-1-4-8-5-3-7/h2,7H,1,3-5H2","GNSPBEKHJNYOTG-UHFFFAOYSA-N" +"1759","O=CCCOCCOCCCO","[R1]C(=O)CCOCCOCCCO[R2]","176.212","176.104858992","-0.96","12","0","4","1","9","55.76","C8H16O4","InChI=1S/C8H16O4/c9-3-1-5-11-7-8-12-6-2-4-10/h3,10H,1-2,4-8H2","OVXSZTKVFDRODE-UHFFFAOYSA-N" +"1760","CC1=CC=C(C2CCNCC2)C=C1","[R1]CC1=CC=C(C=C1)C2CCN(CC2)[R2]","175.275","175.136099544","2.4","13","2","1","1","1","12.03","C12H17N","InChI=1S/C12H17N/c1-10-2-4-11(5-3-10)12-6-8-13-9-7-12/h2-5,12-13H,6-9H2,1H3","UWILYNPREMNRTF-UHFFFAOYSA-N" +"1761","CC1CCNC1","[R1]CC1CCN(C1)[R2]","85.15","85.089149352","0.72","6","1","1","1","0","12.03","C5H11N","InChI=1S/C5H11N/c1-5-2-3-6-4-5/h5-6H,2-4H2,1H3","KYINPWAJIVTFBW-UHFFFAOYSA-N" +"1762","CC1CC2(CNC2)C1","[R1]CC1CC2(C1)CN(C2)[R2]","111.188","111.104799416","0.97","8","2","1","1","0","12.03","C7H13N","InChI=1S/C7H13N/c1-6-2-7(3-6)4-8-5-7/h6,8H,2-5H2,1H3","WTCFBROQCNCRKV-UHFFFAOYSA-N" +"1763","O=CCC1=CC=C(N2CCNCC2)C=C1","[R1]C(=O)CC1=CC=C(C=C1)N2CCN(CC2)[R2]","204.273","204.126263132","0.79","15","2","3","1","3","32.34","C12H16N2O","InChI=1S/C12H16N2O/c15-10-5-11-1-3-12(4-2-11)14-8-6-13-7-9-14/h1-4,10,13H,5-9H2","STSRIQNUWRXCOA-UHFFFAOYSA-N" +"1764","O=CCC1CCNCC1","[R1]C(=O)CC1CCN(CC1)[R2]","127.187","127.099714036","-0.02","9","1","2","1","2","29.1","C7H13NO","InChI=1S/C7H13NO/c9-6-3-7-1-4-8-5-2-7/h6-8H,1-5H2","UHPODXWWSMJMMM-UHFFFAOYSA-N" +"1765","O=CCC1CCNC1","[R1]C(=O)CC1CCN(C1)[R2]","113.16","113.084063972","-0.38","8","1","2","1","2","29.1","C6H11NO","InChI=1S/C6H11NO/c8-4-2-6-1-3-7-5-6/h4,6-7H,1-3,5H2","NXWTTWZLCRFKNW-UHFFFAOYSA-N" +"1766","O=CCC1CNC1","[R1]C(=O)CC1CN(C1)[R2]","99.133","99.068413908","-0.74","7","1","2","1","2","29.1","C5H9NO","InChI=1S/C5H9NO/c7-2-1-5-3-6-4-5/h2,5-6H,1,3-4H2","WWMGHXIFPOPXSH-UHFFFAOYSA-N" +"1767","O=CCC1CC2(CNC2)C1","[R1]C(=O)CC1CC2(C1)CN(C2)[R2]","139.198","139.099714036","-0.14","10","2","2","1","2","29.1","C8H13NO","InChI=1S/C8H13NO/c10-2-1-7-3-8(4-7)5-9-6-8/h2,7,9H,1,3-6H2","CSFCHYVFWYQVMR-UHFFFAOYSA-N" +"1768","O=CC1=CC=C(C2CCNCC2)C=C1","[R1]C(=O)C1=CC=C(C=C1)C2CCN(CC2)[R2]","189.258","189.1153641","1.5","14","2","2","1","2","29.1","C12H15NO","InChI=1S/C12H15NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-4,9,12-13H,5-8H2","LQIMSVVWWBJMKQ-UHFFFAOYSA-N" +"1769","O=CC1CCNC1","[R1]C(=O)C1CCN(C1)[R2]","99.133","99.068413908","-0.6","7","1","2","1","1","29.1","C5H9NO","InChI=1S/C5H9NO/c7-4-5-1-2-6-3-5/h4-6H,1-3H2","KDOLGICVVPEEHO-UHFFFAOYSA-N" +"1770","O=CC1CC2(CNC2)C1","[R1]C(=O)C1CC2(C1)CN(C2)[R2]","125.171","125.084063972","-0.36","9","2","2","1","1","29.1","C7H11NO","InChI=1S/C7H11NO/c9-3-6-1-7(2-6)4-8-5-7/h3,6,8H,1-2,4-5H2","DGFOXGKHFWJQBY-UHFFFAOYSA-N" +"1771","CC(=O)NCCNC(C)=O","[R1]CC(=O)NCCNC(=O)C[R2]","144.174","144.089877624","-1.14","10","0","2","2","3","58.2","C6H12N2O2","InChI=1S/C6H12N2O2/c1-5(9)7-3-4-8-6(2)10/h3-4H2,1-2H3,(H,7,9)(H,8,10)","WNYIBZHOMJZDKN-UHFFFAOYSA-N" +"1772","CC(=O)NCCCNC(C)=O","[R1]CC(=O)NCCCNC(=O)C[R2]","158.201","158.105527688","-0.79","11","0","2","2","4","58.2","C7H14N2O2","InChI=1S/C7H14N2O2/c1-6(10)8-4-3-5-9-7(2)11/h3-5H2,1-2H3,(H,8,10)(H,9,11)","ZKNABVGKDQELOH-UHFFFAOYSA-N" +"1773","CC(=O)NCCCCNC(C)=O","[R1]CC(=O)NCCCCNC(=O)C[R2]","172.228","172.121177752","-0.43","12","0","2","2","5","58.2","C8H16N2O2","InChI=1S/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12)","KFBMJMUYUQWEOA-UHFFFAOYSA-N" +"1774","CC(=O)NCCCCCCNC(C)=O","[R1]CC(=O)NCCCCCCNC(=O)C[R2]","200.282","200.15247788","0.28","14","0","2","2","7","58.2","C10H20N2O2","InChI=1S/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)","BNQSTAOJRULKNX-UHFFFAOYSA-N" +"1775","CC(=O)NCCCCCCCCNC(C)=O","[R1]CC(=O)NCCCCCCCCNC(=O)C[R2]","228.336","228.183778008","1.37","16","0","2","2","9","58.2","C12H24N2O2","InChI=1S/C12H24N2O2/c1-11(15)13-9-7-5-3-4-6-8-10-14-12(2)16/h3-10H2,1-2H3,(H,13,15)(H,14,16)","UGFBHJIHDZREFU-UHFFFAOYSA-N" +"1776","CC(=O)NCCCCCCCCCCNC(C)=O","[R1]CC(=O)NCCCCCCCCCCNC(=O)C[R2]","256.39","256.215078136","2.45","18","0","2","2","11","58.2","C14H28N2O2","InChI=1S/C14H28N2O2/c1-13(17)15-11-9-7-5-3-4-6-8-10-12-16-14(2)18/h3-12H2,1-2H3,(H,15,17)(H,16,18)","ZXGNDEDCKFURJV-UHFFFAOYSA-N" +"1777","CCC(=O)NCCNC(C)=O","[R1]CCC(=O)NCCNC(=O)C[R2]","158.201","158.105527688","-0.67","11","0","2","2","4","58.2","C7H14N2O2","InChI=1S/C7H14N2O2/c1-3-7(11)9-5-4-8-6(2)10/h3-5H2,1-2H3,(H,8,10)(H,9,11)","RWLCUOOKQMRUPS-UHFFFAOYSA-N" +"1778","CCC(=O)NCCCNC(C)=O","[R1]CCC(=O)NCCCNC(=O)C[R2]","172.228","172.121177752","-0.32","12","0","2","2","5","58.2","C8H16N2O2","InChI=1S/C8H16N2O2/c1-3-8(12)10-6-4-5-9-7(2)11/h3-6H2,1-2H3,(H,9,11)(H,10,12)","XVKSARSRWRQICD-UHFFFAOYSA-N" +"1779","CCC(=O)NCCCCNC(C)=O","[R1]CCC(=O)NCCCCNC(=O)C[R2]","186.255","186.136827816","0.04","13","0","2","2","6","58.2","C9H18N2O2","InChI=1S/C9H18N2O2/c1-3-9(13)11-7-5-4-6-10-8(2)12/h3-7H2,1-2H3,(H,10,12)(H,11,13)","QDLQFKFRXFRHSP-UHFFFAOYSA-N" +"1780","CCC(=O)NCCCCCNC(C)=O","[R1]CCC(=O)NCCCCCNC(=O)C[R2]","200.282","200.15247788","0.4","14","0","2","2","7","58.2","C10H20N2O2","InChI=1S/C10H20N2O2/c1-3-10(14)12-8-6-4-5-7-11-9(2)13/h3-8H2,1-2H3,(H,11,13)(H,12,14)","VPLZRTJTSUQRDW-UHFFFAOYSA-N" +"1781","CCC(=O)NCCOCCNC(C)=O","[R1]CCC(=O)NCCOCCNC(=O)C[R2]","202.254","202.131742436","-0.82","14","0","3","2","7","67.43","C9H18N2O3","InChI=1S/C9H18N2O3/c1-3-9(13)11-5-7-14-6-4-10-8(2)12/h3-7H2,1-2H3,(H,10,12)(H,11,13)","TTYHFRLSTFXKQR-UHFFFAOYSA-N" +"1782","CCC(=O)NCCOCCOCCNC(C)=O","[R1]CCC(=O)NCCOCCOCCNC(=O)C[R2]","246.307","246.157957184","-0.97","17","0","4","2","10","76.66","C11H22N2O4","InChI=1S/C11H22N2O4/c1-3-11(15)13-5-7-17-9-8-16-6-4-12-10(2)14/h3-9H2,1-2H3,(H,12,14)(H,13,15)","ULGUJCAFXWTMJG-UHFFFAOYSA-N" +"1783","CCC(=O)NCCOCCOCCOCCNC(C)=O","[R1]CCC(=O)NCCOCCOCCOCCNC(=O)C[R2]","290.36","290.184171932","-1.12","20","0","5","2","13","85.89","C13H26N2O5","InChI=1S/C13H26N2O5/c1-3-13(17)15-5-7-19-9-11-20-10-8-18-6-4-14-12(2)16/h3-11H2,1-2H3,(H,14,16)(H,15,17)","YJUWWGNERMWNHK-UHFFFAOYSA-N" +"1784","CC(=O)NCC=O","[R1]C(=O)CNC(=O)C[R2]","101.105","101.047678464","-0.93","7","0","2","1","2","46.17","C4H7NO2","InChI=1S/C4H7NO2/c1-4(7)5-2-3-6/h3H,2H2,1H3,(H,5,7)","KCRRYOSHXIMXSZ-UHFFFAOYSA-N" +"1785","CC(=O)NCCC=O","[R1]C(=O)CCNC(=O)C[R2]","115.132","115.063328528","-1.03","8","0","2","1","3","46.17","C5H9NO2","InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)","ARJPPNFIEQKVBB-UHFFFAOYSA-N" +"1786","CC(=O)NCCCC=O","[R1]C(=O)CCCNC(=O)C[R2]","129.159","129.078978592","-0.67","9","0","2","1","4","46.17","C6H11NO2","InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)","DDSLGZOYEPKPSJ-UHFFFAOYSA-N" +"1787","CC(=O)NCCCCC=O","[R1]C(=O)CCCCNC(=O)C[R2]","143.186","143.094628656","-0.31","10","0","2","1","5","46.17","C7H13NO2","InChI=1S/C7H13NO2/c1-7(10)8-5-3-2-4-6-9/h6H,2-5H2,1H3,(H,8,10)","CMKXYMURJCKXEU-UHFFFAOYSA-N" +"1788","CC(=O)NCCCCCC=O","[R1]C(=O)CCCCCNC(=O)C[R2]","157.213","157.11027872","0.05","11","0","2","1","6","46.17","C8H15NO2","InChI=1S/C8H15NO2/c1-8(11)9-6-4-2-3-5-7-10/h7H,2-6H2,1H3,(H,9,11)","LKNUIOZKLGQZEF-UHFFFAOYSA-N" +"1789","CC(=O)NCCCCCCCC=O","[R1]C(=O)CCCCCCCNC(=O)C[R2]","185.267","185.141578848","1.13","13","0","2","1","8","46.17","C10H19NO2","InChI=1S/C10H19NO2/c1-10(13)11-8-6-4-2-3-5-7-9-12/h9H,2-8H2,1H3,(H,11,13)","MCEDGEZMTOLISW-UHFFFAOYSA-N" +"1790","CC(=O)NCCCCCCCCC=O","[R1]C(=O)CCCCCCCCNC(=O)C[R2]","199.294","199.157228912","1.67","14","0","2","1","9","46.17","C11H21NO2","InChI=1S/C11H21NO2/c1-11(14)12-9-7-5-3-2-4-6-8-10-13/h10H,2-9H2,1H3,(H,12,14)","PCAYNDWCAWUECR-UHFFFAOYSA-N" +"1791","CC(=O)NCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCNC(=O)C[R2]","213.321","213.172878976","2.21","15","0","2","1","10","46.17","C12H23NO2","InChI=1S/C12H23NO2/c1-12(15)13-10-8-6-4-2-3-5-7-9-11-14/h11H,2-10H2,1H3,(H,13,15)","JQKBWUJBHGOXKD-UHFFFAOYSA-N" +"1792","CC(=O)NCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCNC(=O)C[R2]","227.348","227.18852904","2.75","16","0","2","1","11","46.17","C13H25NO2","InChI=1S/C13H25NO2/c1-13(16)14-11-9-7-5-3-2-4-6-8-10-12-15/h12H,2-11H2,1H3,(H,14,16)","BVCUSMWLJJDLQZ-UHFFFAOYSA-N" +"1793","CCCN","[R1]CCCN[R2]","59.112","59.073499288","0.18","4","0","1","1","1","26.02","C3H9N","InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","WGYKZJWCGVVSQN-UHFFFAOYSA-N" +"1794","NC1CCNCC1","[R1]N1CCC(CC1)N[R2]","100.165","100.100048384","-0.59","7","1","2","2","0","38.05","C5H12N2","InChI=1S/C5H12N2/c6-5-1-3-7-4-2-5/h5,7H,1-4,6H2","BCIIMDOZSUCSEN-UHFFFAOYSA-N" +"1795","C1CC(C2CNC2)CCN1","[R1]N1CCC(CC1)C2CN(C2)[R2]","140.23","140.131348512","0.14","10","2","2","2","1","24.06","C8H16N2","InChI=1S/C8H16N2/c1-3-9-4-2-7(1)8-5-10-6-8/h7-10H,1-6H2","BXGJTOWQMBDJGT-UHFFFAOYSA-N" +"1796","C1CC(C2CCNCC2)CCN1","[R1]N1CCC(CC1)C2CCN(CC2)[R2]","168.284","168.16264864","0.86","12","2","2","2","1","24.06","C10H20N2","InChI=1S/C10H20N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h9-12H,1-8H2","PRNRUOJLUPUJDN-UHFFFAOYSA-N" +"1797","NC1CC2(CCNCC2)C1","[R1]N1CCC2(CC1)CC(C2)N[R2]","140.23","140.131348512","0.01","10","2","2","2","0","38.05","C8H16N2","InChI=1S/C8H16N2/c9-7-5-8(6-7)1-3-10-4-2-8/h7,10H,1-6,9H2","LQZWTOSNZDCFCP-UHFFFAOYSA-N" +"1798","NC1CCC2(CCNCC2)CC1","[R1]N1CCC2(CCC(CC2)N[R2])CC1","168.284","168.16264864","0.73","12","2","2","2","0","38.05","C10H20N2","InChI=1S/C10H20N2/c11-9-1-3-10(4-2-9)5-7-12-8-6-10/h9,12H,1-8,11H2","DDFMKJGKLXQGTG-UHFFFAOYSA-N" +"1799","NC1CCC2(CC1)CNC2","[R1]N1CC2(C1)CCC(CC2)N[R2]","140.23","140.131348512","0.01","10","2","2","2","0","38.05","C8H16N2","InChI=1S/C8H16N2/c9-7-1-3-8(4-2-7)5-10-6-8/h7,10H,1-6,9H2","QKNQYXKYXHFEMP-UHFFFAOYSA-N" +"1800","NC1CC2(CNC2)C1","[R1]N1CC2(C1)CC(C2)N[R2]","112.176","112.100048384","-0.7","8","2","2","2","0","38.05","C6H12N2","InChI=1S/C6H12N2/c7-5-1-6(2-5)3-8-4-6/h5,8H,1-4,7H2","LWEPLASGBUWJDR-UHFFFAOYSA-N" +"1801","CCCCCCCCCCCN","[R1]CCCCCCCCCCCN[R2]","171.328","171.1986998","4.33","12","0","1","1","9","26.02","C11H25N","InChI=1S/C11H25N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-12H2,1H3","QFKMMXYLAPZKIB-UHFFFAOYSA-N" +"1802","CCCN1CCN(CCCCCCO)CC1","[R1]CCCN1CCN(CC1)CCCCCCO[R2]","228.38","228.220163516","1.71","16","1","3","1","8","26.71","C13H28N2O","InChI=1S/C13H28N2O/c1-2-7-14-9-11-15(12-10-14)8-5-3-4-6-13-16/h16H,2-13H2,1H3","KDFAVSWJCOUJJZ-UHFFFAOYSA-N" +"1803","CCCN1CCN(CCOCCOCCO)CC1","[R1]CCCN1CCN(CC1)CCOCCOCCO[R2]","260.378","260.209992756","-0.01","18","1","5","1","10","45.17","C13H28N2O3","InChI=1S/C13H28N2O3/c1-2-3-14-4-6-15(7-5-14)8-10-17-12-13-18-11-9-16/h16H,2-13H2,1H3","UDBXHHYPDONXFQ-UHFFFAOYSA-N" +"1804","CCCN(C)CCOCCOCCO","[R1]CCCN(C)CCOCCOCCO[R2]","205.298","205.167793596","0.18","14","0","4","1","10","41.93","C10H23NO3","InChI=1S/C10H23NO3/c1-3-4-11(2)5-7-13-9-10-14-8-6-12/h12H,3-10H2,1-2H3","WGEIFZBNXOFSJP-UHFFFAOYSA-N" +"1806","NCCOCCC=O","[R1]C(=O)CCOCCN[R2]","117.148","117.078978592","-1.43","8","0","3","1","5","52.32","C5H11NO2","InChI=1S/C5H11NO2/c6-2-5-8-4-1-3-7/h3H,1-2,4-6H2","FMMSVMUEFGAAEJ-UHFFFAOYSA-N" +"1807","NCCOCCC(=O)NCCC=O","[R1]C(=O)CCNC(=O)CCOCCN[R2]","188.227","188.116092372","-2.18","13","0","4","2","8","81.42","C8H16N2O3","InChI=1S/C8H16N2O3/c9-3-7-13-6-2-8(12)10-4-1-5-11/h5H,1-4,6-7,9H2,(H,10,12)","BEPBVBPNKSSQLY-UHFFFAOYSA-N" +"1808","NCCOCCC(=O)NCCCC=O","[R1]C(=O)CCCNC(=O)CCOCCN[R2]","202.254","202.131742436","-1.82","14","0","4","2","9","81.42","C9H18N2O3","InChI=1S/C9H18N2O3/c10-4-8-14-7-3-9(13)11-5-1-2-6-12/h6H,1-5,7-8,10H2,(H,11,13)","OYOFIGOYINMSNM-UHFFFAOYSA-N" +"1809","NCCOCCC(=O)NCCCCC=O","[R1]C(=O)CCCCNC(=O)CCOCCN[R2]","216.281","216.1473925","-1.47","15","0","4","2","10","81.42","C10H20N2O3","InChI=1S/C10H20N2O3/c11-5-9-15-8-4-10(14)12-6-2-1-3-7-13/h7H,1-6,8-9,11H2,(H,12,14)","AYMOJEBVAWYXFT-UHFFFAOYSA-N" +"1810","NCCOCCC(=O)NCCCCCC=O","[R1]C(=O)CCCCCNC(=O)CCOCCN[R2]","230.308","230.163042564","-1.11","16","0","4","2","11","81.42","C11H22N2O3","InChI=1S/C11H22N2O3/c12-6-10-16-9-5-11(15)13-7-3-1-2-4-8-14/h8H,1-7,9-10,12H2,(H,13,15)","AZKLMGCWOUYGTE-UHFFFAOYSA-N" +"1811","NCCOCCC(=O)NCCCCCCC=O","C(CCCNC(=O)CCOCCN)CCC=O","244.335","244.178692628","-0.57","17","0","4","2","12","81.42","C12H24N2O3","InChI=1S/C12H24N2O3/c13-7-11-17-10-6-12(16)14-8-4-2-1-3-5-9-15/h9H,1-8,10-11,13H2,(H,14,16)","JYMOGLGNJFCDPA-UHFFFAOYSA-N" +"1812","NCCOCCC(=O)NCCOCCC=O","[R1]C(=O)CCOCCNC(=O)CCOCCN[R2]","232.28","232.14230712","-2.33","16","0","5","2","11","90.65","C10H20N2O4","InChI=1S/C10H20N2O4/c11-3-8-16-7-2-10(14)12-4-9-15-6-1-5-13/h5H,1-4,6-9,11H2,(H,12,14)","OGPVTQJVVRFJIJ-UHFFFAOYSA-N" +"1813","NCCOCCC(=O)NCCOCCOCCC=O","[R1]C(=O)CCOCCOCCNC(=O)CCOCCN[R2]","276.333","276.168521868","-2.48","19","0","6","2","14","99.88","C12H24N2O5","InChI=1S/C12H24N2O5/c13-3-8-18-7-2-12(16)14-4-9-19-11-10-17-6-1-5-15/h5H,1-4,6-11,13H2,(H,14,16)","LSKXXJIHKIFYFO-UHFFFAOYSA-N" +"1814","NCCOCCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCOCCN[R2]","243.307","243.158291532","-2.09","17","1","5","1","7","75.87","C11H21N3O3","InChI=1S/C11H21N3O3/c12-2-10-17-9-1-11(16)14-5-3-13(4-6-14)7-8-15/h8H,1-7,9-10,12H2","MMGOHRRYOCFZTJ-UHFFFAOYSA-N" +"1815","NCCOCCOCCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCOCCOCCN[R2]","287.36","287.18450628","-2.24","20","1","6","1","10","85.1","C13H25N3O4","InChI=1S/C13H25N3O4/c14-2-10-20-12-11-19-9-1-13(18)16-5-3-15(4-6-16)7-8-17/h8H,1-7,9-12,14H2","LMMUUNBVRKTZJI-UHFFFAOYSA-N" +"1816","NCCOCCOCCOCCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCOCCOCCOCCN[R2]","331.413","331.210721028","-2.38","23","1","7","1","13","94.33","C15H29N3O5","InChI=1S/C15H29N3O5/c16-2-10-22-12-14-23-13-11-21-9-1-15(20)18-5-3-17(4-6-18)7-8-19/h8H,1-7,9-14,16H2","DUHQYJDVZILFQB-UHFFFAOYSA-N" +"1817","NCCOCCOCCOCCOCCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCOCCOCCOCCOCCN[R2]","375.466","375.236935776","-2.53","26","1","8","1","16","103.56","C17H33N3O6","InChI=1S/C17H33N3O6/c18-2-10-24-12-14-26-16-15-25-13-11-23-9-1-17(22)20-5-3-19(4-6-20)7-8-21/h8H,1-7,9-16,18H2","QTSMXQKYVHFDQW-UHFFFAOYSA-N" +"1818","NCCOCCOCCC(=O)NCCOCCC=O","[R1]C(=O)CCOCCNC(=O)CCOCCOCCN[R2]","276.333","276.168521868","-2.48","19","0","6","2","14","99.88","C12H24N2O5","InChI=1S/C12H24N2O5/c13-3-8-19-11-10-18-7-2-12(16)14-4-9-17-6-1-5-15/h5H,1-4,6-11,13H2,(H,14,16)","YTMSMXHQQFSSQQ-UHFFFAOYSA-N" +"1819","NCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCN[R2]","205.254","205.131408088","-1.72","14","0","5","1","11","70.78","C9H19NO4","InChI=1S/C9H19NO4/c10-2-5-13-7-9-14-8-6-12-4-1-3-11/h3H,1-2,4-10H2","PGRFVPHGKLDGEE-UHFFFAOYSA-N" +"1820","CCCCC(=O)N1CCN(CC=O)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CCCC[R2]","212.293","212.15247788","0.43","15","1","3","0","5","40.62","C11H20N2O2","InChI=1S/C11H20N2O2/c1-2-3-4-11(15)13-7-5-12(6-8-13)9-10-14/h10H,2-9H2,1H3","JKCBYHVDYCTUON-UHFFFAOYSA-N" +"1821","O=CCCCCNC(=O)CN1C=C(CO)N=N1","[R1]C(=O)CCCCNC(=O)CN1C=C(N=N1)CO[R2]","240.263","240.122240372","-1.57","17","1","6","2","8","97.11","C10H16N4O3","InChI=1S/C10H16N4O3/c15-5-3-1-2-4-11-10(17)7-14-6-9(8-16)12-13-14/h5-6,16H,1-4,7-8H2,(H,11,17)","SRBXKKOIQBPATN-UHFFFAOYSA-N" +"1822","NCCOCCOCCC=O","[R1]C(=O)CCOCCOCCN[R2]","161.201","161.10519334","-1.58","11","0","4","1","8","61.55","C7H15NO3","InChI=1S/C7H15NO3/c8-2-5-11-7-6-10-4-1-3-9/h3H,1-2,4-8H2","RSIPSQXYRVJWIX-UHFFFAOYSA-N" +"1823","NC(=O)CCCC1=C[NH]N=N1","[R1]N1C=C(N=N1)CCCC(=O)N[R2]","154.173","154.08546094","-0.83","11","1","3","2","4","84.66","C6H10N4O","InChI=1S/C6H10N4O/c7-6(11)3-1-2-5-4-8-10-9-5/h4H,1-3H2,(H2,7,11)(H,8,9,10)","ANCQFCNQJKOPSA-UHFFFAOYSA-N" +"1824","NCCOCCOCC1=C[NH]N=N1","[R1]N1C=C(N=N1)COCCOCCN[R2]","186.215","186.111675688","-1.73","13","1","5","2","7","86.05","C7H14N4O2","InChI=1S/C7H14N4O2/c8-1-2-12-3-4-13-6-7-5-9-11-10-7/h5H,1-4,6,8H2,(H,9,10,11)","INKNHOXKIWXLOG-UHFFFAOYSA-N" +"1825","CC(=O)NCCN","[R1]CC(=O)NCCN[R2]","102.137","102.07931294","-1.4","7","0","2","2","2","55.12","C4H10N2O","InChI=1S/C4H10N2O/c1-4(7)6-3-2-5/h2-3,5H2,1H3,(H,6,7)","DAKZISABEDGGSV-UHFFFAOYSA-N" +"1826","CC(=O)NCCCCCN","[R1]CC(=O)NCCCCCN[R2]","144.218","144.126263132","-0.33","10","0","2","2","5","55.12","C7H16N2O","InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)","RMOIHHAKNOFHOE-UHFFFAOYSA-N" +"1827","CC(=O)NCCCCCCCCN","[R1]CC(=O)NCCCCCCCCN[R2]","186.299","186.173213324","1.11","13","0","2","2","8","55.12","C10H22N2O","InChI=1S/C10H22N2O/c1-10(13)12-9-7-5-3-2-4-6-8-11/h2-9,11H2,1H3,(H,12,13)","GWPUBAZPNRZCKG-UHFFFAOYSA-N" +"1828","C#CCOCCC=O","[R1]C(=O)CCOCC#C[R2]","112.128","112.052429496","-0.37","8","0","2","0","4","26.3","C6H8O2","InChI=1S/C6H8O2/c1-2-5-8-6-3-4-7/h1,4H,3,5-6H2","ACFCJNZSJSCCHG-UHFFFAOYSA-N" +"1829","O=CCCOCCOCCO","[R1]C(=O)CCOCCOCCO[R2]","162.185","162.089208928","-1.32","11","0","4","1","8","55.76","C7H14O4","InChI=1S/C7H14O4/c8-2-1-4-10-6-7-11-5-3-9/h2,9H,1,3-7H2","ZKSBNGIEOHASBD-UHFFFAOYSA-N" +"1830","O=CCCOCCOCCOCCO","[R1]C(=O)CCOCCOCCOCCO[R2]","206.238","206.115423676","-1.47","14","0","5","1","11","64.99","C9H18O5","InChI=1S/C9H18O5/c10-2-1-4-12-6-8-14-9-7-13-5-3-11/h2,11H,1,3-9H2","WIGPMJSXLFKUQC-UHFFFAOYSA-N" +"1831","CC(=O)NCCOCCOCCNC(=O)C1CCNCC1","[R1]CC(=O)NCCOCCOCCNC(=O)C1CCN(CC1)[R2]","301.387","301.200156344","-1.41","21","1","5","3","10","88.69","C14H27N3O4","InChI=1S/C14H27N3O4/c1-12(18)16-6-8-20-10-11-21-9-7-17-14(19)13-2-4-15-5-3-13/h13,15H,2-11H2,1H3,(H,16,18)(H,17,19)","WKHOYEIQDGICBU-UHFFFAOYSA-N" +"1832","CCCOCCCOCCCCN","[R1]NCCCCOCCCOCCC[R2]","189.299","189.172878976","0.96","13","0","3","1","10","44.48","C10H23NO2","InChI=1S/C10H23NO2/c1-2-7-12-9-5-10-13-8-4-3-6-11/h2-11H2,1H3","GANLLXCSAIFQCW-UHFFFAOYSA-N" +"1833","NC(=O)COCCOCCCCCCC=O","[R1]C(=O)CCCCCCOCCOCC(=O)N[R2]","231.292","231.147058152","-0.08","16","0","4","1","12","78.62","C11H21NO4","InChI=1S/C11H21NO4/c12-11(14)10-16-9-8-15-7-5-3-1-2-4-6-13/h6H,1-5,7-10H2,(H2,12,14)","XIKFUGQYVDZTGR-UHFFFAOYSA-N" +"1834","COCCOCCCCCCC=O","[R1]C(=O)CCCCCCOCCOC[R2]","188.267","188.1412445","0.98","13","0","3","0","10","35.53","C10H20O3","InChI=1S/C10H20O3/c1-12-9-10-13-8-6-4-2-3-5-7-11/h7H,2-6,8-10H2,1H3","KBXMMYUGUUHDBJ-UHFFFAOYSA-N" +"1835","CCCCCCOCCOCC(N)=O","[R1]CCCCCCOCCOCC(=O)N[R2]","203.282","203.152143532","1.21","14","0","3","1","10","61.55","C10H21NO3","InChI=1S/C10H21NO3/c1-2-3-4-5-6-13-7-8-14-9-10(11)12/h2-9H2,1H3,(H2,11,12)","AOENKGUBNQUMAZ-UHFFFAOYSA-N" +"1836","NCCCC=O","[R1]C(=O)CCCN[R2]","87.122","87.068413908","-0.92","6","0","2","1","3","43.09","C4H9NO","InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2","DZQLQEYLEYWJIB-UHFFFAOYSA-N" +"1837","C=O","[R1]C(=O)[R2]","30.026","30.010564684","1.24","2","0","1","0","0","17.07","CH2O","InChI=1S/CH2O/c1-2/h1H2","WSFSSNUMVMOOMR-UHFFFAOYSA-N" +"1838","CN1CCN(C(=O)CC=O)CC1","[R1]C(=O)CC(=O)N1CCN(CC1)C[R2]","170.212","170.105527688","-0.83","12","1","3","0","2","40.62","C8H14N2O2","InChI=1S/C8H14N2O2/c1-9-3-5-10(6-4-9)8(12)2-7-11/h7H,2-6H2,1H3","AQHLKQVQEHNHSQ-UHFFFAOYSA-N" +"1839","CCCC(=O)N1CCC(C=O)CC1","[R1]C(=O)C1CCN(CC1)C(=O)CCC[R2]","183.251","183.125928784","0.51","13","1","2","0","3","37.38","C10H17NO2","InChI=1S/C10H17NO2/c1-2-3-10(13)11-6-4-9(8-12)5-7-11/h8-9H,2-7H2,1H3","BEHGLKANMILRJO-UHFFFAOYSA-N" +"1840","CN1C=C(C(=O)N2CCC(C=O)CC2)N=N1","[R1]C(=O)C1CCN(CC1)C(=O)C2=CN(N=N2)C[R2]","222.248","222.111675688","-0.56","16","2","5","0","2","68.09","C10H14N4O2","InChI=1S/C10H14N4O2/c1-13-6-9(11-12-13)10(16)14-4-2-8(7-15)3-5-14/h6-8H,2-5H2,1H3","KHEUBXCCBLCSPJ-UHFFFAOYSA-N" +"1841","NCCCCCCCCC=O","[R1]NCCCCCCCCC(=O)[R2]","157.257","157.146664228","1.42","11","0","2","1","8","43.09","C9H19NO","InChI=1S/C9H19NO/c10-8-6-4-2-1-3-5-7-9-11/h9H,1-8,10H2","CMAKSPFQPYGHSD-UHFFFAOYSA-N" +"1842","CCOCCCN","[R1]NCCCOCC[R2]","103.165","103.099714036","-0.14","7","0","2","1","4","35.25","C5H13NO","InChI=1S/C5H13NO/c1-2-7-5-3-4-6/h2-6H2,1H3","SOYBEXQHNURCGE-UHFFFAOYSA-N" +"1843","O=COCCOCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOCCOC(=O)[R2]","250.247","250.105252916","-0.41","17","0","7","0","14","80.29","C10H18O7","InChI=1S/C10H18O7/c11-9-16-7-5-14-3-1-13-2-4-15-6-8-17-10-12/h9-10H,1-8H2","FSHLEMVMDIKVQX-UHFFFAOYSA-N" +"1844","CCCCCCCO","[R1]OCCCCCCC[R2]","116.204","116.120115132","2.42","8","0","1","1","5","20.23","C7H16O","InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3","BBMCTIGTTCKYKF-UHFFFAOYSA-N" +"1845","O=CCCCCCO","[R1]OCCCCCC(=O)[R2]","116.16","116.083729624","0.05","8","0","2","1","5","37.3","C6H12O2","InChI=1S/C6H12O2/c7-5-3-1-2-4-6-8/h5,8H,1-4,6H2","FPFTWHJPEMPAGE-UHFFFAOYSA-N" +"1846","O=C(CO)NCCCCO","[R1]OCCCCNC(=O)CO[R2]","147.174","147.089543276","-1.08","10","0","3","3","5","69.56","C6H13NO3","InChI=1S/C6H13NO3/c8-4-2-1-3-7-6(10)5-9/h8-9H,1-5H2,(H,7,10)","CWSYIPMVNYAKIY-UHFFFAOYSA-N" +"1847","O=C(CO)NCCCCCCO","[R1]OCCCCCCNC(=O)CO[R2]","175.228","175.120843404","-0.37","12","0","3","3","7","69.56","C8H17NO3","InChI=1S/C8H17NO3/c10-6-4-2-1-3-5-9-8(12)7-11/h10-11H,1-7H2,(H,9,12)","FYIBSHKLOSAKHY-UHFFFAOYSA-N" +"1848","O=C(CO)NCCCCCCCCO","[R1]OCCCCCCCCNC(=O)CO[R2]","203.282","203.152143532","0.71","14","0","3","3","9","69.56","C10H21NO3","InChI=1S/C10H21NO3/c12-8-6-4-2-1-3-5-7-11-10(14)9-13/h12-13H,1-9H2,(H,11,14)","IMSYUHCXXMPXRH-UHFFFAOYSA-N" +"1849","O=C(CO)NCCNC(=O)CO","[R1]OCC(=O)NCCNC(=O)CO[R2]","176.172","176.079706864","-2.45","12","0","4","4","5","98.66","C6H12N2O4","InChI=1S/C6H12N2O4/c9-3-5(11)7-1-2-8-6(12)4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)","JCLARPFRZMLVOV-UHFFFAOYSA-N" +"1850","O=C(CO)NCCCCNC(=O)CO","[R1]OCC(=O)NCCCCNC(=O)CO[R2]","204.226","204.111006992","-1.74","14","0","4","4","7","98.66","C8H16N2O4","InChI=1S/C8H16N2O4/c11-5-7(13)9-3-1-2-4-10-8(14)6-12/h11-12H,1-6H2,(H,9,13)(H,10,14)","BLLSQOZCLBBJST-UHFFFAOYSA-N" +"1851","O=C(CO)NCCCCCCNC(=O)CO","[R1]OCC(=O)NCCCCCCNC(=O)CO[R2]","232.28","232.14230712","-1.02","16","0","4","4","9","98.66","C10H20N2O4","InChI=1S/C10H20N2O4/c13-7-9(15)11-5-3-1-2-4-6-12-10(16)8-14/h13-14H,1-8H2,(H,11,15)(H,12,16)","BCDDCZHVSFHGOG-UHFFFAOYSA-N" +"1852","CCCC(=O)NCCCN","[R1]NCCCNC(=O)CCC[R2]","144.218","144.126263132","-0.22","10","0","2","2","5","55.12","C7H16N2O","InChI=1S/C7H16N2O/c1-2-4-7(10)9-6-3-5-8/h2-6,8H2,1H3,(H,9,10)","BXJNBUDXKXZPLJ-UHFFFAOYSA-N" +"1853","CCCC(=O)NCCOCCOCCN","[R1]NCCOCCOCCNC(=O)CCC[R2]","218.297","218.163042564","-0.87","15","0","4","2","10","73.58","C10H22N2O3","InChI=1S/C10H22N2O3/c1-2-3-10(13)12-5-7-15-9-8-14-6-4-11/h2-9,11H2,1H3,(H,12,13)","YIMNLRJFSRIXOX-UHFFFAOYSA-N" +"1854","NCCOCCOCCOCCNC(=O)CO","[R1]NCCOCCOCCOCCNC(=O)CO[R2]","250.295","250.152871804","-2.5","17","0","6","3","12","103.04","C10H22N2O5","InChI=1S/C10H22N2O5/c11-1-3-15-5-7-17-8-6-16-4-2-12-10(14)9-13/h13H,1-9,11H2,(H,12,14)","JPFWMCUUVZAANT-UHFFFAOYSA-N" +"1855","C1CCN(C2CCNCC2)CC1","[R1]C1CCN(CC1)C2CCN(CC2)[R2]","168.284","168.16264864","1.23","12","2","2","1","1","15.27","C10H20N2","InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2","QDVBKXJMLILLLB-UHFFFAOYSA-N" +"1856","CC1CCN(C2CNC2)CC1","[R1]CC1CCN(CC1)C2CN(C2)[R2]","154.257","154.146998576","0.96","11","2","2","1","1","15.27","C9H18N2","InChI=1S/C9H18N2/c1-8-2-4-11(5-3-8)9-6-10-7-9/h8-10H,2-7H2,1H3","LSIKSBOLKDWDFG-UHFFFAOYSA-N" +"1857","CC1CCN(CCC2CCNCC2)CC1","[R1]CC1CCN(CC1)CCC2CCN(CC2)[R2]","210.365","210.209598832","2.22","15","2","2","1","3","15.27","C13H26N2","InChI=1S/C13H26N2/c1-12-4-9-15(10-5-12)11-6-13-2-7-14-8-3-13/h12-14H,2-11H2,1H3","ODFRNPPHHZRTHH-UHFFFAOYSA-N" +"1858","CC1CCN(C(=O)CC2CCNCC2)CC1","[R1]CC1CCN(CC1)C(=O)CC2CCN(CC2)[R2]","224.348","224.188863388","1.25","16","2","2","1","2","32.34","C13H24N2O","InChI=1S/C13H24N2O/c1-11-4-8-15(9-5-11)13(16)10-12-2-6-14-7-3-12/h11-12,14H,2-10H2,1H3","NBBGSIUIBNPCHR-UHFFFAOYSA-N" +"1859","C1CCN(CC2CCNCC2)CC1","[R1]C1CCN(CC1)CC2CCN(CC2)[R2]","182.311","182.178298704","1.42","13","2","2","1","2","15.27","C11H22N2","InChI=1S/C11H22N2/c1-2-8-13(9-3-1)10-11-4-6-12-7-5-11/h11-12H,1-10H2","KQUQJHZJTWYGAQ-UHFFFAOYSA-N" +"1860","C1CCN(CC2CCNCC2)CC1","[R1]C1CCCN(C1)CC2CCN(CC2)[R2]","182.311","182.178298704","1.42","13","2","2","1","2","15.27","C11H22N2","InChI=1S/C11H22N2/c1-2-8-13(9-3-1)10-11-4-6-12-7-5-11/h11-12H,1-10H2","KQUQJHZJTWYGAQ-UHFFFAOYSA-N" +"1861","CCC1CCN(CC2CCNCC2)CC1","[R1]CCC1CCN(CC1)CC2CCN(CC2)[R2]","210.365","210.209598832","2.4","15","2","2","1","3","15.27","C13H26N2","InChI=1S/C13H26N2/c1-2-12-5-9-15(10-6-12)11-13-3-7-14-8-4-13/h12-14H,2-11H2,1H3","NJQSDJZYFICWJE-UHFFFAOYSA-N" +"1862","C1CN(CC2CCNCC2)C1","[R1]C1CN(C1)CC2CCN(CC2)[R2]","154.257","154.146998576","0.71","11","2","2","1","2","15.27","C9H18N2","InChI=1S/C9H18N2/c1-6-11(7-1)8-9-2-4-10-5-3-9/h9-10H,1-8H2","BOZQIJLZVVMGFR-UHFFFAOYSA-N" +"1863","O=CC1CCN(CC2CCNCC2)CC1","[R1]C(=O)C1CCN(CC1)CC2CCN(CC2)[R2]","210.321","210.173213324","0.54","15","2","3","1","3","32.34","C12H22N2O","InChI=1S/C12H22N2O/c15-10-12-3-7-14(8-4-12)9-11-1-5-13-6-2-11/h10-13H,1-9H2","QARYQLCMEKLJFA-UHFFFAOYSA-N" +"1864","O=CCC1CCN(CC2CCNCC2)CC1","[R1]C(=O)CC1CCN(CC1)CC2CCN(CC2)[R2]","224.348","224.188863388","0.76","16","2","3","1","4","32.34","C13H24N2O","InChI=1S/C13H24N2O/c16-10-5-12-3-8-15(9-4-12)11-13-1-6-14-7-2-13/h10,12-14H,1-9,11H2","LXIJPDXCRCAYFJ-UHFFFAOYSA-N" +"1865","O=CCC1CCN(CC2(F)CCNCC2)CC1","[R1]C(=O)CC1CCN(CC1)CC2(CCN(CC2)[R2])F","242.338","242.179441576","0.73","17","2","3","1","4","32.34","C13H23FN2O","InChI=1S/C13H23FN2O/c14-13(4-6-15-7-5-13)11-16-8-1-12(2-9-16)3-10-17/h10,12,15H,1-9,11H2","YZIIHLMBZCIROC-UHFFFAOYSA-N" +"1866","O=CCC1CCN(CCC2CCNCC2)CC1","[R1]C(=O)CC1CCN(CC1)CCC2CCN(CC2)[R2]","238.375","238.204513452","1.12","17","2","3","1","5","32.34","C14H26N2O","InChI=1S/C14H26N2O/c17-12-6-14-4-10-16(11-5-14)9-3-13-1-7-15-8-2-13/h12-15H,1-11H2","OFOQFHISAGVRRH-UHFFFAOYSA-N" +"1867","NCCOCCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCCOCCN[R2]","308.375","308.194736616","-1.54","21","0","7","2","18","101.27","C13H28N2O6","InChI=1S/C13H28N2O6/c14-1-3-17-5-7-19-9-11-21-12-10-20-8-6-18-4-2-15-13-16/h13H,1-12,14H2,(H,15,16)","MPRWBBVZLVIJGJ-UHFFFAOYSA-N" +"1868","COCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOC[R2]","273.333","273.168856216","-0.57","19","1","7","0","12","67.63","C12H23N3O4","InChI=1S/C12H23N3O4/c1-12-11-15(14-13-12)3-4-17-7-8-19-10-9-18-6-5-16-2/h11H,3-10H2,1-2H3","RLHSTXQOHWUCJQ-UHFFFAOYSA-N" +"1869","COCCOCCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCOCCOCCOC[R2]","361.439","361.221285712","-0.86","25","1","9","0","18","86.09","C16H31N3O6","InChI=1S/C16H31N3O6/c1-16-15-19(18-17-16)3-4-21-7-8-23-11-12-25-14-13-24-10-9-22-6-5-20-2/h15H,3-14H2,1-2H3","QHWFHZNLNDKENL-UHFFFAOYSA-N" +"1870","CCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCC[R2]","184.327","184.193948768","2.48","13","1","2","1","6","15.27","C11H24N2","InChI=1S/C11H24N2/c1-2-3-4-5-6-9-13-10-7-12-8-11-13/h12H,2-11H2,1H3","GFFSNSPNXPELQE-UHFFFAOYSA-N" +"1871","CCCCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCCCC[R2]","212.381","212.225248896","3.57","15","1","2","1","8","15.27","C13H28N2","InChI=1S/C13H28N2/c1-2-3-4-5-6-7-8-11-15-12-9-14-10-13-15/h14H,2-13H2,1H3","JXSIBFCQEWUEDI-UHFFFAOYSA-N" +"1872","CCCCCCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCCCCCC[R2]","240.435","240.256549024","4.65","17","1","2","1","10","15.27","C15H32N2","InChI=1S/C15H32N2/c1-2-3-4-5-6-7-8-9-10-13-17-14-11-16-12-15-17/h16H,2-15H2,1H3","FRXJFWKZDKKRIP-UHFFFAOYSA-N" +"1873","CCCCCCCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCCCCCCC[R2]","254.462","254.272199088","5.19","18","1","2","1","11","15.27","C16H34N2","InChI=1S/C16H34N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-17-13-16-18/h17H,2-16H2,1H3","IVMJRWXDWPCKHS-UHFFFAOYSA-N" +"1874","CCCCCCCCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCCCCCCCC[R2]","268.489","268.287849152","5.73","19","1","2","1","12","15.27","C17H36N2","InChI=1S/C17H36N2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16-13-18-14-17-19/h18H,2-17H2,1H3","IBJXOYDWABRYGK-UHFFFAOYSA-N" +"1875","CCCCCCCCCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCCCCCCCCC[R2]","282.516","282.303499216","6.27","20","1","2","1","13","15.27","C18H38N2","InChI=1S/C18H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-17-14-19-15-18-20/h19H,2-18H2,1H3","JSLGTGABAFGQEF-UHFFFAOYSA-N" +"1876","CCCCCCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCCCCCC[R2]","295.515","295.298748184","4.16","21","2","3","1","9","18.51","C18H37N3","InChI=1S/C18H37N3/c1-2-3-4-5-6-7-8-13-20-14-16-21(17-15-20)18-9-11-19-12-10-18/h18-19H,2-17H2,1H3","LYLRNVVRRZBVEB-UHFFFAOYSA-N" +"1877","CCCN1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCN(CC2)CCC[R2]","225.38","225.220497864","1.28","16","2","3","1","4","18.51","C13H27N3","InChI=1S/C13H27N3/c1-2-7-15-8-10-16(11-9-15)12-13-3-5-14-6-4-13/h13-14H,2-12H2,1H3","CAHXKJZLGGNRRA-UHFFFAOYSA-N" +"1878","CCCCCN1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCN(CC2)CCCCC[R2]","253.434","253.251797992","2.18","18","2","3","1","6","18.51","C15H31N3","InChI=1S/C15H31N3/c1-2-3-4-9-17-10-12-18(13-11-17)14-15-5-7-16-8-6-15/h15-16H,2-14H2,1H3","WTSDLRTVHQUUOX-UHFFFAOYSA-N" +"1879","CCCCCCCCN1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCN(CC2)CCCCCCCC[R2]","295.515","295.298748184","3.81","21","2","3","1","9","18.51","C18H37N3","InChI=1S/C18H37N3/c1-2-3-4-5-6-7-12-20-13-15-21(16-14-20)17-18-8-10-19-11-9-18/h18-19H,2-17H2,1H3","KWQUNIAYLOWREN-UHFFFAOYSA-N" +"1880","CCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCC[R2]","242.363","242.199428072","1.76","17","1","3","1","7","43.78","C13H26N2O2","InChI=1S/C13H26N2O2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)13(17)12-16/h16H,2-12H2,1H3","HVBDDYRLHNECTG-UHFFFAOYSA-N" +"1881","CCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCC[R2]","256.39","256.215078136","2.3","18","1","3","1","8","43.78","C14H28N2O2","InChI=1S/C14H28N2O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)14(18)13-17/h17H,2-13H2,1H3","RXMUAQAFLNPPJY-UHFFFAOYSA-N" +"1882","CCCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCCC[R2]","270.417","270.2307282","2.84","19","1","3","1","9","43.78","C15H30N2O2","InChI=1S/C15H30N2O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)15(19)14-18/h18H,2-14H2,1H3","OGMQJVLAAWYQLX-UHFFFAOYSA-N" +"1883","CCCCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCCCC[R2]","284.444","284.246378264","3.38","20","1","3","1","10","43.78","C16H32N2O2","InChI=1S/C16H32N2O2/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)16(20)15-19/h19H,2-15H2,1H3","NJRWJGZVFBHELJ-UHFFFAOYSA-N" +"1884","CCCCCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCCCCC[R2]","298.471","298.262028328","3.92","21","1","3","1","11","43.78","C17H34N2O2","InChI=1S/C17H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-18-12-14-19(15-13-18)17(21)16-20/h20H,2-16H2,1H3","MZWLJWQIDGTZDQ-UHFFFAOYSA-N" +"1885","CCCCCCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCCCCCC[R2]","312.498","312.277678392","4.47","22","1","3","1","12","43.78","C18H36N2O2","InChI=1S/C18H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)18(22)17-21/h21H,2-17H2,1H3","WMVIPIUNCZMKEY-UHFFFAOYSA-N" +"1886","CCCCCCCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCCCCCCC[R2]","326.525","326.293328456","5.01","23","1","3","1","13","43.78","C19H38N2O2","InChI=1S/C19H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)19(23)18-22/h22H,2-18H2,1H3","VXKJBLWZEDRCCW-UHFFFAOYSA-N" +"1887","CCCCCCCCCCCCCCN1CCN(C(=O)CO)CC1","[R1]OCC(=O)N1CCN(CC1)CCCCCCCCCCCCCC[R2]","340.552","340.30897852","5.55","24","1","3","1","14","43.78","C20H40N2O2","InChI=1S/C20H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-15-17-22(18-16-21)20(24)19-23/h23H,2-19H2,1H3","MBZBLWKCRRLMRK-UHFFFAOYSA-N" +"1888","CCN1CCN(CC2CCN(C(=O)CO)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCN(CC2)CC[R2]","269.389","269.210327104","0.03","19","2","4","1","4","47.02","C14H27N3O2","InChI=1S/C14H27N3O2/c1-2-15-7-9-16(10-8-15)11-13-3-5-17(6-4-13)14(19)12-18/h13,18H,2-12H2,1H3","YDDKSKYQOHBCKC-UHFFFAOYSA-N" +"1889","CCCN1CCN(CC2CCN(C(=O)CO)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCN(CC2)CCC[R2]","283.416","283.225977168","0.56","20","2","4","1","5","47.02","C15H29N3O2","InChI=1S/C15H29N3O2/c1-2-5-16-8-10-17(11-9-16)12-14-3-6-18(7-4-14)15(20)13-19/h14,19H,2-13H2,1H3","CPCCORWZYABHFQ-UHFFFAOYSA-N" +"1890","CCCCN1CCN(CC2CCN(C(=O)CO)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCN(CC2)CCCC[R2]","297.443","297.241627232","0.92","21","2","4","1","6","47.02","C16H31N3O2","InChI=1S/C16H31N3O2/c1-2-3-6-17-9-11-18(12-10-17)13-15-4-7-19(8-5-15)16(21)14-20/h15,20H,2-14H2,1H3","IFWMOKWWGHZGGH-UHFFFAOYSA-N" +"1891","CCCCCN1CCN(CC2CCN(C(=O)CO)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCN(CC2)CCCCC[R2]","311.47","311.257277296","1.46","22","2","4","1","7","47.02","C17H33N3O2","InChI=1S/C17H33N3O2/c1-2-3-4-7-18-10-12-19(13-11-18)14-16-5-8-20(9-6-16)17(22)15-21/h16,21H,2-15H2,1H3","IQWOSDIYUHXOOC-UHFFFAOYSA-N" +"1892","CCCCCCN1CCN(CC2CCN(C(=O)CO)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCN(CC2)CCCCCC[R2]","325.497","325.27292736","2","23","2","4","1","8","47.02","C18H35N3O2","InChI=1S/C18H35N3O2/c1-2-3-4-5-8-19-11-13-20(14-12-19)15-17-6-9-21(10-7-17)18(23)16-22/h17,22H,2-16H2,1H3","NCYDACDUZFWNOF-UHFFFAOYSA-N" +"1893","O=C(CO)N1CCC(CN2CCC(CN3CCNCC3)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCC(CC2)CN3CCN(CC3)[R2]","338.496","338.268176328","-0.02","24","3","5","2","5","59.05","C18H34N4O2","InChI=1S/C18H34N4O2/c23-15-18(24)22-9-3-17(4-10-22)13-20-7-1-16(2-8-20)14-21-11-5-19-6-12-21/h16-17,19,23H,1-15H2","ILDPATPKKUCZQP-UHFFFAOYSA-N" +"1894","NC1CCN(CC2CCN(CC3CCN(C(=O)CO)CC3)CC2)CC1","[R1]OCC(=O)N1CCC(CC1)CN2CCC(CC2)CN3CCC(CC3)N[R2]","352.523","352.283826392","0.25","25","3","5","2","5","73.04","C19H36N4O2","InChI=1S/C19H36N4O2/c20-18-5-9-22(10-6-18)13-16-1-7-21(8-2-16)14-17-3-11-23(12-4-17)19(25)15-24/h16-18,24H,1-15,20H2","PDJIBNGGAPZHLX-UHFFFAOYSA-N" +"1895","C#CCCCNC(C)=O","[R1]CC(=O)NCCCC#C[R2]","125.171","125.084063972","0.47","9","0","1","1","3","29.1","C7H11NO","InChI=1S/C7H11NO/c1-3-4-5-6-8-7(2)9/h1H,4-6H2,2H3,(H,8,9)","PHKPHTDQGXMZLX-UHFFFAOYSA-N" +"1896","C#CCCCCNC(C)=O","[R1]CC(=O)NCCCCC#C[R2]","139.198","139.099714036","0.83","10","0","1","1","4","29.1","C8H13NO","InChI=1S/C8H13NO/c1-3-4-5-6-7-9-8(2)10/h1H,4-7H2,2H3,(H,9,10)","JVGIKABPCMMNLM-UHFFFAOYSA-N" +"1897","C#CCCCCCNC(C)=O","[R1]CC(=O)NCCCCCC#C[R2]","153.225","153.1153641","1.37","11","0","1","1","5","29.1","C9H15NO","InChI=1S/C9H15NO/c1-3-4-5-6-7-8-10-9(2)11/h1H,4-8H2,2H3,(H,10,11)","GXYIXLPSWRUPSG-UHFFFAOYSA-N" +"1898","C#CCNC","[R1]CNCC#C[R2]","69.107","69.057849224","-0.09","5","0","1","1","1","12.03","C4H7N","InChI=1S/C4H7N/c1-3-4-5-2/h1,5H,4H2,2H3","HQFYIDOMCULPIW-UHFFFAOYSA-N" +"1899","C#CCCNC","[R1]CNCCC#C[R2]","83.134","83.073499288","0.37","6","0","1","1","2","12.03","C5H9N","InChI=1S/C5H9N/c1-3-4-5-6-2/h1,6H,4-5H2,2H3","OOFSDSHCWBZGQL-UHFFFAOYSA-N" +"1900","C#CCCCNC","[R1]CNCCCC#C[R2]","97.161","97.089149352","0.73","7","0","1","1","3","12.03","C6H11N","InChI=1S/C6H11N/c1-3-4-5-6-7-2/h1,7H,4-6H2,2H3","CDHPRJMTVOIFIZ-UHFFFAOYSA-N" +"1901","C#CCCCCNC","[R1]CNCCCCC#C[R2]","111.188","111.104799416","1.09","8","0","1","1","4","12.03","C7H13N","InChI=1S/C7H13N/c1-3-4-5-6-7-8-2/h1,8H,4-7H2,2H3","UGRPKEHBPQRPPX-UHFFFAOYSA-N" +"1902","C#CCCCCCNC","[R1]CNCCCCCC#C[R2]","125.215","125.12044948","1.63","9","0","1","1","5","12.03","C8H15N","InChI=1S/C8H15N/c1-3-4-5-6-7-8-9-2/h1,9H,4-8H2,2H3","LKUXRFZZQBLOEM-UHFFFAOYSA-N" +"1903","CCCNC","[R1]CNCCC[R2]","73.139","73.089149352","0.69","5","0","1","1","2","12.03","C4H11N","InChI=1S/C4H11N/c1-3-4-5-2/h5H,3-4H2,1-2H3","GVWISOJSERXQBM-UHFFFAOYSA-N" +"1904","CCCCNC","[R1]CNCCCC[R2]","87.166","87.104799416","1.05","6","0","1","1","3","12.03","C5H13N","InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3","QCOGKXLOEWLIDC-UHFFFAOYSA-N" +"1905","CCCCCNC","[R1]CNCCCCC[R2]","101.193","101.12044948","1.59","7","0","1","1","4","12.03","C6H15N","InChI=1S/C6H15N/c1-3-4-5-6-7-2/h7H,3-6H2,1-2H3","UOIWOHLIGKIYFE-UHFFFAOYSA-N" +"1906","CCCCCCNC","[R1]CNCCCCCC[R2]","115.22","115.136099544","2.13","8","0","1","1","5","12.03","C7H17N","InChI=1S/C7H17N/c1-3-4-5-6-7-8-2/h8H,3-7H2,1-2H3","XJINZNWPEQMMBV-UHFFFAOYSA-N" +"1907","CCCCCCCNC","[R1]CNCCCCCCC[R2]","129.247","129.151749608","2.67","9","0","1","1","6","12.03","C8H19N","InChI=1S/C8H19N/c1-3-4-5-6-7-8-9-2/h9H,3-8H2,1-2H3","LTGYRKOQQQWWAF-UHFFFAOYSA-N" +"1908","CCCCN(C)C","[R1]CN(C)CCCC[R2]","101.193","101.12044948","1.51","7","0","1","0","3","3.24","C6H15N","InChI=1S/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3","DJEQZVQFEPKLOY-UHFFFAOYSA-N" +"1909","CCC(=O)CO","[R1]CCC(=O)CO[R2]","88.106","88.052429496","-0.24","6","0","2","1","2","37.3","C4H8O2","InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3","GFAZHVHNLUBROE-UHFFFAOYSA-N" +"1910","O=CCCCCNC(=O)CO","[R1]C(=O)CCCCNC(=O)CO[R2]","159.185","159.089543276","-0.96","11","0","3","2","6","66.4","C7H13NO3","InChI=1S/C7H13NO3/c9-5-3-1-2-4-8-7(11)6-10/h5,10H,1-4,6H2,(H,8,11)","IVIZOKCONYVIRG-UHFFFAOYSA-N" +"1911","O=CCCCCCCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCCCCNC(=O)CO[R2]","243.347","243.18344366","2.1","17","0","3","2","12","66.4","C13H25NO3","InChI=1S/C13H25NO3/c15-11-9-7-5-3-1-2-4-6-8-10-14-13(17)12-16/h11,16H,1-10,12H2,(H,14,17)","KKGMOTOHVCLTPV-UHFFFAOYSA-N" +"1912","O=CCCCCCCCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCCCCCNC(=O)CO[R2]","257.374","257.199093724","2.64","18","0","3","2","13","66.4","C14H27NO3","InChI=1S/C14H27NO3/c16-12-10-8-6-4-2-1-3-5-7-9-11-15-14(18)13-17/h12,17H,1-11,13H2,(H,15,18)","OHTNNESLVSGOLT-UHFFFAOYSA-N" +"1913","NCC(=O)NCCCCCCCCCCC=O","C(CCCCCNC(=O)CN)CCCCC=O","242.363","242.199428072","1.84","17","0","3","2","12","72.19","C13H26N2O2","InChI=1S/C13H26N2O2/c14-12-13(17)15-10-8-6-4-2-1-3-5-7-9-11-16/h11H,1-10,12,14H2,(H,15,17)","KRMUMKPPARTYMJ-UHFFFAOYSA-N" +"1914","O=CCOCCOCCOCCNC(=O)CO","[R1]C(=O)COCCOCCOCCNC(=O)CO[R2]","249.263","249.121237328","-2.02","17","0","6","2","12","94.09","C10H19NO6","InChI=1S/C10H19NO6/c12-2-4-16-6-8-17-7-5-15-3-1-11-10(14)9-13/h2,13H,1,3-9H2,(H,11,14)","RWBADFLVOPAZFF-UHFFFAOYSA-N" +"1915","O=CCCCCNC(=O)CCCCNC(=O)CO","[R1]C(=O)CCCCNC(=O)CCCCNC(=O)CO[R2]","258.318","258.157957184","-1","18","0","4","3","11","95.5","C12H22N2O4","InChI=1S/C12H22N2O4/c15-9-5-1-3-7-13-11(17)6-2-4-8-14-12(18)10-16/h9,16H,1-8,10H2,(H,13,17)(H,14,18)","GKQXBNJLWQLYOI-UHFFFAOYSA-N" +"1916","O=CCCCCCNC(=O)CCCCCNC(=O)CO","[R1]C(=O)CCCCCNC(=O)CCCCCNC(=O)CO[R2]","286.372","286.189257312","-0.29","20","0","4","3","13","95.5","C14H26N2O4","InChI=1S/C14H26N2O4/c17-11-7-2-1-5-9-15-13(19)8-4-3-6-10-16-14(20)12-18/h11,18H,1-10,12H2,(H,15,19)(H,16,20)","VOOXGCMUOPPTBH-UHFFFAOYSA-N" +"1917","O=CCCCCCCNC(=O)CCCCCCNC(=O)CO","[R1]C(=O)CCCCCCNC(=O)CCCCCCNC(=O)CO[R2]","314.426","314.22055744","0.8","22","0","4","3","15","95.5","C16H30N2O4","InChI=1S/C16H30N2O4/c19-13-9-5-1-3-7-11-17-15(21)10-6-2-4-8-12-18-16(22)14-20/h13,20H,1-12,14H2,(H,17,21)(H,18,22)","GQEJPZBBGISQLV-UHFFFAOYSA-N" +"1918","O=CCCCCCCCNC(=O)CCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCNC(=O)CCCCCCNC(=O)CO[R2]","328.453","328.236207504","1.34","23","0","4","3","16","95.5","C17H32N2O4","InChI=1S/C17H32N2O4/c20-14-10-6-2-1-4-8-12-18-16(22)11-7-3-5-9-13-19-17(23)15-21/h14,21H,1-13,15H2,(H,18,22)(H,19,23)","HWNVMBOXLDOMOM-UHFFFAOYSA-N" +"1919","O=CCCCCCCCCNC(=O)CCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCCNC(=O)CCCCCCNC(=O)CO[R2]","342.48","342.251857568","1.88","24","0","4","3","17","95.5","C18H34N2O4","InChI=1S/C18H34N2O4/c21-15-11-7-3-1-2-5-9-13-19-17(23)12-8-4-6-10-14-20-18(24)16-22/h15,22H,1-14,16H2,(H,19,23)(H,20,24)","QUIBUIRRXRCESY-UHFFFAOYSA-N" +"1920","O=CCCCCCCCCCNC(=O)CCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCCCNC(=O)CCCCCCNC(=O)CO[R2]","356.507","356.267507632","2.42","25","0","4","3","18","95.5","C19H36N2O4","InChI=1S/C19H36N2O4/c22-16-12-8-4-2-1-3-6-10-14-20-18(24)13-9-5-7-11-15-21-19(25)17-23/h16,23H,1-15,17H2,(H,20,24)(H,21,25)","XBIKHUVNQISIJI-UHFFFAOYSA-N" +"1921","O=CCCCCCCCCCCNC(=O)CCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCCCCNC(=O)CCCCCCNC(=O)CO[R2]","370.534","370.283157696","2.96","26","0","4","3","19","95.5","C20H38N2O4","InChI=1S/C20H38N2O4/c23-17-13-9-5-3-1-2-4-7-11-15-21-19(25)14-10-6-8-12-16-22-20(26)18-24/h17,24H,1-16,18H2,(H,21,25)(H,22,26)","GLOFXXRBRKJRKJ-UHFFFAOYSA-N" +"1922","O=CCCCCCCCCCCCNC(=O)CCCCCCNC(=O)CO","[R1]C(=O)CCCCCCCCCCCNC(=O)CCCCCCNC(=O)CO[R2]","384.561","384.29880776","3.5","27","0","4","3","20","95.5","C21H40N2O4","InChI=1S/C21H40N2O4/c24-18-14-10-6-4-2-1-3-5-8-12-16-22-20(26)15-11-7-9-13-17-23-21(27)19-25/h18,25H,1-17,19H2,(H,22,26)(H,23,27)","NMBKHHJRYJAHAR-UHFFFAOYSA-N" +"1923","NCC(=O)NCCCCC(=O)NCCCCC=O","[R1]C(=O)CCCCNC(=O)CCCCNC(=O)CN[R2]","257.334","257.173941596","-1.26","18","0","4","3","11","101.29","C12H23N3O3","InChI=1S/C12H23N3O3/c13-10-12(18)15-8-4-2-6-11(17)14-7-3-1-5-9-16/h9H,1-8,10,13H2,(H,14,17)(H,15,18)","DKFPDJNGEDWIOP-UHFFFAOYSA-N" +"1924","NCC(=O)NCCCCCC(=O)NCCCCCC=O","[R1]C(=O)CCCCCNC(=O)CCCCCNC(=O)CN[R2]","285.388","285.205241724","-0.54","20","0","4","3","13","101.29","C14H27N3O3","InChI=1S/C14H27N3O3/c15-12-14(20)17-10-6-3-4-8-13(19)16-9-5-1-2-7-11-18/h11H,1-10,12,15H2,(H,16,19)(H,17,20)","OIQNTUQVPBSRJF-UHFFFAOYSA-N" +"1925","NCC(=O)NCCCCCCC(=O)NCCCCCCC=O","[R1]C(=O)CCCCCCNC(=O)CCCCCCNC(=O)CN[R2]","313.442","313.236541852","0.54","22","0","4","3","15","101.29","C16H31N3O3","InChI=1S/C16H31N3O3/c17-14-16(22)19-12-8-4-2-6-10-15(21)18-11-7-3-1-5-9-13-20/h13H,1-12,14,17H2,(H,18,21)(H,19,22)","LCCRQXBTJTVTJK-UHFFFAOYSA-N" +"1926","NCC(=O)NCCCCCCC(=O)NCCCCCCCC=O","[R1]C(=O)CCCCCCCNC(=O)CCCCCCNC(=O)CN[R2]","327.469","327.252191916","1.08","23","0","4","3","16","101.29","C17H33N3O3","InChI=1S/C17H33N3O3/c18-15-17(23)20-13-9-5-3-7-11-16(22)19-12-8-4-1-2-6-10-14-21/h14H,1-13,15,18H2,(H,19,22)(H,20,23)","WTVAUWMOEMJLIW-UHFFFAOYSA-N" +"1927","NCC(=O)NCCCCCCC(=O)NCCCCCCCCC=O","[R1]C(=O)CCCCCCCCNC(=O)CCCCCCNC(=O)CN[R2]","341.496","341.26784198","1.62","24","0","4","3","17","101.29","C18H35N3O3","InChI=1S/C18H35N3O3/c19-16-18(24)21-14-10-6-4-8-12-17(23)20-13-9-5-2-1-3-7-11-15-22/h15H,1-14,16,19H2,(H,20,23)(H,21,24)","NMRAVRBKNDQFNP-UHFFFAOYSA-N" +"1928","NCC(=O)NCCCCCCC(=O)NCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCNC(=O)CCCCCCNC(=O)CN[R2]","355.523","355.283492044","2.16","25","0","4","3","18","101.29","C19H37N3O3","InChI=1S/C19H37N3O3/c20-17-19(25)22-15-11-7-5-9-13-18(24)21-14-10-6-3-1-2-4-8-12-16-23/h16H,1-15,17,20H2,(H,21,24)(H,22,25)","XYHZWCWCMAZRCX-UHFFFAOYSA-N" +"1929","NCC(=O)NCCCCCCC(=O)NCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCNC(=O)CCCCCCNC(=O)CN[R2]","369.55","369.299142108","2.71","26","0","4","3","19","101.29","C20H39N3O3","InChI=1S/C20H39N3O3/c21-18-20(26)23-16-12-8-6-10-14-19(25)22-15-11-7-4-2-1-3-5-9-13-17-24/h17H,1-16,18,21H2,(H,22,25)(H,23,26)","RXACZCHWGCKAMZ-UHFFFAOYSA-N" +"1930","NCC(=O)NCCCCCCCCCCCC(=O)NCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CN[R2]","453.712","453.393042492","5.95","32","0","4","3","25","101.29","C26H51N3O3","InChI=1S/C26H51N3O3/c27-24-26(32)29-22-18-14-10-6-3-4-8-12-16-20-25(31)28-21-17-13-9-5-1-2-7-11-15-19-23-30/h23H,1-22,24,27H2,(H,28,31)(H,29,32)","UNDJHMRXFHSNGB-UHFFFAOYSA-N" +"1931","OCCOCCOCC1=C[NH]N=N1","[R1]N1C=C(N=N1)COCCOCCO[R2]","187.199","187.095691276","-1.47","13","1","5","2","7","80.26","C7H13N3O3","InChI=1S/C7H13N3O3/c11-1-2-12-3-4-13-6-7-5-8-10-9-7/h5,11H,1-4,6H2,(H,8,9,10)","RGSMDXPPUNQQKM-UHFFFAOYSA-N" +"1932","C#CCCCCCNCC","[R1]CCNCCCCCC#C[R2]","139.242","139.136099544","2","10","0","1","1","6","12.03","C9H17N","InChI=1S/C9H17N/c1-3-5-6-7-8-9-10-4-2/h1,10H,4-9H2,2H3","IUDHPDNVFLSQKK-UHFFFAOYSA-N" +"1933","C#CCCCCCN1CCCCC1","[R1]C1CCN(CC1)CCCCCC#C[R2]","179.307","179.167399672","2.94","13","1","1","0","5","3.24","C12H21N","InChI=1S/C12H21N/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h1H,3-12H2","AHMUVLGSUFSBMA-UHFFFAOYSA-N" +"1934","C#CCCCN1CCCCC1","[R1]C1CCN(CC1)CCCC#C[R2]","151.253","151.136099544","2.04","11","1","1","0","3","3.24","C10H17N","InChI=1S/C10H17N/c1-2-3-5-8-11-9-6-4-7-10-11/h1H,3-10H2","KMDYARPMWDUWBL-UHFFFAOYSA-N" +"1935","C#CCN1CCCCC1","[R1]C1CCN(CC1)CC#C[R2]","123.199","123.104799416","1.22","9","1","1","0","1","3.24","C8H13N","InChI=1S/C8H13N/c1-2-6-9-7-4-3-5-8-9/h1H,3-8H2","LQSQLFOKTMSBEC-UHFFFAOYSA-N" +"1936","C1CCN(CC2CNC2)CC1","[R1]C1CCN(CC1)CC2CN(C2)[R2]","154.257","154.146998576","0.71","11","2","2","1","2","15.27","C9H18N2","InChI=1S/C9H18N2/c1-2-4-11(5-3-1)8-9-6-10-7-9/h9-10H,1-8H2","PPEXSODXXKAIIK-UHFFFAOYSA-N" +"1937","CN1C=CN=N1","[R1]C1=CN(N=N1)C[R2]","83.094","83.04834716","-0.31","6","1","3","0","0","30.71","C3H5N3","InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3","JWAWEQBUZOGIBZ-UHFFFAOYSA-N" +"1938","CCCN1C=CN=N1","[R1]C1=CN(N=N1)CCC[R2]","111.148","111.079647288","0.52","8","1","3","0","2","30.71","C5H9N3","InChI=1S/C5H9N3/c1-2-4-8-5-3-6-7-8/h3,5H,2,4H2,1H3","VAUFFDKLUVJZTG-UHFFFAOYSA-N" +"1939","CCCCCN1C=CN=N1","[R1]C1=CN(N=N1)CCCCC[R2]","139.202","139.110947416","1.42","10","1","3","0","4","30.71","C7H13N3","InChI=1S/C7H13N3/c1-2-3-4-6-10-7-5-8-9-10/h5,7H,2-4,6H2,1H3","VWSWXWDRIFCYPV-UHFFFAOYSA-N" +"1940","O=CCN1C=CN=N1","[R1]C1=CN(N=N1)CC(=O)[R2]","111.104","111.04326178","-0.68","8","1","4","0","2","47.78","C4H5N3O","InChI=1S/C4H5N3O/c8-4-3-7-2-1-5-6-7/h1-2,4H,3H2","ANCQJBPHZWXFJP-UHFFFAOYSA-N" +"1941","O=CCCCN1C=CN=N1","[R1]C1=CN(N=N1)CCCC(=O)[R2]","139.158","139.074561908","-0.59","10","1","4","0","4","47.78","C6H9N3O","InChI=1S/C6H9N3O/c10-6-2-1-4-9-5-3-7-8-9/h3,5-6H,1-2,4H2","KWLXQGVJYWRPGH-UHFFFAOYSA-N" +"1942","O=CCCCCCN1C=CN=N1","[R1]C1=CN(N=N1)CCCCCC(=O)[R2]","167.212","167.105862036","0.13","12","1","4","0","6","47.78","C8H13N3O","InChI=1S/C8H13N3O/c12-8-4-2-1-3-6-11-7-5-9-10-11/h5,7-8H,1-4,6H2","CXPBXMIRZWFURR-UHFFFAOYSA-N" +"1943","NCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCN[R2]","200.242","200.127325752","-1.61","14","1","6","1","8","75.19","C8H16N4O2","InChI=1S/C8H16N4O2/c9-1-5-13-7-8-14-6-4-12-3-2-10-11-12/h2-3H,1,4-9H2","AJZSSIRUDYTPPS-UHFFFAOYSA-N" +"1944","NCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCN[R2]","244.295","244.1535405","-1.76","17","1","7","1","11","84.42","C10H20N4O3","InChI=1S/C10H20N4O3/c11-1-5-15-7-9-17-10-8-16-6-4-14-3-2-12-13-14/h2-3H,1,4-11H2","YURNLLQGMKGWEN-UHFFFAOYSA-N" +"1945","NCCOCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCOCCN[R2]","288.348","288.179755248","-1.91","20","1","8","1","14","93.65","C12H24N4O4","InChI=1S/C12H24N4O4/c13-1-5-17-7-9-19-11-12-20-10-8-18-6-4-16-3-2-14-15-16/h2-3H,1,4-13H2","CQXZJAZAXHAZMB-UHFFFAOYSA-N" +"1946","CC(=O)NCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCNC(=O)C[R2]","242.279","242.137890436","-1.36","17","1","6","1","9","78.27","C10H18N4O3","InChI=1S/C10H18N4O3/c1-10(15)11-3-6-16-8-9-17-7-5-14-4-2-12-13-14/h2,4H,3,5-9H2,1H3,(H,11,15)","XAEXYIOOYAQCQC-UHFFFAOYSA-N" +"1947","CC(=O)NCCOCCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCCOCCNC(=O)C[R2]","330.385","330.190319932","-1.65","23","1","8","1","15","96.73","C14H26N4O5","InChI=1S/C14H26N4O5/c1-14(19)15-3-6-20-8-10-22-12-13-23-11-9-21-7-5-18-4-2-16-17-18/h2,4H,3,5-13H2,1H3,(H,15,19)","MDUODKURUCYYOG-UHFFFAOYSA-N" +"1948","CCCCOCCC","[R1]CCCCOCCC[R2]","116.204","116.120115132","2.22","8","0","1","0","5","9.23","C7H16O","InChI=1S/C7H16O/c1-3-5-7-8-6-4-2/h3-7H2,1-2H3","YGZQJYIITOMTMD-UHFFFAOYSA-N" +"1949","CCCCCCOCCCCCCOCC","[R1]CCCCCCOCCCCCCOCC[R2]","230.392","230.2245802","4.06","16","0","2","0","13","18.46","C14H30O2","InChI=1S/C14H30O2/c1-3-5-6-9-13-16-14-11-8-7-10-12-15-4-2/h3-14H2,1-2H3","FMNKOORGQCZDDH-UHFFFAOYSA-N" +"1950","CCCCCCOCCCCCCOCCCCCC","[R1]CCCCCCOCCCCCCOCCCCCC[R2]","286.5","286.287180456","6.03","20","0","2","0","17","18.46","C18H38O2","InChI=1S/C18H38O2/c1-3-5-7-11-15-19-17-13-9-10-14-18-20-16-12-8-6-4-2/h3-18H2,1-2H3","OPKBMPZQIWTUHB-UHFFFAOYSA-N" +"1951","CCCCCCOCCCCCCOC","[R1]COCCCCCCOCCCCCC[R2]","216.365","216.208930136","3.69","15","0","2","0","12","18.46","C13H28O2","InChI=1S/C13H28O2/c1-3-4-5-9-12-15-13-10-7-6-8-11-14-2/h3-13H2,1-2H3","GICBTTLLBOJUPJ-UHFFFAOYSA-N" +"1952","CCCCCCOCCCCCOCCCC","[R1]CCCCOCCCCCOCCCCCC[R2]","244.419","244.240230264","4.59","17","0","2","0","14","18.46","C15H32O2","InChI=1S/C15H32O2/c1-3-5-7-9-13-17-15-11-8-10-14-16-12-6-4-2/h3-15H2,1-2H3","BFTNUQIEWVRTCA-UHFFFAOYSA-N" +"1953","CCCCCCOCCCCCCOCCCCC","[R1]CCCCCOCCCCCCOCCCCCC[R2]","272.473","272.271530392","5.49","19","0","2","0","16","18.46","C17H36O2","InChI=1S/C17H36O2/c1-3-5-7-11-15-19-17-13-9-8-12-16-18-14-10-6-4-2/h3-17H2,1-2H3","QGMIIQRSLFEZNE-UHFFFAOYSA-N" +"1954","CCCCCCOCCCCCCOCC","[R1]CCOCCCCCCOCCCCCC[R2]","230.392","230.2245802","4.06","16","0","2","0","13","18.46","C14H30O2","InChI=1S/C14H30O2/c1-3-5-6-9-13-16-14-11-8-7-10-12-15-4-2/h3-14H2,1-2H3","FMNKOORGQCZDDH-UHFFFAOYSA-N" +"1955","CCCCCCOCCCCCOCCCCC","[R1]CCCCCOCCCCCOCCCCCC[R2]","258.446","258.255880328","5.13","18","0","2","0","15","18.46","C16H34O2","InChI=1S/C16H34O2/c1-3-5-7-10-14-18-16-12-8-11-15-17-13-9-6-4-2/h3-16H2,1-2H3","KDUUQQCQQVVSBB-UHFFFAOYSA-N" +"1956","CCC1=CC=CC=C1CN","[R1]NCC1=CC=CC=C1CC[R2]","135.21","135.104799416","1.58","10","1","1","1","2","26.02","C9H13N","InChI=1S/C9H13N/c1-2-8-5-3-4-6-9(8)7-10/h3-6H,2,7,10H2,1H3","JPYXQNWIQIBLJT-UHFFFAOYSA-N" +"1957","CC1=CC=CC(CN)=C1","[R1]NCC1=CC=CC(=C1)C[R2]","121.183","121.089149352","1.14","9","1","1","1","1","26.02","C8H11N","InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3","RGXUCUWVGKLACF-UHFFFAOYSA-N" +"1958","NCC1=CC=CC=C1","[R1]NCC1=CC=C(C=C1)[R2]","107.156","107.073499288","0.78","8","1","1","1","1","26.02","C7H9N","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","WGQKYBSKWIADBV-UHFFFAOYSA-N" +"1959","CCOC=O","[R1]CCOC(=O)[R2]","74.079","74.036779432","0.5","5","0","2","0","2","26.3","C3H6O2","InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3","WBJINCZRORDGAQ-UHFFFAOYSA-N" +"1960","CCOCCOC=O","[R1]CCOCCOC(=O)[R2]","118.132","118.06299418","0.35","8","0","3","0","5","35.53","C5H10O3","InChI=1S/C5H10O3/c1-2-7-3-4-8-5-6/h5H,2-4H2,1H3","UVHLIWWHXLBKPQ-UHFFFAOYSA-N" +"1961","CCOCCOCCOC=O","[R1]CCOCCOCCOC(=O)[R2]","162.185","162.089208928","0.2","11","0","4","0","8","44.76","C7H14O4","InChI=1S/C7H14O4/c1-2-9-3-4-10-5-6-11-7-8/h7H,2-6H2,1H3","JMPHTGQHXFBIHZ-UHFFFAOYSA-N" +"1962","CCOCCOCC(N)=O","[R1]CCOCCOCC(=O)N[R2]","147.174","147.089543276","-0.76","10","0","3","1","6","61.55","C6H13NO3","InChI=1S/C6H13NO3/c1-2-9-3-4-10-5-6(7)8/h2-5H2,1H3,(H2,7,8)","NHCPQLWQFVVDHX-UHFFFAOYSA-N" +"1963","CCOCCOCCOCC(N)=O","[R1]CCOCCOCCOCC(=O)N[R2]","191.227","191.115758024","-0.91","13","0","4","1","9","70.78","C8H17NO4","InChI=1S/C8H17NO4/c1-2-11-3-4-12-5-6-13-7-8(9)10/h2-7H2,1H3,(H2,9,10)","NNBNUYZWLQIAQC-UHFFFAOYSA-N" +"1964","CCOCCC(N)=O","[R1]CCOCCC(=O)N[R2]","117.148","117.078978592","-0.71","8","0","2","1","4","52.32","C5H11NO2","InChI=1S/C5H11NO2/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H2,6,7)","WGVNJQHQQWPGJL-UHFFFAOYSA-N" +"1965","CCCCCCCCCCC(N)=O","[R1]CCCCCCCCCCC(=O)N[R2]","185.311","185.177964356","3.76","13","0","1","1","9","43.09","C11H23NO","InChI=1S/C11H23NO/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H2,12,13)","FKVMWDZRDMCIAJ-UHFFFAOYSA-N" +"1966","CCN1CCN(CCC2CCNCC2)CC1","[R1]CCN1CCN(CC1)CCC2CCN(CC2)[R2]","225.38","225.220497864","1.11","16","2","3","1","4","18.51","C13H27N3","InChI=1S/C13H27N3/c1-2-15-9-11-16(12-10-15)8-5-13-3-6-14-7-4-13/h13-14H,2-12H2,1H3","SHCLAWBUTZRELZ-UHFFFAOYSA-N" +"1967","CN1CCN(CCC2CNC2)CC1","[R1]CN1CCN(CC1)CCC2CN(C2)[R2]","183.299","183.173547672","0.03","13","2","3","1","3","18.51","C10H21N3","InChI=1S/C10H21N3/c1-12-4-6-13(7-5-12)3-2-10-8-11-9-10/h10-11H,2-9H2,1H3","BZCCKYUASUQBEL-UHFFFAOYSA-N" +"1968","O=CNCCOCCOCCOCCOCCNC(=O)CO","[R1]C(=O)NCCOCCOCCOCCOCCNC(=O)CO[R2]","322.358","322.174001172","-1.79","22","0","7","3","17","115.35","C13H26N2O7","InChI=1S/C13H26N2O7/c16-11-13(18)15-2-4-20-6-8-22-10-9-21-7-5-19-3-1-14-12-17/h12,16H,1-11H2,(H,14,17)(H,15,18)","NNSSQKHDZIYFPA-UHFFFAOYSA-N" +"1969","NCCOCCOCCOCCOCCNC(=O)CO","[R1]NCCOCCOCCOCCOCCNC(=O)CO[R2]","294.348","294.179086552","-2.64","20","0","7","3","15","112.27","C12H26N2O6","InChI=1S/C12H26N2O6/c13-1-3-17-5-7-19-9-10-20-8-6-18-4-2-14-12(16)11-15/h15H,1-11,13H2,(H,14,16)","GSSHBDFFXJGIDU-UHFFFAOYSA-N" +"1970","NCCOCC1=CN(CC=O)N=N1","[R1]NCCOCC1=CN(N=N1)CC(=O)[R2]","184.199","184.096025624","-1.93","13","1","6","1","6","83.03","C7H12N4O2","InChI=1S/C7H12N4O2/c8-1-4-13-6-7-5-11(2-3-12)10-9-7/h3,5H,1-2,4,6,8H2","WWHLYZRNFACUHW-UHFFFAOYSA-N" +"1971","NCCCOCC1=CN(CC=O)N=N1","[R1]NCCCOCC1=CN(N=N1)CC(=O)[R2]","198.226","198.111675688","-1.58","14","1","6","1","7","83.03","C8H14N4O2","InChI=1S/C8H14N4O2/c9-2-1-5-14-7-8-6-12(3-4-13)11-10-8/h4,6H,1-3,5,7,9H2","GQJYGCIBXJGENN-UHFFFAOYSA-N" +"1972","NCCCN1C=C(COCCOCCOCC2=CN(CC=O)N=N2)N=N1","[R1]NCCCN1C=C(N=N1)COCCOCCOCC2=CN(N=N2)CC(=O)[R2]","367.41","367.19680228","-2.64","26","2","11","1","15","132.2","C15H25N7O4","InChI=1S/C15H25N7O4/c16-2-1-3-21-10-14(17-19-21)12-25-8-6-24-7-9-26-13-15-11-22(4-5-23)20-18-15/h5,10-11H,1-4,6-9,12-13,16H2","QAHTZHITITWJFS-UHFFFAOYSA-N" +"1973","NCCCN1C=C(COCCOCCOCCOCC2=CN(CC=O)N=N2)N=N1","[R1]NCCCN1C=C(N=N1)COCCOCCOCCOCC2=CN(N=N2)CC(=O)[R2]","411.463","411.223017028","-2.79","29","2","12","1","18","141.43","C17H29N7O5","InChI=1S/C17H29N7O5/c18-2-1-3-23-12-16(19-21-23)14-28-10-8-26-6-7-27-9-11-29-15-17-13-24(4-5-25)22-20-17/h5,12-13H,1-4,6-11,14-15,18H2","DXRPRYARMDCNST-UHFFFAOYSA-N" +"1974","CC(=O)NCCCCCCCCCCC=O","[R1]CC(=O)NCCCCCCCCCCC(=O)[R2]","227.348","227.18852904","2.75","16","0","2","1","11","46.17","C13H25NO2","InChI=1S/C13H25NO2/c1-13(16)14-11-9-7-5-3-2-4-6-8-10-12-15/h12H,2-11H2,1H3,(H,14,16)","BVCUSMWLJJDLQZ-UHFFFAOYSA-N" +"1975","CC(=O)NCCCCCCCCC=O","[R1]CC(=O)NCCCCCCCCC(=O)[R2]","199.294","199.157228912","1.67","14","0","2","1","9","46.17","C11H21NO2","InChI=1S/C11H21NO2/c1-11(14)12-9-7-5-3-2-4-6-8-10-13/h10H,2-9H2,1H3,(H,12,14)","PCAYNDWCAWUECR-UHFFFAOYSA-N" +"1976","CCCNC(=O)C(C1=CC=C(C)C=C1)N1CCOCC1","[R1]CCCNC(=O)C(C1=CC=C(C=C1)C[R2])N2CCOCC2","276.38","276.183778008","2.19","20","2","3","1","5","41.57","C16H24N2O2","InChI=1S/C16H24N2O2/c1-3-8-17-16(19)15(18-9-11-20-12-10-18)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,17,19)","CZOQRASDJJBSGG-UHFFFAOYSA-N" +"1977","CC1=CC=C(C(C(=O)NCCCCCCCCN)N2CCOCC2)C=C1","[R1]NCCCCCCCCNC(=O)C(C1=CC=C(C=C1)C[R2])N2CCOCC2","361.53","361.27292736","2.87","26","2","4","2","11","67.59","C21H35N3O2","InChI=1S/C21H35N3O2/c1-18-8-10-19(11-9-18)20(24-14-16-26-17-15-24)21(25)23-13-7-5-3-2-4-6-12-22/h8-11,20H,2-7,12-17,22H2,1H3,(H,23,25)","GQMZEHJZTIHBQR-UHFFFAOYSA-N" +"1978","CC1=CC=C(C(C(=O)NCCOCCN)N2CCOCC2)C=C1","[R1]NCCOCCNC(=O)C(C1=CC=C(C=C1)C[R2])N2CCOCC2","321.421","321.205241724","0.21","23","2","5","2","8","76.82","C17H27N3O3","InChI=1S/C17H27N3O3/c1-14-2-4-15(5-3-14)16(20-8-12-23-13-9-20)17(21)19-7-11-22-10-6-18/h2-5,16H,6-13,18H2,1H3,(H,19,21)","SCKPZWPRDYWJAT-UHFFFAOYSA-N" +"1979","CC1=CC=C(C(C(=O)NCCOCCOCCN)N2CCOCC2)C=C1","[R1]NCCOCCOCCNC(=O)C(C1=CC=C(C=C1)C[R2])N2CCOCC2","365.474","365.231456472","0.06","26","2","6","2","11","86.05","C19H31N3O4","InChI=1S/C19H31N3O4/c1-16-2-4-17(5-3-16)18(22-8-12-26-13-9-22)19(23)21-7-11-25-15-14-24-10-6-20/h2-5,18H,6-15,20H2,1H3,(H,21,23)","QSZILOZQSYLDQP-UHFFFAOYSA-N" +"1980","CC1=CC=C(C(C(=O)NCCOCCOCCOCCN)N2CCOCC2)C=C1","[R1]NCCOCCOCCOCCNC(=O)C(C1=CC=C(C=C1)C[R2])N2CCOCC2","409.527","409.25767122","-0.09","29","2","7","2","14","95.28","C21H35N3O5","InChI=1S/C21H35N3O5/c1-18-2-4-19(5-3-18)20(24-8-12-28-13-9-24)21(25)23-7-11-27-15-17-29-16-14-26-10-6-22/h2-5,20H,6-17,22H2,1H3,(H,23,25)","QGXIFRSYJLTHHV-UHFFFAOYSA-N" +"1981","CCCCC1=CN(CCCCCCCO)N=N1","[R1]CCCCC1=CN(N=N1)CCCCCCCO[R2]","239.363","239.19976242","2.64","17","1","4","1","10","50.94","C13H25N3O","InChI=1S/C13H25N3O/c1-2-3-9-13-12-16(15-14-13)10-7-5-4-6-8-11-17/h12,17H,2-11H2,1H3","BMPLYQYIDNRXTH-UHFFFAOYSA-N" +"1982","CCCCCCC(=O)N1CCC2(CCNC2=O)CC1","[R1]N1CCC2(C1=O)CCN(CC2)C(=O)CCCCCC[R2]","266.385","266.199428072","1.9","19","2","2","1","5","49.41","C15H26N2O2","InChI=1S/C15H26N2O2/c1-2-3-4-5-6-13(18)17-11-8-15(9-12-17)7-10-16-14(15)19/h2-12H2,1H3,(H,16,19)","VJWKBDGZXIMAEI-UHFFFAOYSA-N" +"1983","CCCCCC(=O)N1CCC2(CCNC2=O)CC1","[R1]N1CCC2(C1=O)CCN(CC2)C(=O)CCCCC[R2]","252.358","252.183778008","1.36","18","2","2","1","4","49.41","C14H24N2O2","InChI=1S/C14H24N2O2/c1-2-3-4-5-12(17)16-10-7-14(8-11-16)6-9-15-13(14)18/h2-11H2,1H3,(H,15,18)","DZJSGVOZCJJWGL-UHFFFAOYSA-N" +"1984","CCOCCC(=O)N1CCC2(CCNC2=O)CC1","[R1]N1CCC2(C1=O)CCN(CC2)C(=O)CCOCC[R2]","254.33","254.163042564","-0.4","18","2","3","1","4","58.64","C13H22N2O3","InChI=1S/C13H22N2O3/c1-2-18-10-3-11(16)15-8-5-13(6-9-15)4-7-14-12(13)17/h2-10H2,1H3,(H,14,17)","SASMWDHFJMGHJR-UHFFFAOYSA-N" +"1985","CCCOCC=O","[R1]C(=O)COCCC[R2]","102.133","102.06807956","0.5","7","0","2","0","4","26.3","C5H10O2","InChI=1S/C5H10O2/c1-2-4-7-5-3-6/h3H,2,4-5H2,1H3","YFPMKTSZVUDZDO-UHFFFAOYSA-N" +"1986","COCCCC=O","[R1]C(=O)CCCOC[R2]","102.133","102.06807956","-0.13","7","0","2","0","4","26.3","C5H10O2","InChI=1S/C5H10O2/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3","ZRMAOFSYSYAOHQ-UHFFFAOYSA-N" +"1987","O=CC1CCCCC1","[R1]C(=O)[C@H]1CC[C@@H](CC1)[R2]","112.172","112.088815004","1.81","8","1","1","0","1","17.07","C7H12O","InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2","KVFDZFBHBWTVID-UHFFFAOYSA-N" +"1988","CCN1CC(C=O)C1","[R1]C(=O)C1CN(C1)CC[R2]","113.16","113.084063972","-0.13","8","1","2","0","2","20.31","C6H11NO","InChI=1S/C6H11NO/c1-2-7-3-6(4-7)5-8/h5-6H,2-4H2,1H3","YJQQNNDSWWJUSN-UHFFFAOYSA-N" +"1989","CCN1CCC(C=O)CC1","[R1]C(=O)C1CCN(CC1)CC[R2]","141.214","141.1153641","0.59","10","1","2","0","2","20.31","C8H15NO","InChI=1S/C8H15NO/c1-2-9-5-3-8(7-10)4-6-9/h7-8H,2-6H2,1H3","CJWYRHTUDJMLSU-UHFFFAOYSA-N" +"1990","O=CNC1CCC1","[R1]C(=O)NC1CC(C1)[R2]","99.133","99.068413908","1.05","7","1","1","1","2","29.1","C5H9NO","InChI=1S/C5H9NO/c7-4-6-5-2-1-3-5/h4-5H,1-3H2,(H,6,7)","MFXUSQSDQJBLBN-UHFFFAOYSA-N" +"1991","CNC1CCC1","[R1]CNC1CC(C1)[R2]","85.15","85.089149352","0.71","6","1","1","1","1","12.03","C5H11N","InChI=1S/C5H11N/c1-6-5-3-2-4-5/h5-6H,2-4H2,1H3","JSIGUUUNVYUWQT-UHFFFAOYSA-N" +"1992","O=CN1CCCC1","[R1]C(=O)N1CCC(C1)[R2]","99.133","99.068413908","0.77","7","1","1","0","1","20.31","C5H9NO","InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2","AGRIQBHIKABLPJ-UHFFFAOYSA-N" +"1993","O=CN1CCCCC1","[R1]C(=O)N1CCC(CC1)[R2]","113.16","113.084063972","1.13","8","1","1","0","1","20.31","C6H11NO","InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2","FEWLNYSYJNLUOO-UHFFFAOYSA-N" +"1994","O=[SH](=O)N1CCCCC1","[R1]S(=O)(=O)N1CCC(CC1)[R2]","149.215","149.051049592","1.38","9","1","2","1","1","37.38","C5H11NO2S","InChI=1S/C5H11NO2S/c7-9(8)6-4-2-1-3-5-6/h9H,1-5H2","NSDFOXRWXWGJNN-UHFFFAOYSA-N" +"1995","CN1CCCCC1","[R1]CN1CCC(CC1)[R2]","99.177","99.104799416","1.11","7","1","1","0","0","3.24","C6H13N","InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3","PAMIQIKDUOTOBW-UHFFFAOYSA-N" +"1996","O=CN1CCC(F)CC1","[R1]C(=O)N1CCC(CC1)([R2])F","131.15","131.07464216","1.18","9","1","1","0","1","20.31","C6H10FNO","InChI=1S/C6H10FNO/c7-6-1-3-8(5-9)4-2-6/h5-6H,1-4H2","NQGAZZBLKBCTFQ-UHFFFAOYSA-N" +"1997","O=CN1CCCCC1","[R1]C(=O)N1CCCC(C1)[R2]","113.16","113.084063972","1.13","8","1","1","0","1","20.31","C6H11NO","InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2","FEWLNYSYJNLUOO-UHFFFAOYSA-N" +"1998","O=CNC1CCC1","[R1]CC(=O)N[C@H]1C[C@H](C1)C[R2]","99.133","99.068413908","1.05","7","1","1","1","2","29.1","C5H9NO","InChI=1S/C5H9NO/c7-4-6-5-2-1-3-5/h4-5H,1-3H2,(H,6,7)","MFXUSQSDQJBLBN-UHFFFAOYSA-N" +"1999","O=CNC1CCC1","[R1]C(=O)N[C@H]1C[C@@H](C1)[R2]","99.133","99.068413908","1.05","7","1","1","1","2","29.1","C5H9NO","InChI=1S/C5H9NO/c7-4-6-5-2-1-3-5/h4-5H,1-3H2,(H,6,7)","MFXUSQSDQJBLBN-UHFFFAOYSA-N" +"2000","CCCCOC","[R1]CCCCOC[R2]","88.15","88.088815004","1.33","6","0","1","0","3","9.23","C5H12O","InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3","CXBDYQVECUFKRK-UHFFFAOYSA-N" +"2001","CCCCCCOC","[R1]CCCCCCOC[R2]","116.204","116.120115132","2.41","8","0","1","0","5","9.23","C7H16O","InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3","ICBJCVRQDSQPGI-UHFFFAOYSA-N" +"2002","CCCCOCC=O","[R1]CCCCOCC(=O)[R2]","116.16","116.083729624","0.86","8","0","2","0","5","26.3","C6H12O2","InChI=1S/C6H12O2/c1-2-3-5-8-6-4-7/h4H,2-3,5-6H2,1H3","RPLPGIHCAYAYKX-UHFFFAOYSA-N" +"2003","CCC(=O)NCC1=CC=C(C2=NNC=C3C4CC(CC4C(=O)NCCCC=O)C32)C=C1","[R1]C(=O)CCCNC(=O)C1CC2CC1C3=CNN=C(C23)C4=CC=C(C=C4)CNC(=O)CC[R2]","422.529","422.23179082","1.19","31","4","5","3","9","99.66","C24H30N4O3","InChI=1S/C24H30N4O3/c1-2-21(30)26-13-15-5-7-16(8-6-15)23-22-17-11-18(20(22)14-27-28-23)19(12-17)24(31)25-9-3-4-10-29/h5-8,10,14,17-19,22,27H,2-4,9,11-13H2,1H3,(H,25,31)(H,26,30)","DYYFBZUWEBJALT-UHFFFAOYSA-N" +"2004","CCC(=O)NCC1=CC=C(C2=NNC=C3C4CC(C(=O)NCCCC=O)C(C4)C32)C=C1","[R1]C(=O)CCCNC(=O)C1CC2CC1C3C2=CNN=C3C4=CC=C(C=C4)CNC(=O)CC[R2]","422.529","422.23179082","1.19","31","4","5","3","9","99.66","C24H30N4O3","InChI=1S/C24H30N4O3/c1-2-21(30)26-13-15-5-7-16(8-6-15)23-22-18-11-17(20(22)14-27-28-23)12-19(18)24(31)25-9-3-4-10-29/h5-8,10,14,17-19,22,27H,2-4,9,11-13H2,1H3,(H,25,31)(H,26,30)","BFMCJXCINAJTAD-UHFFFAOYSA-N" +"2005","CCCC(=O)N1CCNCC1","[R1]CCCC(=O)N1CCN(CC1)[R2]","156.229","156.126263132","-0.1","11","1","2","1","2","32.34","C8H16N2O","InChI=1S/C8H16N2O/c1-2-3-8(11)10-6-4-9-5-7-10/h9H,2-7H2,1H3","OGQQJMSDOICEAR-UHFFFAOYSA-N" +"2006","CCOCCOCCC(=O)NCCOCCOC","[R1]CCOCCOCCC(=O)NCCOCCOC[R2]","263.334","263.1732729","-0.75","18","0","5","1","13","66.02","C12H25NO5","InChI=1S/C12H25NO5/c1-3-16-10-11-17-6-4-12(14)13-5-7-18-9-8-15-2/h3-11H2,1-2H3,(H,13,14)","XABSOEQIAQGGII-UHFFFAOYSA-N" +"2007","CCCCCCCCCCCC(=O)NCCCCC","[R1]CCCCCCCCCCCC(=O)NCCCCC[R2]","269.473","269.27186474","6.49","19","0","1","1","14","29.1","C17H35NO","InChI=1S/C17H35NO/c1-3-5-7-8-9-10-11-12-13-15-17(19)18-16-14-6-4-2/h3-16H2,1-2H3,(H,18,19)","YOWVGBBAXIJCDK-UHFFFAOYSA-N" +"2008","CCCCCNC(=O)CCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCCC(=O)NCCCCC[R2]","252.362","252.195011388","1.85","18","1","4","1","9","59.81","C13H24N4O","InChI=1S/C13H24N4O/c1-3-5-6-9-14-13(18)8-7-10-17-11-12(4-2)15-16-17/h11H,3-10H2,1-2H3,(H,14,18)","CQGVQAZZWCEPTD-UHFFFAOYSA-N" +"2009","CCN1CCN(C(C)=O)CC1","[R1]CC(=O)N1CCN(CC1)CC[R2]","156.229","156.126263132","-0.1","11","1","2","0","1","23.55","C8H16N2O","InChI=1S/C8H16N2O/c1-3-9-4-6-10(7-5-9)8(2)11/h3-7H2,1-2H3","VUHRYOBNDRCGBH-UHFFFAOYSA-N" +"2010","C#CCOCCOCCOCCN","[R1]NCCOCCOCCOCC#C[R2]","187.239","187.120843404","-1.04","13","0","4","1","9","53.71","C9H17NO3","InChI=1S/C9H17NO3/c1-2-4-11-6-8-13-9-7-12-5-3-10/h1H,3-10H2","MREICTHRFCQNJR-UHFFFAOYSA-N" +"2011","C#CCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCC#C[R2]","231.292","231.147058152","-1.19","16","0","5","1","12","62.94","C11H21NO4","InChI=1S/C11H21NO4/c1-2-4-13-6-8-15-10-11-16-9-7-14-5-3-12/h1H,3-12H2","QDLPAHLHHBCWOW-UHFFFAOYSA-N" +"2012","O=C(CO)NCCC1CCNCC1","[R1]OCC(=O)NCCC1CCN(CC1)[R2]","186.255","186.136827816","-0.44","13","1","3","3","4","61.36","C9H18N2O2","InChI=1S/C9H18N2O2/c12-7-9(13)11-6-3-8-1-4-10-5-2-8/h8,10,12H,1-7H2,(H,11,13)","XGZZJXUJOWQVGW-UHFFFAOYSA-N" +"2013","CNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NC[R2]","199.298","199.168462292","-0.43","14","1","3","2","5","44.37","C10H21N3O","InChI=1S/C10H21N3O/c1-11-10(14)4-2-3-7-13-8-5-12-6-9-13/h12H,2-9H2,1H3,(H,11,14)","LHXMGEBYPOVESK-UHFFFAOYSA-N" +"2014","CCCCCNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NCCCCC[R2]","255.406","255.231062548","1.36","18","1","3","2","9","44.37","C14H29N3O","InChI=1S/C14H29N3O/c1-2-3-5-8-16-14(18)7-4-6-11-17-12-9-15-10-13-17/h15H,2-13H2,1H3,(H,16,18)","XOZRQKULSOGRDF-UHFFFAOYSA-N" +"2015","CCCCCCNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NCCCCCC[R2]","269.433","269.246712612","1.9","19","1","3","2","10","44.37","C15H31N3O","InChI=1S/C15H31N3O/c1-2-3-4-6-9-17-15(19)8-5-7-12-18-13-10-16-11-14-18/h16H,2-14H2,1H3,(H,17,19)","DASYLTVDLWJZEQ-UHFFFAOYSA-N" +"2016","CCCCCCCNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NCCCCCCC[R2]","283.46","283.262362676","2.45","20","1","3","2","11","44.37","C16H33N3O","InChI=1S/C16H33N3O/c1-2-3-4-5-7-10-18-16(20)9-6-8-13-19-14-11-17-12-15-19/h17H,2-15H2,1H3,(H,18,20)","VFXPVGBISDBEKT-UHFFFAOYSA-N" +"2017","CCCCCCCCNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NCCCCCCCC[R2]","297.487","297.27801274","2.99","21","1","3","2","12","44.37","C17H35N3O","InChI=1S/C17H35N3O/c1-2-3-4-5-6-8-11-19-17(21)10-7-9-14-20-15-12-18-13-16-20/h18H,2-16H2,1H3,(H,19,21)","GOACSYOXHMXHOK-UHFFFAOYSA-N" +"2018","CCCCCCCCCNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NCCCCCCCCC[R2]","311.514","311.293662804","3.53","22","1","3","2","13","44.37","C18H37N3O","InChI=1S/C18H37N3O/c1-2-3-4-5-6-7-9-12-20-18(22)11-8-10-15-21-16-13-19-14-17-21/h19H,2-17H2,1H3,(H,20,22)","KZJBZGGHNVWGPX-UHFFFAOYSA-N" +"2019","CCCCCCCCCCNC(=O)CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)NCCCCCCCCCC[R2]","325.541","325.309312868","4.07","23","1","3","2","14","44.37","C19H39N3O","InChI=1S/C19H39N3O/c1-2-3-4-5-6-7-8-10-13-21-19(23)12-9-11-16-22-17-14-20-15-18-22/h20H,2-18H2,1H3,(H,21,23)","IQKAOKVZFFJQBP-UHFFFAOYSA-N" +"2020","C#CCCCCCN","[R1]NCCCCCC#C[R2]","111.188","111.104799416","1.12","8","0","1","1","4","26.02","C7H13N","InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h1H,3-8H2","CTJWRSXGDBETPH-UHFFFAOYSA-N" +"2021","C#CCCCCCCN","[R1]NCCCCCCC#C[R2]","125.215","125.12044948","1.66","9","0","1","1","5","26.02","C8H15N","InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h1H,3-9H2","REQFTYFGWVLWOQ-UHFFFAOYSA-N" +"2022","C#CC1CCNCC1","[R1]N1CCC(CC1)C#C[R2]","109.172","109.089149352","0.65","8","1","1","1","0","12.03","C7H11N","InChI=1S/C7H11N/c1-2-7-3-5-8-6-4-7/h1,7-8H,3-6H2","FWOORBMXLUBSEV-UHFFFAOYSA-N" +"2023","C#CCCC1CNC1","[R1]N1CC(C1)CCC#C[R2]","109.172","109.089149352","0.76","8","1","1","1","2","12.03","C7H11N","InChI=1S/C7H11N/c1-2-3-4-7-5-8-6-7/h1,7-8H,3-6H2","CJHVFGJFAJRSHN-UHFFFAOYSA-N" +"2024","C#CCC1CNC1","[R1]N1CC(C1)CC#C[R2]","95.145","95.073499288","0.4","7","1","1","1","1","12.03","C6H9N","InChI=1S/C6H9N/c1-2-3-6-4-7-5-6/h1,6-7H,3-5H2","JUGWORXESDWGEC-UHFFFAOYSA-N" +"2025","C#CCCCNC","[R1]N(C)CCCC#C[R2]","97.161","97.089149352","0.73","7","0","1","1","3","12.03","C6H11N","InChI=1S/C6H11N/c1-3-4-5-6-7-2/h1,7H,4-6H2,2H3","CDHPRJMTVOIFIZ-UHFFFAOYSA-N" +"2026","CC(=O)NCCOCCC=O","[R1]C(=O)CCOCCNC(=O)C[R2]","159.185","159.089543276","-1.17","11","0","3","1","6","55.4","C7H13NO3","InChI=1S/C7H13NO3/c1-7(10)8-3-6-11-5-2-4-9/h4H,2-3,5-6H2,1H3,(H,8,10)","APGOPPLHRDXWQM-UHFFFAOYSA-N" +"2027","CC=O","[R1]CC(=O)[R2]","44.053","44.026214748","-0.27","3","0","1","0","0","17.07","C2H4O","InChI=1S/C2H4O/c1-2-3/h2H,1H3","IKHGUXGNUITLKF-UHFFFAOYSA-N" +"2028","CCCCCCCCCCCC=O","[R1]CCCCCCCCCCCC(=O)[R2]","184.323","184.182715388","4.89","13","0","1","0","10","17.07","C12H24O","InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3","HFJRKMMYBMWEAD-UHFFFAOYSA-N" +"2029","CC(N)=O","[R1]CC(=O)N[R2]","59.068","59.03711378","-0.86","4","0","1","1","0","43.09","C2H5NO","InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)","DLFVBJFMPXGRIB-UHFFFAOYSA-N" +"2030","CCCCCCCCCCCC(N)=O","[R1]CCCCCCCCCCCC(=O)N[R2]","199.338","199.19361442","4.3","14","0","1","1","10","43.09","C12H25NO","InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)","ILRSCQWREDREME-UHFFFAOYSA-N" +"2031","O=CC1CN(CCCCCCCO)C1","[R1]C(=O)C1CN(C1)CCCCCCCO[R2]","199.294","199.157228912","0.79","14","1","3","1","8","40.54","C11H21NO2","InChI=1S/C11H21NO2/c13-7-5-3-1-2-4-6-12-8-11(9-12)10-14/h10-11,13H,1-9H2","PKTLUVTUHFBFIG-UHFFFAOYSA-N" +"2032","CCCCCC(=O)N1CCC1","[R1]CCCCCC(=O)N1CC(C1)[R2]","155.241","155.131014164","1.77","11","1","1","0","4","20.31","C9H17NO","InChI=1S/C9H17NO/c1-2-3-4-6-9(11)10-7-5-8-10/h2-8H2,1H3","LKYVLSUGVSIEDI-UHFFFAOYSA-N" +"2033","CCCCCCCC(=O)N1CCC1","[R1]CCCCCCCC(=O)N1CC(C1)[R2]","183.295","183.162314292","2.85","13","1","1","0","6","20.31","C11H21NO","InChI=1S/C11H21NO/c1-2-3-4-5-6-8-11(13)12-9-7-10-12/h2-10H2,1H3","WGHCJSBIZXMIJJ-UHFFFAOYSA-N" +"2034","CCCCCCCCN1CCC1","[R1]CCCCCCCCN1CC(C1)[R2]","169.312","169.183049736","3.81","12","1","1","0","7","3.24","C11H23N","InChI=1S/C11H23N/c1-2-3-4-5-6-7-9-12-10-8-11-12/h2-11H2,1H3","WUCWRYINZZDVKI-UHFFFAOYSA-N" +"2035","CCOCCOCCN1CCC1","[R1]CCOCCOCCN1CC(C1)[R2]","173.256","173.141578848","0.47","12","1","3","0","7","21.7","C9H19NO2","InChI=1S/C9H19NO2/c1-2-11-8-9-12-7-6-10-4-3-5-10/h2-9H2,1H3","ISSBYPJTFKCZCG-UHFFFAOYSA-N" +"2036","NCC1CN(CCCCC=O)C1","[R1]C(=O)CCCCN1CC(C1)CN[R2]","170.256","170.141913196","-0.5","12","1","3","1","6","46.33","C9H18N2O","InChI=1S/C9H18N2O/c10-6-9-7-11(8-9)4-2-1-3-5-12/h5,9H,1-4,6-8,10H2","IHDOCCNAOFFMKP-UHFFFAOYSA-N" +"2037","NCC1CN(CCCCCC=O)C1","[R1]C(=O)CCCCCN1CC(C1)CN[R2]","184.283","184.15756326","-0.14","13","1","3","1","7","46.33","C10H20N2O","InChI=1S/C10H20N2O/c11-7-10-8-12(9-10)5-3-1-2-4-6-13/h6,10H,1-5,7-9,11H2","OQHXHCKBQJUWGA-UHFFFAOYSA-N" +"2038","NCC1CN(CCCCCCCC=O)C1","[R1]C(=O)CCCCCCCN1CC(C1)CN[R2]","212.337","212.188863388","0.94","15","1","3","1","9","46.33","C12H24N2O","InChI=1S/C12H24N2O/c13-9-12-10-14(11-12)7-5-3-1-2-4-6-8-15/h8,12H,1-7,9-11,13H2","VAUMLNDFYBKSII-UHFFFAOYSA-N" +"2039","NCC1CN(CCCCCCC=O)C1","[R1]C(=O)CCCCCCN1CC(C1)CN[R2]","198.31","198.173213324","0.4","14","1","3","1","8","46.33","C11H22N2O","InChI=1S/C11H22N2O/c12-8-11-9-13(10-11)6-4-2-1-3-5-7-14/h7,11H,1-6,8-10,12H2","MPSKDQZTZNZHLE-UHFFFAOYSA-N" +"2040","CCOCCOCCN1CC(C)C1","[R1]CCOCCOCCN1CC(C1)C[R2]","187.283","187.157228912","0.9","13","1","3","0","7","21.7","C10H21NO2","InChI=1S/C10H21NO2/c1-3-12-6-7-13-5-4-11-8-10(2)9-11/h10H,3-9H2,1-2H3","IKKKXYQLLHHMKV-UHFFFAOYSA-N" +"2041","CCCCC(=O)N1CC(C)C1","[R1]CCCCC(=O)N1CC(C1)C[R2]","155.241","155.131014164","1.66","11","1","1","0","3","20.31","C9H17NO","InChI=1S/C9H17NO/c1-3-4-5-9(11)10-6-8(2)7-10/h8H,3-7H2,1-2H3","DLAWVUQWYIJMEQ-UHFFFAOYSA-N" +"2042","CCCCCC(=O)N1CC(C)C1","[R1]CCCCCC(=O)N1CC(C1)C[R2]","169.268","169.146664228","2.2","12","1","1","0","4","20.31","C10H19NO","InChI=1S/C10H19NO/c1-3-4-5-6-10(12)11-7-9(2)8-11/h9H,3-8H2,1-2H3","DNVRYNJJHPBQNC-UHFFFAOYSA-N" +"2043","CCCCCCC(=O)N1CC(C)C1","[R1]CCCCCCC(=O)N1CC(C1)C[R2]","183.295","183.162314292","2.74","13","1","1","0","5","20.31","C11H21NO","InChI=1S/C11H21NO/c1-3-4-5-6-7-11(13)12-8-10(2)9-12/h10H,3-9H2,1-2H3","FUYRACSKQSXZQQ-UHFFFAOYSA-N" +"2044","CCCCCCCC(=O)N1CC(C)C1","[R1]CCCCCCCC(=O)N1CC(C1)C[R2]","197.322","197.177964356","3.29","14","1","1","0","6","20.31","C12H23NO","InChI=1S/C12H23NO/c1-3-4-5-6-7-8-12(14)13-9-11(2)10-13/h11H,3-10H2,1-2H3","RMNPLJVHWJMGIV-UHFFFAOYSA-N" +"2045","CCCCCCN1CC(C)C1","[R1]CCCCCCN1CC(C1)C[R2]","155.285","155.167399672","3.17","11","1","1","0","5","3.24","C10H21N","InChI=1S/C10H21N/c1-3-4-5-6-7-11-8-10(2)9-11/h10H,3-9H2,1-2H3","ILSANLAHAGYEGQ-UHFFFAOYSA-N" +"2046","CCCCCCCN1CC(C)C1","[R1]CCCCCCCN1CC(C1)C[R2]","169.312","169.183049736","3.71","12","1","1","0","6","3.24","C11H23N","InChI=1S/C11H23N/c1-3-4-5-6-7-8-12-9-11(2)10-12/h11H,3-10H2,1-2H3","YLIPJFSPTUSDPX-UHFFFAOYSA-N" +"2047","CCCCCCCCN1CC(C)C1","[R1]CCCCCCCCN1CC(C1)C[R2]","183.339","183.1986998","4.25","13","1","1","0","7","3.24","C12H25N","InChI=1S/C12H25N/c1-3-4-5-6-7-8-9-13-10-12(2)11-13/h12H,3-11H2,1-2H3","ZHFUVSYMKMCLHO-UHFFFAOYSA-N" +"2048","CCCCNC(=O)CCCCCO","[R1]OCCCCCC(=O)NCCCC[R2]","187.283","187.157228912","1.11","13","0","2","2","8","49.33","C10H21NO2","InChI=1S/C10H21NO2/c1-2-3-8-11-10(13)7-5-4-6-9-12/h12H,2-9H2,1H3,(H,11,13)","YKHUYCYLYYNPSM-UHFFFAOYSA-N" +"2049","O=CCCCNC(=O)CCC=O","[R1]C(=O)CCCNC(=O)CCC(=O)[R2]","171.196","171.089543276","-1.3","12","0","3","1","7","63.24","C8H13NO3","InChI=1S/C8H13NO3/c10-6-2-1-5-9-8(12)4-3-7-11/h6-7H,1-5H2,(H,9,12)","SKLRXSCPVXBXCO-UHFFFAOYSA-N" +"2050","O=CCCCCNC(=O)CCC=O","[R1]C(=O)CCCCNC(=O)CCC(=O)[R2]","185.223","185.10519334","-0.94","13","0","3","1","8","63.24","C9H15NO3","InChI=1S/C9H15NO3/c11-7-3-1-2-6-10-9(13)5-4-8-12/h7-8H,1-6H2,(H,10,13)","MKFLOQUEQSFDQC-UHFFFAOYSA-N" +"2051","O=CCCCCCNC(=O)CCC=O","[R1]C(=O)CCCCCNC(=O)CCC(=O)[R2]","199.25","199.120843404","-0.59","14","0","3","1","9","63.24","C10H17NO3","InChI=1S/C10H17NO3/c12-8-4-2-1-3-7-11-10(14)6-5-9-13/h8-9H,1-7H2,(H,11,14)","HQPRYQBUTVJJOR-UHFFFAOYSA-N" +"2052","O=CCCCCCCNC(=O)CCC=O","[R1]C(=O)CCCCCCNC(=O)CCC(=O)[R2]","213.277","213.136493468","-0.05","15","0","3","1","10","63.24","C11H19NO3","InChI=1S/C11H19NO3/c13-9-5-3-1-2-4-8-12-11(15)7-6-10-14/h9-10H,1-8H2,(H,12,15)","VYFWSDADWGESQE-UHFFFAOYSA-N" +"2053","O=CCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCCCCCCNC(=O)CCC(=O)[R2]","227.304","227.152143532","0.5","16","0","3","1","11","63.24","C12H21NO3","InChI=1S/C12H21NO3/c14-10-6-4-2-1-3-5-9-13-12(16)8-7-11-15/h10-11H,1-9H2,(H,13,16)","MZRUJUVKICNTBF-UHFFFAOYSA-N" +"2054","CCC(=O)NCCCC=O","[R1]C(=O)CCCNC(=O)CC[R2]","143.186","143.094628656","-0.2","10","0","2","1","5","46.17","C7H13NO2","InChI=1S/C7H13NO2/c1-2-7(10)8-5-3-4-6-9/h6H,2-5H2,1H3,(H,8,10)","XVHHPOUFOALLIJ-UHFFFAOYSA-N" +"2055","CCC(=O)NCCCCC=O","[R1]C(=O)CCCCNC(=O)CC[R2]","157.213","157.11027872","0.16","11","0","2","1","6","46.17","C8H15NO2","InChI=1S/C8H15NO2/c1-2-8(11)9-6-4-3-5-7-10/h7H,2-6H2,1H3,(H,9,11)","VEBVUJNCLGPSGK-UHFFFAOYSA-N" +"2056","CCC(=O)NCCCCCC=O","[R1]C(=O)CCCCCNC(=O)CC[R2]","171.24","171.125928784","0.52","12","0","2","1","7","46.17","C9H17NO2","InChI=1S/C9H17NO2/c1-2-9(12)10-7-5-3-4-6-8-11/h8H,2-7H2,1H3,(H,10,12)","DPTXVSMJDFUDHU-UHFFFAOYSA-N" +"2057","CCC(=O)NCCCCCCC=O","[R1]C(=O)CCCCCCNC(=O)CC[R2]","185.267","185.141578848","1.06","13","0","2","1","8","46.17","C10H19NO2","InChI=1S/C10H19NO2/c1-2-10(13)11-8-6-4-3-5-7-9-12/h9H,2-8H2,1H3,(H,11,13)","FYBJQBZQOMNYNF-UHFFFAOYSA-N" +"2058","CCC(=O)NCCCCCCCC=O","[R1]C(=O)CCCCCCCNC(=O)CC[R2]","199.294","199.157228912","1.6","14","0","2","1","9","46.17","C11H21NO2","InChI=1S/C11H21NO2/c1-2-11(14)12-9-7-5-3-4-6-8-10-13/h10H,2-9H2,1H3,(H,12,14)","ZNLJJEIDLGQNKY-UHFFFAOYSA-N" +"2059","CCC(=O)NCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCNC(=O)CC[R2]","241.375","241.204179104","3.22","17","0","2","1","12","46.17","C14H27NO2","InChI=1S/C14H27NO2/c1-2-14(17)15-12-10-8-6-4-3-5-7-9-11-13-16/h13H,2-12H2,1H3,(H,15,17)","IISFBNGXOHTZRV-UHFFFAOYSA-N" +"2060","CCC(=O)NCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCNC(=O)CC[R2]","255.402","255.219829168","3.77","18","0","2","1","13","46.17","C15H29NO2","InChI=1S/C15H29NO2/c1-2-15(18)16-13-11-9-7-5-3-4-6-8-10-12-14-17/h14H,2-13H2,1H3,(H,16,18)","JLRKEKNXGNIOIS-UHFFFAOYSA-N" +"2061","O=CCCCCC(=O)N(CC=O)CCS","[R1]C(=O)CCCCC(=O)N(CCS)CC(=O)[R2]","231.317","231.092914404","-0.38","15","0","4","1","9","54.45","C10H17NO3S","InChI=1S/C10H17NO3S/c12-7-3-1-2-4-10(14)11(5-8-13)6-9-15/h7-8,15H,1-6,9H2","CIYIWJAHSZMZHT-UHFFFAOYSA-N" +"2062","O=CCCCCCCC(=O)N(CC=O)CCS","[R1]C(=O)CCCCCCC(=O)N(CCS)CC(=O)[R2]","259.371","259.124214532","0.71","17","0","4","1","11","54.45","C12H21NO3S","InChI=1S/C12H21NO3S/c14-9-5-3-1-2-4-6-12(16)13(7-10-15)8-11-17/h9-10,17H,1-8,11H2","KDLSVNWBEJLHFU-UHFFFAOYSA-N" +"2063","O=CCCCCCCCCC(=O)N(CC=O)CCS","[R1]C(=O)CCCCCCCCC(=O)N(CCS)CC(=O)[R2]","287.425","287.15551466","1.79","19","0","4","1","13","54.45","C14H25NO3S","InChI=1S/C14H25NO3S/c16-11-7-5-3-1-2-4-6-8-14(18)15(9-12-17)10-13-19/h11-12,19H,1-10,13H2","PMLAVCZSJPIAPE-UHFFFAOYSA-N" +"2064","O=CCCCCCCCCCCC(=O)N(CC=O)CCS","[R1]C(=O)CCCCCCCCCCC(=O)N(CCS)CC(=O)[R2]","315.479","315.186814788","2.87","21","0","4","1","15","54.45","C16H29NO3S","InChI=1S/C16H29NO3S/c18-13-9-7-5-3-1-2-4-6-8-10-16(20)17(11-14-19)12-15-21/h13-14,21H,1-12,15H2","CQYJECFHICTEFY-UHFFFAOYSA-N" +"2065","CCNC(=O)CN(CCS)C(=O)CCC=O","[R1]C(=O)CCC(=O)N(CCS)CC(=O)NCC[R2]","246.332","246.103813436","-0.91","16","0","4","2","8","66.48","C10H18N2O3S","InChI=1S/C10H18N2O3S/c1-2-11-9(14)8-12(5-7-16)10(15)4-3-6-13/h6,16H,2-5,7-8H2,1H3,(H,11,14)","XOGPXGRENPGGCK-UHFFFAOYSA-N" +"2066","CCNC(=O)CN(CCS)C(=O)CCCCC=O","[R1]C(=O)CCCCC(=O)N(CCS)CC(=O)NCC[R2]","274.386","274.135113564","-0.19","18","0","4","2","10","66.48","C12H22N2O3S","InChI=1S/C12H22N2O3S/c1-2-13-11(16)10-14(7-9-18)12(17)6-4-3-5-8-15/h8,18H,2-7,9-10H2,1H3,(H,13,16)","KWZPVOLIYILKJB-UHFFFAOYSA-N" +"2067","CCNC(=O)CN(CCS)C(=O)CCCCCCC=O","[R1]C(=O)CCCCCCC(=O)N(CCS)CC(=O)NCC[R2]","302.44","302.166413692","0.89","20","0","4","2","12","66.48","C14H26N2O3S","InChI=1S/C14H26N2O3S/c1-2-15-13(18)12-16(9-11-20)14(19)8-6-4-3-5-7-10-17/h10,20H,2-9,11-12H2,1H3,(H,15,18)","FARBCPWXBKYKIT-UHFFFAOYSA-N" +"2068","CCNC(=O)CN(CCS)C(=O)CCCCCCCCC=O","[R1]C(=O)CCCCCCCCC(=O)N(CCS)CC(=O)NCC[R2]","330.494","330.19771382","1.97","22","0","4","2","14","66.48","C16H30N2O3S","InChI=1S/C16H30N2O3S/c1-2-17-15(20)14-18(11-13-22)16(21)10-8-6-4-3-5-7-9-12-19/h12,22H,2-11,13-14H2,1H3,(H,17,20)","NFQAEYAXXUFTMX-UHFFFAOYSA-N" +"2069","CCNC(=O)CN(CCS)C(=O)CCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCC(=O)N(CCS)CC(=O)NCC[R2]","358.548","358.229013948","3.06","24","0","4","2","16","66.48","C18H34N2O3S","InChI=1S/C18H34N2O3S/c1-2-19-17(22)16-20(13-15-24)18(23)12-10-8-6-4-3-5-7-9-11-14-21/h14,24H,2-13,15-16H2,1H3,(H,19,22)","NHESQSBNORYMRF-UHFFFAOYSA-N" +"2070","NCCCC=O","[R1]NCCCC(=O)[R2]","87.122","87.068413908","-0.92","6","0","2","1","3","43.09","C4H9NO","InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2","DZQLQEYLEYWJIB-UHFFFAOYSA-N" +"2071","NCCCCC=O","[R1]NCCCCC(=O)[R2]","101.149","101.084063972","-0.57","7","0","2","1","4","43.09","C5H11NO","InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2","SZBGXBOFCGNPEU-UHFFFAOYSA-N" +"2072","NCCCCCCC=O","[R1]NCCCCCCC(=O)[R2]","129.203","129.1153641","0.33","9","0","2","1","6","43.09","C7H15NO","InChI=1S/C7H15NO/c8-6-4-2-1-3-5-7-9/h7H,1-6,8H2","UGLZOVSJRNQLCS-UHFFFAOYSA-N" +"2073","COCCN","[R1]NCCOC[R2]","75.111","75.068413908","-0.86","5","0","2","1","2","35.25","C3H9NO","InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3","ASUDFOJKTJLAIK-UHFFFAOYSA-N" +"2074","COCCOCCOCCOCCN1C=C(CN)N=N1","[R1]NCC1=CN(N=N1)CCOCCOCCOCCOC[R2]","288.348","288.179755248","-2.07","20","1","8","1","13","93.65","C12H24N4O4","InChI=1S/C12H24N4O4/c1-17-4-5-19-8-9-20-7-6-18-3-2-16-11-12(10-13)14-15-16/h11H,2-10,13H2,1H3","MLDVXBSDNVTZFQ-UHFFFAOYSA-N" +"2075","CNC(=O)C(N)CCCCCNC(=O)CO","[R1]NC(CCCCCNC(=O)CO[R2])C(=O)NC","231.296","231.158291532","-1.24","16","0","4","4","8","104.45","C10H21N3O3","InChI=1S/C10H21N3O3/c1-12-10(16)8(11)5-3-2-4-6-13-9(15)7-14/h8,14H,2-7,11H2,1H3,(H,12,16)(H,13,15)","RUUHMTOIRNQACJ-UHFFFAOYSA-N" +"2076","CNC(=O)[C@@H](CN)NC(=O)CO","[R1]NC[C@H](C(=O)NC)NC(=O)CO[R2]","175.188","175.095691276","-2.67","12","0","4","4","4","104.45","C6H13N3O3","InChI=1S/C6H13N3O3/c1-8-6(12)4(2-7)9-5(11)3-10/h4,10H,2-3,7H2,1H3,(H,8,12)(H,9,11)/t4-/m1/s1","OESKKZJTOHNYDR-SCSAIBSYSA-N" +"2077","CNC(=O)[C@@H](CC1=CC=C(CN)C=C1)NC(=O)CO","[R1]NCC1=CC=C(C=C1)C[C@H](C(=O)NC)NC(=O)CO[R2]","265.313","265.142641468","-0.92","19","1","4","4","6","104.45","C13H19N3O3","InChI=1S/C13H19N3O3/c1-15-13(19)11(16-12(18)8-17)6-9-2-4-10(7-14)5-3-9/h2-5,11,17H,6-8,14H2,1H3,(H,15,19)(H,16,18)/t11-/m1/s1","DNEKBBFDRVBOAR-LLVKDONJSA-N" +"2078","CNC(=O)CNCCCCNC(=O)CO","[R1]N(CCCCNC(=O)CO[R2])CC(=O)NC","217.269","217.142641468","-1.48","15","0","4","4","8","90.46","C9H19N3O3","InChI=1S/C9H19N3O3/c1-10-8(14)6-11-4-2-3-5-12-9(15)7-13/h11,13H,2-7H2,1H3,(H,10,14)(H,12,15)","PFLPPBVXINXNIX-UHFFFAOYSA-N" +"2079","CCCCCCCCCNC(=O)CO","[R1]CCCCCCCCCNC(=O)CO[R2]","201.31","201.172878976","2.85","14","0","2","2","9","49.33","C11H23NO2","InChI=1S/C11H23NO2/c1-2-3-4-5-6-7-8-9-12-11(14)10-13/h13H,2-10H2,1H3,(H,12,14)","LZQITYYAZVMUJA-UHFFFAOYSA-N" +"2080","O=CNCCCCCNC(=O)C1=CC=CC=C1","[R1]C1=CC=C(C=C1)C(=O)NCCCCCNC(=O)[R2]","234.299","234.136827816","2.19","17","1","2","2","8","58.2","C13H18N2O2","InChI=1S/C13H18N2O2/c16-11-14-9-5-2-6-10-15-13(17)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,14,16)(H,15,17)","BTFQUGAEGFIQGB-UHFFFAOYSA-N" +"2081","NCCCCC(=O)NCC1=CC=C(CN)C=C1","[R1]NCCCCC(=O)NCC1=CC=C(C=C1)CN[R2]","235.331","235.168462292","-0.4","17","1","3","3","7","81.14","C13H21N3O","InChI=1S/C13H21N3O/c14-8-2-1-3-13(17)16-10-12-6-4-11(9-15)5-7-12/h4-7H,1-3,8-10,14-15H2,(H,16,17)","HAPHSJOCWOSDTB-UHFFFAOYSA-N" +"2082","NCCCCC(=O)NCCN","[R1]NCCCCC(=O)NCCN[R2]","159.233","159.137162164","-1.69","11","0","3","3","6","81.14","C7H17N3O","InChI=1S/C7H17N3O/c8-4-2-1-3-7(11)10-6-5-9/h1-6,8-9H2,(H,10,11)","MJADOUXUNZIOSR-UHFFFAOYSA-N" +"2083","NCCCCC(=O)NCCO","[R1]NCCCCC(=O)NCCO[R2]","160.217","160.121177752","-1.44","11","0","3","3","6","75.35","C7H16N2O2","InChI=1S/C7H16N2O2/c8-4-2-1-3-7(11)9-5-6-10/h10H,1-6,8H2,(H,9,11)","HPTUIAOLEWYPKS-UHFFFAOYSA-N" +"2084","NCCCCNC(=O)C1=CC=C(N)C=C1","[R1]NCCCCNC(=O)C1=CC=C(C=C1)N[R2]","207.277","207.137162164","0.29","15","1","3","3","5","81.14","C11H17N3O","InChI=1S/C11H17N3O/c12-7-1-2-8-14-11(15)9-3-5-10(13)6-4-9/h3-6H,1-2,7-8,12-13H2,(H,14,15)","BBSGTJMXSSLBBP-UHFFFAOYSA-N" +"2085","NCCCNC(=O)C1=CC=C(CO)C=C1","[R1]NCCCNC(=O)C1=CC=C(C=C1)CO[R2]","208.261","208.121177752","-0.27","15","1","3","3","5","75.35","C11H16N2O2","InChI=1S/C11H16N2O2/c12-6-1-7-13-11(15)10-4-2-9(8-14)3-5-10/h2-5,14H,1,6-8,12H2,(H,13,15)","RNWMTGIVZVMMBV-UHFFFAOYSA-N" +"2086","NCCCCNC(=O)C1=CC=C(CO)C=C1","[R1]NCCCCNC(=O)C1=CC=C(C=C1)CO[R2]","222.288","222.136827816","0.09","16","1","3","3","6","75.35","C12H18N2O2","InChI=1S/C12H18N2O2/c13-7-1-2-8-14-12(16)11-5-3-10(9-15)4-6-11/h3-6,15H,1-2,7-9,13H2,(H,14,16)","XMCXJWHMJOICDM-UHFFFAOYSA-N" +"2087","NCCCCCNC(=O)C1=CC=C(CO)C=C1","[R1]NCCCCCNC(=O)C1=CC=C(C=C1)CO[R2]","236.315","236.15247788","0.44","17","1","3","3","7","75.35","C13H20N2O2","InChI=1S/C13H20N2O2/c14-8-2-1-3-9-15-13(17)12-6-4-11(10-16)5-7-12/h4-7,16H,1-3,8-10,14H2,(H,15,17)","RLUBZNDHBGYOOR-UHFFFAOYSA-N" +"2088","NCCNC(=O)C1=CC=C(CO)C=C1","[R1]NCCNC(=O)C1=CC=C(C=C1)CO[R2]","194.234","194.105527688","-0.63","14","1","3","3","4","75.35","C10H14N2O2","InChI=1S/C10H14N2O2/c11-5-6-12-10(14)9-3-1-8(7-13)2-4-9/h1-4,13H,5-7,11H2,(H,12,14)","AQPOHSLOBQPTME-UHFFFAOYSA-N" +"2089","CCC1=CN(CCOC)N=N1","[R1]CCC1=CN(N=N1)CCOC[R2]","155.201","155.105862036","0.31","11","1","4","0","4","39.94","C7H13N3O","InChI=1S/C7H13N3O/c1-3-7-6-10(9-8-7)4-5-11-2/h6H,3-5H2,1-2H3","GONLUSVGEWCPMZ-UHFFFAOYSA-N" +"2090","CCC1=CN(CCOCCOC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOC[R2]","199.254","199.132076784","0.16","14","1","5","0","7","49.17","C9H17N3O2","InChI=1S/C9H17N3O2/c1-3-9-8-12(11-10-9)4-5-14-7-6-13-2/h8H,3-7H2,1-2H3","ASQBFHDTNMWTBO-UHFFFAOYSA-N" +"2091","CCC1=CN(CCOCCOCCOC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOC[R2]","243.307","243.158291532","0.01","17","1","6","0","10","58.4","C11H21N3O3","InChI=1S/C11H21N3O3/c1-3-11-10-14(13-12-11)4-5-16-8-9-17-7-6-15-2/h10H,3-9H2,1-2H3","HSLPMJUTOBAFIV-UHFFFAOYSA-N" +"2092","CCC1=CN(CCOCCOCCOCCOC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOC[R2]","287.36","287.18450628","-0.13","20","1","7","0","13","67.63","C13H25N3O4","InChI=1S/C13H25N3O4/c1-3-13-12-16(15-14-13)4-5-18-8-9-20-11-10-19-7-6-17-2/h12H,3-11H2,1-2H3","ARHMKVYBYIVQSC-UHFFFAOYSA-N" +"2093","CCC1=CN(CCOCCOCCOCCOCCOC)N=N1","[R1]CCC1=CN(N=N1)CCOCCOCCOCCOCCOC[R2]","331.413","331.210721028","-0.28","23","1","8","0","16","76.86","C15H29N3O5","InChI=1S/C15H29N3O5/c1-3-15-14-18(17-16-15)4-5-20-8-9-22-12-13-23-11-10-21-7-6-19-2/h14H,3-13H2,1-2H3","JRIAOTHANWJMFS-UHFFFAOYSA-N" +"2094","CCCCC(=O)NCCOCCOCCNC(=O)CC","[R1]CCCCC(=O)NCCOCCOCCNC(=O)CC[R2]","288.388","288.204907376","0.4","20","0","4","2","13","76.66","C14H28N2O4","InChI=1S/C14H28N2O4/c1-3-5-6-14(18)16-8-10-20-12-11-19-9-7-15-13(17)4-2/h3-12H2,1-2H3,(H,15,17)(H,16,18)","WABXZKIJKYZWMR-UHFFFAOYSA-N" +"2095","CCCCC(=O)NCCOCCOCCNC(=O)CCC(N)=O","[R1]CCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[R2]","331.413","331.210721028","-1.29","23","0","5","3","15","119.75","C15H29N3O5","InChI=1S/C15H29N3O5/c1-2-3-4-14(20)17-7-9-22-11-12-23-10-8-18-15(21)6-5-13(16)19/h2-12H2,1H3,(H2,16,19)(H,17,20)(H,18,21)","QDBFKFYGVXQNJL-UHFFFAOYSA-N" +"2096","CCCCC(=O)NCCCCCC(N)=O","[R1]CCCCC(=O)NCCCCCC(=O)N[R2]","214.309","214.168127944","0.83","15","0","2","2","9","72.19","C11H22N2O2","InChI=1S/C11H22N2O2/c1-2-3-8-11(15)13-9-6-4-5-7-10(12)14/h2-9H2,1H3,(H2,12,14)(H,13,15)","JPEONIAOJWHVKX-UHFFFAOYSA-N" +"2097","CC1=CN(CCC(=O)NCCCCCC(N)=O)N=N1","[R1]CC1=CN(N=N1)CCC(=O)NCCCCCC(=O)N[R2]","267.333","267.169524912","-0.81","19","1","5","2","9","102.9","C12H21N5O2","InChI=1S/C12H21N5O2/c1-10-9-17(16-15-10)8-6-12(19)14-7-4-2-3-5-11(13)18/h9H,2-8H2,1H3,(H2,13,18)(H,14,19)","NINMHIMKRHXZOX-UHFFFAOYSA-N" +"2098","CCCC1=CN(CCC(=O)NCCCCCC(N)=O)N=N1","[R1]CCCC1=CN(N=N1)CCC(=O)NCCCCCC(=O)N[R2]","295.387","295.20082504","-0.02","21","1","5","2","11","102.9","C14H25N5O2","InChI=1S/C14H25N5O2/c1-2-6-12-11-19(18-17-12)10-8-14(21)16-9-5-3-4-7-13(15)20/h11H,2-10H2,1H3,(H2,15,20)(H,16,21)","UBRZYHYFCKSPEW-UHFFFAOYSA-N" +"2099","CCCCC1=CN(CCC(=O)NCCCCCC(N)=O)N=N1","[R1]CCCCC1=CN(N=N1)CCC(=O)NCCCCCC(=O)N[R2]","309.414","309.216475104","0.52","22","1","5","2","12","102.9","C15H27N5O2","InChI=1S/C15H27N5O2/c1-2-3-7-13-12-20(19-18-13)11-9-15(22)17-10-6-4-5-8-14(16)21/h12H,2-11H2,1H3,(H2,16,21)(H,17,22)","PRHQUIAOQZZTSR-UHFFFAOYSA-N" +"2100","CCCCCCCCCC1=CN(CCC(=O)NCCCCCC(N)=O)N=N1","[R1]CCCCCCCCCC1=CN(N=N1)CCC(=O)NCCCCCC(=O)N[R2]","379.549","379.294725424","3.23","27","1","5","2","17","102.9","C20H37N5O2","InChI=1S/C20H37N5O2/c1-2-3-4-5-6-7-9-12-18-17-25(24-23-18)16-14-20(27)22-15-11-8-10-13-19(21)26/h17H,2-16H2,1H3,(H2,21,26)(H,22,27)","ASOAZWHDZMBXPJ-UHFFFAOYSA-N" +"2101","CC(=O)NCCCCCCCO","[R1]CC(=O)NCCCCCCCO[R2]","173.256","173.141578848","0.83","12","0","2","2","7","49.33","C9H19NO2","InChI=1S/C9H19NO2/c1-9(12)10-7-5-3-2-4-6-8-11/h11H,2-8H2,1H3,(H,10,12)","PQEXLWAOJGPMOF-UHFFFAOYSA-N" +"2102","CC(=O)N1CCC(CN2CCNCC2)CC1","[R1]CC(=O)N1CCC(CC1)CN2CCN(CC2)[R2]","225.336","225.184112356","-0.15","16","2","3","1","2","35.58","C12H23N3O","InChI=1S/C12H23N3O/c1-11(16)15-6-2-12(3-7-15)10-14-8-4-13-5-9-14/h12-13H,2-10H2,1H3","OXPCYBKLNZDFTK-UHFFFAOYSA-N" +"2103","CCCCCN1C=C(CO)N=N1","[R1]OCC1=CN(N=N1)CCCCC[R2]","169.228","169.1215121","0.57","12","1","4","1","5","50.94","C8H15N3O","InChI=1S/C8H15N3O/c1-2-3-4-5-11-6-8(7-12)9-10-11/h6,12H,2-5,7H2,1H3","DYGYDLGRPUBYQE-UHFFFAOYSA-N" +"2104","CCCCCCCCCN1C=C(CO)N=N1","[R1]OCC1=CN(N=N1)CCCCCCCCC[R2]","225.336","225.184112356","2.73","16","1","4","1","9","50.94","C12H23N3O","InChI=1S/C12H23N3O/c1-2-3-4-5-6-7-8-9-15-10-12(11-16)13-14-15/h10,16H,2-9,11H2,1H3","YDDSFTMOOWQCNI-UHFFFAOYSA-N" +"2105","CCCCCCCCCCCN1C=C(CO)N=N1","[R1]OCC1=CN(N=N1)CCCCCCCCCCC[R2]","253.39","253.215412484","3.81","18","1","4","1","11","50.94","C14H27N3O","InChI=1S/C14H27N3O/c1-2-3-4-5-6-7-8-9-10-11-17-12-14(13-18)15-16-17/h12,18H,2-11,13H2,1H3","ZEDHISZMZUCHOR-UHFFFAOYSA-N" +"2106","CCCCCCCCCN1C=C(CCCO)N=N1","[R1]OCCCC1=CN(N=N1)CCCCCCCCC[R2]","253.39","253.215412484","3.55","18","1","4","1","11","50.94","C14H27N3O","InChI=1S/C14H27N3O/c1-2-3-4-5-6-7-8-11-17-13-14(15-16-17)10-9-12-18/h13,18H,2-12H2,1H3","UBZGDQFQWMWHHQ-UHFFFAOYSA-N" +"2107","COCCOCCOCCN1C=C(CO)N=N1","[R1]OCC1=CN(N=N1)CCOCCOCCOC[R2]","245.279","245.137556088","-1.67","17","1","7","1","10","78.63","C10H19N3O4","InChI=1S/C10H19N3O4/c1-15-4-5-17-7-6-16-3-2-13-8-10(9-14)11-12-13/h8,14H,2-7,9H2,1H3","FZBUMZKYCTUDFB-UHFFFAOYSA-N" +"2108","CCOCCOCCOCCOCCC(=O)N1CCC(C)CC1","[R1]CC1CCN(CC1)C(=O)CCOCCOCCOCCOCC[R2]","331.453","331.235873156","0.72","23","1","5","0","13","57.23","C17H33NO5","InChI=1S/C17H33NO5/c1-3-20-10-11-22-14-15-23-13-12-21-9-6-17(19)18-7-4-16(2)5-8-18/h16H,3-15H2,1-2H3","VEZRCBWMTWPMLM-UHFFFAOYSA-N" +"2109","CCOCCOCCC(=O)N1CCC(C)CC1","[R1]CC1CCN(CC1)C(=O)CCOCCOCC[R2]","243.347","243.18344366","1.01","17","1","3","0","7","38.77","C13H25NO3","InChI=1S/C13H25NO3/c1-3-16-10-11-17-9-6-13(15)14-7-4-12(2)5-8-14/h12H,3-11H2,1-2H3","WIXMDBQPAKJLNK-UHFFFAOYSA-N" +"2110","CCOCCC(=O)N1CCC(C)CC1","[R1]CC1CCN(CC1)C(=O)CCOCC[R2]","199.294","199.157228912","1.16","14","1","2","0","4","29.54","C11H21NO2","InChI=1S/C11H21NO2/c1-3-14-9-6-11(13)12-7-4-10(2)5-8-12/h10H,3-9H2,1-2H3","GHHXIYYKDMDMIS-UHFFFAOYSA-N" +"2111","CCC(=O)N1CCC(C)CC1","[R1]CC1CCN(CC1)C(=O)CC[R2]","155.241","155.131014164","1.48","11","1","1","0","1","20.31","C9H17NO","InChI=1S/C9H17NO/c1-3-9(11)10-6-4-8(2)5-7-10/h8H,3-7H2,1-2H3","JOLSRNOUXISBRG-UHFFFAOYSA-N" +"2112","CCOCCOCCOCCOCCOCCC(=O)N1CCC(C)CC1","[R1]CC1CCN(CC1)C(=O)CCOCCOCCOCCOCCOCC[R2]","375.506","375.262087904","0.57","26","1","6","0","16","66.46","C19H37NO6","InChI=1S/C19H37NO6/c1-3-22-10-11-24-14-15-26-17-16-25-13-12-23-9-6-19(21)20-7-4-18(2)5-8-20/h18H,3-17H2,1-2H3","AYMRLFZCSVZRQD-UHFFFAOYSA-N" +"2113","CC1CCN(C(=O)COCCOCCOCCO)CC1","[R1]CC1CCN(CC1)C(=O)COCCOCCOCCO[R2]","289.372","289.188922964","-0.09","20","1","5","1","10","68.23","C14H27NO5","InChI=1S/C14H27NO5/c1-13-2-4-15(5-3-13)14(17)12-20-11-10-19-9-8-18-7-6-16/h13,16H,2-12H2,1H3","ZCPORGJEVGPZBU-UHFFFAOYSA-N" +"2114","O=CCOCCOCCNC(=O)C1=NC(C2=NC3=CC=C(O)C=C3S2)SC1","[R1]OC1=CC2=C(C=C1)N=C(S2)C3N=C(CS3)C(=O)NCCOCCOCC(=O)[R2]","409.489","409.076612708","0.95","27","3","9","2","10","110.11","C17H19N3O5S2","InChI=1S/C17H19N3O5S2/c21-4-6-25-8-7-24-5-3-18-15(23)13-10-26-16(20-13)17-19-12-2-1-11(22)9-14(12)27-17/h1-2,4,9,16,22H,3,5-8,10H2,(H,18,23)","GOLACHITOKIFBU-UHFFFAOYSA-N" +"2115","CCCN1C=C(C)N=N1","[R1]CCCN1C=C(N=N1)C[R2]","125.175","125.095297352","0.92","9","1","3","0","2","30.71","C6H11N3","InChI=1S/C6H11N3/c1-3-4-9-5-6(2)7-8-9/h5H,3-4H2,1-2H3","ZXLSJRXUAOMZTI-UHFFFAOYSA-N" +"2116","CCCCN1C=C(C)N=N1","[R1]CCCCN1C=C(N=N1)C[R2]","139.202","139.110947416","1.27","10","1","3","0","3","30.71","C7H13N3","InChI=1S/C7H13N3/c1-3-4-5-10-6-7(2)8-9-10/h6H,3-5H2,1-2H3","MYLJNRLZLNTTMH-UHFFFAOYSA-N" +"2117","CCCCCN1C=C(C)N=N1","[R1]CCCCCN1C=C(N=N1)C[R2]","153.229","153.12659748","1.82","11","1","3","0","4","30.71","C8H15N3","InChI=1S/C8H15N3/c1-3-4-5-6-11-7-8(2)9-10-11/h7H,3-6H2,1-2H3","NGPORLBABXGWLK-UHFFFAOYSA-N" +"2118","CCCCCCN1C=C(C)N=N1","[R1]CCCCCCN1C=C(N=N1)C[R2]","167.256","167.142247544","2.36","12","1","3","0","5","30.71","C9H17N3","InChI=1S/C9H17N3/c1-3-4-5-6-7-12-8-9(2)10-11-12/h8H,3-7H2,1-2H3","WQWGJNYVTILRSK-UHFFFAOYSA-N" +"2119","CCOCCOCCOCCOCCN1C=C(C)N=N1","[R1]CCOCCOCCOCCOCCN1C=C(N=N1)C[R2]","287.36","287.18450628","-0.2","20","1","7","0","13","67.63","C13H25N3O4","InChI=1S/C13H25N3O4/c1-3-17-6-7-19-10-11-20-9-8-18-5-4-16-12-13(2)14-15-16/h12H,3-11H2,1-2H3","YHUVOJYLWJUSCL-UHFFFAOYSA-N" +"2120","CCCCCN1C=C(CC)N=N1","[R1]CCCCCN1C=C(N=N1)CC[R2]","167.256","167.142247544","2.25","12","1","3","0","5","30.71","C9H17N3","InChI=1S/C9H17N3/c1-3-5-6-7-12-8-9(4-2)10-11-12/h8H,3-7H2,1-2H3","WECBLIGQUNMREJ-UHFFFAOYSA-N" +"2121","CCOCCN1C=C(CC)N=N1","[R1]CCOCCN1C=C(N=N1)CC[R2]","169.228","169.1215121","0.67","12","1","4","0","5","39.94","C8H15N3O","InChI=1S/C8H15N3O/c1-3-8-7-11(10-9-8)5-6-12-4-2/h7H,3-6H2,1-2H3","VFQMDZJJZGHWFV-UHFFFAOYSA-N" +"2122","NCC1CN(C(=O)CCC=O)C1","[R1]C(=O)CCC(=O)N1CC(C1)CN[R2]","170.212","170.105527688","-1.82","12","1","3","1","4","63.4","C8H14N2O2","InChI=1S/C8H14N2O2/c9-4-7-5-10(6-7)8(12)2-1-3-11/h3,7H,1-2,4-6,9H2","ZNLHFSMJQDVFHS-UHFFFAOYSA-N" +"2123","CC1CN(C(=O)CC=O)C1","[R1]C(=O)CC(=O)N1CC(C1)C[R2]","141.17","141.078978592","-0.08","10","1","2","0","2","37.38","C7H11NO2","InChI=1S/C7H11NO2/c1-6-4-8(5-6)7(10)2-3-9/h3,6H,2,4-5H2,1H3","XARQSTZMZIDONQ-UHFFFAOYSA-N" +"2124","CC1CN(CC2CN(C(=O)CCC=O)C2)C1","[R1]C(=O)CCC(=O)N1CC(C1)CN2CC(C2)C[R2]","224.304","224.15247788","-0.27","16","2","3","0","5","40.62","C12H20N2O2","InChI=1S/C12H20N2O2/c1-10-5-13(6-10)7-11-8-14(9-11)12(16)3-2-4-15/h4,10-11H,2-3,5-9H2,1H3","YDIYSBOPVAKAKN-UHFFFAOYSA-N" +"2125","CC1CCN(C(=O)CCC=O)C1","[R1]C(=O)CCC(=O)N1CCC(C1)C[R2]","169.224","169.11027872","0.02","12","1","2","0","3","37.38","C9H15NO2","InChI=1S/C9H15NO2/c1-8-4-5-10(7-8)9(12)3-2-6-11/h6,8H,2-5,7H2,1H3","KSVZOTMWDZNGLT-UHFFFAOYSA-N" +"2126","CC1CCN(C(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)N1CCC(CC1)C[R2]","183.251","183.125928784","0.37","13","1","2","0","3","37.38","C10H17NO2","InChI=1S/C10H17NO2/c1-9-4-6-11(7-5-9)10(13)3-2-8-12/h8-9H,2-7H2,1H3","AIGLTQBFLKOTJA-UHFFFAOYSA-N" +"2127","CCOCCOCCN1C=C(COCCC=O)N=N1","[R1]CCOCCOCCN1C=C(N=N1)COCCC(=O)[R2]","271.317","271.153206152","-1.19","19","1","7","0","12","75.47","C12H21N3O4","InChI=1S/C12H21N3O4/c1-2-17-8-9-18-7-4-15-10-12(13-14-15)11-19-6-3-5-16/h5,10H,2-4,6-9,11H2,1H3","XIJODWJVANKBFL-UHFFFAOYSA-N" +"2128","CCOCCOCC1=CN(CCOCCOC)N=N1","[R1]COCCOCCN1C=C(N=N1)COCCOCC[R2]","273.333","273.168856216","-0.77","19","1","7","0","12","67.63","C12H23N3O4","InChI=1S/C12H23N3O4/c1-3-17-8-9-19-11-12-10-15(14-13-12)4-5-18-7-6-16-2/h10H,3-9,11H2,1-2H3","ZKFQQELXNBSHBK-UHFFFAOYSA-N" +"2129","CCOCCOCNC(=O)CCCO","[R1]CCOCCOCNC(=O)CCCO[R2]","205.254","205.131408088","-0.68","14","0","4","2","9","67.79","C9H19NO4","InChI=1S/C9H19NO4/c1-2-13-6-7-14-8-10-9(12)4-3-5-11/h11H,2-8H2,1H3,(H,10,12)","RFAQMVAUIFJVLR-UHFFFAOYSA-N" +"2130","NC(=O)COCCNC(=O)CO","[R1]NC(=O)COCCNC(=O)CO[R2]","176.172","176.079706864","-2.32","12","0","4","3","6","101.65","C6H12N2O4","InChI=1S/C6H12N2O4/c7-5(10)4-12-2-1-8-6(11)3-9/h9H,1-4H2,(H2,7,10)(H,8,11)","BLFDRXVTVIOHRH-UHFFFAOYSA-N" +"2131","NC(=O)CCOCCOCCOCCNC(=O)CO","[R1]NC(=O)CCOCCOCCOCCNC(=O)CO[R2]","278.305","278.147786424","-2.71","19","0","6","3","13","120.11","C11H22N2O6","InChI=1S/C11H22N2O6/c12-10(15)1-3-17-5-7-19-8-6-18-4-2-13-11(16)9-14/h14H,1-9H2,(H2,12,15)(H,13,16)","PEQHLZXVCGFIHX-UHFFFAOYSA-N" +"2132","NC(=O)CCOCCOCCOCCOCCNC(=O)CO","[R1]NC(=O)CCOCCOCCOCCOCCNC(=O)CO[R2]","322.358","322.174001172","-2.86","22","0","7","3","16","129.34","C13H26N2O7","InChI=1S/C13H26N2O7/c14-12(17)1-3-19-5-7-21-9-10-22-8-6-20-4-2-15-13(18)11-16/h16H,1-11H2,(H2,14,17)(H,15,18)","JNUKOEDWODQUIQ-UHFFFAOYSA-N" +"2133","CC(=O)NCCOCCOCCOCCOCCC(N)=O","[R1]NC(=O)CCOCCOCCOCCOCCNC(=O)C[R2]","306.359","306.179086552","-2.2","21","0","6","2","15","109.11","C13H26N2O6","InChI=1S/C13H26N2O6/c1-12(16)15-3-5-19-7-9-21-11-10-20-8-6-18-4-2-13(14)17/h2-11H2,1H3,(H2,14,17)(H,15,16)","GFALIXVEFMCPKK-UHFFFAOYSA-N" +"2134","NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)C1=CC=C2C(=C1)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O)=CC=C21)NC(=O)COCCOCCNC(=O)CO","[R1]NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O)NC(=O)COCCOCCNC(=O)CO[R2]","851.863","851.322515868","-0.49","61","5","15","8","25","292.63","C41H49N5O15","InChI=1S/C41H49N5O15/c42-35(50)23-58-17-15-57-14-12-45-39(54)32(46-37(52)24-59-18-16-56-13-11-43-36(51)22-47)3-1-2-10-44-38(53)25-4-7-29-28(19-25)40(55)61-41(29)30-8-5-26(48)20-33(30)60-34-21-27(49)6-9-31(34)41/h4-9,19-21,32,47-49H,1-3,10-18,22-24H2,(H2,42,50)(H,43,51)(H,44,53)(H,45,54)(H,46,52)/t32-/m0/s1","DFLFGVZPKYATOH-YTTGMZPUSA-N" +"2135","CCCCC(=O)NCCOCCOCC","[R1]CCCCC(=O)NCCOCCOCC[R2]","217.309","217.167793596","0.98","15","0","3","1","10","47.56","C11H23NO3","InChI=1S/C11H23NO3/c1-3-5-6-11(13)12-7-8-15-10-9-14-4-2/h3-10H2,1-2H3,(H,12,13)","TWSPGSNQCWJPEZ-UHFFFAOYSA-N" +"2136","NC=O","[R1]C(=O)N[R2]","45.041","45.021463716","-0.52","3","0","1","1","0","43.09","CH3NO","InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)","ZHNUHDYFZUAESO-UHFFFAOYSA-N" +"2137","CCC(=O)N1CCC(O)CC1","[R1]C1(CCN(CC1)C(=O)CC[R2])O","157.213","157.11027872","0.06","11","1","2","1","1","40.54","C8H15NO2","InChI=1S/C8H15NO2/c1-2-8(11)9-5-3-7(10)4-6-9/h7,10H,2-6H2,1H3","RIIRBWCELNIZOI-UHFFFAOYSA-N" +"2138","CC(=O)N1CCC(O)CC1","[R1]C1CN(CCC1O)C(=O)C[R2]","143.186","143.094628656","-0.41","10","1","2","1","0","40.54","C7H13NO2","InChI=1S/C7H13NO2/c1-6(9)8-4-2-7(10)3-5-8/h7,10H,2-5H2,1H3","KZPIFQYDCVCSDS-UHFFFAOYSA-N" +"2139","CCCCCCCCCCC(N)=O","[R1]NC(=O)CCCCCCCCCC[R2]","185.311","185.177964356","3.76","13","0","1","1","9","43.09","C11H23NO","InChI=1S/C11H23NO/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H2,12,13)","FKVMWDZRDMCIAJ-UHFFFAOYSA-N" +"2140","CCOCCOCCC(=O)NCCCCCC=O","[R1]CCOCCOCCC(=O)NCCCCCC(=O)[R2]","259.346","259.17835828","0.05","18","0","4","1","13","64.63","C13H25NO4","InChI=1S/C13H25NO4/c1-2-17-11-12-18-10-7-13(16)14-8-5-3-4-6-9-15/h9H,2-8,10-12H2,1H3,(H,14,16)","FUUZPOCSAQBTAX-UHFFFAOYSA-N" +"2141","CCCCNC(=O)CCOCCOCCOCC","[R1]CCCCNC(=O)CCOCCOCCOCC[R2]","261.362","261.194008344","0.65","18","0","4","1","13","56.79","C13H27NO4","InChI=1S/C13H27NO4/c1-3-5-7-14-13(15)6-8-17-11-12-18-10-9-16-4-2/h3-12H2,1-2H3,(H,14,15)","UBXKGZDHVQJPSV-UHFFFAOYSA-N" +"2142","CCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCC[R2]","179.223","179.105862036","0.68","13","1","3","2","3","68.01","C9H13N3O","InChI=1S/C9H13N3O/c1-2-5-11-9(13)7-3-4-8(10)12-6-7/h3-4,6H,2,5H2,1H3,(H2,10,12)(H,11,13)","XOPPHPVZBXSGOW-UHFFFAOYSA-N" +"2143","CCCCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCCCC[R2]","207.277","207.137162164","1.57","15","1","3","2","5","68.01","C11H17N3O","InChI=1S/C11H17N3O/c1-2-3-4-7-13-11(15)9-5-6-10(12)14-8-9/h5-6,8H,2-4,7H2,1H3,(H2,12,14)(H,13,15)","GLKRZQCNOQUZKQ-UHFFFAOYSA-N" +"2144","CCCCCCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCCCCCC[R2]","235.331","235.168462292","2.66","17","1","3","2","7","68.01","C13H21N3O","InChI=1S/C13H21N3O/c1-2-3-4-5-6-9-15-13(17)11-7-8-12(14)16-10-11/h7-8,10H,2-6,9H2,1H3,(H2,14,16)(H,15,17)","BDVBFHJUIQIPSC-UHFFFAOYSA-N" +"2145","CCCCCCCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCCCCCCC[R2]","249.358","249.184112356","3.2","18","1","3","2","8","68.01","C14H23N3O","InChI=1S/C14H23N3O/c1-2-3-4-5-6-7-10-16-14(18)12-8-9-13(15)17-11-12/h8-9,11H,2-7,10H2,1H3,(H2,15,17)(H,16,18)","WWLRTOCLTYGDRF-UHFFFAOYSA-N" +"2146","CCCCCCCCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCCCCCCCC[R2]","263.385","263.19976242","3.74","19","1","3","2","9","68.01","C15H25N3O","InChI=1S/C15H25N3O/c1-2-3-4-5-6-7-8-11-17-15(19)13-9-10-14(16)18-12-13/h9-10,12H,2-8,11H2,1H3,(H2,16,18)(H,17,19)","MVLYKKLFLALMCJ-UHFFFAOYSA-N" +"2147","CCCCCCCCCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCCCCCCCCC[R2]","277.412","277.215412484","4.28","20","1","3","2","10","68.01","C16H27N3O","InChI=1S/C16H27N3O/c1-2-3-4-5-6-7-8-9-12-18-16(20)14-10-11-15(17)19-13-14/h10-11,13H,2-9,12H2,1H3,(H2,17,19)(H,18,20)","BATJUTGRDMKODQ-UHFFFAOYSA-N" +"2148","CCCCCCCCCCCNC(=O)C1=CC=C(N)N=C1","[R1]NC1=NC=C(C=C1)C(=O)NCCCCCCCCCCC[R2]","291.439","291.231062548","4.82","21","1","3","2","11","68.01","C17H29N3O","InChI=1S/C17H29N3O/c1-2-3-4-5-6-7-8-9-10-13-19-17(21)15-11-12-16(18)20-14-15/h11-12,14H,2-10,13H2,1H3,(H2,18,20)(H,19,21)","VGVMGQBSYWBURE-UHFFFAOYSA-N" +"2149","O=C(CO)NCCOCCO","[R1]OCCOCCNC(=O)CO[R2]","163.173","163.084457896","-1.94","11","0","4","3","6","78.79","C6H13NO4","InChI=1S/C6H13NO4/c8-2-4-11-3-1-7-6(10)5-9/h8-9H,1-5H2,(H,7,10)","FUFOEFCRWXASGF-UHFFFAOYSA-N" +"2150","O=C(CO)NCCOCCOCCO","[R1]OCCOCCOCCNC(=O)CO[R2]","207.226","207.110672644","-2.09","14","0","5","3","9","88.02","C8H17NO5","InChI=1S/C8H17NO5/c10-2-4-14-6-5-13-3-1-9-8(12)7-11/h10-11H,1-7H2,(H,9,12)","HLPLWHOQAKWZIS-UHFFFAOYSA-N" +"2151","O=C(CO)NCCCCCCCO","[R1]OCCCCCCCNC(=O)CO[R2]","189.255","189.136493468","0.17","13","0","3","3","8","69.56","C9H19NO3","InChI=1S/C9H19NO3/c11-7-5-3-1-2-4-6-10-9(13)8-12/h11-12H,1-8H2,(H,10,13)","PDZNKHMBYNIFAG-UHFFFAOYSA-N" +"2152","O=C(CCOCCO)N1CCC(O)CC1","[R1]OC1CCN(CC1)C(=O)CCOCCO[R2]","217.265","217.131408088","-1.3","15","1","4","2","5","70","C10H19NO4","InChI=1S/C10H19NO4/c12-6-8-15-7-3-10(14)11-4-1-9(13)2-5-11/h9,12-13H,1-8H2","PZLINOPOPNLLFB-UHFFFAOYSA-N" +"2153","CCOCCC(=O)N1CCC(O)CC1","[R1]OC1CCN(CC1)C(=O)CCOCC[R2]","201.266","201.136493468","-0.25","14","1","3","1","4","49.77","C10H19NO3","InChI=1S/C10H19NO3/c1-2-14-8-5-10(13)11-6-3-9(12)4-7-11/h9,12H,2-8H2,1H3","ZIDLCCXLMRVIEX-UHFFFAOYSA-N" +"2154","O=C(CO)NCCOCCC(=O)N1CCC(O)CC1","[R1]OC1CCN(CC1)C(=O)CCOCCNC(=O)CO[R2]","274.317","274.152871804","-1.96","19","1","5","3","7","99.1","C12H22N2O5","InChI=1S/C12H22N2O5/c15-9-11(17)13-4-8-19-7-3-12(18)14-5-1-10(16)2-6-14/h10,15-16H,1-9H2,(H,13,17)","YEASYIVFDANOKJ-UHFFFAOYSA-N" +"2155","CCOCCOCCC(=O)N1CCC(O)CC1","[R1]OC1CCN(CC1)C(=O)CCOCCOCC[R2]","245.319","245.162708216","-0.4","17","1","4","1","7","59","C12H23NO4","InChI=1S/C12H23NO4/c1-2-16-9-10-17-8-5-12(15)13-6-3-11(14)4-7-13/h11,14H,2-10H2,1H3","DCPDDVNFHLBCDC-UHFFFAOYSA-N" +"2156","O=C(CCOCCOCCO)N1CCC(O)CC1","[R1]OC1CCN(CC1)C(=O)CCOCCOCCO[R2]","261.318","261.157622836","-1.45","18","1","5","2","8","79.23","C12H23NO5","InChI=1S/C12H23NO5/c14-6-8-18-10-9-17-7-3-12(16)13-4-1-11(15)2-5-13/h11,14-15H,1-10H2","GYXKILJBMIGWQS-UHFFFAOYSA-N" +"2157","O=C(CO)NCCOCCOCCC(=O)N1CCC(O)CC1","[R1]OC1CCN(CC1)C(=O)CCOCCOCCNC(=O)CO[R2]","318.37","318.179086552","-2.11","22","1","6","3","10","108.33","C14H26N2O6","InChI=1S/C14H26N2O6/c17-11-13(19)15-4-8-22-10-9-21-7-3-14(20)16-5-1-12(18)2-6-16/h12,17-18H,1-11H2,(H,15,19)","FXCJCWVQZFDLLA-UHFFFAOYSA-N" +"2158","CCOCCC(=O)N1CC(O)C1","[R1]OC1CN(C1)C(=O)CCOCC[R2]","173.212","173.10519334","-0.97","12","1","3","1","4","49.77","C8H15NO3","InChI=1S/C8H15NO3/c1-2-12-4-3-8(11)9-5-7(10)6-9/h7,10H,2-6H2,1H3","BWKLEEZPPRUEPP-UHFFFAOYSA-N" +"2159","O=C(CO)NCCOCCC(=O)N1CC(O)C1","[R1]OC1CN(C1)C(=O)CCOCCNC(=O)CO[R2]","246.263","246.121571676","-2.67","17","1","5","3","7","99.1","C10H18N2O5","InChI=1S/C10H18N2O5/c13-7-9(15)11-2-4-17-3-1-10(16)12-5-8(14)6-12/h8,13-14H,1-7H2,(H,11,15)","YCDRLSZTJQLUFG-UHFFFAOYSA-N" +"2160","CCOCCOCCC(=O)N1CC(O)C1","[R1]OC1CN(C1)C(=O)CCOCCOCC[R2]","217.265","217.131408088","-1.12","15","1","4","1","7","59","C10H19NO4","InChI=1S/C10H19NO4/c1-2-14-5-6-15-4-3-10(13)11-7-9(12)8-11/h9,12H,2-8H2,1H3","UDWGNNZGFSXUOE-UHFFFAOYSA-N" +"2161","O=C(CCOCCOCCO)N1CC(O)C1","[R1]OC1CN(C1)C(=O)CCOCCOCCO[R2]","233.264","233.126322708","-2.17","16","1","5","2","8","79.23","C10H19NO5","InChI=1S/C10H19NO5/c12-2-4-16-6-5-15-3-1-10(14)11-7-9(13)8-11/h9,12-13H,1-8H2","YSWYVBFSBHCPIA-UHFFFAOYSA-N" +"2162","O=C(CO)NCCOCCOCCC(=O)N1CC(O)C1","[R1]OC1CN(C1)C(=O)CCOCCOCCNC(=O)CO[R2]","290.316","290.147786424","-2.82","20","1","6","3","10","108.33","C12H22N2O6","InChI=1S/C12H22N2O6/c15-9-11(17)13-2-4-20-6-5-19-3-1-12(18)14-7-10(16)8-14/h10,15-16H,1-9H2,(H,13,17)","MTBZFPDDFKUONM-UHFFFAOYSA-N" +"2163","OCCCCCCCCCCO","[R1]OCCCCCCCCCCO[R2]","174.284","174.161979944","2.45","12","0","2","2","9","40.46","C10H22O2","InChI=1S/C10H22O2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2","FOTKYAAJKYLFFN-UHFFFAOYSA-N" +"2164","O=C(CO)NCCCCCCCCCCO","[R1]OCCCCCCCCCCNC(=O)CO[R2]","231.336","231.18344366","1.8","16","0","3","3","11","69.56","C12H25NO3","InChI=1S/C12H25NO3/c14-10-8-6-4-2-1-3-5-7-9-13-12(16)11-15/h14-15H,1-11H2,(H,13,16)","QHQBFXHHXKVRNM-UHFFFAOYSA-N" +"2165","O=C(CO)NCCOCCOCCCN1CC(O)C1","[R1]OC1CN(C1)CCCOCCOCCNC(=O)CO[R2]","276.333","276.168521868","-1.86","19","1","6","3","11","91.26","C12H24N2O5","InChI=1S/C12H24N2O5/c15-10-12(17)13-2-5-19-7-6-18-4-1-3-14-8-11(16)9-14/h11,15-16H,1-10H2,(H,13,17)","OEAGMJWNQJQDOY-UHFFFAOYSA-N" +"2166","CCOCCOCCOCCOCCOCCO","[R1]CCOCCOCCOCCOCCOCCO[R2]","266.334","266.172938552","-0.83","18","0","6","1","15","66.38","C12H26O6","InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3","NJRFAMBTWHGSDE-UHFFFAOYSA-N" +"2167","CCCCCCCCCCO","[R1]OCCCCCCCCCC[R2]","158.285","158.167065324","4.04","11","0","1","1","8","20.23","C10H22O","InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3","MWKFXSUHUHTGQN-UHFFFAOYSA-N" +"2168","O=C(CCOCCO)N1CC(O)C1","[R1]OC1CN(C1)C(=O)CCOCCO[R2]","189.211","189.10010796","-2.02","13","1","4","2","5","70","C8H15NO4","InChI=1S/C8H15NO4/c10-2-4-13-3-1-8(12)9-5-7(11)6-9/h7,10-11H,1-6H2","QSWVRNAVZCJKPD-UHFFFAOYSA-N" +"2169","O=C(CO)NCCOCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCOCCNC(=O)CO[R2]","260.334","260.173607248","-1","18","1","5","3","8","82.03","C12H24N2O4","InChI=1S/C12H24N2O4/c15-10-12(17)13-4-9-18-8-1-5-14-6-2-11(16)3-7-14/h11,15-16H,1-10H2,(H,13,17)","VKAJFWJLBPOXBK-UHFFFAOYSA-N" +"2170","O=C(CO)NCCOCCOCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCOCCOCCNC(=O)CO[R2]","304.387","304.199821996","-1.14","21","1","6","3","11","91.26","C14H28N2O5","InChI=1S/C14H28N2O5/c17-12-14(19)15-4-9-21-11-10-20-8-1-5-16-6-2-13(18)3-7-16/h13,17-18H,1-12H2,(H,15,19)","ZRGVSOMTZSXVBP-UHFFFAOYSA-N" +"2171","O=C(CO)NCCOCCOCCOCCOCCO","[R1]OCCOCCOCCOCCOCCNC(=O)CO[R2]","295.332","295.16310214","-2.39","20","0","7","3","15","106.48","C12H25NO7","InChI=1S/C12H25NO7/c14-2-4-18-6-8-20-10-9-19-7-5-17-3-1-13-12(16)11-15/h14-15H,1-11H2,(H,13,16)","FWXVMVQFHVVHLN-UHFFFAOYSA-N" +"2172","OCCOCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCOCCO[R2]","203.282","203.152143532","-0.34","14","1","4","2","6","52.93","C10H21NO3","InChI=1S/C10H21NO3/c12-7-9-14-8-1-4-11-5-2-10(13)3-6-11/h10,12-13H,1-9H2","FTUUADFMNFRMJR-UHFFFAOYSA-N" +"2173","CCOCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCOCC[R2]","187.283","187.157228912","0.71","13","1","3","1","5","32.7","C10H21NO2","InChI=1S/C10H21NO2/c1-2-13-9-3-6-11-7-4-10(12)5-8-11/h10,12H,2-9H2,1H3","HUTVIQASCYVTSO-UHFFFAOYSA-N" +"2174","OCCOCCOCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCOCCOCCO[R2]","247.335","247.17835828","-0.49","17","1","5","2","9","62.16","C12H25NO4","InChI=1S/C12H25NO4/c14-7-9-17-11-10-16-8-1-4-13-5-2-12(15)3-6-13/h12,14-15H,1-11H2","PGZNWOLYKSCPOX-UHFFFAOYSA-N" +"2175","CCOCCOCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCOCCOCC[R2]","231.336","231.18344366","0.56","16","1","4","1","8","41.93","C12H25NO3","InChI=1S/C12H25NO3/c1-2-15-10-11-16-9-3-6-13-7-4-12(14)5-8-13/h12,14H,2-11H2,1H3","DYZIGRUGHWYZIW-UHFFFAOYSA-N" +"2176","CCCCCN","[R1]CCCCCN[R2]","87.166","87.104799416","1.08","6","0","1","1","3","26.02","C5H13N","InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3","DPBLXKKOBLCELK-UHFFFAOYSA-N" +"2177","CCCCCNC(=O)C1CCNCC1","[R1]CCCCCNC(=O)C1CCN(CC1)[R2]","198.31","198.173213324","1.36","14","1","2","2","5","41.13","C11H22N2O","InChI=1S/C11H22N2O/c1-2-3-4-7-13-11(14)10-5-8-12-9-6-10/h10,12H,2-9H2,1H3,(H,13,14)","AQYBWLBGMNEMJU-UHFFFAOYSA-N" +"2178","CCCCCNC(=O)C1CNC1","[R1]CCCCCNC(=O)C1CN(C1)[R2]","170.256","170.141913196","0.65","12","1","2","2","5","41.13","C9H18N2O","InChI=1S/C9H18N2O/c1-2-3-4-5-11-9(12)8-6-10-7-8/h8,10H,2-7H2,1H3,(H,11,12)","DOPVTSOPXDLXPM-UHFFFAOYSA-N" +"2179","CCCCCNC(=O)CN","[R1]CCCCCNC(=O)CN[R2]","144.218","144.126263132","0.42","10","0","2","2","5","55.12","C7H16N2O","InChI=1S/C7H16N2O/c1-2-3-4-5-9-7(10)6-8/h2-6,8H2,1H3,(H,9,10)","IMQUQJCTWDGRHT-UHFFFAOYSA-N" +"2180","CCCNC(=O)C1CCNCC1","[R1]CCCNC(=O)C1CCN(CC1)[R2]","170.256","170.141913196","0.46","12","1","2","2","3","41.13","C9H18N2O","InChI=1S/C9H18N2O/c1-2-5-11-9(12)8-3-6-10-7-4-8/h8,10H,2-7H2,1H3,(H,11,12)","CFJIWUIQOQCGKP-UHFFFAOYSA-N" +"2181","CCOCCNC(=O)C1CCNCC1","[R1]CCOCCNC(=O)C1CCN(CC1)[R2]","200.282","200.15247788","-0.21","14","1","3","2","5","50.36","C10H20N2O2","InChI=1S/C10H20N2O2/c1-2-14-8-7-12-10(13)9-3-5-11-6-4-9/h9,11H,2-8H2,1H3,(H,12,13)","ZCAAIHZEOLGGBC-UHFFFAOYSA-N" +"2182","CCCCCCCCNC(=O)C1CCNCC1","[R1]CCCCCCCCNC(=O)C1CCN(CC1)[R2]","240.391","240.220163516","2.98","17","1","2","2","8","41.13","C14H28N2O","InChI=1S/C14H28N2O/c1-2-3-4-5-6-7-10-16-14(17)13-8-11-15-12-9-13/h13,15H,2-12H2,1H3,(H,16,17)","NSSJCUMWKPYHCH-UHFFFAOYSA-N" +"2183","CCCCCCCCNC(=O)C1CNC1","[R1]CCCCCCCCNC(=O)C1CN(C1)[R2]","212.337","212.188863388","2.27","15","1","2","2","8","41.13","C12H24N2O","InChI=1S/C12H24N2O/c1-2-3-4-5-6-7-8-14-12(15)11-9-13-10-11/h11,13H,2-10H2,1H3,(H,14,15)","SYWBVFDAOWVWPS-UHFFFAOYSA-N" +"2184","C[C@H]1CCNC1","[R1]C[C@H]1CCN(C1)[R2]","85.15","85.089149352","0.72","6","1","1","1","0","12.03","C5H11N","InChI=1S/C5H11N/c1-5-2-3-6-4-5/h5-6H,2-4H2,1H3/t5-/m0/s1","KYINPWAJIVTFBW-YFKPBYRVSA-N" +"2185","C1=CC=C(O[C@H]2C[C@H](OC3CCN(CC4CCNCC4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)OC3CCN(CC3)CC4CCN(CC4)[R2]","345.487","345.241627232","2.54","25","4","5","1","6","46.62","C20H31N3O2","InChI=1S/C20H31N3O2/c1-2-8-22-20(3-1)25-19-13-18(14-19)24-17-6-11-23(12-7-17)15-16-4-9-21-10-5-16/h1-3,8,16-19,21H,4-7,9-15H2/t18-,19-","NBJNQHHLDKXXBH-WGSAOQKQSA-N" +"2186","NC(=O)CCCCCNC(=O)C1=CN=CN=C1","[R1]C1=NC=C(C=N1)C(=O)NCCCCCC(=O)N[R2]","236.275","236.127325752","-0.6","17","1","4","2","7","97.97","C11H16N4O2","InChI=1S/C11H16N4O2/c12-10(16)4-2-1-3-5-15-11(17)9-6-13-8-14-7-9/h6-8H,1-5H2,(H2,12,16)(H,15,17)","AMJVBWMYZWSACT-UHFFFAOYSA-N" +"2187","NC(=O)CCCCCCNC(=O)C1=CN=CN=C1","[R1]C1=NC=C(C=N1)C(=O)NCCCCCCC(=O)N[R2]","250.302","250.142975816","-0.06","18","1","4","2","8","97.97","C12H18N4O2","InChI=1S/C12H18N4O2/c13-11(17)5-3-1-2-4-6-16-12(18)10-7-14-9-15-8-10/h7-9H,1-6H2,(H2,13,17)(H,16,18)","CXSKKOPGJUKSQR-UHFFFAOYSA-N" +"2188","NC(=O)CCCCCCCCCCNC(=O)C1=CN=CN=C1","[R1]C1=NC=C(C=N1)C(=O)NCCCCCCCCCCC(=O)N[R2]","306.41","306.205576072","2.11","22","1","4","2","12","97.97","C16H26N4O2","InChI=1S/C16H26N4O2/c17-15(21)9-7-5-3-1-2-4-6-8-10-20-16(22)14-11-18-13-19-12-14/h11-13H,1-10H2,(H2,17,21)(H,20,22)","DZZFUQNSIHGPLA-UHFFFAOYSA-N" +"2189","NC(=O)CCCCCCCCCCCNC(=O)C1=CN=CN=C1","[R1]C1=NC=C(C=N1)C(=O)NCCCCCCCCCCCC(=O)N[R2]","320.437","320.221226136","2.65","23","1","4","2","13","97.97","C17H28N4O2","InChI=1S/C17H28N4O2/c18-16(22)10-8-6-4-2-1-3-5-7-9-11-21-17(23)15-12-19-14-20-13-15/h12-14H,1-11H2,(H2,18,22)(H,21,23)","UEURTBRBPCHAQT-UHFFFAOYSA-N" +"2190","COCCNC=O","[R1]C(=O)NCCOC[R2]","103.121","103.063328528","0","7","0","2","1","4","38.33","C4H9NO2","InChI=1S/C4H9NO2/c1-7-3-2-5-4-6/h4H,2-3H2,1H3,(H,5,6)","SSQTXMAIJVOVIP-UHFFFAOYSA-N" +"2191","CCN(C)CCNC=O","[R1]C(=O)NCCN(C[R2])CC","130.191","130.110613068","0.55","9","0","2","1","5","32.34","C6H14N2O","InChI=1S/C6H14N2O/c1-3-8(2)5-4-7-6-9/h6H,3-5H2,1-2H3,(H,7,9)","FBHVWRLQEBNMEV-UHFFFAOYSA-N" +"2192","CN1CCN(C=O)CC1","[R1]C(=O)N1CCN(CC1)C[R2]","128.175","128.094963004","0.09","9","1","2","0","1","23.55","C6H12N2O","InChI=1S/C6H12N2O/c1-7-2-4-8(6-9)5-3-7/h6H,2-5H2,1H3","JQTMGOLZSBTZMS-UHFFFAOYSA-N" +"2193","NC(=O)CCC=O","[R1]NC(=O)CCC(=O)[R2]","101.105","101.047678464","-1.49","7","0","2","1","3","60.16","C4H7NO2","InChI=1S/C4H7NO2/c5-4(7)2-1-3-6/h3H,1-2H2,(H2,5,7)","WUOVJZPIPLAQBE-UHFFFAOYSA-N" +"2194","NC(=O)CNCC=O","[R1]NC(=O)CNCC(=O)[R2]","116.12","116.058577496","-1.73","8","0","3","2","4","72.19","C4H8N2O2","InChI=1S/C4H8N2O2/c5-4(8)3-6-1-2-7/h2,6H,1,3H2,(H2,5,8)","KYAQRTXUWUIZPJ-UHFFFAOYSA-N" +"2195","NC(=O)CCCCC=O","[R1]NC(=O)CCCCC(=O)[R2]","129.159","129.078978592","-0.78","9","0","2","1","5","60.16","C6H11NO2","InChI=1S/C6H11NO2/c7-6(9)4-2-1-3-5-8/h5H,1-4H2,(H2,7,9)","UMQZADTVAIXLJE-UHFFFAOYSA-N" +"2196","NCC(=O)NCC(=O)NCC(=O)NCC=O","[R1]NCC(=O)NCC(=O)NCC(=O)NCC(=O)[R2]","230.224","230.101504928","-3.15","16","0","5","4","7","130.39","C8H14N4O4","InChI=1S/C8H14N4O4/c9-3-6(14)11-5-8(16)12-4-7(15)10-1-2-13/h2H,1,3-5,9H2,(H,10,15)(H,11,14)(H,12,16)","CWIRVIUUKDSZGS-UHFFFAOYSA-N" +"2197","NCC(=O)NCC(=O)NCC=O","[R1]NCC(=O)NCC(=O)NCC(=O)[R2]","173.172","173.080041212","-2.49","12","0","4","3","5","101.29","C6H11N3O3","InChI=1S/C6H11N3O3/c7-3-5(11)9-4-6(12)8-1-2-10/h2H,1,3-4,7H2,(H,8,12)(H,9,11)","RRUCHHPCCXAUEE-UHFFFAOYSA-N" +"2198","NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC=O","[R1]NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[R2]","287.276","287.122968644","-3.8","20","0","6","5","9","159.49","C10H17N5O5","InChI=1S/C10H17N5O5/c11-3-7(17)13-5-9(19)15-6-10(20)14-4-8(18)12-1-2-16/h2H,1,3-6,11H2,(H,12,18)(H,13,17)(H,14,20)(H,15,19)","DIQCJSUEGUWCFE-UHFFFAOYSA-N" +"2199","NCCOCCOCC=O","[R1]NCCOCCOCC(=O)[R2]","147.174","147.089543276","-1.48","10","0","4","1","7","61.55","C6H13NO3","InChI=1S/C6H13NO3/c7-1-3-9-5-6-10-4-2-8/h2H,1,3-7H2","QZKNUSUQYMYGNK-UHFFFAOYSA-N" +"2200","NCCOCCOCCOCC=O","[R1]NCCOCCOCCOCC(=O)[R2]","191.227","191.115758024","-1.63","13","0","5","1","10","70.78","C8H17NO4","InChI=1S/C8H17NO4/c9-1-3-11-5-7-13-8-6-12-4-2-10/h2H,1,3-9H2","CFXYEARFECEFDH-UHFFFAOYSA-N" +"2201","NCCOCCOCCOCCOCC=O","[R1]NCCOCCOCCOCCOCC(=O)[R2]","235.28","235.141972772","-1.77","16","0","6","1","13","80.01","C10H21NO5","InChI=1S/C10H21NO5/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h2H,1,3-11H2","OISXLZLHNVGYLK-UHFFFAOYSA-N" +"2202","NCCC(=O)NCCC=O","[R1]NCCC(=O)NCCC(=O)[R2]","144.174","144.089877624","-2.03","10","0","3","2","5","72.19","C6H12N2O2","InChI=1S/C6H12N2O2/c7-3-2-6(10)8-4-1-5-9/h5H,1-4,7H2,(H,8,10)","ZNVKVWCFNNMMJG-UHFFFAOYSA-N" +"2203","NCCC(=O)NCC=O","[R1]NCCC(=O)NCC(=O)[R2]","130.147","130.07422756","-1.94","9","0","3","2","4","72.19","C5H10N2O2","InChI=1S/C5H10N2O2/c6-2-1-5(9)7-3-4-8/h4H,1-3,6H2,(H,7,9)","NOVRTSXXUPFHKT-UHFFFAOYSA-N" +"2204","NCC(=O)NCC=O","[R1]NCC(=O)NCC(=O)[R2]","116.12","116.058577496","-1.84","8","0","3","2","3","72.19","C4H8N2O2","InChI=1S/C4H8N2O2/c5-3-4(8)6-1-2-7/h2H,1,3,5H2,(H,6,8)","GMZSLYDFIHSVMT-UHFFFAOYSA-N" +"2205","CNCC(=O)NCCCO","[R1]N(C)CC(=O)NCCCO[R2]","146.19","146.105527688","-1.18","10","0","3","3","5","61.36","C6H14N2O2","InChI=1S/C6H14N2O2/c1-7-5-6(10)8-3-2-4-9/h7,9H,2-5H2,1H3,(H,8,10)","WRPVJVUXDKRSGX-UHFFFAOYSA-N" +"2206","CNCC(=O)NCCCCO","[R1]N(C)CC(=O)NCCCCO[R2]","160.217","160.121177752","-0.83","11","0","3","3","6","61.36","C7H16N2O2","InChI=1S/C7H16N2O2/c1-8-6-7(11)9-4-2-3-5-10/h8,10H,2-6H2,1H3,(H,9,11)","MSLAPXZDVUYHDQ-UHFFFAOYSA-N" +"2207","CNCC(=O)NCCCCCO","[R1]N(C)CC(=O)NCCCCCO[R2]","174.244","174.136827816","-0.47","12","0","3","3","7","61.36","C8H18N2O2","InChI=1S/C8H18N2O2/c1-9-7-8(12)10-5-3-2-4-6-11/h9,11H,2-7H2,1H3,(H,10,12)","NTUCJENCDOXTRF-UHFFFAOYSA-N" +"2208","CNCC(=O)NCCOCCO","[R1]N(C)CC(=O)NCCOCCO[R2]","176.216","176.116092372","-1.69","12","0","4","3","7","70.59","C7H16N2O3","InChI=1S/C7H16N2O3/c1-8-6-7(11)9-2-4-12-5-3-10/h8,10H,2-6H2,1H3,(H,9,11)","SYYDZHNUNXXIJE-UHFFFAOYSA-N" +"2209","CNCC(=O)NCCOCCOCCO","[R1]N(C)CC(=O)NCCOCCOCCO[R2]","220.269","220.14230712","-1.84","15","0","5","3","10","79.82","C9H20N2O4","InChI=1S/C9H20N2O4/c1-10-8-9(13)11-2-4-14-6-7-15-5-3-12/h10,12H,2-8H2,1H3,(H,11,13)","QLTMDQSEJZZUBW-UHFFFAOYSA-N" +"2210","NCC(=O)NCCCO","[R1]NCC(=O)NCCCO[R2]","132.163","132.089877624","-1.7","9","0","3","3","4","75.35","C5H12N2O2","InChI=1S/C5H12N2O2/c6-4-5(9)7-2-1-3-8/h8H,1-4,6H2,(H,7,9)","PIMLXADKMANMOY-UHFFFAOYSA-N" +"2211","NCC(=O)NCCCCO","[R1]NCC(=O)NCCCCO[R2]","146.19","146.105527688","-1.34","10","0","3","3","5","75.35","C6H14N2O2","InChI=1S/C6H14N2O2/c7-5-6(10)8-3-1-2-4-9/h9H,1-5,7H2,(H,8,10)","DFMZIUNIBJFWBP-UHFFFAOYSA-N" +"2212","NCC(=O)NCCCCCO","[R1]NCC(=O)NCCCCCO[R2]","160.217","160.121177752","-0.98","11","0","3","3","6","75.35","C7H16N2O2","InChI=1S/C7H16N2O2/c8-6-7(11)9-4-2-1-3-5-10/h10H,1-6,8H2,(H,9,11)","CURKCVIQEBIACY-UHFFFAOYSA-N" +"2213","NCC(=O)NCCOCCO","[R1]NCC(=O)NCCOCCO[R2]","162.189","162.100442308","-2.2","11","0","4","3","6","84.58","C6H14N2O3","InChI=1S/C6H14N2O3/c7-5-6(10)8-1-3-11-4-2-9/h9H,1-5,7H2,(H,8,10)","KEWUKJDLXYDFMR-UHFFFAOYSA-N" +"2214","NCC(=O)NCCOCCOCCO","[R1]NCC(=O)NCCOCCOCCO[R2]","206.242","206.126657056","-2.35","14","0","5","3","9","93.81","C8H18N2O4","InChI=1S/C8H18N2O4/c9-7-8(12)10-1-3-13-5-6-14-4-2-11/h11H,1-7,9H2,(H,10,12)","WJIZYMCMQZBUSO-UHFFFAOYSA-N" +"2215","O=C(CN1CCNCC1)NCCCO","[R1]N1CCN(CC1)CC(=O)NCCCO[R2]","201.27","201.147726848","-1.37","14","1","4","3","5","64.6","C9H19N3O2","InChI=1S/C9H19N3O2/c13-7-1-2-11-9(14)8-12-5-3-10-4-6-12/h10,13H,1-8H2,(H,11,14)","QOKXUFARWLTLHE-UHFFFAOYSA-N" +"2216","O=C(CN1CCNCC1)NCCCCO","[R1]N1CCN(CC1)CC(=O)NCCCCO[R2]","215.297","215.163376912","-1.02","15","1","4","3","6","64.6","C10H21N3O2","InChI=1S/C10H21N3O2/c14-8-2-1-3-12-10(15)9-13-6-4-11-5-7-13/h11,14H,1-9H2,(H,12,15)","CKQXJPOPFPHMEV-UHFFFAOYSA-N" +"2217","O=C(CN1CCNCC1)NCCCCCO","[R1]N1CCN(CC1)CC(=O)NCCCCCO[R2]","229.324","229.179026976","-0.66","16","1","4","3","7","64.6","C11H23N3O2","InChI=1S/C11H23N3O2/c15-9-3-1-2-4-13-11(16)10-14-7-5-12-6-8-14/h12,15H,1-10H2,(H,13,16)","CUEAANJCBWIKAF-UHFFFAOYSA-N" +"2218","O=C(CN1CCNCC1)NCCOCCO","[R1]N1CCN(CC1)CC(=O)NCCOCCO[R2]","231.296","231.158291532","-1.88","16","1","5","3","7","73.83","C10H21N3O3","InChI=1S/C10H21N3O3/c14-6-8-16-7-3-12-10(15)9-13-4-1-11-2-5-13/h11,14H,1-9H2,(H,12,15)","TTWNFKANHZNJHD-UHFFFAOYSA-N" +"2219","O=C(CN1CCNCC1)NCCOCCOCCO","[R1]N1CCN(CC1)CC(=O)NCCOCCOCCO[R2]","275.349","275.18450628","-2.03","19","1","6","3","10","83.06","C12H25N3O4","InChI=1S/C12H25N3O4/c16-6-8-19-10-9-18-7-3-14-12(17)11-15-4-1-13-2-5-15/h13,16H,1-11H2,(H,14,17)","TZBGIHGGDFKRCZ-UHFFFAOYSA-N" +"2220","O=C(CO)NCCCCO","[R1]OCC(=O)NCCCCO[R2]","147.174","147.089543276","-1.08","10","0","3","3","5","69.56","C6H13NO3","InChI=1S/C6H13NO3/c8-4-2-1-3-7-6(10)5-9/h8-9H,1-5H2,(H,7,10)","CWSYIPMVNYAKIY-UHFFFAOYSA-N" +"2221","CNCC(=O)NC","[R1]N(C)CC(=O)NC[R2]","102.137","102.07931294","-0.86","7","0","2","2","2","41.13","C4H10N2O","InChI=1S/C4H10N2O/c1-5-3-4(7)6-2/h5H,3H2,1-2H3,(H,6,7)","NODGJSNKUCVLNN-UHFFFAOYSA-N" +"2222","CNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NC[R2]","157.217","157.1215121","-1.05","11","1","3","2","2","44.37","C7H15N3O","InChI=1S/C7H15N3O/c1-8-7(11)6-10-4-2-9-3-5-10/h9H,2-6H2,1H3,(H,8,11)","SOTHHBNFPDRYCM-UHFFFAOYSA-N" +"2223","CCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCC[R2]","185.271","185.152812228","-0.15","13","1","3","2","4","44.37","C9H19N3O","InChI=1S/C9H19N3O/c1-2-3-11-9(13)8-12-6-4-10-5-7-12/h10H,2-8H2,1H3,(H,11,13)","RFHNUQVGWJTISN-UHFFFAOYSA-N" +"2224","CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CC[R2]","142.202","142.110613068","-0.46","10","1","2","1","1","32.34","C7H14N2O","InChI=1S/C7H14N2O/c1-2-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3","YEQAMPOYHLICPF-UHFFFAOYSA-N" +"2225","CCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCC[R2]","170.256","170.141913196","0.44","12","1","2","1","3","32.34","C9H18N2O","InChI=1S/C9H18N2O/c1-2-3-4-9(12)11-7-5-10-6-8-11/h10H,2-8H2,1H3","ANEMDFCFHXKSHF-UHFFFAOYSA-N" +"2226","CCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCC[R2]","198.31","198.173213324","1.52","14","1","2","1","5","32.34","C11H22N2O","InChI=1S/C11H22N2O/c1-2-3-4-5-6-11(14)13-9-7-12-8-10-13/h12H,2-10H2,1H3","IDHKBYAENYRHIA-UHFFFAOYSA-N" +"2227","CCOCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCOCC[R2]","186.255","186.136827816","-0.78","13","1","3","1","4","41.57","C9H18N2O2","InChI=1S/C9H18N2O2/c1-2-13-8-3-9(12)11-6-4-10-5-7-11/h10H,2-8H2,1H3","PCPMHFULKDKEQH-UHFFFAOYSA-N" +"2228","CCOCCOCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCOCCOCC[R2]","230.308","230.163042564","-0.93","16","1","4","1","7","50.8","C11H22N2O3","InChI=1S/C11H22N2O3/c1-2-15-9-10-16-8-3-11(14)13-6-4-12-5-7-13/h12H,2-10H2,1H3","KKHKKRMNIRZXCD-UHFFFAOYSA-N" +"2229","NCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CN[R2]","143.19","143.105862036","-1.84","10","1","3","2","1","58.36","C6H13N3O","InChI=1S/C6H13N3O/c7-5-6(10)9-3-1-8-2-4-9/h8H,1-5,7H2","HICOHQNXBHNIFZ-UHFFFAOYSA-N" +"2230","NCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCN[R2]","171.244","171.137162164","-1.58","12","1","3","2","3","58.36","C8H17N3O","InChI=1S/C8H17N3O/c9-3-1-2-8(12)11-6-4-10-5-7-11/h10H,1-7,9H2","CMHPJFDBAUWDTD-UHFFFAOYSA-N" +"2231","NCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCN[R2]","199.298","199.168462292","-0.87","14","1","3","2","5","58.36","C10H21N3O","InChI=1S/C10H21N3O/c11-5-3-1-2-4-10(14)13-8-6-12-7-9-13/h12H,1-9,11H2","ZYOZZJPQHTYXFY-UHFFFAOYSA-N" +"2232","NCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCN[R2]","213.325","213.184112356","-0.33","15","1","3","2","6","58.36","C11H23N3O","InChI=1S/C11H23N3O/c12-6-4-2-1-3-5-11(15)14-9-7-13-8-10-14/h13H,1-10,12H2","DXIPFFGIULVKPL-UHFFFAOYSA-N" +"2233","C#CCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCC#C[R2]","180.295","180.16264864","1.44","13","1","2","1","5","15.27","C11H20N2","InChI=1S/C11H20N2/c1-2-3-4-5-6-9-13-10-7-12-8-11-13/h1,12H,3-11H2","WVFUNJYPGYBUNX-UHFFFAOYSA-N" +"2234","C#CCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCC#C[R2]","194.322","194.178298704","1.98","14","1","2","1","6","15.27","C12H22N2","InChI=1S/C12H22N2/c1-2-3-4-5-6-7-10-14-11-8-13-9-12-14/h1,13H,3-12H2","LFOCKJKOMMECII-UHFFFAOYSA-N" +"2235","CCCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCCC[R2]","226.364","226.204513452","2.6","16","1","2","1","7","32.34","C13H26N2O","InChI=1S/C13H26N2O/c1-2-3-4-5-6-7-8-13(16)15-11-9-14-10-12-15/h14H,2-12H2,1H3","YTBUHNJZYYUMOW-UHFFFAOYSA-N" +"2236","CCCCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCCCC[R2]","240.391","240.220163516","3.14","17","1","2","1","8","32.34","C14H28N2O","InChI=1S/C14H28N2O/c1-2-3-4-5-6-7-8-9-14(17)16-12-10-15-11-13-16/h15H,2-13H2,1H3","CJFPGCKUAUNMHO-UHFFFAOYSA-N" +"2237","COCCOCCOCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)COCCOCCOC[R2]","246.307","246.157957184","-1.34","17","1","5","1","8","60.03","C11H22N2O4","InChI=1S/C11H22N2O4/c1-15-6-7-16-8-9-17-10-11(14)13-4-2-12-3-5-13/h12H,2-10H2,1H3","REBLUEVNVDFYAV-UHFFFAOYSA-N" +"2238","CCOCCOCCOCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCOCCOCCOCC[R2]","274.361","274.189257312","-1.07","19","1","5","1","10","60.03","C13H26N2O4","InChI=1S/C13H26N2O4/c1-2-17-9-10-19-12-11-18-8-3-13(16)15-6-4-14-5-7-15/h14H,2-12H2,1H3","REZHHPFMDYQMPG-UHFFFAOYSA-N" +"2239","CCOCCOCCOCCOCCOCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCOCCOCCOCCOCCOCC[R2]","362.467","362.241686808","-1.37","25","1","7","1","16","78.49","C17H34N2O6","InChI=1S/C17H34N2O6/c1-2-21-9-10-23-13-14-25-16-15-24-12-11-22-8-3-17(20)19-6-4-18-5-7-19/h18H,2-16H2,1H3","UIQGRTQSKCIZME-UHFFFAOYSA-N" +"2240","CC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)C[R2]","128.175","128.094963004","-0.93","9","1","2","1","0","32.34","C6H12N2O","InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3","PKDPUENCROCRCH-UHFFFAOYSA-N" +"2241","CCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCC[R2]","184.283","184.15756326","0.98","13","1","2","1","4","32.34","C10H20N2O","InChI=1S/C10H20N2O/c1-2-3-4-5-10(13)12-8-6-11-7-9-12/h11H,2-9H2,1H3","ZVWWNYWKAQNQTM-UHFFFAOYSA-N" +"2242","CCOCCOCCOCCOCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCOCCOCCOCCOCC[R2]","318.414","318.21547206","-1.22","22","1","6","1","13","69.26","C15H30N2O5","InChI=1S/C15H30N2O5/c1-2-19-9-10-21-13-14-22-12-11-20-8-3-15(18)17-6-4-16-5-7-17/h16H,2-14H2,1H3","SWZPDXFBIOEGCC-UHFFFAOYSA-N" +"2243","O=C(CCCS)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCS[R2]","188.296","188.098334132","-0.35","12","1","3","2","3","32.34","C8H16N2OS","InChI=1S/C8H16N2OS/c11-8(2-1-7-12)10-5-3-9-4-6-10/h9,12H,1-7H2","IKCJGKULOSBOMY-UHFFFAOYSA-N" +"2244","C#CCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCC#C[R2]","180.251","180.126263132","-0.07","13","1","2","1","3","32.34","C10H16N2O","InChI=1S/C10H16N2O/c1-2-3-4-5-10(13)12-8-6-11-7-9-12/h1,11H,3-9H2","MLLSHJOUKPQMHK-UHFFFAOYSA-N" +"2245","O=C(COCCS)N1CCNCC1","[R1]N1CCN(CC1)C(=O)COCCS[R2]","204.295","204.093248752","-0.76","13","1","4","2","4","41.57","C8H16N2O2S","InChI=1S/C8H16N2O2S/c11-8(7-12-5-6-13)10-3-1-9-2-4-10/h9,13H,1-7H2","MBMJXHJOVAJGJW-UHFFFAOYSA-N" +"2246","SCCCN1CCNCC1","[R1]N1CCN(CC1)CCCS[R2]","160.286","160.103419512","0.25","10","1","3","2","3","15.27","C7H16N2S","InChI=1S/C7H16N2S/c10-7-1-4-9-5-2-8-3-6-9/h8,10H,1-7H2","FANKEIXSEFGFCZ-UHFFFAOYSA-N" +"2247","SCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCS[R2]","174.313","174.119069576","0.61","11","1","3","2","4","15.27","C8H18N2S","InChI=1S/C8H18N2S/c11-8-2-1-5-10-6-3-9-4-7-10/h9,11H,1-8H2","HLJOGTBZGWZZCC-UHFFFAOYSA-N" +"2248","SCCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCCS[R2]","202.367","202.150369704","1.32","13","1","3","2","6","15.27","C10H22N2S","InChI=1S/C10H22N2S/c13-10-4-2-1-3-7-12-8-5-11-6-9-12/h11,13H,1-10H2","CRBCVAKPYXSRJP-UHFFFAOYSA-N" +"2249","OCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCO[R2]","158.245","158.141913196","-0.36","11","1","3","2","4","35.5","C8H18N2O","InChI=1S/C8H18N2O/c11-8-2-1-5-10-6-3-9-4-7-10/h9,11H,1-8H2","RTZVLCNTVAXFMJ-UHFFFAOYSA-N" +"2250","C#CCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC#C[R2]","166.268","166.146998576","0.9","12","1","2","1","4","15.27","C10H18N2","InChI=1S/C10H18N2/c1-2-3-4-5-8-12-9-6-11-7-10-12/h1,11H,3-10H2","ZIBMVPCKRPPMDC-UHFFFAOYSA-N" +"2251","NCCCCS","[R1]NCCCCS[R2]","105.206","105.061220352","0.29","6","0","2","2","3","26.02","C4H11NS","InChI=1S/C4H11NS/c5-3-1-2-4-6/h6H,1-5H2","RIRRYXTXJAZPMP-UHFFFAOYSA-N" +"2252","NCCCCCS","[R1]NCCCCCS[R2]","119.233","119.076870416","0.65","7","0","2","2","4","26.02","C5H13NS","InChI=1S/C5H13NS/c6-4-2-1-3-5-7/h7H,1-6H2","DXEUCMHRAHWVEF-UHFFFAOYSA-N" +"2253","NCCCCCCS","[R1]NCCCCCCS[R2]","133.26","133.09252048","1","8","0","2","2","5","26.02","C6H15NS","InChI=1S/C6H15NS/c7-5-3-1-2-4-6-8/h8H,1-7H2","WYYXDSQOPIGZPU-UHFFFAOYSA-N" +"2254","SCCCCNC1CCNCC1","[R1]N1CCC(CC1)NCCCCS[R2]","188.34","188.13471964","0.92","12","1","3","3","5","24.06","C9H20N2S","InChI=1S/C9H20N2S/c12-8-2-1-5-11-9-3-6-10-7-4-9/h9-12H,1-8H2","UTDXRBZUHPBOIM-UHFFFAOYSA-N" +"2255","SCCCCCNC1CCNCC1","[R1]N1CCC(CC1)NCCCCCS[R2]","202.367","202.150369704","1.28","13","1","3","3","6","24.06","C10H22N2S","InChI=1S/C10H22N2S/c13-9-3-1-2-6-12-10-4-7-11-8-5-10/h10-13H,1-9H2","WKPXEABAGIPCFK-UHFFFAOYSA-N" +"2256","SCCCCCCNC1CCNCC1","[R1]N1CCC(CC1)NCCCCCCS[R2]","216.394","216.166019768","1.64","14","1","3","3","7","24.06","C11H24N2S","InChI=1S/C11H24N2S/c14-10-4-2-1-3-7-13-11-5-8-12-9-6-11/h11-14H,1-10H2","PAMQZNMQVLTMSJ-UHFFFAOYSA-N" +"2257","SCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCS[R2]","257.447","257.192568864","1.2","17","2","4","2","5","18.51","C13H27N3S","InChI=1S/C13H27N3S/c17-12-2-1-7-15-8-10-16(11-9-15)13-3-5-14-6-4-13/h13-14,17H,1-12H2","VJODMOFBBXSKDY-UHFFFAOYSA-N" +"2258","SCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCS[R2]","243.42","243.1769188","0.85","16","2","4","2","4","18.51","C12H25N3S","InChI=1S/C12H25N3S/c16-11-1-6-14-7-9-15(10-8-14)12-2-4-13-5-3-12/h12-13,16H,1-11H2","DPUJGKJFSPIEDE-UHFFFAOYSA-N" +"2259","SCCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCCS[R2]","271.474","271.208218928","1.56","18","2","4","2","6","18.51","C14H29N3S","InChI=1S/C14H29N3S/c18-13-3-1-2-8-16-9-11-17(12-10-16)14-4-6-15-7-5-14/h14-15,18H,1-13H2","WWKFNOIGGWVAFF-UHFFFAOYSA-N" +"2260","SCCCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCCCS[R2]","285.501","285.223868992","1.92","19","2","4","2","7","18.51","C15H31N3S","InChI=1S/C15H31N3S/c19-14-4-2-1-3-9-17-10-12-18(13-11-17)15-5-7-16-8-6-15/h15-16,19H,1-14H2","WSDIMOSLHHQQAE-UHFFFAOYSA-N" +"2261","SCCCCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCCCCS[R2]","299.528","299.239519056","2.46","20","2","4","2","8","18.51","C16H33N3S","InChI=1S/C16H33N3S/c20-15-5-3-1-2-4-10-18-11-13-19(14-12-18)16-6-8-17-9-7-16/h16-17,20H,1-15H2","OVSKADVYZSWUAI-UHFFFAOYSA-N" +"2262","OCCCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCCCO[R2]","269.433","269.246712612","0.94","19","2","4","2","7","38.74","C15H31N3O","InChI=1S/C15H31N3O/c19-14-4-2-1-3-9-17-10-12-18(13-11-17)15-5-7-16-8-6-15/h15-16,19H,1-14H2","WCHXJSKFTMEVGN-UHFFFAOYSA-N" +"2263","C#CCCCCCCN1CCN(C2CCNCC2)CC1","[R1]N1CCC(CC1)N2CCN(CC2)CCCCCCC#C[R2]","277.456","277.251797992","2.57","20","2","3","1","7","18.51","C17H31N3","InChI=1S/C17H31N3/c1-2-3-4-5-6-7-12-19-13-15-20(16-14-19)17-8-10-18-11-9-17/h1,17-18H,3-16H2","PIOOEFPAUOTTSI-UHFFFAOYSA-N" +"2264","CN1C=C(COCCOCCO)N=N1","[R1]CN1C=C(N=N1)COCCOCCO[R2]","201.226","201.11134134","-1.46","14","1","6","1","7","69.4","C8H15N3O3","InChI=1S/C8H15N3O3/c1-11-6-8(9-10-11)7-14-5-4-13-3-2-12/h6,12H,2-5,7H2,1H3","DPACZYMOQJIKGZ-UHFFFAOYSA-N" +"2265","CN1C=C(COCCOCCOCCO)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCO[R2]","245.279","245.137556088","-1.6","17","1","7","1","10","78.63","C10H19N3O4","InChI=1S/C10H19N3O4/c1-13-8-10(11-12-13)9-17-7-6-16-5-4-15-3-2-14/h8,14H,2-7,9H2,1H3","RAUHZFZAFYCWSI-UHFFFAOYSA-N" +"2266","CN1C=C(COCCOCCOCCOCCO)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCOCCO[R2]","289.332","289.163770836","-1.75","20","1","8","1","13","87.86","C12H23N3O5","InChI=1S/C12H23N3O5/c1-15-10-12(13-14-15)11-20-9-8-19-7-6-18-5-4-17-3-2-16/h10,16H,2-9,11H2,1H3","BIQBLGQSJLSASK-UHFFFAOYSA-N" +"2267","CN1C=C(COCCOCCOCCOCCOCCO)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCOCCOCCO[R2]","333.385","333.189985584","-1.9","23","1","9","1","16","97.09","C14H27N3O6","InChI=1S/C14H27N3O6/c1-17-12-14(15-16-17)13-23-11-10-22-9-8-21-7-6-20-5-4-19-3-2-18/h12,18H,2-11,13H2,1H3","ZJYIWTIFKQPMPN-UHFFFAOYSA-N" +"2268","CN1C=C(COCCC=O)N=N1","[R1]CN1C=C(N=N1)COCCC(=O)[R2]","169.184","169.085126592","-1.19","12","1","5","0","5","57.01","C7H11N3O2","InChI=1S/C7H11N3O2/c1-10-5-7(8-9-10)6-12-4-2-3-11/h3,5H,2,4,6H2,1H3","AKOCEYURSDSAMD-UHFFFAOYSA-N" +"2269","CN1C=C(COCCOCCC=O)N=N1","[R1]CN1C=C(N=N1)COCCOCCC(=O)[R2]","213.237","213.11134134","-1.34","15","1","6","0","8","66.24","C9H15N3O3","InChI=1S/C9H15N3O3/c1-12-7-9(10-11-12)8-15-6-5-14-4-2-3-13/h3,7H,2,4-6,8H2,1H3","FDMVKVAOPMHAOU-UHFFFAOYSA-N" +"2270","CN1C=C(COCCOCCOCCC=O)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCC(=O)[R2]","257.29","257.137556088","-1.49","18","1","7","0","11","75.47","C11H19N3O4","InChI=1S/C11H19N3O4/c1-14-9-11(12-13-14)10-18-8-7-17-6-5-16-4-2-3-15/h3,9H,2,4-8,10H2,1H3","AKGNNYGTTVCDFN-UHFFFAOYSA-N" +"2271","CN1C=C(COCCOCCOCCOCCC=O)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCOCCC(=O)[R2]","301.343","301.163770836","-1.63","21","1","8","0","14","84.7","C13H23N3O5","InChI=1S/C13H23N3O5/c1-16-11-13(14-15-16)12-21-10-9-20-8-7-19-6-5-18-4-2-3-17/h3,11H,2,4-10,12H2,1H3","YRDBJFYCUXKPEU-UHFFFAOYSA-N" +"2272","CN1C=C(COCCOCCOCCOCCOCCC=O)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCOCCOCCC(=O)[R2]","345.396","345.189985584","-1.78","24","1","9","0","17","93.93","C15H27N3O6","InChI=1S/C15H27N3O6/c1-18-13-15(16-17-18)14-24-12-11-23-10-9-22-8-7-21-6-5-20-4-2-3-19/h3,13H,2,4-12,14H2,1H3","CMAHVCLIELEALT-UHFFFAOYSA-N" +"2273","CN1C=C(COCCOCCOCCOCCOCCOCCC=O)N=N1","[R1]CN1C=C(N=N1)COCCOCCOCCOCCOCCOCCC(=O)[R2]","389.449","389.216200332","-1.93","27","1","10","0","20","103.16","C17H31N3O7","InChI=1S/C17H31N3O7/c1-20-15-17(18-19-20)16-27-14-13-26-12-11-25-10-9-24-8-7-23-6-5-22-4-2-3-21/h3,15H,2,4-14,16H2,1H3","OBZHBBKFSHSJLK-UHFFFAOYSA-N" +"2274","O=CCOCCNC=O","[R1]C(=O)NCCOCC(=O)[R2]","131.131","131.058243148","-0.47","9","0","3","1","6","55.4","C5H9NO3","InChI=1S/C5H9NO3/c7-2-4-9-3-1-6-5-8/h2,5H,1,3-4H2,(H,6,8)","XDZVRFRWIMJIAB-UHFFFAOYSA-N" +"2275","O=CCOCCOCCNC=O","[R1]C(=O)NCCOCCOCC(=O)[R2]","175.184","175.084457896","-0.62","12","0","4","1","9","64.63","C7H13NO4","InChI=1S/C7H13NO4/c9-2-4-12-6-5-11-3-1-8-7-10/h2,7H,1,3-6H2,(H,8,10)","DJQZAPIPOHESJS-UHFFFAOYSA-N" +"2276","O=CCOCCOCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCOCCOCC(=O)[R2]","307.343","307.16310214","-1.06","21","0","7","1","18","92.32","C13H25NO7","InChI=1S/C13H25NO7/c15-2-4-18-6-8-20-10-12-21-11-9-19-7-5-17-3-1-14-13-16/h2,13H,1,3-12H2,(H,14,16)","KLVPJKYJUJBASB-UHFFFAOYSA-N" +"2277","O=CCCN1CCNCC1","[R1]N1CCN(CC1)CCC(=O)[R2]","142.202","142.110613068","-0.96","10","1","3","1","3","32.34","C7H14N2O","InChI=1S/C7H14N2O/c10-7-1-4-9-5-2-8-3-6-9/h7-8H,1-6H2","VDOXWYONXWJDGM-UHFFFAOYSA-N" +"2278","O=CCCCN1CCNCC1","[R1]N1CCN(CC1)CCCC(=O)[R2]","156.229","156.126263132","-0.6","11","1","3","1","4","32.34","C8H16N2O","InChI=1S/C8H16N2O/c11-8-2-1-5-10-6-3-9-4-7-10/h8-9H,1-7H2","XPYWRLLPCXSYAT-UHFFFAOYSA-N" +"2279","O=CCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCC(=O)[R2]","170.256","170.141913196","-0.24","12","1","3","1","5","32.34","C9H18N2O","InChI=1S/C9H18N2O/c12-9-3-1-2-6-11-7-4-10-5-8-11/h9-10H,1-8H2","OXOKHKANQLPKFC-UHFFFAOYSA-N" +"2280","O=CCCCCCN1CCNCC1","[R1]N1CCN(CC1)CCCCCC(=O)[R2]","184.283","184.15756326","0.11","13","1","3","1","6","32.34","C10H20N2O","InChI=1S/C10H20N2O/c13-10-4-2-1-3-7-12-8-5-11-6-9-12/h10-11H,1-9H2","YGDLUIHVGCTMMK-UHFFFAOYSA-N" +"2281","CCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CC[R2]","149.193","149.084063972","1.57","11","1","1","1","2","29.1","C9H11NO","InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)","ZTHRQJQJODGZHV-UHFFFAOYSA-N" +"2282","CCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCC[R2]","177.247","177.1153641","2.47","13","1","1","1","4","29.1","C11H15NO","InChI=1S/C11H15NO/c1-2-3-9-11(13)12-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,13)","PGMBORLSOHYBFJ-UHFFFAOYSA-N" +"2283","CCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC[R2]","191.274","191.131014164","3.01","14","1","1","1","5","29.1","C12H17NO","InChI=1S/C12H17NO/c1-2-3-5-10-12(14)13-11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H,13,14)","JBTCHCWUNMZNEO-UHFFFAOYSA-N" +"2284","CCCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCCC[R2]","205.301","205.146664228","3.55","15","1","1","1","6","29.1","C13H19NO","InChI=1S/C13H19NO/c1-2-3-4-8-11-13(15)14-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,14,15)","CHQWLWFOYFRJDY-UHFFFAOYSA-N" +"2285","CCCCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCCCC[R2]","219.328","219.162314292","4.09","16","1","1","1","7","29.1","C14H21NO","InChI=1S/C14H21NO/c1-2-3-4-5-9-12-14(16)15-13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H,15,16)","UQLCRQPLVWWHDC-UHFFFAOYSA-N" +"2286","CCCCCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCCCCC[R2]","233.355","233.177964356","4.63","17","1","1","1","8","29.1","C15H23NO","InChI=1S/C15H23NO/c1-2-3-4-5-6-10-13-15(17)16-14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3,(H,16,17)","HPLORSGKMLYRDE-UHFFFAOYSA-N" +"2287","CCCCCCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCCCCCC[R2]","247.382","247.19361442","5.18","18","1","1","1","9","29.1","C16H25NO","InChI=1S/C16H25NO/c1-2-3-4-5-6-7-11-14-16(18)17-15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H,17,18)","FGFCGFFGAXRCJG-UHFFFAOYSA-N" +"2288","CCCCCCCCCCC(=O)NC1=CC=CC=C1","[R1]C1=CC=C(C=C1)NC(=O)CCCCCCCCCC[R2]","261.409","261.209264484","5.72","19","1","1","1","10","29.1","C17H27NO","InChI=1S/C17H27NO/c1-2-3-4-5-6-7-8-12-15-17(19)18-16-13-10-9-11-14-16/h9-11,13-14H,2-8,12,15H2,1H3,(H,18,19)","HHGKGMJEIGJPQH-UHFFFAOYSA-N" +"2289","CCCN1CCN(C(=O)CCCCC(=O)NC2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC(=O)N2CCN(CC2)CCC[R2]","331.46","331.225977168","1.88","24","2","3","1","8","52.65","C19H29N3O2","InChI=1S/C19H29N3O2/c1-2-12-21-13-15-22(16-14-21)19(24)11-7-6-10-18(23)20-17-8-4-3-5-9-17/h3-5,8-9H,2,6-7,10-16H2,1H3,(H,20,23)","XANVHYFIUBARFL-UHFFFAOYSA-N" +"2290","CCCCN1CCN(C(=O)CCCCC(=O)NC2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC(=O)N2CCN(CC2)CCCC[R2]","345.487","345.241627232","2.24","25","2","3","1","9","52.65","C20H31N3O2","InChI=1S/C20H31N3O2/c1-2-3-13-22-14-16-23(17-15-22)20(25)12-8-7-11-19(24)21-18-9-5-4-6-10-18/h4-6,9-10H,2-3,7-8,11-17H2,1H3,(H,21,24)","XKXNBIZOYZIADM-UHFFFAOYSA-N" +"2291","CCCCCN1CCN(C(=O)CCCCC(=O)NC2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC(=O)N2CCN(CC2)CCCCC[R2]","359.514","359.257277296","2.78","26","2","3","1","10","52.65","C21H33N3O2","InChI=1S/C21H33N3O2/c1-2-3-9-14-23-15-17-24(18-16-23)21(26)13-8-7-12-20(25)22-19-10-5-4-6-11-19/h4-6,10-11H,2-3,7-9,12-18H2,1H3,(H,22,25)","FJKJHVGNMXDNIX-UHFFFAOYSA-N" +"2292","CCCCCCN1CCN(C(=O)CCCCC(=O)NC2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC(=O)N2CCN(CC2)CCCCCC[R2]","373.541","373.27292736","3.32","27","2","3","1","11","52.65","C22H35N3O2","InChI=1S/C22H35N3O2/c1-2-3-4-10-15-24-16-18-25(19-17-24)22(27)14-9-8-13-21(26)23-20-11-6-5-7-12-20/h5-7,11-12H,2-4,8-10,13-19H2,1H3,(H,23,26)","KVJZPTOUWXWDLW-UHFFFAOYSA-N" +"2293","CCCCCCCN1CCN(C(=O)CCCCC(=O)NC2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)NC(=O)CCCCC(=O)N2CCN(CC2)CCCCCCC[R2]","387.568","387.288577424","3.86","28","2","3","1","12","52.65","C23H37N3O2","InChI=1S/C23H37N3O2/c1-2-3-4-5-11-16-25-17-19-26(20-18-25)23(28)15-10-9-14-22(27)24-21-12-7-6-8-13-21/h6-8,12-13H,2-5,9-11,14-20H2,1H3,(H,24,27)","KPNBNJDQMHVRCK-UHFFFAOYSA-N" +"2294","CCCCN1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)CCCC[R2]","218.344","218.178298704","3.11","16","2","2","0","4","6.48","C14H22N2","InChI=1S/C14H22N2/c1-2-3-9-15-10-12-16(13-11-15)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3","BDLZNOKTHVZHRB-UHFFFAOYSA-N" +"2295","CCCCCN1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)CCCCC[R2]","232.371","232.193948768","3.65","17","2","2","0","5","6.48","C15H24N2","InChI=1S/C15H24N2/c1-2-3-7-10-16-11-13-17(14-12-16)15-8-5-4-6-9-15/h4-6,8-9H,2-3,7,10-14H2,1H3","ZKKDALBVDJQSRV-UHFFFAOYSA-N" +"2296","CCCCCCN1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)CCCCCC[R2]","246.398","246.209598832","4.19","18","2","2","0","6","6.48","C16H26N2","InChI=1S/C16H26N2/c1-2-3-4-8-11-17-12-14-18(15-13-17)16-9-6-5-7-10-16/h5-7,9-10H,2-4,8,11-15H2,1H3","VBSTXRUAXCTZBQ-UHFFFAOYSA-N" +"2297","CCCCCCCN1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)CCCCCCC[R2]","260.425","260.225248896","4.73","19","2","2","0","7","6.48","C17H28N2","InChI=1S/C17H28N2/c1-2-3-4-5-9-12-18-13-15-19(16-14-18)17-10-7-6-8-11-17/h6-8,10-11H,2-5,9,12-16H2,1H3","NNCTTWHALHGFSZ-UHFFFAOYSA-N" +"2298","CCCCC(=O)N1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCC[R2]","246.354","246.173213324","2.69","18","2","2","0","4","23.55","C15H22N2O","InChI=1S/C15H22N2O/c1-2-3-9-15(18)17-12-10-16(11-13-17)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3","YYTOJHZGWXTUDQ-UHFFFAOYSA-N" +"2299","CCCCCCC(=O)N1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCCCC[R2]","274.408","274.204513452","3.77","20","2","2","0","6","23.55","C17H26N2O","InChI=1S/C17H26N2O/c1-2-3-4-8-11-17(20)19-14-12-18(13-15-19)16-9-6-5-7-10-16/h5-7,9-10H,2-4,8,11-15H2,1H3","ZAJIIEHQTPSNLT-UHFFFAOYSA-N" +"2300","CCCCCCCCC(=O)N1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCCCCCC[R2]","302.462","302.23581358","4.85","22","2","2","0","8","23.55","C19H30N2O","InChI=1S/C19H30N2O/c1-2-3-4-5-6-10-13-19(22)21-16-14-20(15-17-21)18-11-8-7-9-12-18/h7-9,11-12H,2-6,10,13-17H2,1H3","UXBQNYLVWHZUED-UHFFFAOYSA-N" +"2301","CCCCCCCCCCC(=O)N1CCN(C2=CC=CC=C2)CC1","[R1]C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCCCCCCCC[R2]","330.516","330.267113708","5.93","24","2","2","0","10","23.55","C21H34N2O","InChI=1S/C21H34N2O/c1-2-3-4-5-6-7-8-12-15-21(24)23-18-16-22(17-19-23)20-13-10-9-11-14-20/h9-11,13-14H,2-8,12,15-19H2,1H3","PDKGCTZLICQOCA-UHFFFAOYSA-N" +"2302","COC(C)C","[R1]C[C@@H](C)OC[R2]","74.123","74.07316494","0.88","5","0","1","0","1","9.23","C4H10O","InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3","RMGHERXMTMUMMV-UHFFFAOYSA-N" +"2303","CCC(C)CC","[R1]CC[C@@H](C)CC[R2]","86.178","86.109550448","3.18","6","0","0","0","2","0","C6H14","InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3","PFEOZHBOMNWTJB-UHFFFAOYSA-N" +"2304","CCC(=O)NC","[R1]CCC(=O)NC[R2]","87.122","87.068413908","0.01","6","0","1","1","1","29.1","C4H9NO","InChI=1S/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,5,6)","QJQAMHYHNCADNR-UHFFFAOYSA-N" +"2305","CCNC(=O)COC","[R1]CCNC(=O)COC[R2]","117.148","117.078978592","-0.21","8","0","2","1","3","38.33","C5H11NO2","InChI=1S/C5H11NO2/c1-3-6-5(7)4-8-2/h3-4H2,1-2H3,(H,6,7)","DRTQFFVSKBQUMR-UHFFFAOYSA-N" +"2306","CCNC(=O)COCCOC","[R1]CCNC(=O)COCCOC[R2]","161.201","161.10519334","-0.36","11","0","3","1","6","47.56","C7H15NO3","InChI=1S/C7H15NO3/c1-3-8-7(9)6-11-5-4-10-2/h3-6H2,1-2H3,(H,8,9)","GDFLOQQOIFWCCF-UHFFFAOYSA-N" +"2307","CCNC(=O)CC","[R1]CCNC(=O)CC[R2]","101.149","101.084063972","0.38","7","0","1","1","2","29.1","C5H11NO","InChI=1S/C5H11NO/c1-3-5(7)6-4-2/h3-4H2,1-2H3,(H,6,7)","ABMDIECEEGFXNC-UHFFFAOYSA-N" +"2308","CCNC(C)=O","[R1]CCNC(=O)C[R2]","87.122","87.068413908","-0.09","6","0","1","1","1","29.1","C4H9NO","InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)","PMDCZENCAXMSOU-UHFFFAOYSA-N" +"2309","CCOCCOCCOCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCOCCOCCOCC[R2]","351.44","351.225702396","-0.98","24","0","7","1","19","84.48","C16H33NO7","InChI=1S/C16H33NO7/c1-3-19-6-7-21-10-11-23-14-15-24-13-12-22-9-8-20-5-4-17-16(2)18/h3-15H2,1-2H3,(H,17,18)","RESRLDKLGQFXPO-UHFFFAOYSA-N" +"2310","CCOCCOCCOCCOCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCOCCOCCOCCOCC[R2]","395.493","395.251917144","-1.13","27","0","8","1","22","93.71","C18H37NO8","InChI=1S/C18H37NO8/c1-3-21-6-7-23-10-11-25-14-15-27-17-16-26-13-12-24-9-8-22-5-4-19-18(2)20/h3-17H2,1-2H3,(H,19,20)","ZMVSYLLMYWNGNW-UHFFFAOYSA-N" +"2311","CCOCCOCCOCCOCCOCCOCCOCCOCCNC(C)=O","[R1]CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","439.546","439.278131892","-1.27","30","0","9","1","25","102.94","C20H41NO9","InChI=1S/C20H41NO9/c1-3-23-6-7-25-10-11-27-14-15-29-18-19-30-17-16-28-13-12-26-9-8-24-5-4-21-20(2)22/h3-19H2,1-2H3,(H,21,22)","JVHPXUBEWZGSDP-UHFFFAOYSA-N" +"2312","CC(=O)NCCCCC(=O)NCC1=CC=C(C)C=C1","[R1]CC(=O)NCCCCC(=O)NCC1=CC=C(C=C1)C[R2]","262.353","262.168127944","1.36","19","1","2","2","7","58.2","C15H22N2O2","InChI=1S/C15H22N2O2/c1-12-6-8-14(9-7-12)11-17-15(19)5-3-4-10-16-13(2)18/h6-9H,3-5,10-11H2,1-2H3,(H,16,18)(H,17,19)","DZKHNSQJHMUQNE-UHFFFAOYSA-N" +"2313","CCNC(=O)CCCCNC(C)=O","[R1]CC(=O)NCCCCC(=O)NCC[R2]","186.255","186.136827816","-0.13","13","0","2","2","6","58.2","C9H18N2O2","InChI=1S/C9H18N2O2/c1-3-10-9(13)6-4-5-7-11-8(2)12/h3-7H2,1-2H3,(H,10,13)(H,11,12)","BMOXKUDPESVVQS-UHFFFAOYSA-N" +"2314","CC(=O)NCCCCC(=O)NCCO","[R1]CC(=O)NCCCCC(=O)NCCO[R2]","202.254","202.131742436","-1.18","14","0","3","3","7","78.43","C9H18N2O3","InChI=1S/C9H18N2O3/c1-8(13)10-5-3-2-4-9(14)11-6-7-12/h12H,2-7H2,1H3,(H,10,13)(H,11,14)","MLJZIGYPEQDSBP-UHFFFAOYSA-N" +"2315","NCCOCCOCCNC(=O)CO","[R1]OCC(=O)NCCOCCOCCN[R2]","206.242","206.126657056","-2.35","14","0","5","3","9","93.81","C8H18N2O4","InChI=1S/C8H18N2O4/c9-1-3-13-5-6-14-4-2-10-8(12)7-11/h11H,1-7,9H2,(H,10,12)","YSTUQSIFXBNAOT-UHFFFAOYSA-N" +"2316","NCCOCCOCCOCCNC(=O)CO","[R1]OCC(=O)NCCOCCOCCOCCN[R2]","250.295","250.152871804","-2.5","17","0","6","3","12","103.04","C10H22N2O5","InChI=1S/C10H22N2O5/c11-1-3-15-5-7-17-8-6-16-4-2-12-10(14)9-13/h13H,1-9,11H2,(H,12,14)","JPFWMCUUVZAANT-UHFFFAOYSA-N" +"2317","CCOCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCOCC[R2]","169.228","169.1215121","0.67","12","1","4","0","5","39.94","C8H15N3O","InChI=1S/C8H15N3O/c1-3-8-7-11(10-9-8)5-6-12-4-2/h7H,3-6H2,1-2H3","VFQMDZJJZGHWFV-UHFFFAOYSA-N" +"2318","CCCCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCCCC[R2]","167.256","167.142247544","2.25","12","1","3","0","5","30.71","C9H17N3","InChI=1S/C9H17N3/c1-3-5-6-7-12-8-9(4-2)10-11-12/h8H,3-7H2,1-2H3","WECBLIGQUNMREJ-UHFFFAOYSA-N" +"2319","CCCCCNC(=O)CCCCCN1C=C(CC)N=N1","[R1]CCC1=CN(N=N1)CCCCCC(=O)NCCCCC[R2]","280.416","280.226311516","2.57","20","1","4","1","11","59.81","C15H28N4O","InChI=1S/C15H28N4O/c1-3-5-8-11-16-15(20)10-7-6-9-12-19-13-14(4-2)17-18-19/h13H,3-12H2,1-2H3,(H,16,20)","KKQRZIRYZHZQSB-UHFFFAOYSA-N" +"2320","COC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OC[R2]","192.218","192.089877624","1.14","14","1","3","1","3","50.69","C10H12N2O2","InChI=1S/C10H12N2O2/c1-8(13)12-11-7-9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b11-7-","BYSJEFITJBIEOK-XFFZJAGNSA-N" +"2321","CCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCC[R2]","220.272","220.121177752","2.04","16","1","3","1","5","50.69","C12H16N2O2","InChI=1S/C12H16N2O2/c1-3-8-16-12-6-4-11(5-7-12)9-13-14-10(2)15/h4-7,9H,3,8H2,1-2H3,(H,14,15)/b13-9-","YBMUEIPHIGFNQZ-LCYFTJDESA-N" +"2322","CCCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCCC[R2]","234.299","234.136827816","2.39","17","1","3","1","6","50.69","C13H18N2O2","InChI=1S/C13H18N2O2/c1-3-4-9-17-13-7-5-12(6-8-13)10-14-15-11(2)16/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)/b14-10-","XCGSBPHPXBCUTL-UVTDQMKNSA-N" +"2323","CCCCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCCCC[R2]","248.326","248.15247788","2.94","18","1","3","1","7","50.69","C14H20N2O2","InChI=1S/C14H20N2O2/c1-3-4-5-10-18-14-8-6-13(7-9-14)11-15-16-12(2)17/h6-9,11H,3-5,10H2,1-2H3,(H,16,17)/b15-11-","IPGQTLDHNKFSSI-PTNGSMBKSA-N" +"2324","CCCCCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCCCCC[R2]","262.353","262.168127944","3.48","19","1","3","1","8","50.69","C15H22N2O2","InChI=1S/C15H22N2O2/c1-3-4-5-6-11-19-15-9-7-14(8-10-15)12-16-17-13(2)18/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)/b16-12-","YJGDZHIRTYQKJT-VBKFSLOCSA-N" +"2325","CCCCCCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCCCCCC[R2]","276.38","276.183778008","4.02","20","1","3","1","9","50.69","C16H24N2O2","InChI=1S/C16H24N2O2/c1-3-4-5-6-7-12-20-16-10-8-15(9-11-16)13-17-18-14(2)19/h8-11,13H,3-7,12H2,1-2H3,(H,18,19)/b17-13-","WACWWYDAPJJQLS-LGMDPLHJSA-N" +"2326","COCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCOC[R2]","236.271","236.116092372","1","17","1","4","1","6","59.92","C12H16N2O3","InChI=1S/C12H16N2O3/c1-10(15)14-13-9-11-3-5-12(6-4-11)17-8-7-16-2/h3-6,9H,7-8H2,1-2H3,(H,14,15)/b13-9-","BYZNZMCMAAMYSB-LCYFTJDESA-N" +"2327","COCCOCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCOCCOC[R2]","280.324","280.14230712","0.85","20","1","5","1","9","69.15","C14H20N2O4","InChI=1S/C14H20N2O4/c1-12(17)16-15-11-13-3-5-14(6-4-13)20-10-9-19-8-7-18-2/h3-6,11H,7-10H2,1-2H3,(H,16,17)/b15-11-","UMXGRDQHVUTSTA-PTNGSMBKSA-N" +"2328","COCCOCCOCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCOCCOCCOC[R2]","324.377","324.168521868","0.7","23","1","6","1","12","78.38","C16H24N2O5","InChI=1S/C16H24N2O5/c1-14(19)18-17-13-15-3-5-16(6-4-15)23-12-11-22-10-9-21-8-7-20-2/h3-6,13H,7-12H2,1-2H3,(H,18,19)/b17-13-","DTEYRCPPTOPMSO-LGMDPLHJSA-N" +"2329","COCCOCCOCCOCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCOCCOCCOCCOC[R2]","368.43","368.194736616","0.55","26","1","7","1","15","87.61","C18H28N2O6","InChI=1S/C18H28N2O6/c1-16(21)20-19-15-17-3-5-18(6-4-17)26-14-13-25-12-11-24-10-9-23-8-7-22-2/h3-6,15H,7-14H2,1-2H3,(H,20,21)/b19-15-","XMSDTAVDABPKIP-CYVLTUHYSA-N" +"2330","COCCOCCOCCOCCOCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCOCCOCCOCCOCCOC[R2]","412.483","412.220951364","0.41","29","1","8","1","18","96.84","C20H32N2O7","InChI=1S/C20H32N2O7/c1-18(23)22-21-17-19-3-5-20(6-4-19)29-16-15-28-14-13-27-12-11-26-10-9-25-8-7-24-2/h3-6,17H,7-16H2,1-2H3,(H,22,23)/b21-17-","RUVOGHSEQXCFQG-FXBPSFAMSA-N" +"2331","COCCOCCOCCOCCOCCOCCOC1=CC=C(/C=N\NC(C)=O)C=C1","[R1]CC(=O)N/N=C\C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOC[R2]","456.536","456.247166112","0.26","32","1","9","1","21","106.07","C22H36N2O8","InChI=1S/C22H36N2O8/c1-20(25)24-23-19-21-3-5-22(6-4-21)32-18-17-31-16-15-30-14-13-29-12-11-28-10-9-27-8-7-26-2/h3-6,19H,7-18H2,1-2H3,(H,24,25)/b23-19-","XBLLTXJHFSKZLR-NMWGTECJSA-N" +"2332","C#CCNC(=O)COCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCCOCC(=O)NCC#C[R2]","317.345","317.137556088","0.46","23","1","5","2","9","89.02","C16H19N3O4","InChI=1S/C16H19N3O4/c1-3-8-17-16(21)12-22-9-10-23-15-6-4-14(5-7-15)11-18-19-13(2)20/h1,4-7,11H,8-10,12H2,2H3,(H,17,21)(H,19,20)/b18-11+","GRAVGYQJCRPEJL-WOJGMQOQSA-N" +"2333","C#CCNC(=O)COCCOCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCC(=O)NCC#C[R2]","361.398","361.163770836","0.31","26","1","6","2","12","98.25","C18H23N3O5","InChI=1S/C18H23N3O5/c1-3-8-19-18(23)14-25-10-9-24-11-12-26-17-6-4-16(5-7-17)13-20-21-15(2)22/h1,4-7,13H,8-12,14H2,2H3,(H,19,23)(H,21,22)/b20-13+","GHXCBGFALCDOAE-DEDYPNTBSA-N" +"2334","C#CCNC(=O)COCCOCCOCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCC(=O)NCC#C[R2]","405.451","405.189985584","0.16","29","1","7","2","15","107.48","C20H27N3O6","InChI=1S/C20H27N3O6/c1-3-8-21-20(25)16-28-12-11-26-9-10-27-13-14-29-19-6-4-18(5-7-19)15-22-23-17(2)24/h1,4-7,15H,8-14,16H2,2H3,(H,21,25)(H,23,24)/b22-15+","RIWLNUZKFAUPEG-PXLXIMEGSA-N" +"2335","C#CCNC(=O)COCCOCCOCCOCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCC(=O)NCC#C[R2]","449.504","449.216200332","0.01","32","1","8","2","18","116.71","C22H31N3O7","InChI=1S/C22H31N3O7/c1-3-8-23-22(27)18-31-14-13-29-10-9-28-11-12-30-15-16-32-21-6-4-20(5-7-21)17-24-25-19(2)26/h1,4-7,17H,8-16,18H2,2H3,(H,23,27)(H,25,26)/b24-17+","WPXGJABKCLVBMT-JJIBRWJFSA-N" +"2336","C#CCNC(=O)COCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCC(=O)NCC#C[R2]","493.557","493.24241508","-0.13","35","1","9","2","21","125.94","C24H35N3O8","InChI=1S/C24H35N3O8/c1-3-8-25-24(29)20-34-16-15-32-12-11-30-9-10-31-13-14-33-17-18-35-23-6-4-22(5-7-23)19-26-27-21(2)28/h1,4-7,19H,8-18,20H2,2H3,(H,25,29)(H,27,28)/b26-19+","GLOPLRXDFRUTBQ-LGUFXXKBSA-N" +"2337","C#CCNC(=O)COCCOCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCC(=O)NCC#C[R2]","537.61","537.268629828","-0.28","38","1","10","2","24","135.17","C26H39N3O9","InChI=1S/C26H39N3O9/c1-3-8-27-26(31)22-37-18-17-35-14-13-33-10-9-32-11-12-34-15-16-36-19-20-38-25-6-4-24(5-7-25)21-28-29-23(2)30/h1,4-7,21H,8-20,22H2,2H3,(H,27,31)(H,29,30)/b28-21+","JDSHMYIHZSYKLW-SGWCAAJKSA-N" +"2338","C#CCNC(=O)COC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCC#C[R2]","273.292","273.11134134","0.6","20","1","4","2","6","79.79","C14H15N3O3","InChI=1S/C14H15N3O3/c1-3-8-15-14(19)10-20-13-6-4-12(5-7-13)9-16-17-11(2)18/h1,4-7,9H,8,10H2,2H3,(H,15,19)(H,17,18)/b16-9+","AUQBFKOVLUDAQX-CXUHLZMHSA-N" +"2339","C#CCNC(=O)CCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCCCC#C[R2]","301.346","301.142641468","0.86","22","1","4","2","8","79.79","C16H19N3O3","InChI=1S/C16H19N3O3/c1-3-10-17-16(21)5-4-11-22-15-8-6-14(7-9-15)12-18-19-13(2)20/h1,6-9,12H,4-5,10-11H2,2H3,(H,17,21)(H,19,20)/b18-12+","YLFNKIGDKOLTBJ-LDADJPATSA-N" +"2340","C#CCNC(=O)CCCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCCCCC#C[R2]","315.373","315.158291532","1.22","23","1","4","2","9","79.79","C17H21N3O3","InChI=1S/C17H21N3O3/c1-3-11-18-17(22)6-4-5-12-23-16-9-7-15(8-10-16)13-19-20-14(2)21/h1,7-10,13H,4-6,11-12H2,2H3,(H,18,22)(H,20,21)/b19-13+","YAEAQAJILPFIJC-CPNJWEJPSA-N" +"2341","C#CCNC(=O)CCCCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCCCCCC#C[R2]","329.4","329.173941596","1.58","24","1","4","2","10","79.79","C18H23N3O3","InChI=1S/C18H23N3O3/c1-3-12-19-18(23)7-5-4-6-13-24-17-10-8-16(9-11-17)14-20-21-15(2)22/h1,8-11,14H,4-7,12-13H2,2H3,(H,19,23)(H,21,22)/b20-14+","SDYNUNQLMAKIEB-XSFVSMFZSA-N" +"2342","C#CCNC(=O)CCCCCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCCCCCCC#C[R2]","343.427","343.18959166","2.12","25","1","4","2","11","79.79","C19H25N3O3","InChI=1S/C19H25N3O3/c1-3-13-20-19(24)8-6-4-5-7-14-25-18-11-9-17(10-12-18)15-21-22-16(2)23/h1,9-12,15H,4-8,13-14H2,2H3,(H,20,24)(H,22,23)/b21-15+","RHMRJFHCRSPUBH-RCCKNPSSSA-N" +"2343","C#CCNC(=O)CCCCCCCOC1=CC=C(/C=N/NC(C)=O)C=C1","[R1]CC(=O)N/N=C/C1=CC=C(C=C1)OCC(=O)NCCCCCCCC#C[R2]","357.454","357.205241724","2.66","26","1","4","2","12","79.79","C20H27N3O3","InChI=1S/C20H27N3O3/c1-3-14-21-20(25)9-7-5-4-6-8-15-26-19-12-10-18(11-13-19)16-22-23-17(2)24/h1,10-13,16H,4-9,14-15H2,2H3,(H,21,25)(H,23,24)/b22-16+","OKHNMXPKWMWAPY-CJLVFECKSA-N" +"2344","COC1=CC=C(CCNC(C)=O)C=C1","[R1]CC(=O)NCCC1=CC=C(C=C1)OC[R2]","193.246","193.11027872","1.47","14","1","2","1","4","38.33","C11H15NO2","InChI=1S/C11H15NO2/c1-9(13)12-8-7-10-3-5-11(14-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,12,13)","VIFWHZYHQSVJGD-UHFFFAOYSA-N" +"2345","CCOC1=CC=C(CCNC(C)=O)C=C1","[R1]CC(=O)NCCC1=CC=C(C=C1)OCC[R2]","207.273","207.125928784","1.83","15","1","2","1","5","38.33","C12H17NO2","InChI=1S/C12H17NO2/c1-3-15-12-6-4-11(5-7-12)8-9-13-10(2)14/h4-7H,3,8-9H2,1-2H3,(H,13,14)","BHSISRQGRMIEMP-UHFFFAOYSA-N" +"2346","CCCOC1=CC=C(CCNC(C)=O)C=C1","[R1]CC(=O)NCCC1=CC=C(C=C1)OCCC[R2]","221.3","221.141578848","2.36","16","1","2","1","6","38.33","C13H19NO2","InChI=1S/C13H19NO2/c1-3-10-16-13-6-4-12(5-7-13)8-9-14-11(2)15/h4-7H,3,8-10H2,1-2H3,(H,14,15)","ZHYSODFXVXZBRQ-UHFFFAOYSA-N" +"2347","CCCCOC1=CC=C(CCNC(C)=O)C=C1","[R1]CC(=O)NCCC1=CC=C(C=C1)OCCCC[R2]","235.327","235.157228912","2.72","17","1","2","1","7","38.33","C14H21NO2","InChI=1S/C14H21NO2/c1-3-4-11-17-14-7-5-13(6-8-14)9-10-15-12(2)16/h5-8H,3-4,9-11H2,1-2H3,(H,15,16)","YQOLZPLDDIIFIO-UHFFFAOYSA-N" +"2348","CCCCCOC1=CC=C(CCNC(C)=O)C=C1","[R1]CC(=O)NCCC1=CC=C(C=C1)OCCCCC[R2]","249.354","249.172878976","3.26","18","1","2","1","8","38.33","C15H23NO2","InChI=1S/C15H23NO2/c1-3-4-5-12-18-15-8-6-14(7-9-15)10-11-16-13(2)17/h6-9H,3-5,10-12H2,1-2H3,(H,16,17)","KDTFTJPQZBQXGA-UHFFFAOYSA-N" +"2349","C#CCNC(=O)COCCOCCOC1=CC=C(CCNC(C)=O)C=C1","[R1]CC(=O)NCCC1=CC=C(C=C1)OCCOCCOCC(=O)NCC#C[R2]","362.426","362.184171932","0.63","26","1","5","2","13","85.89","C19H26N2O5","InChI=1S/C19H26N2O5/c1-3-9-21-19(23)15-25-12-11-24-13-14-26-18-6-4-17(5-7-18)8-10-20-16(2)22/h1,4-7H,8-15H2,2H3,(H,20,22)(H,21,23)","DDLAOMBWXXKHBB-UHFFFAOYSA-N" +"2350","CCCOCCN","[R1]NCCOCCC[R2]","103.165","103.099714036","0.03","7","0","2","1","4","35.25","C5H13NO","InChI=1S/C5H13NO/c1-2-4-7-5-3-6/h2-6H2,1H3","HMWXCSCBUXKXSA-UHFFFAOYSA-N" +"2351","CCCOCCOCCOCCN","[R1]NCCOCCOCCOCCC[R2]","191.271","191.152143532","-0.26","13","0","4","1","10","53.71","C9H21NO3","InChI=1S/C9H21NO3/c1-2-4-11-6-8-13-9-7-12-5-3-10/h2-10H2,1H3","VHRPKJAHLQUWEM-UHFFFAOYSA-N" +"2352","CCCCCC(=O)NCCC","[R1]CCCCCC(=O)NCCC[R2]","157.257","157.146664228","2.35","11","0","1","1","6","29.1","C9H19NO","InChI=1S/C9H19NO/c1-3-5-6-7-9(11)10-8-4-2/h3-8H2,1-2H3,(H,10,11)","LSDWZRKMESDKBM-UHFFFAOYSA-N" +"2353","CC1=NN(CC(=O)NCCO)C(C)=C1/N=N/C1=CC=C(CN)C=C1","[R1]NCC1=CC=C(C=C1)/N=N/C2=C(N(N=C2C)CC(=O)NCCO[R2])C","330.392","330.180423944","0.43","24","2","7","3","7","117.89","C16H22N6O2","InChI=1S/C16H22N6O2/c1-11-16(20-19-14-5-3-13(9-17)4-6-14)12(2)22(21-11)10-15(24)18-7-8-23/h3-6,23H,7-10,17H2,1-2H3,(H,18,24)/b20-19+","XSGYRRUFQROXQP-FMQUCBEESA-N" +"2354","CC1=NN(CC=O)C(C)=C1/N=N/C1=CC=C(CNC(=O)CCC(N)=O)C=C1","[R1]C(=O)CN1C(=C(C(=N1)C)/N=N/C2=CC=C(C=C2)CNC(=O)CCC(=O)N[R2])C","370.413","370.175338564","0.33","27","2","7","2","9","131.8","C18H22N6O3","InChI=1S/C18H22N6O3/c1-12-18(13(2)24(23-12)9-10-25)22-21-15-5-3-14(4-6-15)11-20-17(27)8-7-16(19)26/h3-6,10H,7-9,11H2,1-2H3,(H2,19,26)(H,20,27)/b22-21+","OIBDDTWSXOBYNS-QURGRASLSA-N" +"2355","O=CN1CCNCC1","[R1]C(=O)N1CCN(CC1)[R2]","114.148","114.07931294","-0.37","8","1","2","1","1","32.34","C5H10N2O","InChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2","MSSDTZLYNMFTKN-UHFFFAOYSA-N" +"2356","O=CNCCCC(=O)N1CCNCC1","[R1]C(=O)NCCCC(=O)N1CCN(CC1)[R2]","199.254","199.132076784","-0.72","14","1","3","2","5","61.44","C9H17N3O2","InChI=1S/C9H17N3O2/c13-8-11-3-1-2-9(14)12-6-4-10-5-7-12/h8,10H,1-7H2,(H,11,13)","KJISHLSVKVKLCH-UHFFFAOYSA-N" +"2357","O=CNCCCCCC(=O)N1CCNCC1","[R1]C(=O)NCCCCCC(=O)N1CCN(CC1)[R2]","227.308","227.163376912","-0.01","16","1","3","2","7","61.44","C11H21N3O2","InChI=1S/C11H21N3O2/c15-10-13-5-3-1-2-4-11(16)14-8-6-12-7-9-14/h10,12H,1-9H2,(H,13,15)","DVXKNACNRWAFRO-UHFFFAOYSA-N" +"2358","O=CNCCCCCCCC(=O)N1CCNCC1","[R1]C(=O)NCCCCCCCC(=O)N1CCN(CC1)[R2]","255.362","255.19467704","1.07","18","1","3","2","9","61.44","C13H25N3O2","InChI=1S/C13H25N3O2/c17-12-15-7-5-3-1-2-4-6-13(18)16-10-8-14-9-11-16/h12,14H,1-11H2,(H,15,17)","ZORQDNSKYWZWES-UHFFFAOYSA-N" +"2359","CCOCCOC1=CC=CC(CN2CCCCC2)=C1","[R1]CCOCCOC1=CC=CC(=C1)CN2CCC(CC2)[R2]","263.381","263.18852904","2.79","19","2","3","0","7","21.7","C16H25NO2","InChI=1S/C16H25NO2/c1-2-18-11-12-19-16-8-6-7-15(13-16)14-17-9-4-3-5-10-17/h6-8,13H,2-5,9-12,14H2,1H3","VVLFNOAOMWAQLC-UHFFFAOYSA-N" +"2360","CCOCCOCCOC1=CC=CC(CN2CCCCC2)=C1","[R1]CCOCCOCCOC1=CC=CC(=C1)CN2CCC(CC2)[R2]","307.434","307.214743788","2.65","22","2","4","0","10","30.93","C18H29NO3","InChI=1S/C18H29NO3/c1-2-20-11-12-21-13-14-22-18-8-6-7-17(15-18)16-19-9-4-3-5-10-19/h6-8,15H,2-5,9-14,16H2,1H3","YQHUFEGGOKGOOH-UHFFFAOYSA-N" +"2361","CCCCOC1=CC=CC(CN2CCCCC2)=C1","[R1]CCCCOC1=CC=CC(=C1)CN2CCC(CC2)[R2]","247.382","247.19361442","3.82","18","2","2","0","6","12.47","C16H25NO","InChI=1S/C16H25NO/c1-2-3-12-18-16-9-7-8-15(13-16)14-17-10-5-4-6-11-17/h7-9,13H,2-6,10-12,14H2,1H3","FGSMOTMUVYNSJO-UHFFFAOYSA-N" +"2362","CCCCCCOC1=CC=CC(CN2CCCCC2)=C1","[R1]CCCCCCOC1=CC=CC(=C1)CN2CCC(CC2)[R2]","275.436","275.224914548","2.94","20","2","2","0","8","12.47","C18H29NO","InChI=1S/C18H29NO/c1-2-3-4-8-14-20-18-11-9-10-17(15-18)16-19-12-6-5-7-13-19/h9-11,15H,2-8,12-14,16H2,1H3","LRSHEFKHQJJGGS-UHFFFAOYSA-N" +"2363","CC1=CC=C(C)C=C1","[R1]CC1=CC=C(C=C1)C[R2]","106.168","106.07825032","2.65","8","1","0","0","0","0","C8H10","InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","URLKBWYHVLBVBO-UHFFFAOYSA-N" +"2364","CCOCCOCCN1CCNCC1","[R1]CCOCCOCCN1CCN(CC1)[R2]","202.298","202.168127944","-0.32","14","1","4","1","7","33.73","C10H22N2O2","InChI=1S/C10H22N2O2/c1-2-13-9-10-14-8-7-12-5-3-11-4-6-12/h11H,2-10H2,1H3","SEPSEKNYDJZBFC-UHFFFAOYSA-N" +"2365","CCC","[R1]C[C@@H]([R2])C","44.097","44.062600256","1.84","3","0","0","0","0","0","C3H8","InChI=1S/C3H8/c1-3-2/h3H2,1-2H3","ATUOYWHBWRKTHZ-UHFFFAOYSA-N" +"2366","CC1=CC=CC(C)=C1","[R1]CC1=CC(=CC=C1)C[R2]","106.168","106.07825032","2.65","8","1","0","0","0","0","C8H10","InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3","IVSZLXZYQVIEFR-UHFFFAOYSA-N" +"2367","C[C@H]1CC[C@H](C)CC1","[R1]C[C@H]1CC[C@@H](CC1)C[R2]","112.216","112.125200512","3.75","8","1","0","0","0","0","C8H16","InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8-","QRMPKOFEUHIBNM-ZKCHVHJHSA-N" +"2368","C[C@H]1CC[C@@H](C)CC1","[R1]C[C@H]1CC[C@H](CC1)C[R2]","112.216","112.125200512","3.75","8","1","0","0","0","0","C8H16","InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8+","QRMPKOFEUHIBNM-OCAPTIKFSA-N" +"2369","CC#CC","[R1]CC#CC[R2]","54.092","54.046950192","1.42","4","0","0","0","0","0","C4H6","InChI=1S/C4H6/c1-3-4-2/h1-2H3","XNMQEEKYCVKGBD-UHFFFAOYSA-N" +"2370","CCCOCCO","[R1]OCCOCCC[R2]","104.149","104.083729624","0.29","7","0","2","1","4","29.46","C5H12O2","InChI=1S/C5H12O2/c1-2-4-7-5-3-6/h6H,2-5H2,1H3","YEYKMVJDLWJFOA-UHFFFAOYSA-N" +"2371","C[C@H]1CC[C@H](CO)CC1","[R1]OC[C@H]1CC[C@@H](CC1)C[R2]","128.215","128.120115132","2.16","9","1","1","1","1","20.23","C8H16O","InChI=1S/C8H16O/c1-7-2-4-8(6-9)5-3-7/h7-9H,2-6H2,1H3/t7-,8-","OSINZLLLLCUKJH-ZKCHVHJHSA-N" +"2372","CCCOCCC(=O)NCC","[R1]CCCOCCC(=O)NCC[R2]","159.229","159.125928784","0.59","11","0","2","1","6","38.33","C8H17NO2","InChI=1S/C8H17NO2/c1-3-6-11-7-5-8(10)9-4-2/h3-7H2,1-2H3,(H,9,10)","TWAWCBUVOBQTHH-UHFFFAOYSA-N" +"2373","CCCCCC(=O)NCC","[R1]CCCCCC(=O)NCC[R2]","143.23","143.131014164","1.82","10","0","1","1","5","29.1","C8H17NO","InChI=1S/C8H17NO/c1-3-5-6-7-8(10)9-4-2/h3-7H2,1-2H3,(H,9,10)","BZWNNMQUYVVGJM-UHFFFAOYSA-N" +"2374","CCCCCCCC(=O)NCC","[R1]CCCCCCCC(=O)NCC[R2]","171.284","171.162314292","2.9","12","0","1","1","7","29.1","C10H21NO","InChI=1S/C10H21NO/c1-3-5-6-7-8-9-10(12)11-4-2/h3-9H2,1-2H3,(H,11,12)","NUZLFHKAOQSBJG-UHFFFAOYSA-N" +"2375","C#CC=O","[R1]C(=O)C#C[R2]","54.048","54.010564684","0.2","4","0","1","0","0","17.07","C3H2O","InChI=1S/C3H2O/c1-2-3-4/h1,3H","IJNJLGFTSIAHEA-UHFFFAOYSA-N" +"2376","C=CC=O","[R1]C(=O)C=C[R2]","56.064","56.026214748","0.32","4","0","1","0","1","17.07","C3H4O","InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2","HGINCPLSRVDWNT-UHFFFAOYSA-N" +"2377","O=CC1CC1","[R1]C(=O)C1CC1[R2]","70.091","70.041864812","0.18","5","1","1","0","1","17.07","C4H6O","InChI=1S/C4H6O/c5-3-4-1-2-4/h3-4H,1-2H2","JMYVMOUINOAAPA-UHFFFAOYSA-N" +"2378","CCOCCOCCOCCC(=O)NCCCO","[R1]OCCCNC(=O)CCOCCOCCOCC[R2]","263.334","263.1732729","-0.93","18","0","5","2","13","77.02","C12H25NO5","InChI=1S/C12H25NO5/c1-2-16-8-9-18-11-10-17-7-4-12(15)13-5-3-6-14/h14H,2-11H2,1H3,(H,13,15)","ZKYJYZURPORPBS-UHFFFAOYSA-N" +"2379","CCCC(=O)NCCCO","[R1]OCCCNC(=O)CCC[R2]","145.202","145.11027872","0.04","10","0","2","2","5","49.33","C7H15NO2","InChI=1S/C7H15NO2/c1-2-4-7(10)8-5-3-6-9/h9H,2-6H2,1H3,(H,8,10)","BXZXQTXKLQAOEF-UHFFFAOYSA-N" +"2380","CCOCCOCCC(=O)NCCCO","[R1]OCCCNC(=O)CCOCCOCC[R2]","219.281","219.147058152","-0.78","15","0","4","2","10","67.79","C10H21NO4","InChI=1S/C10H21NO4/c1-2-14-8-9-15-7-4-10(13)11-5-3-6-12/h12H,2-9H2,1H3,(H,11,13)","OANDSSFEYNEMKE-UHFFFAOYSA-N" +"2381","CCCCCCCC(=O)NCCCO","[R1]OCCCNC(=O)CCCCCCC[R2]","201.31","201.172878976","2.21","14","0","2","2","9","49.33","C11H23NO2","InChI=1S/C11H23NO2/c1-2-3-4-5-6-8-11(14)12-9-7-10-13/h13H,2-10H2,1H3,(H,12,14)","MJYJHKAVMVYOAZ-UHFFFAOYSA-N" +"2382","CC(=O)NCCCO","[R1]OCCCNC(=O)C[R2]","117.148","117.078978592","-0.79","8","0","2","2","3","49.33","C5H11NO2","InChI=1S/C5H11NO2/c1-5(8)6-3-2-4-7/h7H,2-4H2,1H3,(H,6,8)","LEICDYOVJNQLTN-UHFFFAOYSA-N" +"2383","NCCOCCOCCOCCC(=O)NCCCO","[R1]OCCCNC(=O)CCOCCOCCOCCN[R2]","278.349","278.184171932","-2.24","19","0","6","3","14","103.04","C12H26N2O5","InChI=1S/C12H26N2O5/c13-3-7-18-9-11-19-10-8-17-6-2-12(16)14-4-1-5-15/h15H,1-11,13H2,(H,14,16)","AUGFTRLKMWFBOT-UHFFFAOYSA-N" +"2384","NCCCCC(=O)NCCCO","[R1]OCCCNC(=O)CCCCN[R2]","174.244","174.136827816","-1.08","12","0","3","3","7","75.35","C8H18N2O2","InChI=1S/C8H18N2O2/c9-5-2-1-4-8(12)10-6-3-7-11/h11H,1-7,9H2,(H,10,12)","LOWGEDWNPAIOHE-UHFFFAOYSA-N" +"2385","O=CCCCCCN1C=C(CO)N=N1","[R1]OCC1=CN(N=N1)CCCCCC(=O)[R2]","197.238","197.11642672","-0.72","14","1","5","1","7","68.01","C9H15N3O2","InChI=1S/C9H15N3O2/c13-6-4-2-1-3-5-12-7-9(8-14)10-11-12/h6-7,14H,1-5,8H2","DKVSHQPCLULJQW-UHFFFAOYSA-N" +"2386","CCCCCNC(=O)CO","[R1]OCC(=O)NCCCCC[R2]","145.202","145.11027872","0.68","10","0","2","2","5","49.33","C7H15NO2","InChI=1S/C7H15NO2/c1-2-3-4-5-8-7(10)6-9/h9H,2-6H2,1H3,(H,8,10)","BOELJSPAIXVQPX-UHFFFAOYSA-N" +"2387","CCCCCCCCCCNC(C)=O","CCCCCCCCCCNC(=O)C","199.338","199.19361442","4.04","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-4-5-6-7-8-9-10-11-13-12(2)14/h3-11H2,1-2H3,(H,13,14)","DXFXMYYJKFIEGI-UHFFFAOYSA-N" +"2388","CCCNC(C)=O","[R1]N(CCC[R2])C(=O)C","101.149","101.084063972","0.43","7","0","1","1","2","29.1","C5H11NO","InChI=1S/C5H11NO/c1-3-4-6-5(2)7/h3-4H2,1-2H3,(H,6,7)","IHPHPGLJYCDONF-UHFFFAOYSA-N" +"2389","CCOCCOCCNC(C)=O","[R1]N(CCOCCOCC[R2])C(=O)C","175.228","175.120843404","-0.39","12","0","3","1","7","47.56","C8H17NO3","InChI=1S/C8H17NO3/c1-3-11-6-7-12-5-4-9-8(2)10/h3-7H2,1-2H3,(H,9,10)","XENYNHWLGLZAAS-UHFFFAOYSA-N" +"2390","CCCOCCOCCOCCOCCC","[R1]CCCOCCOCCOCCOCCC[R2]","234.336","234.183109312","1.42","16","0","4","0","13","36.92","C12H26O4","InChI=1S/C12H26O4/c1-3-5-13-7-9-15-11-12-16-10-8-14-6-4-2/h3-12H2,1-2H3","DSPIZZQMSHIZLS-UHFFFAOYSA-N" +"2391","CCCOCCOCCOCCOCCOCCC","[R1]CCCOCCOCCOCCOCCOCCC[R2]","278.389","278.20932406","1.28","19","0","5","0","16","46.15","C14H30O5","InChI=1S/C14H30O5/c1-3-5-15-7-9-17-11-13-19-14-12-18-10-8-16-6-4-2/h3-14H2,1-2H3","POPQOOKGONERGS-UHFFFAOYSA-N" +"2392","CCCOCCOCCOCCOCCOCCOCCC","[R1]CCCOCCOCCOCCOCCOCCOCCC[R2]","322.442","322.235538808","1.13","22","0","6","0","19","55.38","C16H34O6","InChI=1S/C16H34O6/c1-3-5-17-7-9-19-11-13-21-15-16-22-14-12-20-10-8-18-6-4-2/h3-16H2,1-2H3","FYDRXOORGWZION-UHFFFAOYSA-N" +"2393","CCCOCCOCCOCCOCCOCCOCCOCCC","[R1]CCCOCCOCCOCCOCCOCCOCCOCCC[R2]","366.495","366.261753556","0.98","25","0","7","0","22","64.61","C18H38O7","InChI=1S/C18H38O7/c1-3-5-19-7-9-21-11-13-23-15-17-25-18-16-24-14-12-22-10-8-20-6-4-2/h3-18H2,1-2H3","KHQJNEJLVXQVAK-UHFFFAOYSA-N" +"2394","COCCNC(=O)C/C=N/OCC(=O)NCCOCCOC","[R1]COCCOCCNC(=O)CO/N=C/CC(=O)NCCOC[R2]","319.358","319.17433552","-1.34","22","0","7","2","14","107.48","C13H25N3O6","InChI=1S/C13H25N3O6/c1-19-7-5-14-12(17)3-4-16-22-11-13(18)15-6-8-21-10-9-20-2/h4H,3,5-11H2,1-2H3,(H,14,17)(H,15,18)/b16-4+","POWWBPITCNTAQX-AYSLTRBKSA-N" +"2395","CO/N=C/CN","[R1]NC/C=N/OC[R2]","88.11","88.063662876","-0.6","6","0","3","1","2","47.61","C3H8N2O","InChI=1S/C3H8N2O/c1-6-5-3-2-4/h3H,2,4H2,1H3/b5-3+","MZPFDEKDPJUGHH-HWKANZROSA-N" +"2396","CC(=O)NCCNCC=O","[R1]CC(=O)NCCNCC(=O)[R2]","144.174","144.089877624","-1.36","10","0","3","2","5","58.2","C6H12N2O2","InChI=1S/C6H12N2O2/c1-6(10)8-3-2-7-4-5-9/h5,7H,2-4H2,1H3,(H,8,10)","JSEFKNGILOORSK-UHFFFAOYSA-N" +"2397","CC(=O)NCCCNCC=O","[R1]CC(=O)NCCCNCC(=O)[R2]","158.201","158.105527688","-1","11","0","3","2","6","58.2","C7H14N2O2","InChI=1S/C7H14N2O2/c1-7(11)9-4-2-3-8-5-6-10/h6,8H,2-5H2,1H3,(H,9,11)","FSQXHXQXZJAHFJ-UHFFFAOYSA-N" +"2398","CC(=O)NCCCCNCC=O","[R1]CC(=O)NCCCCNCC(=O)[R2]","172.228","172.121177752","-0.64","12","0","3","2","7","58.2","C8H16N2O2","InChI=1S/C8H16N2O2/c1-8(12)10-5-3-2-4-9-6-7-11/h7,9H,2-6H2,1H3,(H,10,12)","XBDJRKIIRSIIGL-UHFFFAOYSA-N" +"2399","CC(=O)NCCCCCCNCC=O","[R1]CC(=O)NCCCCCCNCC(=O)[R2]","200.282","200.15247788","0.07","14","0","3","2","9","58.2","C10H20N2O2","InChI=1S/C10H20N2O2/c1-10(14)12-7-5-3-2-4-6-11-8-9-13/h9,11H,2-8H2,1H3,(H,12,14)","ZVMNOFACOXJDCG-UHFFFAOYSA-N" +"2400","CC(=O)NCCOCCNCC=O","[R1]CC(=O)NCCOCCNCC(=O)[R2]","188.227","188.116092372","-1.51","13","0","4","2","8","67.43","C8H16N2O3","InChI=1S/C8H16N2O3/c1-8(12)10-4-7-13-6-3-9-2-5-11/h5,9H,2-4,6-7H2,1H3,(H,10,12)","INLVXBIYIBHXHS-UHFFFAOYSA-N" +"2401","CC(=O)NCCOCCOCCNCC=O","[R1]CC(=O)NCCOCCOCCNCC(=O)[R2]","232.28","232.14230712","-1.65","16","0","5","2","11","76.66","C10H20N2O4","InChI=1S/C10H20N2O4/c1-10(14)12-4-7-16-9-8-15-6-3-11-2-5-13/h5,11H,2-4,6-9H2,1H3,(H,12,14)","JPFGNKQAXBBBLI-UHFFFAOYSA-N" +"2402","CC(=O)NCCOCCOCCOCCNCC=O","[R1]CC(=O)NCCOCCOCCOCCNCC(=O)[R2]","276.333","276.168521868","-1.8","19","0","6","2","14","85.89","C12H24N2O5","InChI=1S/C12H24N2O5/c1-12(16)14-4-7-18-9-11-19-10-8-17-6-3-13-2-5-15/h5,13H,2-4,6-11H2,1H3,(H,14,16)","XWLXBKPYPMXFIE-UHFFFAOYSA-N" +"2403","CC(=O)NCCOCCOCCOCCOCCNCC=O","[R1]CC(=O)NCCOCCOCCOCCOCCNCC(=O)[R2]","320.386","320.194736616","-1.95","22","0","7","2","17","95.12","C14H28N2O6","InChI=1S/C14H28N2O6/c1-14(18)16-4-7-20-9-11-22-13-12-21-10-8-19-6-3-15-2-5-17/h5,15H,2-4,6-13H2,1H3,(H,16,18)","LBAMACREIZCWSM-UHFFFAOYSA-N" +"2404","CC(=O)NCCOCCOCCNC(=O)CO","[R1]CC(=O)NCCOCCOCCNC(=O)CO[R2]","248.279","248.13722174","-2.09","17","0","5","3","10","96.89","C10H20N2O5","InChI=1S/C10H20N2O5/c1-9(14)11-2-4-16-6-7-17-5-3-12-10(15)8-13/h13H,2-8H2,1H3,(H,11,14)(H,12,15)","HKLIZKDEFQVCMP-UHFFFAOYSA-N" +"2405","O=CCNCC=O","[R1]C(=O)CNCC(=O)[R2]","101.105","101.047678464","-1.14","7","0","3","1","4","46.17","C4H7NO2","InChI=1S/C4H7NO2/c6-3-1-5-2-4-7/h3-5H,1-2H2","GTTKBWOPWPYBST-UHFFFAOYSA-N" +"2406","O=CCCNCC=O","[R1]C(=O)CCNCC(=O)[R2]","115.132","115.063328528","-1.24","8","0","3","1","5","46.17","C5H9NO2","InChI=1S/C5H9NO2/c7-4-1-2-6-3-5-8/h4-6H,1-3H2","HZZVLDSDQJERQJ-UHFFFAOYSA-N" +"2407","O=CCCCNCC=O","[R1]C(=O)CCCNCC(=O)[R2]","129.159","129.078978592","-0.88","9","0","3","1","6","46.17","C6H11NO2","InChI=1S/C6H11NO2/c8-5-2-1-3-7-4-6-9/h5-7H,1-4H2","DDGNFLMUUMRQQX-UHFFFAOYSA-N" +"2408","O=CCCCCNCC=O","[R1]C(=O)CCCCNCC(=O)[R2]","143.186","143.094628656","-0.53","10","0","3","1","7","46.17","C7H13NO2","InChI=1S/C7H13NO2/c9-6-3-1-2-4-8-5-7-10/h6-8H,1-5H2","IYKJUCGEOVYZFK-UHFFFAOYSA-N" +"2409","O=CCCCCCNCC=O","[R1]C(=O)CCCCCNCC(=O)[R2]","157.213","157.11027872","-0.17","11","0","3","1","8","46.17","C8H15NO2","InChI=1S/C8H15NO2/c10-7-4-2-1-3-5-9-6-8-11/h7-9H,1-6H2","GZOPGGHQXWPKFX-UHFFFAOYSA-N" +"2410","O=CCCCCCCNCC=O","[R1]C(=O)CCCCCCNCC(=O)[R2]","171.24","171.125928784","0.37","12","0","3","1","9","46.17","C9H17NO2","InChI=1S/C9H17NO2/c11-8-5-3-1-2-4-6-10-7-9-12/h8-10H,1-7H2","FCWDRRINYYNHTL-UHFFFAOYSA-N" +"2411","O=CCCCCCCCNCC=O","[R1]C(=O)CCCCCCCNCC(=O)[R2]","185.267","185.141578848","0.91","13","0","3","1","10","46.17","C10H19NO2","InChI=1S/C10H19NO2/c12-9-6-4-2-1-3-5-7-11-8-10-13/h9-11H,1-8H2","AQLBMKDUHQOICH-UHFFFAOYSA-N" +"2412","O=CCCCCCCCCNCC=O","[R1]C(=O)CCCCCCCCNCC(=O)[R2]","199.294","199.157228912","1.46","14","0","3","1","11","46.17","C11H21NO2","InChI=1S/C11H21NO2/c13-10-7-5-3-1-2-4-6-8-12-9-11-14/h10-12H,1-9H2","OOVRTACWELHCMM-UHFFFAOYSA-N" +"2413","O=CCCCCCCCCCNCC=O","[R1]C(=O)CCCCCCCCCNCC(=O)[R2]","213.321","213.172878976","2","15","0","3","1","12","46.17","C12H23NO2","InChI=1S/C12H23NO2/c14-11-8-6-4-2-1-3-5-7-9-13-10-12-15/h11-13H,1-10H2","YENDJQAZIMXKCR-UHFFFAOYSA-N" +"2414","O=CCCCCCCCCCCNCC=O","[R1]C(=O)CCCCCCCCCCNCC(=O)[R2]","227.348","227.18852904","2.54","16","0","3","1","13","46.17","C13H25NO2","InChI=1S/C13H25NO2/c15-12-9-7-5-3-1-2-4-6-8-10-14-11-13-16/h12-14H,1-11H2","BYRDMWRHPIDNIG-UHFFFAOYSA-N" +"2415","O=CCCCCCCCCCCCNCC=O","[R1]C(=O)CCCCCCCCCCCNCC(=O)[R2]","241.375","241.204179104","3.08","17","0","3","1","14","46.17","C14H27NO2","InChI=1S/C14H27NO2/c16-13-10-8-6-4-2-1-3-5-7-9-11-15-12-14-17/h13-15H,1-12H2","BCXRGEUXWCMIBH-UHFFFAOYSA-N" +"2416","O=CCCCCCCCCCCCCNCC=O","[R1]C(=O)CCCCCCCCCCCCNCC(=O)[R2]","255.402","255.219829168","3.62","18","0","3","1","15","46.17","C15H29NO2","InChI=1S/C15H29NO2/c17-14-11-9-7-5-3-1-2-4-6-8-10-12-16-13-15-18/h14-16H,1-13H2","BYTPBGORTSWBTR-UHFFFAOYSA-N" +"2417","CC1=CN(CCOCCOCCOCCNC(=O)CO)N=N1","[R1]CC1=CN(N=N1)CCOCCOCCOCCNC(=O)CO[R2]","316.358","316.174669868","-1.76","22","1","8","2","13","107.73","C13H24N4O5","InChI=1S/C13H24N4O5/c1-12-10-17(16-15-12)3-5-21-7-9-22-8-6-20-4-2-14-13(19)11-18/h10,18H,2-9,11H2,1H3,(H,14,19)","KGKSHXSGSDNJEZ-UHFFFAOYSA-N" +"2418","O=CCCCCC1=CN(CCOCCOCCOCCNC(=O)CO)N=N1","[R1]C(=O)CCCCC1=CN(N=N1)CCOCCOCCOCCNC(=O)CO[R2]","386.449","386.21653468","-1.72","27","1","9","2","18","124.8","C17H30N4O6","InChI=1S/C17H30N4O6/c22-7-3-1-2-4-16-14-21(20-19-16)6-9-26-11-13-27-12-10-25-8-5-18-17(24)15-23/h7,14,23H,1-6,8-13,15H2,(H,18,24)","GKPXBVSSFSHTCV-UHFFFAOYSA-N" +"2419","CC(=O)NCCOCCOCCOCCN1C=C(CO)N=N1","[R1]CC(=O)NCCOCCOCCOCCN1C=C(N=N1)CO[R2]","316.358","316.174669868","-2.36","22","1","8","2","13","107.73","C13H24N4O5","InChI=1S/C13H24N4O5/c1-12(19)14-2-4-20-6-8-22-9-7-21-5-3-17-10-13(11-18)15-16-17/h10,18H,2-9,11H2,1H3,(H,14,19)","JSLRGDIVQICXOB-UHFFFAOYSA-N" +"2420","CCCCCOCCCCCOCCCCCC=O","[R1]C(=O)CCCCCOCCCCCOCCCCC[R2]","272.429","272.235144884","3.3","19","0","3","0","16","35.53","C16H32O3","InChI=1S/C16H32O3/c1-2-3-8-13-18-15-10-6-11-16-19-14-9-5-4-7-12-17/h12H,2-11,13-16H2,1H3","GQIFADRETCZLFS-UHFFFAOYSA-N" +"2421","O=CCN1CCNCC1","[R1]C(=O)CN1CCN(CC1)[R2]","128.175","128.094963004","-0.86","9","1","3","1","2","32.34","C6H12N2O","InChI=1S/C6H12N2O/c9-6-5-8-3-1-7-2-4-8/h6-7H,1-5H2","GVFJYCZQRILOMX-UHFFFAOYSA-N" +"2422","O=CCN1CCCCC1","[R1]C(=O)CN1CCC(CC1)[R2]","127.187","127.099714036","0.64","9","1","2","0","2","20.31","C7H13NO","InChI=1S/C7H13NO/c9-7-6-8-4-2-1-3-5-8/h7H,1-6H2","ZMQKVTSIRCJPOE-UHFFFAOYSA-N" +"2423","CCCCOCCOCCOCCNC=O","[R1]C(=O)NCCOCCOCCOCCCC[R2]","233.308","233.162708216","0.95","16","0","4","1","13","56.79","C11H23NO4","InChI=1S/C11H23NO4/c1-2-3-5-14-7-9-16-10-8-15-6-4-12-11-13/h11H,2-10H2,1H3,(H,12,13)","URYJYKDYYHXLIQ-UHFFFAOYSA-N" +"2424","CCCCOCCCCCOCCCCCCNC=O","[R1]C(=O)NCCCCCCOCCCCCOCCCC[R2]","287.444","287.246043916","3.6","20","0","3","1","17","47.56","C16H33NO3","InChI=1S/C16H33NO3/c1-2-3-12-19-14-9-6-10-15-20-13-8-5-4-7-11-17-16-18/h16H,2-15H2,1H3,(H,17,18)","FXHTVHGSYQJZMP-UHFFFAOYSA-N" +"2425","CCCCOCCCCOCCCCC(=O)NC","[R1]CNC(=O)CCCCOCCCCOCCCC[R2]","259.39","259.214743788","1.86","18","0","3","1","13","47.56","C14H29NO3","InChI=1S/C14H29NO3/c1-3-4-10-17-12-7-8-13-18-11-6-5-9-14(16)15-2/h3-13H2,1-2H3,(H,15,16)","HIQRBJKWSDRMAT-UHFFFAOYSA-N" +"2426","CCOCCOCCOCCCCC(=O)NC","[R1]CNC(=O)CCCCOCCOCCOCC[R2]","247.335","247.17835828","0.11","17","0","4","1","12","56.79","C12H25NO4","InChI=1S/C12H25NO4/c1-3-15-8-9-17-11-10-16-7-5-4-6-12(14)13-2/h3-11H2,1-2H3,(H,13,14)","FRTLDICDPVNTKU-UHFFFAOYSA-N" +"2427","CCNC(=O)COC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCC(=O)NCC[R2]","207.273","207.125928784","2.4","15","1","2","1","5","38.33","C12H17NO2","InChI=1S/C12H17NO2/c1-3-10-5-7-11(8-6-10)15-9-12(14)13-4-2/h5-8H,3-4,9H2,1-2H3,(H,13,14)","RQOHJCMOXBDSST-UHFFFAOYSA-N" +"2428","CCNC(=O)CCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCC(=O)NCC[R2]","235.327","235.157228912","2.66","17","1","2","1","7","38.33","C14H21NO2","InChI=1S/C14H21NO2/c1-3-12-7-9-13(10-8-12)17-11-5-6-14(16)15-4-2/h7-10H,3-6,11H2,1-2H3,(H,15,16)","ZDGXRZOZOHDGCK-UHFFFAOYSA-N" +"2429","CCNC(=O)CCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)NCC[R2]","249.354","249.172878976","3.02","18","1","2","1","8","38.33","C15H23NO2","InChI=1S/C15H23NO2/c1-3-13-8-10-14(11-9-13)18-12-6-5-7-15(17)16-4-2/h8-11H,3-7,12H2,1-2H3,(H,16,17)","CYLOPVRXLDTRSX-UHFFFAOYSA-N" +"2430","CCNC(=O)CCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCC(=O)NCC[R2]","263.381","263.18852904","3.38","19","1","2","1","9","38.33","C16H25NO2","InChI=1S/C16H25NO2/c1-3-14-9-11-15(12-10-14)19-13-7-5-6-8-16(18)17-4-2/h9-12H,3-8,13H2,1-2H3,(H,17,18)","NPTDHICLFUMWIV-UHFFFAOYSA-N" +"2431","CCNC(=O)CCCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCCC(=O)NCC[R2]","277.408","277.204179104","3.92","20","1","2","1","10","38.33","C17H27NO2","InChI=1S/C17H27NO2/c1-3-15-10-12-16(13-11-15)20-14-8-6-5-7-9-17(19)18-4-2/h10-13H,3-9,14H2,1-2H3,(H,18,19)","YZMWPHALANRYPE-UHFFFAOYSA-N" +"2432","CCCNC(=O)COC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCC(=O)NCCC[R2]","221.3","221.141578848","2.93","16","1","2","1","6","38.33","C13H19NO2","InChI=1S/C13H19NO2/c1-3-9-14-13(15)10-16-12-7-5-11(4-2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)","ROUOMULPPZVFOR-UHFFFAOYSA-N" +"2433","CCCNC(=O)CCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCC(=O)NCCC[R2]","249.354","249.172878976","3.19","18","1","2","1","8","38.33","C15H23NO2","InChI=1S/C15H23NO2/c1-3-11-16-15(17)6-5-12-18-14-9-7-13(4-2)8-10-14/h7-10H,3-6,11-12H2,1-2H3,(H,16,17)","NMNBUTIKUWMWTO-UHFFFAOYSA-N" +"2434","CCCNC(=O)CCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)NCCC[R2]","263.381","263.18852904","3.55","19","1","2","1","9","38.33","C16H25NO2","InChI=1S/C16H25NO2/c1-3-12-17-16(18)7-5-6-13-19-15-10-8-14(4-2)9-11-15/h8-11H,3-7,12-13H2,1-2H3,(H,17,18)","VDEJBNLREHZPIP-UHFFFAOYSA-N" +"2435","CCCNC(=O)CCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCC(=O)NCCC[R2]","277.408","277.204179104","3.9","20","1","2","1","10","38.33","C17H27NO2","InChI=1S/C17H27NO2/c1-3-13-18-17(19)8-6-5-7-14-20-16-11-9-15(4-2)10-12-16/h9-12H,3-8,13-14H2,1-2H3,(H,18,19)","FUUQTCLRQOSPNI-UHFFFAOYSA-N" +"2436","CCCNC(=O)CCCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCCC(=O)NCCC[R2]","291.435","291.219829168","4.45","21","1","2","1","11","38.33","C18H29NO2","InChI=1S/C18H29NO2/c1-3-14-19-18(20)9-7-5-6-8-15-21-17-12-10-16(4-2)11-13-17/h10-13H,3-9,14-15H2,1-2H3,(H,19,20)","IEJCCPBMSFFTBL-UHFFFAOYSA-N" +"2437","CCCCNC(=O)COC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCC(=O)NCCCC[R2]","235.327","235.157228912","3.29","17","1","2","1","7","38.33","C14H21NO2","InChI=1S/C14H21NO2/c1-3-5-10-15-14(16)11-17-13-8-6-12(4-2)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,15,16)","LHCUTYBCXIWEPQ-UHFFFAOYSA-N" +"2438","CCCCNC(=O)CCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCC(=O)NCCCC[R2]","263.381","263.18852904","3.55","19","1","2","1","9","38.33","C16H25NO2","InChI=1S/C16H25NO2/c1-3-5-12-17-16(18)7-6-13-19-15-10-8-14(4-2)9-11-15/h8-11H,3-7,12-13H2,1-2H3,(H,17,18)","XSHFNCQAEIEZPG-UHFFFAOYSA-N" +"2439","CCCCNC(=O)CCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)NCCCC[R2]","277.408","277.204179104","3.9","20","1","2","1","10","38.33","C17H27NO2","InChI=1S/C17H27NO2/c1-3-5-13-18-17(19)8-6-7-14-20-16-11-9-15(4-2)10-12-16/h9-12H,3-8,13-14H2,1-2H3,(H,18,19)","BNAMWEGQTOVNMV-UHFFFAOYSA-N" +"2440","CCCCNC(=O)CCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCC(=O)NCCCC[R2]","291.435","291.219829168","4.26","21","1","2","1","11","38.33","C18H29NO2","InChI=1S/C18H29NO2/c1-3-5-14-19-18(20)9-7-6-8-15-21-17-12-10-16(4-2)11-13-17/h10-13H,3-9,14-15H2,1-2H3,(H,19,20)","QFLUAKKURCIBAC-UHFFFAOYSA-N" +"2441","CCCCNC(=O)CCCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCCC(=O)NCCCC[R2]","305.462","305.235479232","4.8","22","1","2","1","12","38.33","C19H31NO2","InChI=1S/C19H31NO2/c1-3-5-15-20-19(21)10-8-6-7-9-16-22-18-13-11-17(4-2)12-14-18/h11-14H,3-10,15-16H2,1-2H3,(H,20,21)","SWGQANZAJMOYKU-UHFFFAOYSA-N" +"2442","CCCCCNC(=O)COC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCC(=O)NCCCCC[R2]","249.354","249.172878976","3.83","18","1","2","1","8","38.33","C15H23NO2","InChI=1S/C15H23NO2/c1-3-5-6-11-16-15(17)12-18-14-9-7-13(4-2)8-10-14/h7-10H,3-6,11-12H2,1-2H3,(H,16,17)","FAXRYDUKVDCQBN-UHFFFAOYSA-N" +"2443","CCCCCNC(=O)CCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCC(=O)NCCCCC[R2]","277.408","277.204179104","4.09","20","1","2","1","10","38.33","C17H27NO2","InChI=1S/C17H27NO2/c1-3-5-6-13-18-17(19)8-7-14-20-16-11-9-15(4-2)10-12-16/h9-12H,3-8,13-14H2,1-2H3,(H,18,19)","VPDIZMSPRNEHSK-UHFFFAOYSA-N" +"2444","CCCCCNC(=O)CCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)NCCCCC[R2]","291.435","291.219829168","4.45","21","1","2","1","11","38.33","C18H29NO2","InChI=1S/C18H29NO2/c1-3-5-7-14-19-18(20)9-6-8-15-21-17-12-10-16(4-2)11-13-17/h10-13H,3-9,14-15H2,1-2H3,(H,19,20)","KOLDWUOXTOIYTE-UHFFFAOYSA-N" +"2445","CCCCCNC(=O)CCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCC(=O)NCCCCC[R2]","305.462","305.235479232","4.8","22","1","2","1","12","38.33","C19H31NO2","InChI=1S/C19H31NO2/c1-3-5-8-15-20-19(21)10-7-6-9-16-22-18-13-11-17(4-2)12-14-18/h11-14H,3-10,15-16H2,1-2H3,(H,20,21)","HDPXAWFQLLVWPQ-UHFFFAOYSA-N" +"2446","CCCCCNC(=O)CCCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCCC(=O)NCCCCC[R2]","319.489","319.251129296","5.34","23","1","2","1","13","38.33","C20H33NO2","InChI=1S/C20H33NO2/c1-3-5-9-16-21-20(22)11-8-6-7-10-17-23-19-14-12-18(4-2)13-15-19/h12-15H,3-11,16-17H2,1-2H3,(H,21,22)","XRJQMWHVEIKQHO-UHFFFAOYSA-N" +"2447","CCCCCCNC(=O)COC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCC(=O)NCCCCCC[R2]","263.381","263.18852904","4.37","19","1","2","1","9","38.33","C16H25NO2","InChI=1S/C16H25NO2/c1-3-5-6-7-12-17-16(18)13-19-15-10-8-14(4-2)9-11-15/h8-11H,3-7,12-13H2,1-2H3,(H,17,18)","SPZYUVUYFCYGDV-UHFFFAOYSA-N" +"2448","CCCCCCNC(=O)CCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCC(=O)NCCCCCC[R2]","291.435","291.219829168","4.63","21","1","2","1","11","38.33","C18H29NO2","InChI=1S/C18H29NO2/c1-3-5-6-7-14-19-18(20)9-8-15-21-17-12-10-16(4-2)11-13-17/h10-13H,3-9,14-15H2,1-2H3,(H,19,20)","FPMQCEATOQBMJX-UHFFFAOYSA-N" +"2449","CCCCCCNC(=O)CCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)NCCCCCC[R2]","305.462","305.235479232","4.99","22","1","2","1","12","38.33","C19H31NO2","InChI=1S/C19H31NO2/c1-3-5-6-8-15-20-19(21)10-7-9-16-22-18-13-11-17(4-2)12-14-18/h11-14H,3-10,15-16H2,1-2H3,(H,20,21)","DWOKTOABSOKEIJ-UHFFFAOYSA-N" +"2450","CCCCCCNC(=O)CCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCC(=O)NCCCCCC[R2]","319.489","319.251129296","5.34","23","1","2","1","13","38.33","C20H33NO2","InChI=1S/C20H33NO2/c1-3-5-6-9-16-21-20(22)11-8-7-10-17-23-19-14-12-18(4-2)13-15-19/h12-15H,3-11,16-17H2,1-2H3,(H,21,22)","WAHMTVPWKFOVHU-UHFFFAOYSA-N" +"2451","CCCCCCNC(=O)CCCCCCOC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCCCC(=O)NCCCCCC[R2]","333.516","333.26677936","5.89","24","1","2","1","14","38.33","C21H35NO2","InChI=1S/C21H35NO2/c1-3-5-6-10-17-22-21(23)12-9-7-8-11-18-24-20-15-13-19(4-2)14-16-20/h13-16H,3-12,17-18H2,1-2H3,(H,22,23)","AFCCVLYRMCERRK-UHFFFAOYSA-N" +"2452","CCC1=CC=C(OCCCCC(=O)N2CCNCC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCN(CC2)[R2]","290.407","290.199428072","2.18","21","2","3","1","7","41.57","C17H26N2O2","InChI=1S/C17H26N2O2/c1-2-15-6-8-16(9-7-15)21-14-4-3-5-17(20)19-12-10-18-11-13-19/h6-9,18H,2-5,10-14H2,1H3","KAALETNYRFSUEP-UHFFFAOYSA-N" +"2453","CCC1=CC=C(OCCCCC(=O)N2CCC(N3CCNCC3)CC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCC(CC2)N3CCN(CC3)[R2]","373.541","373.27292736","2.77","27","3","4","1","8","44.81","C22H35N3O2","InChI=1S/C22H35N3O2/c1-2-19-6-8-21(9-7-19)27-18-4-3-5-22(26)25-14-10-20(11-15-25)24-16-12-23-13-17-24/h6-9,20,23H,2-5,10-18H2,1H3","DSRJRSFOCWJLCJ-UHFFFAOYSA-N" +"2454","CCC1=CC=C(OCCCCC(=O)N2CCC(CN3CCNCC3)CC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCC(CC2)CN3CCN(CC3)[R2]","387.568","387.288577424","2.96","28","3","4","1","9","44.81","C23H37N3O2","InChI=1S/C23H37N3O2/c1-2-20-6-8-22(9-7-20)28-18-4-3-5-23(27)26-14-10-21(11-15-26)19-25-16-12-24-13-17-25/h6-9,21,24H,2-5,10-19H2,1H3","GIAXECWDRGSBLX-UHFFFAOYSA-N" +"2455","CCC1=CC=C(OCCCCC(=O)N2CC(N3CCNCC3)C2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CC(C2)N3CCN(CC3)[R2]","345.487","345.241627232","2.06","25","3","4","1","8","44.81","C20H31N3O2","InChI=1S/C20H31N3O2/c1-2-17-6-8-19(9-7-17)25-14-4-3-5-20(24)23-15-18(16-23)22-12-10-21-11-13-22/h6-9,18,21H,2-5,10-16H2,1H3","PBZGPSXSEGHQLS-UHFFFAOYSA-N" +"2456","CCC1=CC=C(OCCCCC(=O)N2CC(CN3CCNCC3)C2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CC(C2)CN3CCN(CC3)[R2]","359.514","359.257277296","2.25","26","3","4","1","9","44.81","C21H33N3O2","InChI=1S/C21H33N3O2/c1-2-18-6-8-20(9-7-18)26-14-4-3-5-21(25)24-16-19(17-24)15-23-12-10-22-11-13-23/h6-9,19,22H,2-5,10-17H2,1H3","YRRVGILIYAIXES-UHFFFAOYSA-N" +"2457","CCC1=CC=C(OCCCCC(=O)N2CCN(C3CCNCC3)CC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCN(CC2)C3CCN(CC3)[R2]","373.541","373.27292736","2.77","27","3","4","1","8","44.81","C22H35N3O2","InChI=1S/C22H35N3O2/c1-2-19-6-8-21(9-7-19)27-18-4-3-5-22(26)25-16-14-24(15-17-25)20-10-12-23-13-11-20/h6-9,20,23H,2-5,10-18H2,1H3","PRQDRUHODDDBFY-UHFFFAOYSA-N" +"2458","CCC1=CC=C(OCCCCC(=O)N2CCN(CC3CCNCC3)CC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCN(CC2)CC3CCN(CC3)[R2]","387.568","387.288577424","2.96","28","3","4","1","9","44.81","C23H37N3O2","InChI=1S/C23H37N3O2/c1-2-20-6-8-22(9-7-20)28-18-4-3-5-23(27)26-16-14-25(15-17-26)19-21-10-12-24-13-11-21/h6-9,21,24H,2-5,10-19H2,1H3","UJLAIJMUJITJHY-UHFFFAOYSA-N" +"2459","CCC1=CC=C(OCCCCC(=O)N2CCN(C3CNC3)CC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCN(CC2)C3CN(C3)[R2]","345.487","345.241627232","2.06","25","3","4","1","8","44.81","C20H31N3O2","InChI=1S/C20H31N3O2/c1-2-17-6-8-19(9-7-17)25-14-4-3-5-20(24)23-12-10-22(11-13-23)18-15-21-16-18/h6-9,18,21H,2-5,10-16H2,1H3","QBOGHPSMMKSVHH-UHFFFAOYSA-N" +"2460","CCC1=CC=C(OCCCCC(=O)N2CCN(CC3CNC3)CC2)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)N2CCN(CC2)CC3CN(C3)[R2]","359.514","359.257277296","2.25","26","3","4","1","9","44.81","C21H33N3O2","InChI=1S/C21H33N3O2/c1-2-18-6-8-20(9-7-18)26-14-4-3-5-21(25)24-12-10-23(11-13-24)17-19-15-22-16-19/h6-9,19,22H,2-5,10-17H2,1H3","WOHFPKKORLBZDR-UHFFFAOYSA-N" +"2461","CCC1=CC=C(OCCCCC(=O)NCCCCCCN)C=C1","[R1]CCC1=CC=C(C=C1)OCCCCC(=O)NCCCCCCN[R2]","320.477","320.246378264","3.14","23","1","3","2","13","64.35","C19H32N2O2","InChI=1S/C19H32N2O2/c1-2-17-10-12-18(13-11-17)23-16-8-5-9-19(22)21-15-7-4-3-6-14-20/h10-13H,2-9,14-16,20H2,1H3,(H,21,22)","SVCVBVMXHQPYHY-UHFFFAOYSA-N" +"2462","CCOCCOCCOCCOCCOCCOC1=CC=CC(C)=C1","[R1]CC1=CC(=CC=C1)OCCOCCOCCOCCOCCOCC[R2]","356.459","356.219888744","1.89","25","1","6","0","17","55.38","C19H32O6","InChI=1S/C19H32O6/c1-3-20-7-8-21-9-10-22-11-12-23-13-14-24-15-16-25-19-6-4-5-18(2)17-19/h4-6,17H,3,7-16H2,1-2H3","QBWNPPNJOTWLNE-UHFFFAOYSA-N" +"2463","CCCCCCCCCCCCC","[R1]CCCCCCCCCCCCC[R2]","184.367","184.219100896","7.26","13","0","0","0","10","0","C13H28","InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3","IIYFAKIEWZDVMP-UHFFFAOYSA-N" +"2464","CCCCCCCCCCCCCC","[R1]CCCCCCCCCCCCCC[R2]","198.394","198.23475096","7.8","14","0","0","0","11","0","C14H30","InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","BGHCVCJVXZWKCC-UHFFFAOYSA-N" +"2465","CCCCCCCCCCCCCCC","[R1]CCCCCCCCCCCCCCC[R2]","212.421","212.250401024","8.34","15","0","0","0","12","0","C15H32","InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3","YCOZIPAWZNQLMR-UHFFFAOYSA-N" +"2466","CCCCN1CCN(C)CC1","[R1]CCCCN1CCN(CC1)C[R2]","156.273","156.16264864","1.33","11","1","2","0","3","6.48","C9H20N2","InChI=1S/C9H20N2/c1-3-4-5-11-8-6-10(2)7-9-11/h3-9H2,1-2H3","PKDQMOKKIZEPQO-UHFFFAOYSA-N" +"2467","CCCCCN1CCN(C)CC1","[R1]CCCCCN1CCN(CC1)C[R2]","170.3","170.178298704","1.87","12","1","2","0","4","6.48","C10H22N2","InChI=1S/C10H22N2/c1-3-4-5-6-12-9-7-11(2)8-10-12/h3-10H2,1-2H3","LRDLXMIUTUKOGZ-UHFFFAOYSA-N" +"2468","CCCCCCN1CCN(C)CC1","[R1]CCCCCCN1CCN(CC1)C[R2]","184.327","184.193948768","2.41","13","1","2","0","5","6.48","C11H24N2","InChI=1S/C11H24N2/c1-3-4-5-6-7-13-10-8-12(2)9-11-13/h3-11H2,1-2H3","XPLXSIRAGXMQFQ-UHFFFAOYSA-N" +"2469","CCCCCCCCCCCCCO","[R1]CCCCCCCCCCCCCO[R2]","200.366","200.214015516","5.67","14","0","1","1","11","20.23","C13H28O","InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3","XFRVVPUIAFSTFO-UHFFFAOYSA-N" +"2470","CCOCCOCCOCCN1C=CN=N1","[R1]C1=CN(N=N1)CCOCCOCCOCC[R2]","229.28","229.142641468","-0.45","16","1","6","0","10","58.4","C10H19N3O3","InChI=1S/C10H19N3O3/c1-2-14-7-8-16-10-9-15-6-5-13-4-3-11-12-13/h3-4H,2,5-10H2,1H3","CRESOGIXZLWTRJ-UHFFFAOYSA-N" +"2471","O=CC1CCN(C2CCNCC2)CC1","[R1]C(=O)C1CCN(CC1)C2CCN(CC2)[R2]","196.294","196.15756326","0.34","14","2","3","1","2","32.34","C11H20N2O","InChI=1S/C11H20N2O/c14-9-10-3-7-13(8-4-10)11-1-5-12-6-2-11/h9-12H,1-8H2","OPGZQHCSHVOYII-UHFFFAOYSA-N" +"2472","NCCOCCOCCOCCOCCOCCC=O","[R1]C(=O)CCOCCOCCOCCOCCOCCN[R2]","293.36","293.183837584","-2.02","20","0","7","1","17","89.24","C13H27NO6","InChI=1S/C13H27NO6/c14-2-5-17-7-9-19-11-13-20-12-10-18-8-6-16-4-1-3-15/h3H,1-2,4-14H2","IQNQZITVFHXIIL-UHFFFAOYSA-N" +"2473","CCC(=O)NCCN","[R1]CCC(=O)NCCN[R2]","116.164","116.094963004","-0.93","8","0","2","2","3","55.12","C5H12N2O","InChI=1S/C5H12N2O/c1-2-5(8)7-4-3-6/h2-4,6H2,1H3,(H,7,8)","SUYTZMWLZYCZEF-UHFFFAOYSA-N" +"2474","CCC(=O)NCCCN","[R1]CCC(=O)NCCCN[R2]","130.191","130.110613068","-0.57","9","0","2","2","4","55.12","C6H14N2O","InChI=1S/C6H14N2O/c1-2-6(9)8-5-3-4-7/h2-5,7H2,1H3,(H,8,9)","VWSZFEXMQSJLRA-UHFFFAOYSA-N" +"2475","CCC(=O)NCCCCN","[R1]CCC(=O)NCCCCN[R2]","144.218","144.126263132","-0.22","10","0","2","2","5","55.12","C7H16N2O","InChI=1S/C7H16N2O/c1-2-7(10)9-6-4-3-5-8/h2-6,8H2,1H3,(H,9,10)","RZMQKWFQBLCSSI-UHFFFAOYSA-N" +"2476","CCC(=O)NCCCCCN","[R1]CCC(=O)NCCCCCN[R2]","158.245","158.141913196","0.14","11","0","2","2","6","55.12","C8H18N2O","InChI=1S/C8H18N2O/c1-2-8(11)10-7-5-3-4-6-9/h2-7,9H2,1H3,(H,10,11)","GULFPQVLEMSVST-UHFFFAOYSA-N" +"2477","CCC(=O)NCCCCCCN","[R1]CCC(=O)NCCCCCCN[R2]","172.272","172.15756326","0.5","12","0","2","2","7","55.12","C9H20N2O","InChI=1S/C9H20N2O/c1-2-9(12)11-8-6-4-3-5-7-10/h2-8,10H2,1H3,(H,11,12)","CVCQQJGUCCMIBC-UHFFFAOYSA-N" +"2478","CCC(=O)NCCCCCCCN","[R1]CCC(=O)NCCCCCCCN[R2]","186.299","186.173213324","1.04","13","0","2","2","8","55.12","C10H22N2O","InChI=1S/C10H22N2O/c1-2-10(13)12-9-7-5-3-4-6-8-11/h2-9,11H2,1H3,(H,12,13)","KZBQLBQCFDEWTI-UHFFFAOYSA-N" +"2479","CCC(=O)NCCCCCCCCN","[R1]CCC(=O)NCCCCCCCCN[R2]","200.326","200.188863388","1.58","14","0","2","2","9","55.12","C11H24N2O","InChI=1S/C11H24N2O/c1-2-11(14)13-10-8-6-4-3-5-7-9-12/h2-10,12H2,1H3,(H,13,14)","JJYCVGUZFKNKBT-UHFFFAOYSA-N" +"2480","CCC(=O)NCCOCCN","[R1]CCC(=O)NCCOCCN[R2]","160.217","160.121177752","-1.08","11","0","3","2","6","64.35","C7H16N2O2","InChI=1S/C7H16N2O2/c1-2-7(10)9-4-6-11-5-3-8/h2-6,8H2,1H3,(H,9,10)","RDWHODFOKZFGKQ-UHFFFAOYSA-N" +"2481","CCC(=O)NCCOCCOCCN","[R1]CCC(=O)NCCOCCOCCN[R2]","204.27","204.1473925","-1.22","14","0","4","2","9","73.58","C9H20N2O3","InChI=1S/C9H20N2O3/c1-2-9(12)11-4-6-14-8-7-13-5-3-10/h2-8,10H2,1H3,(H,11,12)","ZVRWFNDVKPQVJB-UHFFFAOYSA-N" +"2482","CCC(=O)NCCOCCOCCOCCN","[R1]CCC(=O)NCCOCCOCCOCCN[R2]","248.323","248.173607248","-1.37","17","0","5","2","12","82.81","C11H24N2O4","InChI=1S/C11H24N2O4/c1-2-11(14)13-4-6-16-8-10-17-9-7-15-5-3-12/h2-10,12H2,1H3,(H,13,14)","UFWYXCHPVXUNMP-UHFFFAOYSA-N" +"2483","CCC(=O)NCCOCCOCCOCCOCCN","[R1]CCC(=O)NCCOCCOCCOCCOCCN[R2]","292.376","292.199821996","-1.52","20","0","6","2","15","92.04","C13H28N2O5","InChI=1S/C13H28N2O5/c1-2-13(16)15-4-6-18-8-10-20-12-11-19-9-7-17-5-3-14/h2-12,14H2,1H3,(H,15,16)","GQIHSABHJLQJTC-UHFFFAOYSA-N" +"2484","CCC(=O)NCCOCCOCCOCCOCCOCCN","[R1]CCC(=O)NCCOCCOCCOCCOCCOCCN[R2]","336.429","336.226036744","-1.67","23","0","7","2","18","101.27","C15H32N2O6","InChI=1S/C15H32N2O6/c1-2-15(18)17-4-6-20-8-10-22-12-14-23-13-11-21-9-7-19-5-3-16/h2-14,16H2,1H3,(H,17,18)","WEGYQKBJKYQYDJ-UHFFFAOYSA-N" +"2485","C#CCN1CCN(C(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)N1CCN(CC1)CC#C[R2]","208.261","208.121177752","-0.98","15","1","3","0","4","40.62","C11H16N2O2","InChI=1S/C11H16N2O2/c1-2-5-12-6-8-13(9-7-12)11(15)4-3-10-14/h1,10H,3-9H2","VFVBRUAGNUWKRW-UHFFFAOYSA-N" +"2486","C#CCN1CCN(CC#CCNC(=O)CC=O)CC1","[R1]C(=O)CC(=O)NCC#CCN1CCN(CC1)CC#C[R2]","261.325","261.147726848","-0.8","19","1","4","1","5","52.65","C14H19N3O2","InChI=1S/C14H19N3O2/c1-2-7-16-9-11-17(12-10-16)8-4-3-6-15-14(19)5-13-18/h1,13H,5-12H2,(H,15,19)","JQHJYIIIIUZKIY-UHFFFAOYSA-N" +"2487","C#CCN1CCN(CC#CCNC(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)NCC#CCN1CCN(CC1)CC#C[R2]","275.352","275.163376912","-1.07","20","1","4","1","6","52.65","C15H21N3O2","InChI=1S/C15H21N3O2/c1-2-8-17-10-12-18(13-11-17)9-4-3-7-16-15(20)6-5-14-19/h1,14H,5-13H2,(H,16,20)","OWYCEXAQJRGJKY-UHFFFAOYSA-N" +"2488","C#CCN1CCN(CC#CCNC(=O)CCCC=O)CC1","[R1]C(=O)CCCC(=O)NCC#CCN1CCN(CC1)CC#C[R2]","289.379","289.179026976","-0.71","21","1","4","1","7","52.65","C16H23N3O2","InChI=1S/C16H23N3O2/c1-2-9-18-11-13-19(14-12-18)10-5-4-8-17-16(21)7-3-6-15-20/h1,15H,3,6-14H2,(H,17,21)","UNRUEYKWHGINNJ-UHFFFAOYSA-N" +"2489","C#CCN1CCN(CC#CCNC(=O)CCCCC=O)CC1","[R1]C(=O)CCCCC(=O)NCC#CCN1CCN(CC1)CC#C[R2]","303.406","303.19467704","-0.35","22","1","4","1","8","52.65","C17H25N3O2","InChI=1S/C17H25N3O2/c1-2-10-19-12-14-20(15-13-19)11-6-5-9-18-17(22)8-4-3-7-16-21/h1,16H,3-4,7-15H2,(H,18,22)","WFERLVYIUYJNAQ-UHFFFAOYSA-N" +"2490","C#CCN1CCN(CC#CCNC(=O)CCCCCCC=O)CC1","[R1]C(=O)CCCCCCC(=O)NCC#CCN1CCN(CC1)CC#C[R2]","331.46","331.225977168","0.73","24","1","4","1","10","52.65","C19H29N3O2","InChI=1S/C19H29N3O2/c1-2-12-21-14-16-22(17-15-21)13-8-7-11-20-19(24)10-6-4-3-5-9-18-23/h1,18H,3-6,9-17H2,(H,20,24)","VCGHNFJOUAVCEX-UHFFFAOYSA-N" +"2491","C#CCN1CCN(CC#CCNC(=O)/C=C/C=O)CC1","[R1]C(=O)/C=C/C(=O)NCC#CCN1CCN(CC1)CC#C[R2]","273.336","273.147726848","-0.73","20","1","4","1","5","52.65","C15H19N3O2","InChI=1S/C15H19N3O2/c1-2-8-17-10-12-18(13-11-17)9-4-3-7-16-15(20)6-5-14-19/h1,5-6,14H,7-13H2,(H,16,20)/b6-5+","BIJSWWIXHAOKSD-AATRIKPKSA-N" +"2492","C#CCN1CCN(C(=O)/C=C/C=O)CC1","[R1]C(=O)/C=C/C(=O)N1CCN(CC1)CC#C[R2]","206.245","206.105527688","-0.65","15","1","3","0","3","40.62","C11H14N2O2","InChI=1S/C11H14N2O2/c1-2-5-12-6-8-13(9-7-12)11(15)4-3-10-14/h1,3-4,10H,5-9H2/b4-3+","OCAYVAOITNUXFT-ONEGZZNKSA-N" +"2493","C#CCN1CCN(CC#CCNC(=O)C2(C=O)CC2)CC1","[R1]C(=O)C1(CC1)C(=O)NCC#CCN2CCN(CC2)CC#C[R2]","287.363","287.163376912","-0.46","21","2","4","1","5","52.65","C16H21N3O2","InChI=1S/C16H21N3O2/c1-2-8-18-10-12-19(13-11-18)9-4-3-7-17-15(21)16(14-20)5-6-16/h1,14H,5-13H2,(H,17,21)","VJHAWAISEAJZBY-UHFFFAOYSA-N" +"2494","C#CCN1CCN(C(=O)C2(C=O)CC2)CC1","[R1]C(=O)C1(CC1)C(=O)N2CCN(CC2)CC#C[R2]","220.272","220.121177752","-0.37","16","2","3","0","3","40.62","C12H16N2O2","InChI=1S/C12H16N2O2/c1-2-5-13-6-8-14(9-7-13)11(16)12(10-15)3-4-12/h1,10H,3-9H2","WKAQBLYDBACMIT-UHFFFAOYSA-N" +"2495","C#CCN1CCN(CC#CCNC(=O)[C@@H]2CCCC[C@@H]2C=O)CC1","[R1]C(=O)[C@H]1CCCC[C@H]1C(=O)NCC#CCN2CCN(CC2)CC#C[R2]","329.444","329.210327104","0.57","24","2","4","1","5","52.65","C19H27N3O2","InChI=1S/C19H27N3O2/c1-2-10-21-12-14-22(15-13-21)11-6-5-9-20-19(24)18-8-4-3-7-17(18)16-23/h1,16-18H,3-4,7-15H2,(H,20,24)/t17-,18-/m1/s1","NFPFLMVYQKXBMB-QZTJIDSGSA-N" +"2496","C#CCN1CCN(C(=O)[C@@H]2CCCC[C@@H]2C=O)CC1","[R1]C(=O)[C@H]1CCCC[C@H]1C(=O)N2CCN(CC2)CC#C[R2]","262.353","262.168127944","0.66","19","2","3","0","3","40.62","C15H22N2O2","InChI=1S/C15H22N2O2/c1-2-7-16-8-10-17(11-9-16)15(19)14-6-4-3-5-13(14)12-18/h1,12-14H,3-11H2/t13-,14-/m1/s1","WGWWYFZSOHEDAN-ZIAGYGMSSA-N" +"2497","C#CCN1CCN(CC#CCNC(=O)[C@H]2CC[C@H](C=O)CC2)CC1","[R1]C(=O)[C@H]1CC[C@@H](CC1)C(=O)NCC#CCN2CCN(CC2)CC#C[R2]","329.444","329.210327104","0.2","24","2","4","1","5","52.65","C19H27N3O2","InChI=1S/C19H27N3O2/c1-2-10-21-12-14-22(15-13-21)11-4-3-9-20-19(24)18-7-5-17(16-23)6-8-18/h1,16-18H,5-15H2,(H,20,24)/t17-,18-","JCZRPGYVLBIGFO-IYARVYRRSA-N" +"2498","C#CCN1CCN(C(=O)[C@H]2CC[C@H](C=O)CC2)CC1","[R1]C(=O)[C@H]1CC[C@@H](CC1)C(=O)N2CCN(CC2)CC#C[R2]","262.353","262.168127944","0.29","19","2","3","0","3","40.62","C15H22N2O2","InChI=1S/C15H22N2O2/c1-2-7-16-8-10-17(11-9-16)15(19)14-5-3-13(12-18)4-6-14/h1,12-14H,3-11H2/t13-,14-","CPMVOCCQCOTNHA-HDJSIYSDSA-N" +"2499","CCOCCOC1=CC=CC=C1","[R1]C1=CC=C(C=C1)OCCOCC[R2]","166.22","166.099379688","2.11","12","1","2","0","5","18.46","C10H14O2","InChI=1S/C10H14O2/c1-2-11-8-9-12-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3","DIUJNXCPDGGFQD-UHFFFAOYSA-N" +"2500","CCC1=CN(CC=O)N=N1","[R1]C(=O)CN1C=C(N=N1)CC[R2]","139.158","139.074561908","0.15","10","1","4","0","3","47.78","C6H9N3O","InChI=1S/C6H9N3O/c1-2-6-5-9(3-4-10)8-7-6/h4-5H,2-3H2,1H3","GJSFMYRXJSFOBF-UHFFFAOYSA-N" +"2501","CCCC1=CN(CC=O)N=N1","[R1]C(=O)CN1C=C(N=N1)CCC[R2]","153.185","153.090211972","0.51","11","1","4","0","4","47.78","C7H11N3O","InChI=1S/C7H11N3O/c1-2-3-7-6-10(4-5-11)9-8-7/h5-6H,2-4H2,1H3","BKXISGRRTCHYBZ-UHFFFAOYSA-N" +"2502","CCCCC1=CN(CC=O)N=N1","[R1]C(=O)CN1C=C(N=N1)CCCC[R2]","167.212","167.105862036","1.05","12","1","4","0","5","47.78","C8H13N3O","InChI=1S/C8H13N3O/c1-2-3-4-8-7-11(5-6-12)10-9-8/h6-7H,2-5H2,1H3","IVYMAIZWAGAHJN-UHFFFAOYSA-N" +"2503","CCCCC1=CN(CCCCC=O)N=N1","[R1]C(=O)CCCCN1C=C(N=N1)CCCC[R2]","209.293","209.152812228","1.5","15","1","4","0","8","47.78","C11H19N3O","InChI=1S/C11H19N3O/c1-2-3-7-11-10-14(13-12-11)8-5-4-6-9-15/h9-10H,2-8H2,1H3","RFENIYDTEJUSTM-UHFFFAOYSA-N" +"2504","CCCCC1=CN(CCCCCC=O)N=N1","[R1]C(=O)CCCCCN1C=C(N=N1)CCCC[R2]","223.32","223.168462292","1.86","16","1","4","0","9","47.78","C12H21N3O","InChI=1S/C12H21N3O/c1-2-3-8-12-11-15(14-13-12)9-6-4-5-7-10-16/h10-11H,2-9H2,1H3","STIQVWLKDSVYKT-UHFFFAOYSA-N" +"2505","CCCCCC1=CN(CCCCCC=O)N=N1","[R1]C(=O)CCCCCN1C=C(N=N1)CCCCC[R2]","237.347","237.184112356","2.4","17","1","4","0","10","47.78","C13H23N3O","InChI=1S/C13H23N3O/c1-2-3-6-9-13-12-16(15-14-13)10-7-4-5-8-11-17/h11-12H,2-10H2,1H3","ZWZPMOHAVFFLLH-UHFFFAOYSA-N" +"2506","CCCCCCCCC1=CN(CCCCCC=O)N=N1","[R1]C(=O)CCCCCN1C=C(N=N1)CCCCCCCC[R2]","279.428","279.231062548","4.03","20","1","4","0","13","47.78","C16H29N3O","InChI=1S/C16H29N3O/c1-2-3-4-5-6-9-12-16-15-19(18-17-16)13-10-7-8-11-14-20/h14-15H,2-13H2,1H3","GSHDMHXJBYJXIE-UHFFFAOYSA-N" +"2507","CCOCCOCCOCCOCCOCCN1C=C(CCC=O)N=N1","[R1]C(=O)CCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","373.45","373.221285712","-1.02","26","1","9","0","19","93.93","C17H31N3O6","InChI=1S/C17H31N3O6/c1-2-22-8-9-24-12-13-26-15-14-25-11-10-23-7-5-20-16-17(18-19-20)4-3-6-21/h6,16H,2-5,7-15H2,1H3","ZACQLWDSIYOQRG-UHFFFAOYSA-N" +"2508","CCOCCOCCOCCOCCOCCN1C=C(CCCC=O)N=N1","[R1]C(=O)CCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","387.477","387.236935776","-0.66","27","1","9","0","20","93.93","C18H33N3O6","InChI=1S/C18H33N3O6/c1-2-23-9-10-25-13-14-27-16-15-26-12-11-24-8-6-21-17-18(19-20-21)5-3-4-7-22/h7,17H,2-6,8-16H2,1H3","KKMUAOOQHOSSFL-UHFFFAOYSA-N" +"2509","CCOCCOCCOCCOCCOCCN1C=C(CCCCC=O)N=N1","[R1]C(=O)CCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","401.504","401.25258584","-0.31","28","1","9","0","21","93.93","C19H35N3O6","InChI=1S/C19H35N3O6/c1-2-24-10-11-26-14-15-28-17-16-27-13-12-25-9-7-22-18-19(20-21-22)6-4-3-5-8-23/h8,18H,2-7,9-17H2,1H3","JSILJEBBVWPLBU-UHFFFAOYSA-N" +"2510","CCOCCOCCOCCOCCOCCN1C=C(CCCCCC=O)N=N1","[R1]C(=O)CCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","415.531","415.268235904","0.24","29","1","9","0","22","93.93","C20H37N3O6","InChI=1S/C20H37N3O6/c1-2-25-11-12-27-15-16-29-18-17-28-14-13-26-10-8-23-19-20(21-22-23)7-5-3-4-6-9-24/h9,19H,2-8,10-18H2,1H3","GWPURUQGWZKJMU-UHFFFAOYSA-N" +"2511","CCOCCOCCOCCOCCOCCN1C=C(CCCCCCCCC=O)N=N1","[R1]C(=O)CCCCCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","457.612","457.315186096","1.86","32","1","9","0","25","93.93","C23H43N3O6","InChI=1S/C23H43N3O6/c1-2-28-14-15-30-18-19-32-21-20-31-17-16-29-13-11-26-22-23(24-25-26)10-8-6-4-3-5-7-9-12-27/h12,22H,2-11,13-21H2,1H3","BCYNYJNTIQPRQU-UHFFFAOYSA-N" +"2512","CCOCCOCCN1C=C(CCCCCCCCC=O)N=N1","[R1]C(=O)CCCCCCCCC1=CN(N=N1)CCOCCOCC[R2]","325.453","325.236541852","2.3","23","1","6","0","16","66.24","C17H31N3O3","InChI=1S/C17H31N3O3/c1-2-22-14-15-23-13-11-20-16-17(18-19-20)10-8-6-4-3-5-7-9-12-21/h12,16H,2-11,13-15H2,1H3","ZXKOZDZJHQGVNY-UHFFFAOYSA-N" +"2513","CCOCCOCCOCCN1C=C(CCCCCCCCC=O)N=N1","[R1]C(=O)CCCCCCCCC1=CN(N=N1)CCOCCOCCOCC[R2]","369.506","369.2627566","2.16","26","1","7","0","19","75.47","C19H35N3O4","InChI=1S/C19H35N3O4/c1-2-24-14-15-26-17-16-25-13-11-22-18-19(20-21-22)10-8-6-4-3-5-7-9-12-23/h12,18H,2-11,13-17H2,1H3","AQTHEYXZTRVGHD-UHFFFAOYSA-N" +"2514","CCOCCOCCOCCOCCN1C=C(CCCCCCCCC=O)N=N1","[R1]C(=O)CCCCCCCCC1=CN(N=N1)CCOCCOCCOCCOCC[R2]","413.559","413.288971348","2.01","29","1","8","0","22","84.7","C21H39N3O5","InChI=1S/C21H39N3O5/c1-2-26-14-15-28-18-19-29-17-16-27-13-11-24-20-21(22-23-24)10-8-6-4-3-5-7-9-12-25/h12,20H,2-11,13-19H2,1H3","ANYQRIWKRHHJPE-UHFFFAOYSA-N" +"2515","CCOCCOCCOCCOCCOCCOCCN1C=C(CCCCCCCCC=O)N=N1","[R1]C(=O)CCCCCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCCOCC[R2]","501.665","501.341400844","1.71","35","1","10","0","28","103.16","C25H47N3O7","InChI=1S/C25H47N3O7/c1-2-30-14-15-32-18-19-34-22-23-35-21-20-33-17-16-31-13-11-28-24-25(26-27-28)10-8-6-4-3-5-7-9-12-29/h12,24H,2-11,13-23H2,1H3","BKVVEMWBGXYRMN-UHFFFAOYSA-N" +"2516","CCOCCOCCOCCOCCOCCOCCOCCN1C=C(CCCCCCCCC=O)N=N1","[R1]C(=O)CCCCCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCCOCCOCC[R2]","545.718","545.367615592","1.57","38","1","11","0","31","112.39","C27H51N3O8","InChI=1S/C27H51N3O8/c1-2-32-14-15-34-18-19-36-22-23-38-25-24-37-21-20-35-17-16-33-13-11-30-26-27(28-29-30)10-8-6-4-3-5-7-9-12-31/h12,26H,2-11,13-25H2,1H3","ZZDHCLPJUJFSLE-UHFFFAOYSA-N" +"2517","CCCCCCC1=CN(CCOCCOCCOCCOCCOCC)N=N1","[R1]CCCCCCC1=CN(N=N1)CCOCCOCCOCCOCCOCC[R2]","401.548","401.288971348","2.07","28","1","8","0","21","76.86","C20H39N3O5","InChI=1S/C20H39N3O5/c1-3-5-6-7-8-20-19-23(22-21-20)9-10-25-13-14-27-17-18-28-16-15-26-12-11-24-4-2/h19H,3-18H2,1-2H3","IHXKBMPZPWLWMF-UHFFFAOYSA-N" +"2518","O=CCCCCC=O","[R1]C(=O)CCCCC(=O)[R2]","114.144","114.06807956","-0.19","8","0","2","0","5","34.14","C6H10O2","InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2","UMHJEEQLYBKSAN-UHFFFAOYSA-N" +"2519","O=CCCCCCCCCC=O","[R1]C(=O)CCCCCCCCC(=O)[R2]","170.252","170.130679816","1.97","12","0","2","0","9","34.14","C10H18O2","InChI=1S/C10H18O2/c11-9-7-5-3-1-2-4-6-8-10-12/h9-10H,1-8H2","ZNWNWEHQFXOPGK-UHFFFAOYSA-N" +"2520","O=CCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCC(=O)[R2]","212.333","212.177630008","3.6","15","0","2","0","12","34.14","C13H24O2","InChI=1S/C13H24O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h12-13H,1-11H2","LUUDAJQADHSYHX-UHFFFAOYSA-N" +"2521","O=CCCCCCCCCCCCCC=O","[R1]C(=O)CCCCCCCCCCCCC(=O)[R2]","226.36","226.193280072","4.14","16","0","2","0","13","34.14","C14H26O2","InChI=1S/C14H26O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h13-14H,1-12H2","WZHIGWGNBUEMSE-UHFFFAOYSA-N" +"2522","CC(=O)NCCCCCNC(C)=O","[R1]CC(=O)NCCCCCNC(=O)C[R2]","186.255","186.136827816","-0.07","13","0","2","2","6","58.2","C9H18N2O2","InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13)","FQKKPLXFGDCBJT-UHFFFAOYSA-N" +"2523","CC(=O)NCCO","[R1]CC(=O)NCCO[R2]","103.121","103.063328528","-1.14","7","0","2","2","2","49.33","C4H9NO2","InChI=1S/C4H9NO2/c1-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)","PVCJKHHOXFKFRP-UHFFFAOYSA-N" +"2524","CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN","[R1]NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[R2]","485.615","485.319996704","-1.82","33","0","11","1","30","118.32","C22H47NO10","InChI=1S/C22H47NO10/c1-2-24-5-6-26-9-10-28-13-14-30-17-18-32-21-22-33-20-19-31-16-15-29-12-11-27-8-7-25-4-3-23/h2-23H2,1H3","SAYCSSPWNDKQKS-UHFFFAOYSA-N" +"2525","CCOCCOCCOCCOCCC(=O)NCCNC","[R1]N(C)CCNC(=O)CCOCCOCCOCCOCC[R2]","306.403","306.21547206","-1.18","21","0","6","2","16","78.05","C14H30N2O5","InChI=1S/C14H30N2O5/c1-3-18-8-9-20-12-13-21-11-10-19-7-4-14(17)16-6-5-15-2/h15H,3-13H2,1-2H3,(H,16,17)","YFAPIVVSCHKHHS-UHFFFAOYSA-N" +"2526","CCC(=O)N1CCC(CCCC(=O)N2CCNCC2)CC1","[R1]N1CCN(CC1)C(=O)CCCC2CCN(CC2)C(=O)CC[R2]","295.427","295.225977168","0.61","21","2","3","1","5","52.65","C16H29N3O2","InChI=1S/C16H29N3O2/c1-2-15(20)18-10-6-14(7-11-18)4-3-5-16(21)19-12-8-17-9-13-19/h14,17H,2-13H2,1H3","CUHRQMFBXFAGNA-UHFFFAOYSA-N" +"2527","CCOCCC(=O)N1CCC(CCCC(=O)N2CCNCC2)CC1","[R1]N1CCN(CC1)C(=O)CCCC2CCN(CC2)C(=O)CCOCC[R2]","339.48","339.252191916","0.3","24","2","4","1","8","61.88","C18H33N3O3","InChI=1S/C18H33N3O3/c1-2-24-15-8-18(23)20-11-6-16(7-12-20)4-3-5-17(22)21-13-9-19-10-14-21/h16,19H,2-15H2,1H3","HDSCGVUBZQAIMG-UHFFFAOYSA-N" +"2528","CCOCCOCCC(=O)N1CCC(CCCC(=O)N2CCNCC2)CC1","[R1]N1CCN(CC1)C(=O)CCCC2CCN(CC2)C(=O)CCOCCOCC[R2]","383.533","383.278406664","0.15","27","2","5","1","11","71.11","C20H37N3O4","InChI=1S/C20H37N3O4/c1-2-26-16-17-27-15-8-20(25)22-11-6-18(7-12-22)4-3-5-19(24)23-13-9-21-10-14-23/h18,21H,2-17H2,1H3","GTWRELXSYDVCHV-UHFFFAOYSA-N" +"2529","CCOCCOCCOCCOCCOCCOCCC(=O)N1CCC(CCCC(=O)N2CCNCC2)CC1","[R1]N1CCN(CC1)C(=O)CCCC2CCN(CC2)C(=O)CCOCCOCCOCCOCCOCCOCC[R2]","559.745","559.383265656","-0.44","39","2","9","1","23","108.03","C28H53N3O8","InChI=1S/C28H53N3O8/c1-2-34-16-17-36-20-21-38-24-25-39-23-22-37-19-18-35-15-8-28(33)30-11-6-26(7-12-30)4-3-5-27(32)31-13-9-29-10-14-31/h26,29H,2-25H2,1H3","YZVYSFHMOXRDHR-UHFFFAOYSA-N" +"2530","C#CCCN1CCNCC1","[R1]N1CCN(CC1)CCC#C[R2]","138.214","138.115698448","0.18","10","1","2","1","2","15.27","C8H14N2","InChI=1S/C8H14N2/c1-2-3-6-10-7-4-9-5-8-10/h1,9H,3-8H2","ZWKWOOLQWOHHSL-UHFFFAOYSA-N" +"2531","O=CCCCCCCCSC=S","[R1]C(=S)SCCCCCCCC(=O)[R2]","204.36","204.064257132","2.86","12","0","3","0","9","17.07","C9H16OS2","InChI=1S/C9H16OS2/c10-7-5-3-1-2-4-6-8-12-9-11/h7,9H,1-6,8H2","JEHRHNADAMKADV-UHFFFAOYSA-N" +"2532","O=CCCCCCCCCCSC=S","[R1]C(=S)SCCCCCCCCCC(=O)[R2]","232.414","232.09555726","3.94","14","0","3","0","11","17.07","C11H20OS2","InChI=1S/C11H20OS2/c12-9-7-5-3-1-2-4-6-8-10-14-11-13/h9,11H,1-8,10H2","XBJOIMXNFYXZOX-UHFFFAOYSA-N" +"2533","CCNC(=O)CCC(N)=O","[R1]NC(=O)CCC(=O)NCC[R2]","144.174","144.089877624","-1.31","10","0","2","2","4","72.19","C6H12N2O2","InChI=1S/C6H12N2O2/c1-2-8-6(10)4-3-5(7)9/h2-4H2,1H3,(H2,7,9)(H,8,10)","UGRUYRMDXYZLKY-UHFFFAOYSA-N" +"2534","CCCNC(=O)CCC(N)=O","[R1]NC(=O)CCC(=O)NCCC[R2]","158.201","158.105527688","-0.78","11","0","2","2","5","72.19","C7H14N2O2","InChI=1S/C7H14N2O2/c1-2-5-9-7(11)4-3-6(8)10/h2-5H2,1H3,(H2,8,10)(H,9,11)","HDGSSFQMWUHWRC-UHFFFAOYSA-N" +"2535","CCCCNC(=O)CCC(N)=O","[R1]NC(=O)CCC(=O)NCCCC[R2]","172.228","172.121177752","-0.43","12","0","2","2","6","72.19","C8H16N2O2","InChI=1S/C8H16N2O2/c1-2-3-6-10-8(12)5-4-7(9)11/h2-6H2,1H3,(H2,9,11)(H,10,12)","AKKLURFRSRACGV-UHFFFAOYSA-N" +"2536","CCCCCNC(=O)CCC(N)=O","[R1]NC(=O)CCC(=O)NCCCCC[R2]","186.255","186.136827816","0.11","13","0","2","2","7","72.19","C9H18N2O2","InChI=1S/C9H18N2O2/c1-2-3-4-7-11-9(13)6-5-8(10)12/h2-7H2,1H3,(H2,10,12)(H,11,13)","IJINVXVTHZLGPG-UHFFFAOYSA-N" +"2537","CCCCCCNC(=O)CCC(N)=O","[R1]NC(=O)CCC(=O)NCCCCCC[R2]","200.282","200.15247788","0.66","14","0","2","2","8","72.19","C10H20N2O2","InChI=1S/C10H20N2O2/c1-2-3-4-5-8-12-10(14)7-6-9(11)13/h2-8H2,1H3,(H2,11,13)(H,12,14)","BXHLUMANXDOWBW-UHFFFAOYSA-N" +"2538","CCOCCOCCNC(=O)CCC(N)=O","[R1]NC(=O)CCC(=O)NCCOCCOCC[R2]","232.28","232.14230712","-1.61","16","0","4","2","10","90.65","C10H20N2O4","InChI=1S/C10H20N2O4/c1-2-15-7-8-16-6-5-12-10(14)4-3-9(11)13/h2-8H2,1H3,(H2,11,13)(H,12,14)","CCWQMPQSOLGNCC-UHFFFAOYSA-N" +"2539","CCNC(=O)CCCC(N)=O","[R1]NC(=O)CCCC(=O)NCC[R2]","158.201","158.105527688","-0.95","11","0","2","2","5","72.19","C7H14N2O2","InChI=1S/C7H14N2O2/c1-2-9-7(11)5-3-4-6(8)10/h2-5H2,1H3,(H2,8,10)(H,9,11)","DSJMFRUELAFGFY-UHFFFAOYSA-N" +"2540","CCCNC(=O)CCCC(N)=O","[R1]NC(=O)CCCC(=O)NCCC[R2]","172.228","172.121177752","-0.43","12","0","2","2","6","72.19","C8H16N2O2","InChI=1S/C8H16N2O2/c1-2-6-10-8(12)5-3-4-7(9)11/h2-6H2,1H3,(H2,9,11)(H,10,12)","CDIGGPNMYWOMMF-UHFFFAOYSA-N" +"2541","CCCCNC(=O)CCCC(N)=O","[R1]NC(=O)CCCC(=O)NCCCC[R2]","186.255","186.136827816","-0.07","13","0","2","2","7","72.19","C9H18N2O2","InChI=1S/C9H18N2O2/c1-2-3-7-11-9(13)6-4-5-8(10)12/h2-7H2,1H3,(H2,10,12)(H,11,13)","LPYAZBSIXATRBT-UHFFFAOYSA-N" +"2542","CCCCCNC(=O)CCCC(N)=O","[R1]NC(=O)CCCC(=O)NCCCCC[R2]","200.282","200.15247788","0.47","14","0","2","2","8","72.19","C10H20N2O2","InChI=1S/C10H20N2O2/c1-2-3-4-8-12-10(14)7-5-6-9(11)13/h2-8H2,1H3,(H2,11,13)(H,12,14)","QIHRTMNDKQKXOC-UHFFFAOYSA-N" +"2543","CCCCCCNC(=O)CCCC(N)=O","[R1]NC(=O)CCCC(=O)NCCCCCC[R2]","214.309","214.168127944","1.01","15","0","2","2","9","72.19","C11H22N2O2","InChI=1S/C11H22N2O2/c1-2-3-4-5-9-13-11(15)8-6-7-10(12)14/h2-9H2,1H3,(H2,12,14)(H,13,15)","DUNGTNBGVKKZAJ-UHFFFAOYSA-N" +"2544","CCOCCOCCNC(=O)CCCC(N)=O","[R1]NC(=O)CCCC(=O)NCCOCCOCC[R2]","246.307","246.157957184","-1.25","17","0","4","2","11","90.65","C11H22N2O4","InChI=1S/C11H22N2O4/c1-2-16-8-9-17-7-6-13-11(15)5-3-4-10(12)14/h2-9H2,1H3,(H2,12,14)(H,13,15)","AOCZCHWRVNMTMP-UHFFFAOYSA-N" +"2545","CCNC(=O)COCC(N)=O","[R1]NC(=O)COCC(=O)NCC[R2]","160.173","160.084792244","-1.27","11","0","3","2","5","81.42","C6H12N2O3","InChI=1S/C6H12N2O3/c1-2-8-6(10)4-11-3-5(7)9/h2-4H2,1H3,(H2,7,9)(H,8,10)","OYPVSLYZNCSQPN-UHFFFAOYSA-N" +"2546","CCCNC(=O)COCC(N)=O","[R1]NC(=O)COCC(=O)NCCC[R2]","174.2","174.100442308","-0.74","12","0","3","2","6","81.42","C7H14N2O3","InChI=1S/C7H14N2O3/c1-2-3-9-7(11)5-12-4-6(8)10/h2-5H2,1H3,(H2,8,10)(H,9,11)","VBXIANPOWRGKNQ-UHFFFAOYSA-N" +"2547","CCCCNC(=O)COCC(N)=O","[R1]NC(=O)COCC(=O)NCCCC[R2]","188.227","188.116092372","-0.38","13","0","3","2","7","81.42","C8H16N2O3","InChI=1S/C8H16N2O3/c1-2-3-4-10-8(12)6-13-5-7(9)11/h2-6H2,1H3,(H2,9,11)(H,10,12)","AQHXWUCSJFETPH-UHFFFAOYSA-N" +"2548","CCCCCNC(=O)COCC(N)=O","[R1]NC(=O)COCC(=O)NCCCCC[R2]","202.254","202.131742436","0.16","14","0","3","2","8","81.42","C9H18N2O3","InChI=1S/C9H18N2O3/c1-2-3-4-5-11-9(13)7-14-6-8(10)12/h2-7H2,1H3,(H2,10,12)(H,11,13)","WOPUNVFVXKXBDI-UHFFFAOYSA-N" +"2549","CCCCCCNC(=O)COCC(N)=O","[R1]NC(=O)COCC(=O)NCCCCCC[R2]","216.281","216.1473925","0.7","15","0","3","2","9","81.42","C10H20N2O3","InChI=1S/C10H20N2O3/c1-2-3-4-5-6-12-10(14)8-15-7-9(11)13/h2-8H2,1H3,(H2,11,13)(H,12,14)","KDEZLQILMRNOPW-UHFFFAOYSA-N" +"2550","CCOCCOCCNC(=O)COCC(N)=O","[R1]NC(=O)COCC(=O)NCCOCCOCC[R2]","248.279","248.13722174","-1.56","17","0","5","2","11","99.88","C10H20N2O5","InChI=1S/C10H20N2O5/c1-2-15-5-6-16-4-3-12-10(14)8-17-7-9(11)13/h2-8H2,1H3,(H2,11,13)(H,12,14)","WXRYQMFKKSPQJF-UHFFFAOYSA-N" +"2551","CCNC(=O)/C=C/C(N)=O","[R1]NC(=O)/C=C/C(=O)NCC[R2]","142.158","142.07422756","-0.98","10","0","2","2","3","72.19","C6H10N2O2","InChI=1S/C6H10N2O2/c1-2-8-6(10)4-3-5(7)9/h3-4H,2H2,1H3,(H2,7,9)(H,8,10)/b4-3+","LMUKJAZFWLIKCI-ONEGZZNKSA-N" +"2552","CCCNC(=O)/C=C/C(N)=O","[R1]NC(=O)/C=C/C(=O)NCCC[R2]","156.185","156.089877624","-0.45","11","0","2","2","4","72.19","C7H12N2O2","InChI=1S/C7H12N2O2/c1-2-5-9-7(11)4-3-6(8)10/h3-4H,2,5H2,1H3,(H2,8,10)(H,9,11)/b4-3+","YUHYTUFFFYFSPF-ONEGZZNKSA-N" +"2553","CCCCNC(=O)/C=C/C(N)=O","[R1]NC(=O)/C=C/C(=O)NCCCC[R2]","170.212","170.105527688","-0.09","12","0","2","2","5","72.19","C8H14N2O2","InChI=1S/C8H14N2O2/c1-2-3-6-10-8(12)5-4-7(9)11/h4-5H,2-3,6H2,1H3,(H2,9,11)(H,10,12)/b5-4+","YIEYZLFLWMYCAS-SNAWJCMRSA-N" +"2554","CCCCCNC(=O)/C=C/C(N)=O","[R1]NC(=O)/C=C/C(=O)NCCCCC[R2]","184.239","184.121177752","0.45","13","0","2","2","6","72.19","C9H16N2O2","InChI=1S/C9H16N2O2/c1-2-3-4-7-11-9(13)6-5-8(10)12/h5-6H,2-4,7H2,1H3,(H2,10,12)(H,11,13)/b6-5+","JYZBFAMUAFIQTM-AATRIKPKSA-N" +"2555","CCCCCCNC(=O)/C=C/C(N)=O","[R1]NC(=O)/C=C/C(=O)NCCCCCC[R2]","198.266","198.136827816","0.99","14","0","2","2","7","72.19","C10H18N2O2","InChI=1S/C10H18N2O2/c1-2-3-4-5-8-12-10(14)7-6-9(11)13/h6-7H,2-5,8H2,1H3,(H2,11,13)(H,12,14)/b7-6+","URLVICRNTDKOAU-VOTSOKGWSA-N" +"2556","CCOCCOCCNC(=O)/C=C/C(N)=O","[R1]NC(=O)/C=C/C(=O)NCCOCCOCC[R2]","230.264","230.126657056","-1.27","16","0","4","2","9","90.65","C10H18N2O4","InChI=1S/C10H18N2O4/c1-2-15-7-8-16-6-5-12-10(14)4-3-9(11)13/h3-4H,2,5-8H2,1H3,(H2,11,13)(H,12,14)/b4-3+","NBLAYAARNVAVFW-ONEGZZNKSA-N" +"2557","CC(=O)NCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCNC(=O)C[R2]","228.296","228.15862588","-1.73","16","1","4","3","5","73.47","C10H20N4O2","InChI=1S/C10H20N4O2/c1-9(15)12-2-3-13-10(16)8-14-6-4-11-5-7-14/h11H,2-8H2,1H3,(H,12,15)(H,13,16)","HPZDSXCXLMEZFP-UHFFFAOYSA-N" +"2558","CC(=O)NCCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCCNC(=O)C[R2]","242.323","242.174275944","-1.37","17","1","4","3","6","73.47","C11H22N4O2","InChI=1S/C11H22N4O2/c1-10(16)13-3-2-4-14-11(17)9-15-7-5-12-6-8-15/h12H,2-9H2,1H3,(H,13,16)(H,14,17)","IQDJJDNLKTVFDZ-UHFFFAOYSA-N" +"2559","CC(=O)NCCCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCCCNC(=O)C[R2]","256.35","256.189926008","-1.02","18","1","4","3","7","73.47","C12H24N4O2","InChI=1S/C12H24N4O2/c1-11(17)14-4-2-3-5-15-12(18)10-16-8-6-13-7-9-16/h13H,2-10H2,1H3,(H,14,17)(H,15,18)","SKDUWCLZPIDRDY-UHFFFAOYSA-N" +"2560","CC(=O)NCCCCCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCCCCCNC(=O)C[R2]","284.404","284.221226136","-0.3","20","1","4","3","9","73.47","C14H28N4O2","InChI=1S/C14H28N4O2/c1-13(19)16-6-4-2-3-5-7-17-14(20)12-18-10-8-15-9-11-18/h15H,2-12H2,1H3,(H,16,19)(H,17,20)","BPDXDMYAMMIOAK-UHFFFAOYSA-N" +"2561","CC(=O)NCCOCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCOCCNC(=O)C[R2]","272.349","272.184840628","-1.88","19","1","5","3","8","82.7","C12H24N4O3","InChI=1S/C12H24N4O3/c1-11(17)14-4-8-19-9-5-15-12(18)10-16-6-2-13-3-7-16/h13H,2-10H2,1H3,(H,14,17)(H,15,18)","CXSLHTVVTBJRCN-UHFFFAOYSA-N" +"2562","CC(=O)NCCOCCOCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCOCCOCCNC(=O)C[R2]","316.402","316.211055376","-2.03","22","1","6","3","11","91.93","C14H28N4O4","InChI=1S/C14H28N4O4/c1-13(19)16-4-8-21-10-11-22-9-5-17-14(20)12-18-6-2-15-3-7-18/h15H,2-12H2,1H3,(H,16,19)(H,17,20)","WRWSRRYXOTZQLO-UHFFFAOYSA-N" +"2563","CC(=O)NCCOCCOCCOCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCOCCOCCOCCNC(=O)C[R2]","360.455","360.237270124","-2.17","25","1","7","3","14","101.16","C16H32N4O5","InChI=1S/C16H32N4O5/c1-15(21)18-4-8-23-10-12-25-13-11-24-9-5-19-16(22)14-20-6-2-17-3-7-20/h17H,2-14H2,1H3,(H,18,21)(H,19,22)","HHOIRNZFSWHSAW-UHFFFAOYSA-N" +"2564","CC(=O)NCCOCCOCCOCCOCCNC(=O)CN1CCNCC1","[R1]N1CCN(CC1)CC(=O)NCCOCCOCCOCCOCCNC(=O)C[R2]","404.508","404.263484872","-2.32","28","1","8","3","17","110.39","C18H36N4O6","InChI=1S/C18H36N4O6/c1-17(23)20-4-8-25-10-12-27-14-15-28-13-11-26-9-5-21-18(24)16-22-6-2-19-3-7-22/h19H,2-16H2,1H3,(H,20,23)(H,21,24)","YHUSKBGZKUIFLO-UHFFFAOYSA-N" +"2565","CC(=O)NCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCNC(=O)C[R2]","270.333","270.169190564","-2.44","19","1","4","3","6","90.54","C12H22N4O3","InChI=1S/C12H22N4O3/c1-10(17)14-4-5-15-11(18)2-3-12(19)16-8-6-13-7-9-16/h13H,2-9H2,1H3,(H,14,17)(H,15,18)","DVJVIJOAGLASOQ-UHFFFAOYSA-N" +"2566","CC(=O)NCCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCCNC(=O)C[R2]","284.36","284.184840628","-2.08","20","1","4","3","7","90.54","C13H24N4O3","InChI=1S/C13H24N4O3/c1-11(18)15-5-2-6-16-12(19)3-4-13(20)17-9-7-14-8-10-17/h14H,2-10H2,1H3,(H,15,18)(H,16,19)","YTLCCYDQQUYUQR-UHFFFAOYSA-N" +"2567","CC(=O)NCCCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCCCNC(=O)C[R2]","298.387","298.200490692","-1.72","21","1","4","3","8","90.54","C14H26N4O3","InChI=1S/C14H26N4O3/c1-12(19)16-6-2-3-7-17-13(20)4-5-14(21)18-10-8-15-9-11-18/h15H,2-11H2,1H3,(H,16,19)(H,17,20)","XQLVSADELUACEF-UHFFFAOYSA-N" +"2568","CC(=O)NCCCCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCCCCNC(=O)C[R2]","312.414","312.216140756","-1.36","22","1","4","3","9","90.54","C15H28N4O3","InChI=1S/C15H28N4O3/c1-13(20)17-7-3-2-4-8-18-14(21)5-6-15(22)19-11-9-16-10-12-19/h16H,2-12H2,1H3,(H,17,20)(H,18,21)","ALPZIHLAQLZNEQ-UHFFFAOYSA-N" +"2569","CC(=O)NCCCCCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCCCCCNC(=O)C[R2]","326.441","326.23179082","-1.01","23","1","4","3","10","90.54","C16H30N4O3","InChI=1S/C16H30N4O3/c1-14(21)18-8-4-2-3-5-9-19-15(22)6-7-16(23)20-12-10-17-11-13-20/h17H,2-13H2,1H3,(H,18,21)(H,19,22)","YVIIWPKVXAOGKH-UHFFFAOYSA-N" +"2570","CC(=O)NCCCCCCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCCCCCCNC(=O)C[R2]","340.468","340.247440884","-0.47","24","1","4","3","11","90.54","C17H32N4O3","InChI=1S/C17H32N4O3/c1-15(22)19-9-5-3-2-4-6-10-20-16(23)7-8-17(24)21-13-11-18-12-14-21/h18H,2-14H2,1H3,(H,19,22)(H,20,23)","WBECYEYKDGFYPO-UHFFFAOYSA-N" +"2571","CC(=O)NCCOCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCOCCNC(=O)C[R2]","314.386","314.195405312","-2.58","22","1","5","3","9","99.77","C14H26N4O4","InChI=1S/C14H26N4O4/c1-12(19)16-6-10-22-11-7-17-13(20)2-3-14(21)18-8-4-15-5-9-18/h15H,2-11H2,1H3,(H,16,19)(H,17,20)","TUPJFGZGRSVURT-UHFFFAOYSA-N" +"2572","CC(=O)NCCOCCOCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCOCCOCCNC(=O)C[R2]","358.439","358.22162006","-2.73","25","1","6","3","12","109","C16H30N4O5","InChI=1S/C16H30N4O5/c1-14(21)18-6-10-24-12-13-25-11-7-19-15(22)2-3-16(23)20-8-4-17-5-9-20/h17H,2-13H2,1H3,(H,18,21)(H,19,22)","CUJQMKKMRUWOIW-UHFFFAOYSA-N" +"2573","CC(=O)NCCOCCOCCOCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCOCCOCCOCCNC(=O)C[R2]","402.492","402.247834808","-2.88","28","1","7","3","15","118.23","C18H34N4O6","InChI=1S/C18H34N4O6/c1-16(23)20-6-10-26-12-14-28-15-13-27-11-7-21-17(24)2-3-18(25)22-8-4-19-5-9-22/h19H,2-15H2,1H3,(H,20,23)(H,21,24)","DFOCDAAARKOHFE-UHFFFAOYSA-N" +"2574","CC(=O)NCCOCCOCCOCCOCCNC(=O)CCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCC(=O)NCCOCCOCCOCCOCCNC(=O)C[R2]","446.545","446.274049556","-3.03","31","1","8","3","18","127.46","C20H38N4O7","InChI=1S/C20H38N4O7/c1-18(25)22-6-10-28-12-14-30-16-17-31-15-13-29-11-7-23-19(26)2-3-20(27)24-8-4-21-5-9-24/h21H,2-17H2,1H3,(H,22,25)(H,23,26)","XEANQJGNESWZAB-UHFFFAOYSA-N" +"2575","CC(=O)NCCOCCN1C=C(CCCCC(=O)N2CCNCC2)N=N1","[R1]N1CCN(CC1)C(=O)CCCCC2=CN(N=N2)CCOCCNC(=O)C[R2]","366.466","366.23793882","-1.42","26","2","7","2","11","101.38","C17H30N6O3","InChI=1S/C17H30N6O3/c1-15(24)19-8-12-26-13-11-23-14-16(20-21-23)4-2-3-5-17(25)22-9-6-18-7-10-22/h14,18H,2-13H2,1H3,(H,19,24)","IHIFWWPZBCWEPC-UHFFFAOYSA-N" +"2576","CC(=O)NCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CNC(=O)C[R2]","185.227","185.11642672","-1.59","13","1","3","2","2","61.44","C8H15N3O2","InChI=1S/C8H15N3O2/c1-7(12)10-6-8(13)11-4-2-9-3-5-11/h9H,2-6H2,1H3,(H,10,12)","WVMORXAPMVRMGZ-UHFFFAOYSA-N" +"2577","CC(=O)NCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCNC(=O)C[R2]","199.254","199.132076784","-1.68","14","1","3","2","3","61.44","C9H17N3O2","InChI=1S/C9H17N3O2/c1-8(13)11-3-2-9(14)12-6-4-10-5-7-12/h10H,2-7H2,1H3,(H,11,13)","ZRGYCHKJCRPMLA-UHFFFAOYSA-N" +"2578","CC(=O)NCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCNC(=O)C[R2]","213.281","213.147726848","-1.33","15","1","3","2","4","61.44","C10H19N3O2","InChI=1S/C10H19N3O2/c1-9(14)12-4-2-3-10(15)13-7-5-11-6-8-13/h11H,2-8H2,1H3,(H,12,14)","IXKYKJFAVNIAPO-UHFFFAOYSA-N" +"2579","CC(=O)NCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCNC(=O)C[R2]","227.308","227.163376912","-0.97","16","1","3","2","5","61.44","C11H21N3O2","InChI=1S/C11H21N3O2/c1-10(15)13-5-3-2-4-11(16)14-8-6-12-7-9-14/h12H,2-9H2,1H3,(H,13,15)","MWTAVCPUCYKSRB-UHFFFAOYSA-N" +"2580","CC(=O)NCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCNC(=O)C[R2]","241.335","241.179026976","-0.61","17","1","3","2","6","61.44","C12H23N3O2","InChI=1S/C12H23N3O2/c1-11(16)14-6-4-2-3-5-12(17)15-9-7-13-8-10-15/h13H,2-10H2,1H3,(H,14,16)","GWICTKUYMCNEBR-UHFFFAOYSA-N" +"2581","CC(=O)NCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCNC(=O)C[R2]","255.362","255.19467704","-0.07","18","1","3","2","7","61.44","C13H25N3O2","InChI=1S/C13H25N3O2/c1-12(17)15-7-5-3-2-4-6-13(18)16-10-8-14-9-11-16/h14H,2-11H2,1H3,(H,15,17)","BUGHUBJNHPURNP-UHFFFAOYSA-N" +"2582","CC(=O)NCCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCCNC(=O)C[R2]","269.389","269.210327104","0.47","19","1","3","2","8","61.44","C14H27N3O2","InChI=1S/C14H27N3O2/c1-13(18)16-8-6-4-2-3-5-7-14(19)17-11-9-15-10-12-17/h15H,2-12H2,1H3,(H,16,18)","SZEAEJTTWDBBJG-UHFFFAOYSA-N" +"2583","CC(=O)NCCCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCCCNC(=O)C[R2]","283.416","283.225977168","1.01","20","1","3","2","9","61.44","C15H29N3O2","InChI=1S/C15H29N3O2/c1-14(19)17-9-7-5-3-2-4-6-8-15(20)18-12-10-16-11-13-18/h16H,2-13H2,1H3,(H,17,19)","KTLUXSVBMKVLPA-UHFFFAOYSA-N" +"2584","CC(=O)NCCCCCCCCCC(=O)N1CCNCC1","[R1]N1CCN(CC1)C(=O)CCCCCCCCCNC(=O)C[R2]","297.443","297.241627232","1.55","21","1","3","2","10","61.44","C16H31N3O2","InChI=1S/C16H31N3O2/c1-15(20)18-10-8-6-4-2-3-5-7-9-16(21)19-13-11-17-12-14-19/h17H,2-14H2,1H3,(H,18,20)","SLKQMGMBVWZANY-UHFFFAOYSA-N" +"2585","CCN1CCN(CC)CC1","[R1]CCN1CCN(CC1)CC[R2]","142.246","142.146998576","0.81","10","1","2","0","2","6.48","C8H18N2","InChI=1S/C8H18N2/c1-3-9-5-7-10(4-2)8-6-9/h3-8H2,1-2H3","DDPRYTUJYNYJKV-UHFFFAOYSA-N" +"2586","CC1=CN(C)N=N1","[R1]CC1=CN(N=N1)C[R2]","97.121","97.063997224","0.09","7","1","3","0","0","30.71","C4H7N3","InChI=1S/C4H7N3/c1-4-3-7(2)6-5-4/h3H,1-2H3","OJAWOLWHEQUTDE-UHFFFAOYSA-N" +"2587","CC(=O)OCCCO","[R1]OCCCOC(=O)C[R2]","118.132","118.06299418","-0.21","8","0","3","1","3","46.53","C5H10O3","InChI=1S/C5H10O3/c1-5(7)8-4-2-3-6/h6H,2-4H2,1H3","DOUBAFNWVFAWEC-UHFFFAOYSA-N" +"2588","CC(=O)OCCCCO","[R1]OCCCCOC(=O)C[R2]","132.159","132.078644244","0.15","9","0","3","1","4","46.53","C6H12O3","InChI=1S/C6H12O3/c1-6(8)9-5-3-2-4-7/h7H,2-5H2,1H3","FLVQOAUAIBIIGO-UHFFFAOYSA-N" +"2589","CC(=O)OCCCCCO","[R1]OCCCCCOC(=O)C[R2]","146.186","146.094294308","0.5","10","0","3","1","5","46.53","C7H14O3","InChI=1S/C7H14O3/c1-7(9)10-6-4-2-3-5-8/h8H,2-6H2,1H3","ZUJLCFCFAVKCNH-UHFFFAOYSA-N" +"2590","CC(=O)OCCCCCCO","[R1]OCCCCCCOC(=O)C[R2]","160.213","160.109944372","0.86","11","0","3","1","6","46.53","C8H16O3","InChI=1S/C8H16O3/c1-8(10)11-7-5-3-2-4-6-9/h9H,2-7H2,1H3","DGUKYCANAXQEMH-UHFFFAOYSA-N" +"2591","NCCCCCCCCCCN","[R1]NCCCCCCCCCCN[R2]","172.316","172.193948768","1.94","12","0","2","2","9","52.04","C10H24N2","InChI=1S/C10H24N2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-12H2","YQLZOAVZWJBZSY-UHFFFAOYSA-N" +"2592","NCCOCCN","[R1]NCCOCCN[R2]","104.153","104.094963004","-1.8","7","0","3","2","4","61.27","C4H12N2O","InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2","GXVUZYLYWKWJIM-UHFFFAOYSA-N" +"2593","NCC1CCNCC1","[R1]NCC1CCN(CC1)[R2]","114.192","114.115698448","-0.4","8","1","2","2","1","38.05","C6H14N2","InChI=1S/C6H14N2/c7-5-6-1-3-8-4-2-6/h6,8H,1-5,7H2","LTEKQAPRXFBRNN-UHFFFAOYSA-N" +"2594","C1CC2(CCN1)CCNCC2","[R1]N1CCC2(CC1)CCN(CC2)[R2]","154.257","154.146998576","0.46","11","2","2","2","0","24.06","C9H18N2","InChI=1S/C9H18N2/c1-5-10-6-2-9(1)3-7-11-8-4-9/h10-11H,1-8H2","YNKVCLQNSSTHTD-UHFFFAOYSA-N" +"2595","CNC1=CC=C(N2CCC(CN)CC2)C=C1","[R1]NCC1CCN(CC1)C2=CC=C(C=C2)N([R2])C","219.332","219.173547672","1.83","16","2","3","2","3","41.29","C13H21N3","InChI=1S/C13H21N3/c1-15-12-2-4-13(5-3-12)16-8-6-11(10-14)7-9-16/h2-5,11,15H,6-10,14H2,1H3","WSUZVIMKOAHCDB-UHFFFAOYSA-N" +"2596","NCC(=O)NCCCCCCCC(N)=O","[R1]NC(=O)CCCCCCCNC(=O)CN[R2]","215.297","215.163376912","-0.37","15","0","3","3","9","98.21","C10H21N3O2","InChI=1S/C10H21N3O2/c11-8-10(15)13-7-5-3-1-2-4-6-9(12)14/h1-8,11H2,(H2,12,14)(H,13,15)","WVPQDRMPHVGPJP-UHFFFAOYSA-N" +"2597","C#CCCCC(=O)NCCC","[R1]CCCNC(=O)CCCC#C[R2]","153.225","153.1153641","1.3","11","0","1","1","5","29.1","C9H15NO","InChI=1S/C9H15NO/c1-3-5-6-7-9(11)10-8-4-2/h1H,4-8H2,2H3,(H,10,11)","AJTWZVAHQKHQKP-UHFFFAOYSA-N" +"2598","C#CCCCCC(=O)NCCC","[R1]CCCNC(=O)CCCCC#C[R2]","167.252","167.131014164","1.84","12","0","1","1","6","29.1","C10H17NO","InChI=1S/C10H17NO/c1-3-5-6-7-8-10(12)11-9-4-2/h1H,4-9H2,2H3,(H,11,12)","BSFLCIOEMJEUNF-UHFFFAOYSA-N" +"2599","C#CCCCCCC(=O)NCCC","[R1]CCCNC(=O)CCCCCC#C[R2]","181.279","181.146664228","2.38","13","0","1","1","7","29.1","C11H19NO","InChI=1S/C11H19NO/c1-3-5-6-7-8-9-11(13)12-10-4-2/h1H,4-10H2,2H3,(H,12,13)","NVSRBEZXWKDAOD-UHFFFAOYSA-N" +"2600","C#CCCCCCCC(=O)NCCC","[R1]CCCNC(=O)CCCCCCC#C[R2]","195.306","195.162314292","2.93","14","0","1","1","8","29.1","C12H21NO","InChI=1S/C12H21NO/c1-3-5-6-7-8-9-10-12(14)13-11-4-2/h1H,4-11H2,2H3,(H,13,14)","WLJVNDZHZAHKMX-UHFFFAOYSA-N" +"2601","C#CCCCCCCCC(=O)NCCC","[R1]CCCNC(=O)CCCCCCCC#C[R2]","209.333","209.177964356","3.47","15","0","1","1","9","29.1","C13H23NO","InChI=1S/C13H23NO/c1-3-5-6-7-8-9-10-11-13(15)14-12-4-2/h1H,4-12H2,2H3,(H,14,15)","JTDKVGROJVSGAN-UHFFFAOYSA-N" +"2602","CCOCCOCCOCCOC1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)OCCOCCOCCOCC[R2]","269.341","269.162708216","1.14","19","1","5","1","11","62.94","C14H23NO4","InChI=1S/C14H23NO4/c1-2-16-7-8-17-9-10-18-11-12-19-14-5-3-13(15)4-6-14/h3-6H,2,7-12,15H2,1H3","JZAUVYYVBKUILV-UHFFFAOYSA-N" +"2603","CC1CCN(CC2CNC2)CC1","[R1]CC1CCN(CC1)CC2CN(C2)[R2]","168.284","168.16264864","1.15","12","2","2","1","2","15.27","C10H20N2","InChI=1S/C10H20N2/c1-9-2-4-12(5-3-9)8-10-6-11-7-10/h9-11H,2-8H2,1H3","DUPRYRJACTVRRN-UHFFFAOYSA-N" +"2604","CC1CCN(CC2CCNC2)CC1","[R1]CC1CCN(CC1)CC2CCN(C2)[R2]","182.311","182.178298704","1.5","13","2","2","1","2","15.27","C11H22N2","InChI=1S/C11H22N2/c1-10-3-6-13(7-4-10)9-11-2-5-12-8-11/h10-12H,2-9H2,1H3","FNFHULJBRGAFAP-UHFFFAOYSA-N" +"2605","CCC1CCN(CC2CNC2)CC1","[R1]CCC1CCN(CC1)CC2CN(C2)[R2]","182.311","182.178298704","1.69","13","2","2","1","3","15.27","C11H22N2","InChI=1S/C11H22N2/c1-2-10-3-5-13(6-4-10)9-11-7-12-8-11/h10-12H,2-9H2,1H3","XZDFYSNCBKKHCP-UHFFFAOYSA-N" +"2606","CCC1CCN(CC2CCNC2)CC1","[R1]CCC1CCN(CC1)CC2CCN(C2)[R2]","196.338","196.193948768","2.05","14","2","2","1","3","15.27","C12H24N2","InChI=1S/C12H24N2/c1-2-11-4-7-14(8-5-11)10-12-3-6-13-9-12/h11-13H,2-10H2,1H3","PUTBLHONNHMXLU-UHFFFAOYSA-N" +"2607","CCC1CCN(CCC2CCNCC2)CC1","[R1]CCC1CCN(CC1)CCC2CCN(CC2)[R2]","224.392","224.225248896","2.76","16","2","2","1","4","15.27","C14H28N2","InChI=1S/C14H28N2/c1-2-13-5-10-16(11-6-13)12-7-14-3-8-15-9-4-14/h13-15H,2-12H2,1H3","QBNLOYSRYBLXQT-UHFFFAOYSA-N" +"2608","CC1CCN(CC2CCN(CC3CNC3)CC2)CC1","[R1]CC1CCN(CC1)CC2CCN(CC2)CC3CN(C3)[R2]","265.445","265.251797992","1.93","19","3","3","1","4","18.51","C16H31N3","InChI=1S/C16H31N3/c1-14-2-6-18(7-3-14)12-15-4-8-19(9-5-15)13-16-10-17-11-16/h14-17H,2-13H2,1H3","ZUSFLWJHIYGYOO-UHFFFAOYSA-N" +"2609","CN1C=CC=N1","[R1]C1=CN(N=C1)C[R2]","82.106","82.053098192","0.23","6","1","2","0","0","17.82","C4H6N2","InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3","UQFQONCQIQEYPJ-UHFFFAOYSA-N" +"2610","CNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NC[R2]","139.158","139.074561908","-0.32","10","1","3","1","2","46.92","C6H9N3O","InChI=1S/C6H9N3O/c1-7-6(10)5-9-4-2-3-8-9/h2-4H,5H2,1H3,(H,7,10)","GZKCWCWPBQXSLS-UHFFFAOYSA-N" +"2611","CCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCC[R2]","153.185","153.090211972","0.05","11","1","3","1","3","46.92","C7H11N3O","InChI=1S/C7H11N3O/c1-2-8-7(11)6-10-5-3-4-9-10/h3-5H,2,6H2,1H3,(H,8,11)","LBRPJHOKKFSZJS-UHFFFAOYSA-N" +"2612","CCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCC[R2]","167.212","167.105862036","0.57","12","1","3","1","4","46.92","C8H13N3O","InChI=1S/C8H13N3O/c1-2-4-9-8(12)7-11-6-3-5-10-11/h3,5-6H,2,4,7H2,1H3,(H,9,12)","OFRSVHKNMSRIOJ-UHFFFAOYSA-N" +"2613","CCCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCCC[R2]","181.239","181.1215121","0.93","13","1","3","1","5","46.92","C9H15N3O","InChI=1S/C9H15N3O/c1-2-3-5-10-9(13)8-12-7-4-6-11-12/h4,6-7H,2-3,5,8H2,1H3,(H,10,13)","OQWDDZAMNWBCOV-UHFFFAOYSA-N" +"2614","CCCCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCCCC[R2]","195.266","195.137162164","1.47","14","1","3","1","6","46.92","C10H17N3O","InChI=1S/C10H17N3O/c1-2-3-4-6-11-10(14)9-13-8-5-7-12-13/h5,7-8H,2-4,6,9H2,1H3,(H,11,14)","DEKBNPWKVKDOAG-UHFFFAOYSA-N" +"2615","CCCCCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCCCCC[R2]","209.293","209.152812228","2.01","15","1","3","1","7","46.92","C11H19N3O","InChI=1S/C11H19N3O/c1-2-3-4-5-7-12-11(15)10-14-9-6-8-13-14/h6,8-9H,2-5,7,10H2,1H3,(H,12,15)","PUTBDTVINHPJOA-UHFFFAOYSA-N" +"2616","CCCCCCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCCCCCC[R2]","223.32","223.168462292","2.55","16","1","3","1","8","46.92","C12H21N3O","InChI=1S/C12H21N3O/c1-2-3-4-5-6-8-13-12(16)11-15-10-7-9-14-15/h7,9-10H,2-6,8,11H2,1H3,(H,13,16)","YLPAJPGVKICCHT-UHFFFAOYSA-N" +"2617","CCCCCCCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCCCCCCC[R2]","237.347","237.184112356","3.1","17","1","3","1","9","46.92","C13H23N3O","InChI=1S/C13H23N3O/c1-2-3-4-5-6-7-9-14-13(17)12-16-11-8-10-15-16/h8,10-11H,2-7,9,12H2,1H3,(H,14,17)","IEPVMVJIPOTFFS-UHFFFAOYSA-N" +"2618","CCCCCCCCCCNC(=O)CN1C=CC=N1","[R1]C1=CN(N=C1)CC(=O)NCCCCCCCCCC[R2]","265.401","265.215412484","4.18","19","1","3","1","11","46.92","C15H27N3O","InChI=1S/C15H27N3O/c1-2-3-4-5-6-7-8-9-11-16-15(19)14-18-13-10-12-17-18/h10,12-13H,2-9,11,14H2,1H3,(H,16,19)","HRUVDVQFDARNKA-UHFFFAOYSA-N" +"2619","O=C(CN1C=CC=N1)NCCCN1C=CN=N1","[R1]C1=CN(N=C1)CC(=O)NCCCN2C=C(N=N2)[R2]","234.263","234.122909068","-0.57","17","2","6","1","6","77.63","C10H14N6O","InChI=1S/C10H14N6O/c17-10(9-16-7-2-4-13-16)11-3-1-6-15-8-5-12-14-15/h2,4-5,7-8H,1,3,6,9H2,(H,11,17)","SOLONPZPIDGIEP-UHFFFAOYSA-N" +"2620","CNC1CCN(C(=O)CN2C=CC=N2)CC1","[R1]C1=CN(N=C1)CC(=O)N2CCC(CC2)NC[R2]","222.292","222.148061196","-0.01","16","2","4","1","3","50.16","C11H18N4O","InChI=1S/C11H18N4O/c1-12-10-3-7-14(8-4-10)11(16)9-15-6-2-5-13-15/h2,5-6,10,12H,3-4,7-9H2,1H3","WYCALVHTSKJQKF-UHFFFAOYSA-N" +"2621","CCNC1CCN(C(=O)CN2C=CC=N2)CC1","[R1]C1=CN(N=C1)CC(=O)N2CCC(CC2)NCC[R2]","236.319","236.16371126","0.35","17","2","4","1","4","50.16","C12H20N4O","InChI=1S/C12H20N4O/c1-2-13-11-4-8-15(9-5-11)12(17)10-16-7-3-6-14-16/h3,6-7,11,13H,2,4-5,8-10H2,1H3","UKHUKOFDLULABR-UHFFFAOYSA-N" +"2622","NCCC=O","[R1]NCCC(=O)[R2]","73.095","73.052763844","-1.28","5","0","2","1","2","43.09","C3H7NO","InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2","PCXDJQZLDDHMGX-UHFFFAOYSA-N" +"2623","CCCCCCCC(=O)NCCC","[R1]CCCNC(=O)CCCCCCC[R2]","185.311","185.177964356","3.43","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-6-7-8-9-11(13)12-10-4-2/h3-10H2,1-2H3,(H,12,13)","TYXIGPSABQDMPJ-UHFFFAOYSA-N" +"2624","CCCCCCCCC(=O)NCCC","[R1]CCCNC(=O)CCCCCCCC[R2]","199.338","199.19361442","3.97","14","0","1","1","9","29.1","C12H25NO","InChI=1S/C12H25NO/c1-3-5-6-7-8-9-10-12(14)13-11-4-2/h3-11H2,1-2H3,(H,13,14)","JFTVGUJDAFKJNT-UHFFFAOYSA-N" +"2625","CCCCCCCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)CCCCCCC[R2]","272.392","272.188863388","3.85","20","1","2","1","8","41.99","C17H24N2O","InChI=1S/C17H24N2O/c1-2-3-4-5-6-13-17(20)19-15-10-8-12-16-11-7-9-14-18-16/h7,9,11,14H,2-6,10,13,15H2,1H3,(H,19,20)","WMOKGOGYUOMHMC-UHFFFAOYSA-N" +"2626","CCCCCCCCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)CCCCCCCC[R2]","286.419","286.204513452","4.39","21","1","2","1","9","41.99","C18H26N2O","InChI=1S/C18H26N2O/c1-2-3-4-5-6-7-14-18(21)20-16-11-9-13-17-12-8-10-15-19-17/h8,10,12,15H,2-7,11,14,16H2,1H3,(H,20,21)","HJBPAAOHHJQARI-UHFFFAOYSA-N" +"2627","CCCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)CCC[R2]","216.284","216.126263132","1.68","16","1","2","1","4","41.99","C13H16N2O","InChI=1S/C13H16N2O/c1-2-7-13(16)15-11-6-4-9-12-8-3-5-10-14-12/h3,5,8,10H,2,6-7,11H2,1H3,(H,15,16)","FEFCDZGFMXAWLO-UHFFFAOYSA-N" +"2628","CCCCCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)CCCCC[R2]","244.338","244.15756326","2.77","18","1","2","1","6","41.99","C15H20N2O","InChI=1S/C15H20N2O/c1-2-3-4-11-15(18)17-13-8-6-10-14-9-5-7-12-16-14/h5,7,9,12H,2-4,8,11,13H2,1H3,(H,17,18)","CLTOUOLBVZPGLU-UHFFFAOYSA-N" +"2629","CCCCCCCCCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)CCCCCCCCC[R2]","300.446","300.220163516","4.93","22","1","2","1","10","41.99","C19H28N2O","InChI=1S/C19H28N2O/c1-2-3-4-5-6-7-8-15-19(22)21-17-12-10-14-18-13-9-11-16-20-18/h9,11,13,16H,2-8,12,15,17H2,1H3,(H,21,22)","ZSCPNIKJDSOHOQ-UHFFFAOYSA-N" +"2630","CCCCCCCCCCCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)CCCCCCCCCCC[R2]","328.5","328.251463644","6.02","24","1","2","1","12","41.99","C21H32N2O","InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-10-17-21(24)23-19-14-12-16-20-15-11-13-18-22-20/h11,13,15,18H,2-10,14,17,19H2,1H3,(H,23,24)","KQIJOGAMIXKGPQ-UHFFFAOYSA-N" +"2631","CCOCCOCCOCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)COCCOCCOCC[R2]","320.389","320.173607248","0.81","23","1","5","1","11","69.68","C17H24N2O4","InChI=1S/C17H24N2O4/c1-2-21-11-12-22-13-14-23-15-17(20)19-10-6-4-8-16-7-3-5-9-18-16/h3,5,7,9H,2,6,10-15H2,1H3,(H,19,20)","VNHBNIZOUJNMLN-UHFFFAOYSA-N" +"2632","CCOCCOCCOCCOCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)COCCOCCOCCOCC[R2]","364.442","364.199821996","0.66","26","1","6","1","14","78.91","C19H28N2O5","InChI=1S/C19H28N2O5/c1-2-23-11-12-24-13-14-25-15-16-26-17-19(22)21-10-6-4-8-18-7-3-5-9-20-18/h3,5,7,9H,2,6,10-17H2,1H3,(H,21,22)","GZJBCMWTESVNHV-UHFFFAOYSA-N" +"2633","CCOCCOCCOCCOCCOCC(=O)NCCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCNC(=O)COCCOCCOCCOCCOCC[R2]","408.495","408.226036744","0.52","29","1","7","1","17","88.14","C21H32N2O6","InChI=1S/C21H32N2O6/c1-2-25-11-12-26-13-14-27-15-16-28-17-18-29-19-21(24)23-10-6-4-8-20-7-3-5-9-22-20/h3,5,7,9H,2,6,10-19H2,1H3,(H,23,24)","JUYCSYVWHNUHQM-UHFFFAOYSA-N" +"2634","CCCCCCCCCC(=O)NCCCNC1=CC=CC=N1","[R1]C1=CC(=NC=C1)NCCCNC(=O)CCCCCCCCC[R2]","305.466","305.246712612","5.47","22","1","3","2","13","54.02","C18H31N3O","InChI=1S/C18H31N3O/c1-2-3-4-5-6-7-8-13-18(22)21-16-11-15-20-17-12-9-10-14-19-17/h9-10,12,14H,2-8,11,13,15-16H2,1H3,(H,19,20)(H,21,22)","CXTGNRTWWRTPNU-UHFFFAOYSA-N" +"2635","CCCCCCCCCC(=O)NCCC#CC1=CC=CC=C1","[R1]C1=CC(=CC=C1)C#CCCNC(=O)CCCCCCCCC[R2]","299.458","299.224914548","5.97","22","1","1","1","10","29.1","C20H29NO","InChI=1S/C20H29NO/c1-2-3-4-5-6-7-11-17-20(22)21-18-13-12-16-19-14-9-8-10-15-19/h8-10,14-15H,2-7,11,13,17-18H2,1H3,(H,21,22)","UMLFSDPGTLXNNR-UHFFFAOYSA-N" +"2636","CCCCCCCCCC(=O)NCCCCN1C=CC=N1","[R1]C1=NN(C=C1)CCCCNC(=O)CCCCCCCCC[R2]","293.455","293.246712612","4.27","21","1","3","1","13","46.92","C17H31N3O","InChI=1S/C17H31N3O/c1-2-3-4-5-6-7-8-12-17(21)18-13-9-10-15-20-16-11-14-19-20/h11,14,16H,2-10,12-13,15H2,1H3,(H,18,21)","CXIMUPQKEGOODG-UHFFFAOYSA-N" +"2637","CCC(=O)NCCC1=CC=CC=N1","[R1]C1=CC(=NC=C1)CCNC(=O)CC[R2]","178.235","178.110613068","0.93","13","1","2","1","4","41.99","C10H14N2O","InChI=1S/C10H14N2O/c1-2-10(13)12-8-6-9-5-3-4-7-11-9/h3-5,7H,2,6,8H2,1H3,(H,12,13)","YCYNSTBAOMMDGE-UHFFFAOYSA-N" +"2638","CCCCC(=O)NCCC1=CC=CC=N1","[R1]C1=CC(=NC=C1)CCNC(=O)CCCC[R2]","206.289","206.141913196","1.83","15","1","2","1","6","41.99","C12H18N2O","InChI=1S/C12H18N2O/c1-2-3-7-12(15)14-10-8-11-6-4-5-9-13-11/h4-6,9H,2-3,7-8,10H2,1H3,(H,14,15)","JDYQTVQHUAUXAO-UHFFFAOYSA-N" +"2639","CCCCCCC(=O)NCCC1=CC=CC=N1","[R1]C1=CC(=NC=C1)CCNC(=O)CCCCCC[R2]","234.343","234.173213324","2.92","17","1","2","1","8","41.99","C14H22N2O","InChI=1S/C14H22N2O/c1-2-3-4-5-9-14(17)16-12-10-13-8-6-7-11-15-13/h6-8,11H,2-5,9-10,12H2,1H3,(H,16,17)","DTUQQRMAMIGOTM-UHFFFAOYSA-N" +"2640","CCCCCCCCC(=O)NCCC1=CC=CC=N1","[R1]C1=CC(=NC=C1)CCNC(=O)CCCCCCCC[R2]","262.397","262.204513452","4","19","1","2","1","10","41.99","C16H26N2O","InChI=1S/C16H26N2O/c1-2-3-4-5-6-7-11-16(19)18-14-12-15-10-8-9-13-17-15/h8-10,13H,2-7,11-12,14H2,1H3,(H,18,19)","BXZYHTILJVJNER-UHFFFAOYSA-N" +"2641","CCCCCCCCCCC(=O)NCCC1=CC=CC=N1","[R1]C1=CC(=NC=C1)CCNC(=O)CCCCCCCCCC[R2]","290.451","290.23581358","5.08","21","1","2","1","12","41.99","C18H30N2O","InChI=1S/C18H30N2O/c1-2-3-4-5-6-7-8-9-13-18(21)20-16-14-17-12-10-11-15-19-17/h10-12,15H,2-9,13-14,16H2,1H3,(H,20,21)","JBZZNWOQMSKYIQ-UHFFFAOYSA-N" +"2642","CCCCCCCCCCCCC(=O)NCCC1=CC=CC=N1","[R1]C1=CC(=NC=C1)CCNC(=O)CCCCCCCCCCCC[R2]","318.505","318.267113708","6.16","23","1","2","1","14","41.99","C20H34N2O","InChI=1S/C20H34N2O/c1-2-3-4-5-6-7-8-9-10-11-15-20(23)22-18-16-19-14-12-13-17-21-19/h12-14,17H,2-11,15-16,18H2,1H3,(H,22,23)","GDYJADOZMDWLEG-UHFFFAOYSA-N" +"2643","CCCCCCCCCCC(=O)NCCCNC1=CC=CC=N1","[R1]C1=CC(=NC=C1)NCCCNC(=O)CCCCCCCCCC[R2]","319.493","319.262362676","6.01","23","1","3","2","14","54.02","C19H33N3O","InChI=1S/C19H33N3O/c1-2-3-4-5-6-7-8-9-14-19(23)22-17-12-16-21-18-13-10-11-15-20-18/h10-11,13,15H,2-9,12,14,16-17H2,1H3,(H,20,21)(H,22,23)","VETDCSLKJYOQMK-UHFFFAOYSA-N" +"2644","CCCCCCCCCCN(C)CCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCN(C)CCCCCCCCCC[R2]","300.49","300.256549024","6.08","22","1","2","0","11","16.13","C20H32N2","InChI=1S/C20H32N2/c1-3-4-5-6-7-8-9-13-18-22(2)19-14-11-16-20-15-10-12-17-21-20/h10,12,15,17H,3-9,13-14,18-19H2,1-2H3","FZFWXUYOYWACHN-UHFFFAOYSA-N" +"2645","CCCCCCCCN1CCN(CCC#CC2=CC=CC=N2)CC1","[R1]C1=CC(=NC=C1)C#CCCN2CCN(CC2)CCCCCCCC[R2]","327.516","327.267448056","4.81","24","2","3","0","9","19.37","C21H33N3","InChI=1S/C21H33N3/c1-2-3-4-5-6-10-15-23-17-19-24(20-18-23)16-11-8-13-21-12-7-9-14-22-21/h7,9,12,14H,2-6,10-11,15-20H2,1H3","JBDMMXOZIFHILB-UHFFFAOYSA-N" +"2646","CCCCCCCCCCCN(C)CCC#CC1=CC=CC=N1","[R1]C1=CC(=NC=C1)C#CCCN(C)CCCCCCCCCCC[R2]","314.517","314.272199088","6.62","23","1","2","0","12","16.13","C21H34N2","InChI=1S/C21H34N2/c1-3-4-5-6-7-8-9-10-14-19-23(2)20-15-12-17-21-16-11-13-18-22-21/h11,13,16,18H,3-10,14-15,19-20H2,1-2H3","BWUMPPDMEPACST-UHFFFAOYSA-N" +"2647","CCCCCCCCCN1CCN(CCC#CC2=CC=CC=N2)CC1","[R1]C1=CC(=NC=C1)C#CCCN2CCN(CC2)CCCCCCCCC[R2]","341.543","341.28309812","5.35","25","2","3","0","10","19.37","C22H35N3","InChI=1S/C22H35N3/c1-2-3-4-5-6-7-11-16-24-18-20-25(21-19-24)17-12-9-14-22-13-8-10-15-23-22/h8,10,13,15H,2-7,11-12,16-21H2,1H3","FBZDWYKPYCDHHX-UHFFFAOYSA-N" +"2648","CCOCCOCCC(=O)NCCN","[R1]CCOCCOCCC(=O)NCCN[R2]","204.27","204.1473925","-1.39","14","0","4","2","9","73.58","C9H20N2O3","InChI=1S/C9H20N2O3/c1-2-13-7-8-14-6-3-9(12)11-5-4-10/h2-8,10H2,1H3,(H,11,12)","NFOLWFVFINEBAX-UHFFFAOYSA-N" +"2649","CN1CCN(CCNC(=O)CCCCCCCNC(=O)CO)CC1","[R1]CN1CCN(CC1)CCNC(=O)CCCCCCCNC(=O)CO[R2]","342.484","342.263090948","0.14","24","1","5","3","12","84.91","C17H34N4O3","InChI=1S/C17H34N4O3/c1-20-11-13-21(14-12-20)10-9-19-16(23)7-5-3-2-4-6-8-18-17(24)15-22/h22H,2-15H2,1H3,(H,18,24)(H,19,23)","XJURWMARBXJDCT-UHFFFAOYSA-N" +"2650","CN1CCN(CCNC(=O)CCCCNC(=O)CO)CC1","[R1]CN1CCN(CC1)CCNC(=O)CCCCNC(=O)CO[R2]","300.403","300.216140756","-1.3","21","1","5","3","9","84.91","C14H28N4O3","InChI=1S/C14H28N4O3/c1-17-8-10-18(11-9-17)7-6-16-13(20)4-2-3-5-15-14(21)12-19/h19H,2-12H2,1H3,(H,15,21)(H,16,20)","YJGHZGRCHZEFDA-UHFFFAOYSA-N" +"2651","O=CNCCCCCCCNC(=O)CO","[R1]C(=O)NCCCCCCCNC(=O)CO[R2]","216.281","216.1473925","0.77","15","0","3","3","10","78.43","C10H20N2O3","InChI=1S/C10H20N2O3/c13-8-10(15)12-7-5-3-1-2-4-6-11-9-14/h9,13H,1-8H2,(H,11,14)(H,12,15)","VJPKHJDGTIYALB-UHFFFAOYSA-N" +"2652","NCCCCCCCCCC=O","[R1]NCCCCCCCCCC(=O)[R2]","171.284","171.162314292","1.96","12","0","2","1","9","43.09","C10H21NO","InChI=1S/C10H21NO/c11-9-7-5-3-1-2-4-6-8-10-12/h10H,1-9,11H2","XMIVZZVWXHLGDM-UHFFFAOYSA-N" +"2653","NCCOCCC=O","[R1]NCCOCCC(=O)[R2]","117.148","117.078978592","-1.43","8","0","3","1","5","52.32","C5H11NO2","InChI=1S/C5H11NO2/c6-2-5-8-4-1-3-7/h3H,1-2,4-6H2","FMMSVMUEFGAAEJ-UHFFFAOYSA-N" +"2654","NCCCCCCCCCCOCC=O","[R1]NCCCCCCCCCCOCC(=O)[R2]","215.337","215.18852904","2.26","15","0","3","1","12","52.32","C12H25NO2","InChI=1S/C12H25NO2/c13-9-7-5-3-1-2-4-6-8-11-15-12-10-14/h10H,1-9,11-13H2","WVVPGPRLZYEQGI-UHFFFAOYSA-N" +"2655","NCCCCCCCCCCCCOCC=O","[R1]NCCCCCCCCCCCCOCC(=O)[R2]","243.391","243.219829168","3.35","17","0","3","1","14","52.32","C14H29NO2","InChI=1S/C14H29NO2/c15-11-9-7-5-3-1-2-4-6-8-10-13-17-14-12-16/h12H,1-11,13-15H2","ICFVHIWUUZSJFS-UHFFFAOYSA-N" +"2656","NCCOCCOCCOCCOCCC=O","[R1]NCCOCCOCCOCCOCCC(=O)[R2]","249.307","249.157622836","-1.87","17","0","6","1","14","80.01","C11H23NO5","InChI=1S/C11H23NO5/c12-2-5-15-7-9-17-11-10-16-8-6-14-4-1-3-13/h3H,1-2,4-12H2","ORBOSPTWQGKEDA-UHFFFAOYSA-N" +"2657","O=CCCOCCOCCOCCOCCO","[R1]C(=O)CCOCCOCCOCCOCCO[R2]","250.291","250.141638424","-1.61","17","0","6","1","14","74.22","C11H22O6","InChI=1S/C11H22O6/c12-2-1-4-14-6-8-16-10-11-17-9-7-15-5-3-13/h2,13H,1,3-11H2","OSNXDYCWSVJEES-UHFFFAOYSA-N" +"2658","NCCN1CCCCC1","[R1]NCCN1CCC(CC1)[R2]","128.219","128.131348512","0.17","9","1","2","1","2","29.26","C7H16N2","InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2","CJNRGSHEMCMUOE-UHFFFAOYSA-N" +"2659","NCCCN1CCCCC1","[R1]NCCCN1CCC(CC1)[R2]","142.246","142.146998576","0.53","10","1","2","1","3","29.26","C8H18N2","InChI=1S/C8H18N2/c9-5-4-8-10-6-2-1-3-7-10/h1-9H2","JMUCXULQKPWSTJ-UHFFFAOYSA-N" +"2660","NCCCCN1CCCCC1","[R1]NCCCCN1CCC(CC1)[R2]","156.273","156.16264864","0.88","11","1","2","1","4","29.26","C9H20N2","InChI=1S/C9H20N2/c10-6-2-5-9-11-7-3-1-4-8-11/h1-10H2","ACOXURKIHJSMAC-UHFFFAOYSA-N" +"2661","NCCCCCN1CCCCC1","[R1]NCCCCCN1CCC(CC1)[R2]","170.3","170.178298704","1.24","12","1","2","1","5","29.26","C10H22N2","InChI=1S/C10H22N2/c11-7-3-1-4-8-12-9-5-2-6-10-12/h1-11H2","PXENHTLQNXTYRL-UHFFFAOYSA-N" +"2662","NCCCCCCN1CCCCC1","[R1]NCCCCCCN1CCC(CC1)[R2]","184.327","184.193948768","1.6","13","1","2","1","6","29.26","C11H24N2","InChI=1S/C11H24N2/c12-8-4-1-2-5-9-13-10-6-3-7-11-13/h1-12H2","ANSUHSUKCJJKJY-UHFFFAOYSA-N" +"2663","CC1=CC=C(N)C=C1","[R1]NC1=CC=C(C=C1)C[R2]","107.156","107.073499288","1.61","8","1","1","1","0","26.02","C7H9N","InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3","RZXMPPFPUUCRFN-UHFFFAOYSA-N" +"2664","CC1=CC=C(NCCN)C=C1","[R1]NCCNC1=CC=C(C=C1)C[R2]","150.225","150.115698448","1.33","11","1","2","2","3","38.05","C9H14N2","InChI=1S/C9H14N2/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5,11H,6-7,10H2,1H3","UIPLWQINWACIJY-UHFFFAOYSA-N" +"2665","CC1=CC=C(NCCCN)C=C1","[R1]NCCCNC1=CC=C(C=C1)C[R2]","164.252","164.131348512","2.24","12","1","2","2","4","38.05","C10H16N2","InChI=1S/C10H16N2/c1-9-3-5-10(6-4-9)12-8-2-7-11/h3-6,12H,2,7-8,11H2,1H3","SOTBGKWMYDKHIE-UHFFFAOYSA-N" +"2666","CC1=CC=C(NCCCCN)C=C1","[R1]NCCCCNC1=CC=C(C=C1)C[R2]","178.279","178.146998576","2.04","13","1","2","2","5","38.05","C11H18N2","InChI=1S/C11H18N2/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7,13H,2-3,8-9,12H2,1H3","ZDKJUMLQPSGHRW-UHFFFAOYSA-N" +"2667","CC1=CC=C(NCCCCCN)C=C1","[R1]NCCCCCNC1=CC=C(C=C1)C[R2]","192.306","192.16264864","2.4","14","1","2","2","6","38.05","C12H20N2","InChI=1S/C12H20N2/c1-11-5-7-12(8-6-11)14-10-4-2-3-9-13/h5-8,14H,2-4,9-10,13H2,1H3","WCUMGTDARBJAGD-UHFFFAOYSA-N" +"2668","CC1=CC=C(NCCCCCCN)C=C1","[R1]NCCCCCCNC1=CC=C(C=C1)C[R2]","206.333","206.178298704","2.76","15","1","2","2","7","38.05","C13H22N2","InChI=1S/C13H22N2/c1-12-6-8-13(9-7-12)15-11-5-3-2-4-10-14/h6-9,15H,2-5,10-11,14H2,1H3","DMYNMGUMNGBAGN-UHFFFAOYSA-N" +"2669","NCCN1CCC2(CCCCC2)CC1","[R1]NCCN1CCC2(CCC(CC2)[R2])CC1","196.338","196.193948768","2.41","14","2","2","1","2","29.26","C12H24N2","InChI=1S/C12H24N2/c13-8-11-14-9-6-12(7-10-14)4-2-1-3-5-12/h1-11,13H2","ZZNMKDXTNSHUCE-UHFFFAOYSA-N" +"2670","NCCN1CC2(CCCCC2)C1","[R1]NCCN1CC2(C1)CCC(CC2)[R2]","168.284","168.16264864","1.33","12","2","2","1","2","29.26","C10H20N2","InChI=1S/C10H20N2/c11-6-7-12-8-10(9-12)4-2-1-3-5-10/h1-9,11H2","UDOUHFGMPVRZMO-UHFFFAOYSA-N" +"2671","NCCN1CC(N2CCCCC2)C1","[R1]NCCN1CC(C1)N2CCC(CC2)[R2]","183.299","183.173547672","0.05","13","2","3","1","3","32.5","C10H21N3","InChI=1S/C10H21N3/c11-4-7-12-8-10(9-12)13-5-2-1-3-6-13/h10H,1-9,11H2","WDTUMVFZDCZHBV-UHFFFAOYSA-N" +"2672","CCN1CCNCC1","[R1]CCN1CCN(CC1)[R2]","114.192","114.115698448","-0.03","8","1","2","1","1","15.27","C6H14N2","InChI=1S/C6H14N2/c1-2-8-5-3-7-4-6-8/h7H,2-6H2,1H3","WGCYRFWNGRMRJA-UHFFFAOYSA-N" +"2674","CCC(=O)N1CC2(CNC2)C1","[R1]CCC(=O)N1CC2(C1)CN(C2)[R2]","154.213","154.110613068","-0.57","11","2","2","1","1","32.34","C8H14N2O","InChI=1S/C8H14N2O/c1-2-7(11)10-5-8(6-10)3-9-4-8/h9H,2-6H2,1H3","IKLYTMJASFRART-UHFFFAOYSA-N" +"2675","O=CCCCOCCC1=CN(CCCC=O)N=N1","[R1]C(=O)CCCOCCC1=CN(N=N1)CCCC(=O)[R2]","253.302","253.142641468","-0.65","18","1","6","0","11","74.08","C12H19N3O3","InChI=1S/C12H19N3O3/c16-7-2-1-6-15-11-12(13-14-15)5-10-18-9-4-3-8-17/h7-8,11H,1-6,9-10H2","BXLNGMNKKJLUED-UHFFFAOYSA-N" +"2676","O=CCCCCN1C=C(CCOCCCC=O)N=N1","[R1]C(=O)CCCOCCC1=CN(N=N1)CCCCC(=O)[R2]","267.329","267.158291532","-0.29","19","1","6","0","12","74.08","C13H21N3O3","InChI=1S/C13H21N3O3/c17-8-3-1-2-7-16-12-13(14-15-16)6-11-19-10-5-4-9-18/h8-9,12H,1-7,10-11H2","MRMODLAFVLBUFT-UHFFFAOYSA-N" +"2677","O=CCCCCCN1C=C(CCOCCCC=O)N=N1","[R1]C(=O)CCCOCCC1=CN(N=N1)CCCCCC(=O)[R2]","281.356","281.173941596","0.07","20","1","6","0","13","74.08","C14H23N3O3","InChI=1S/C14H23N3O3/c18-9-4-2-1-3-8-17-13-14(15-16-17)7-12-20-11-6-5-10-19/h9-10,13H,1-8,11-12H2","MDPOXPNOGKCVDU-UHFFFAOYSA-N" +"2678","O=CCCCCOCCC1=CN(CCCC=O)N=N1","[R1]C(=O)CCCCOCCC1=CN(N=N1)CCCC(=O)[R2]","267.329","267.158291532","-0.29","19","1","6","0","12","74.08","C13H21N3O3","InChI=1S/C13H21N3O3/c17-8-3-1-5-10-19-11-6-13-12-16(15-14-13)7-2-4-9-18/h8-9,12H,1-7,10-11H2","UTUGHDAZNDFRKF-UHFFFAOYSA-N" +"2679","O=CCCCCOCCC1=CN(CCCCC=O)N=N1","[R1]C(=O)CCCCOCCC1=CN(N=N1)CCCCC(=O)[R2]","281.356","281.173941596","0.07","20","1","6","0","13","74.08","C14H23N3O3","InChI=1S/C14H23N3O3/c18-9-4-1-3-8-17-13-14(15-16-17)7-12-20-11-6-2-5-10-19/h9-10,13H,1-8,11-12H2","UGSGJWWRYNNSQZ-UHFFFAOYSA-N" +"2680","O=CCCCCCN1C=C(CCOCCCCC=O)N=N1","[R1]C(=O)CCCCOCCC1=CN(N=N1)CCCCCC(=O)[R2]","295.383","295.18959166","0.42","21","1","6","0","14","74.08","C15H25N3O3","InChI=1S/C15H25N3O3/c19-10-5-2-1-4-9-18-14-15(16-17-18)8-13-21-12-7-3-6-11-20/h10-11,14H,1-9,12-13H2","LJLHIECSASNYGF-UHFFFAOYSA-N" +"2681","O=CCCCCCOCCC1=CN(CCCC=O)N=N1","[R1]C(=O)CCCCCOCCC1=CN(N=N1)CCCC(=O)[R2]","281.356","281.173941596","0.07","20","1","6","0","13","74.08","C14H23N3O3","InChI=1S/C14H23N3O3/c18-9-4-1-2-6-11-20-12-7-14-13-17(16-15-14)8-3-5-10-19/h9-10,13H,1-8,11-12H2","GOJGIWVOBOGYAZ-UHFFFAOYSA-N" +"2682","O=CCCCCCOCCC1=CN(CCCCC=O)N=N1","[R1]C(=O)CCCCCOCCC1=CN(N=N1)CCCCC(=O)[R2]","295.383","295.18959166","0.42","21","1","6","0","14","74.08","C15H25N3O3","InChI=1S/C15H25N3O3/c19-10-5-1-2-7-12-21-13-8-15-14-18(17-16-15)9-4-3-6-11-20/h10-11,14H,1-9,12-13H2","ROTCTBNTDDLWSZ-UHFFFAOYSA-N" +"2683","O=CCCCCCOCCC1=CN(CCCCCC=O)N=N1","[R1]C(=O)CCCCCOCCC1=CN(N=N1)CCCCCC(=O)[R2]","309.41","309.205241724","0.78","22","1","6","0","15","74.08","C16H27N3O3","InChI=1S/C16H27N3O3/c20-11-6-2-1-5-10-19-15-16(17-18-19)9-14-22-13-8-4-3-7-12-21/h11-12,15H,1-10,13-14H2","WZYHTBLRDBXRHW-UHFFFAOYSA-N" +"2684","CCCCCCCN1CCC(O)CC1","[R1]OC1CCN(CC1)CCCCCCC[R2]","199.338","199.19361442","3.01","14","1","2","1","6","23.47","C12H25NO","InChI=1S/C12H25NO/c1-2-3-4-5-6-9-13-10-7-12(14)8-11-13/h12,14H,2-11H2,1H3","IOFSVTTVKILGAE-UHFFFAOYSA-N" +"2685","C#CCCN1CCN(C(=O)N2CCN(CC)CC2)CC1","[R1]CCN1CCN(CC1)C(=O)N2CCN(CC2)CCC#C[R2]","278.4","278.210661452","0.3","20","2","3","0","3","30.03","C15H26N4O","InChI=1S/C15H26N4O/c1-3-5-6-17-9-13-19(14-10-17)15(20)18-11-7-16(4-2)8-12-18/h1H,4-14H2,2H3","DGGLJDRPPCNTQU-UHFFFAOYSA-N" +"2686","CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC","[R1]CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC[R2]","544.679","544.345877104","-1.18","37","0","12","0","34","110.76","C25H52O12","InChI=1S/C25H52O12/c1-3-27-6-7-29-10-11-31-14-15-33-18-19-35-22-23-37-25-24-36-21-20-34-17-16-32-13-12-30-9-8-28-5-4-26-2/h3-25H2,1-2H3","PCWXOJHGZFOVLB-UHFFFAOYSA-N" +"2687","CCCC(=O)NCCN1CCC2(CCN(C(=O)CN3C=CC=N3)CC2)OC1","[R1]C1=CN(N=C1)CC(=O)N2CCC3(CC2)CCN(CO3)CCNC(=O)CCC[R2]","377.489","377.242689852","0.49","27","3","6","1","7","79.7","C19H31N5O3","InChI=1S/C19H31N5O3/c1-2-4-17(25)20-9-14-22-11-5-19(27-16-22)6-12-23(13-7-19)18(26)15-24-10-3-8-21-24/h3,8,10H,2,4-7,9,11-16H2,1H3,(H,20,25)","YHHODFVKBWZWLM-UHFFFAOYSA-N" +"2688","CCC1CCN(CC2CCNCC2)CC1","[R1]N1CCC(CC1)CN2CCC(CC2)CC[R2]","210.365","210.209598832","2.4","15","2","2","1","3","15.27","C13H26N2","InChI=1S/C13H26N2/c1-2-12-5-9-15(10-6-12)11-13-3-7-14-8-4-13/h12-14H,2-11H2,1H3","NJQSDJZYFICWJE-UHFFFAOYSA-N" +"2689","NC1=CC=C(C2=CC=CC=C2)C=C1","[R1]NC1=CC=C(C=C1)C2=CC=C(C=C2)[R2]","169.227","169.089149352","2.87","13","2","1","1","1","26.02","C12H11N","InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2","DMVOXQPQNTYEKQ-UHFFFAOYSA-N" +"2690","CCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCC[R2]","199.294","199.157228912","1.78","14","0","2","1","9","46.17","C11H21NO2","InChI=1S/C11H21NO2/c1-2-3-4-5-6-9-12-11(14)8-7-10-13/h10H,2-9H2,1H3,(H,12,14)","ADGITBPQMJKDSB-UHFFFAOYSA-N" +"2691","CCCCCCN1CCN(C(=O)CCC=O)CC1","[R1]C(=O)CCC(=O)N1CCN(CC1)CCCCCC[R2]","254.374","254.199428072","1.24","18","1","3","0","8","40.62","C14H26N2O2","InChI=1S/C14H26N2O2/c1-2-3-4-5-8-15-9-11-16(12-10-15)14(18)7-6-13-17/h13H,2-12H2,1H3","AAKRTHNTCFZZEF-UHFFFAOYSA-N" +"2692","O=CCCC(=O)NCCOCCOCCOCC=O","[R1]C(=O)CCC(=O)NCCOCCOCCOCC(=O)[R2]","275.301","275.136887392","-2","19","0","6","1","14","90.93","C12H21NO6","InChI=1S/C12H21NO6/c14-4-1-2-12(16)13-3-6-17-8-10-19-11-9-18-7-5-15/h4-5H,1-3,6-11H2,(H,13,16)","JCGCZKOXGPRBAT-UHFFFAOYSA-N" +"2693","O=CCCC(=O)N1CCC(CC2CCNCC2)CC1","[R1]C(=O)CCC(=O)N1CCC(CC1)CC2CCN(CC2)[R2]","266.385","266.199428072","0.69","19","2","3","1","5","49.41","C15H26N2O2","InChI=1S/C15H26N2O2/c18-11-1-2-15(19)17-9-5-14(6-10-17)12-13-3-7-16-8-4-13/h11,13-14,16H,1-10,12H2","TYDMTTXFDQGSQI-UHFFFAOYSA-N" +"2694","C#CCCCCCCCCNC(=O)CCC=O","[R1]C(=O)CCC(=O)NCCCCCCCCC#C[R2]","237.343","237.172878976","2.36","17","0","2","1","11","46.17","C14H23NO2","InChI=1S/C14H23NO2/c1-2-3-4-5-6-7-8-9-12-15-14(17)11-10-13-16/h1,13H,3-12H2,(H,15,17)","OFIWAZUZUPLYMQ-UHFFFAOYSA-N" +"2695","COCCOCCOCCOC1=CC=CC=N1","[R1]C1=CC(=NC=C1)OCCOCCOCCOC[R2]","241.287","241.131408088","0.71","17","1","5","0","10","49.81","C12H19NO4","InChI=1S/C12H19NO4/c1-14-6-7-15-8-9-16-10-11-17-12-4-2-3-5-13-12/h2-5H,6-11H2,1H3","LEEWPECZZOKBOE-UHFFFAOYSA-N" +"2696","C1=CC=C(OCCOCCOCCOC2=NOC=C2)N=C1","[R1]C1=CC(=NC=C1)OCCOCCOCCOC2=NOC(=C2)[R2]","294.307","294.121571676","1.31","21","2","7","0","11","75.84","C14H18N2O5","InChI=1S/C14H18N2O5/c1-2-5-15-13(3-1)19-11-9-17-7-8-18-10-12-20-14-4-6-21-16-14/h1-6H,7-12H2","HKPKGKSXXMOROY-UHFFFAOYSA-N" +"2697","C1=CC=C(OCCN2CCN(CCOC3=NOC=C3)CC2)N=C1","[R1]C1=CC(=NC=C1)OCCN2CCN(CC2)CCOC3=NOC(=C3)[R2]","318.377","318.169190564","1.45","23","3","7","0","8","63.86","C16H22N4O3","InChI=1S/C16H22N4O3/c1-2-5-17-15(3-1)21-13-10-19-6-8-20(9-7-19)11-14-22-16-4-12-23-18-16/h1-5,12H,6-11,13-14H2","XYCLWRFXOGXFFB-UHFFFAOYSA-N" +"2698","C[C@@H]1CN(CCOC2=NOC=C2)CCN1CCOC1=CC=CC=N1","[R1]C1=CC(=NC=C1)OCCN2CCN(C[C@H]2C)CCOC3=NOC(=C3)[R2]","332.404","332.184840628","1.89","24","3","7","0","8","63.86","C17H24N4O3","InChI=1S/C17H24N4O3/c1-15-14-20(9-12-23-17-5-11-24-19-17)7-8-21(15)10-13-22-16-4-2-3-6-18-16/h2-6,11,15H,7-10,12-14H2,1H3/t15-/m1/s1","XEWDYOZNLAGOOZ-OAHLLOKOSA-N" +"2699","C[C@H]1CN(CCOC2=CC=CC=N2)CCN1CCOC1=NOC=C1","[R1]C1=CC(=NC=C1)OCCN2CCN([C@H](C2)C)CCOC3=NOC(=C3)[R2]","332.404","332.184840628","1.89","24","3","7","0","8","63.86","C17H24N4O3","InChI=1S/C17H24N4O3/c1-15-14-20(9-12-22-16-4-2-3-6-18-16)7-8-21(15)10-13-23-17-5-11-24-19-17/h2-6,11,15H,7-10,12-14H2,1H3/t15-/m0/s1","ANLVDPMAKXIPCK-HNNXBMFYSA-N" +"2700","C1=CC=C(O[C@H]2C[C@H](OC3CCN(CCOC4=NOC=C4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)OC3CCN(CC3)CCOC4=NOC(=C4)[R2]","359.426","359.18450628","2.67","26","4","7","0","8","69.85","C19H25N3O4","InChI=1S/C19H25N3O4/c1-2-7-20-18(3-1)26-17-13-16(14-17)25-15-4-8-22(9-5-15)10-12-23-19-6-11-24-21-19/h1-3,6-7,11,15-17H,4-5,8-10,12-14H2/t16-,17-","MGVZXXWXMAIOGE-QAQDUYKDSA-N" +"2701","C1=CC=C(O[C@H]2C[C@H](OC3CCN(CCN4CCN(C5=NOC=C5)CC4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)OC3CCN(CC3)CCN4CCN(CC4)C5=NOC(=C5)[R2]","427.549","427.258339916","2.63","31","5","8","0","8","67.1","C23H33N5O3","InChI=1S/C23H33N5O3/c1-2-7-24-23(3-1)31-21-17-20(18-21)30-19-4-8-26(9-5-19)10-11-27-12-14-28(15-13-27)22-6-16-29-25-22/h1-3,6-7,16,19-21H,4-5,8-15,17-18H2/t20-,21-","ZNUCLPZAZQBFLV-MEMLXQNLSA-N" +"2702","C1=CC=C(O[C@H]2C[C@H](OC3CCN(CC4CCN(C5=NOC=C5)CC4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)OC3CCN(CC3)CC4CCN(CC4)C5=NOC(=C5)[R2]","412.534","412.247440884","3.57","30","5","7","0","7","63.86","C23H32N4O3","InChI=1S/C23H32N4O3/c1-2-9-24-23(3-1)30-21-15-20(16-21)29-19-6-10-26(11-7-19)17-18-4-12-27(13-5-18)22-8-14-28-25-22/h1-3,8-9,14,18-21H,4-7,10-13,15-17H2/t20-,21-","IBSSGMBROSGKCD-MEMLXQNLSA-N" +"2703","C1=CC=C(O[C@H]2C[C@H](CN3CCC(CN4CCN(C5=NOC=C5)CC4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)CN3CCC(CC3)CN4CCN(CC4)C5=NOC(=C5)[R2]","411.55","411.263425296","3.16","30","5","7","0","7","57.87","C23H33N5O2","InChI=1S/C23H33N5O2/c1-2-7-24-23(3-1)30-21-15-20(16-21)18-26-8-4-19(5-9-26)17-27-10-12-28(13-11-27)22-6-14-29-25-22/h1-3,6-7,14,19-21H,4-5,8-13,15-18H2/t20-,21-","XWWVFPRABDLLOH-MEMLXQNLSA-N" +"2704","C1=CC=C(O[C@H]2C[C@H](OC3CCN(C4=NOC=C4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)OC3CCN(CC3)C4=NOC(=C4)[R2]","315.373","315.158291532","2.78","23","4","6","0","5","60.62","C17H21N3O3","InChI=1S/C17H21N3O3/c1-2-7-18-17(3-1)23-15-11-14(12-15)22-13-4-8-20(9-5-13)16-6-10-21-19-16/h1-3,6-7,10,13-15H,4-5,8-9,11-12H2/t14-,15-","RLJXSUZHARPAPV-SHTZXODSSA-N" +"2705","C1=CC=C(O[C@H]2C[C@H](CN3CCN(C4=NOC=C4)CC3)C2)N=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)CN3CCN(CC3)C4=NOC(=C4)[R2]","314.389","314.174275944","2.38","23","4","6","0","5","54.63","C17H22N4O2","InChI=1S/C17H22N4O2/c1-2-5-18-17(3-1)23-15-11-14(12-15)13-20-6-8-21(9-7-20)16-4-10-22-19-16/h1-5,10,14-15H,6-9,11-13H2/t14-,15-","QCMPEEMGWBNZHR-SHTZXODSSA-N" +"2706","C1=CC=C(OC2CCN(CC3CCN(C4=NOC=C4)CC3)CC2)N=C1","[R1]C1=CC(=NC=C1)OC2CCN(CC2)CC3CCN(CC3)C4=NOC(=C4)[R2]","342.443","342.205576072","3.09","25","4","6","0","5","54.63","C19H26N4O2","InChI=1S/C19H26N4O2/c1-2-9-20-19(3-1)25-17-6-10-22(11-7-17)15-16-4-12-23(13-5-16)18-8-14-24-21-18/h1-3,8-9,14,16-17H,4-7,10-13,15H2","VPUPLSBCANXENF-UHFFFAOYSA-N" +"2707","C(#CC1=CC=C(O[C@H]2C[C@H](OC3=CC=CC=N3)C2)C=N1)COC1=NOC=C1","[R1]C1=CC(=NC=C1)O[C@H]2C[C@@H](C2)OC3=CN=C(C=C3)C#CCOC4=NOC(=C4)[R2]","363.373","363.121906024","3.05","27","4","7","0","6","79.5","C20H17N3O4","InChI=1S/C20H17N3O4/c1-2-9-21-19(5-1)27-18-12-17(13-18)26-16-7-6-15(22-14-16)4-3-10-24-20-8-11-25-23-20/h1-2,5-9,11,14,17-18H,10,12-13H2/t17-,18-","ZNILCUYWPCFISX-IYARVYRRSA-N" +"2708","CCCCCCCC(=O)NCCC","[R1]CCCCCCCC(=O)NCCC[R2]","185.311","185.177964356","3.43","13","0","1","1","8","29.1","C11H23NO","InChI=1S/C11H23NO/c1-3-5-6-7-8-9-11(13)12-10-4-2/h3-10H2,1-2H3,(H,12,13)","TYXIGPSABQDMPJ-UHFFFAOYSA-N" +"2709","CCC(=O)N1CCNCC1","[R1]CCC(=O)N1CCN(CC1)[R2]","142.202","142.110613068","-0.46","10","1","2","1","1","32.34","C7H14N2O","InChI=1S/C7H14N2O/c1-2-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3","YEQAMPOYHLICPF-UHFFFAOYSA-N" +"2710","CCCCC(=O)N1CCNCC1","[R1]CCCCC(=O)N1CCN(CC1)[R2]","170.256","170.141913196","0.44","12","1","2","1","3","32.34","C9H18N2O","InChI=1S/C9H18N2O/c1-2-3-4-9(12)11-7-5-10-6-8-11/h10H,2-8H2,1H3","ANEMDFCFHXKSHF-UHFFFAOYSA-N" +"2711","CCCCCC(=O)N1CCNCC1","[R1]CCCCCC(=O)N1CCN(CC1)[R2]","184.283","184.15756326","0.98","13","1","2","1","4","32.34","C10H20N2O","InChI=1S/C10H20N2O/c1-2-3-4-5-10(13)12-8-6-11-7-9-12/h11H,2-9H2,1H3","ZVWWNYWKAQNQTM-UHFFFAOYSA-N" +"2712","CCCCCCC(=O)N1CCNCC1","[R1]CCCCCCC(=O)N1CCN(CC1)[R2]","198.31","198.173213324","1.52","14","1","2","1","5","32.34","C11H22N2O","InChI=1S/C11H22N2O/c1-2-3-4-5-6-11(14)13-9-7-12-8-10-13/h12H,2-10H2,1H3","IDHKBYAENYRHIA-UHFFFAOYSA-N" +"2713","CCCCCCCCC(=O)N1CCNCC1","[R1]CCCCCCCCC(=O)N1CCN(CC1)[R2]","226.364","226.204513452","2.6","16","1","2","1","7","32.34","C13H26N2O","InChI=1S/C13H26N2O/c1-2-3-4-5-6-7-8-13(16)15-11-9-14-10-12-15/h14H,2-12H2,1H3","YTBUHNJZYYUMOW-UHFFFAOYSA-N" +"2714","O=C(C1=CC=CC=C1)N1CCNCC1","[R1]C1=CC=C(C=C1)C(=O)N2CCN(CC2)[R2]","190.246","190.110613068","0.73","14","2","2","1","1","32.34","C11H14N2O","InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2","VUNXBQRNMNVUMV-UHFFFAOYSA-N" +"2715","O=C(C1=CC=CC=C1)N1CCNCC1","[R1]C1=CC(=CC=C1)C(=O)N2CCN(CC2)[R2]","190.246","190.110613068","0.73","14","2","2","1","1","32.34","C11H14N2O","InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2","VUNXBQRNMNVUMV-UHFFFAOYSA-N" +"2716","O=C(C1=CC=CC=C1)N1CCNCC1","[R1]C1=CC=CC=C1C(=O)N2CCN(CC2)[R2]","190.246","190.110613068","0.73","14","2","2","1","1","32.34","C11H14N2O","InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2","VUNXBQRNMNVUMV-UHFFFAOYSA-N" +"2717","CC(N)C(=O)N1CCNCC1","[R1]CC(C(=O)N1CCN(CC1)[R2])N","157.217","157.1215121","-1.44","11","1","3","2","1","58.36","C7H15N3O","InChI=1S/C7H15N3O/c1-6(8)7(11)10-4-2-9-3-5-10/h6,9H,2-5,8H2,1H3","QHEOODFMEZZILH-UHFFFAOYSA-N" +"2718","O=C(NCCC(=O)N1CCNCC1)C1=CC=CC=C1","[R1]C1=CC=C(C=C1)C(=O)NCCC(=O)N2CCN(CC2)[R2]","261.325","261.147726848","-0.03","19","2","3","2","4","61.44","C14H19N3O2","InChI=1S/C14H19N3O2/c18-13(17-10-8-15-9-11-17)6-7-16-14(19)12-4-2-1-3-5-12/h1-5,15H,6-11H2,(H,16,19)","AAORKDSWORNGLL-UHFFFAOYSA-N" +"2719","O=C(NCCCCCC(=O)N1CCNCC1)C1=CC=CC=C1","[R1]C1=CC=C(C=C1)C(=O)NCCCCCC(=O)N2CCN(CC2)[R2]","303.406","303.19467704","1.05","22","2","3","2","7","61.44","C17H25N3O2","InChI=1S/C17H25N3O2/c21-16(20-13-11-18-12-14-20)9-5-2-6-10-19-17(22)15-7-3-1-4-8-15/h1,3-4,7-8,18H,2,5-6,9-14H2,(H,19,22)","AYFPGAKMIXKJAK-UHFFFAOYSA-N" +"2720","CN1CCNCC1","[R1]CN1CCN(CC1)[R2]","100.165","100.100048384","-0.39","7","1","2","1","0","15.27","C5H12N2","InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3","PVOAHINGSUIXLS-UHFFFAOYSA-N" +"2721","CC1CCCCC1","[R1]C[C@H]1CC[C@@H](CC1)[R2]","98.189","98.109550448","3.5","7","1","0","0","0","0","C7H14","InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3","UAEPNZWRGJTJPN-UHFFFAOYSA-N" +"2722","CN1CCC2(CCC2)CC1","[R1]C1CC2(C1)CCN(CC2)C[R2]","139.242","139.136099544","2.27","10","2","1","0","0","3.24","C9H17N","InChI=1S/C9H17N/c1-10-7-5-9(6-8-10)3-2-4-9/h2-8H2,1H3","XNPQAUGOBJQWOJ-UHFFFAOYSA-N" +"2723","CN1CCC2(CCCCC2)CC1","[R1]C1CCC2(CC1)CCN(CC2)C[R2]","167.296","167.167399672","3.35","12","2","1","0","0","3.24","C11H21N","InChI=1S/C11H21N/c1-12-9-7-11(8-10-12)5-3-2-4-6-11/h2-10H2,1H3","UDURNMDEDOQZDH-UHFFFAOYSA-N" +"2724","CCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CC[R2]","155.241","155.131014164","1.33","11","1","1","0","3","20.31","C9H17NO","InChI=1S/C9H17NO/c1-4-8(11)10(3)7-9(2)5-6-9/h4-7H2,1-3H3","PRGMVAIJYBIVSM-UHFFFAOYSA-N" +"2725","CCCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCCC[R2]","183.295","183.162314292","2.23","13","1","1","0","5","20.31","C11H21NO","InChI=1S/C11H21NO/c1-4-5-6-10(13)12(3)9-11(2)7-8-11/h4-9H2,1-3H3","XIAXBEKARHHWHB-UHFFFAOYSA-N" +"2726","CCCCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCCCC[R2]","197.322","197.177964356","2.77","14","1","1","0","6","20.31","C12H23NO","InChI=1S/C12H23NO/c1-4-5-6-7-11(14)13(3)10-12(2)8-9-12/h4-10H2,1-3H3","DWAXDWLEAUILPU-UHFFFAOYSA-N" +"2727","CCCCCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCCCCC[R2]","211.349","211.19361442","3.32","15","1","1","0","7","20.31","C13H25NO","InChI=1S/C13H25NO/c1-4-5-6-7-8-12(15)14(3)11-13(2)9-10-13/h4-11H2,1-3H3","VHKJHMHIXWVYPR-UHFFFAOYSA-N" +"2728","CCOCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)COCC[R2]","185.267","185.141578848","1.11","13","1","2","0","5","29.54","C10H19NO2","InChI=1S/C10H19NO2/c1-4-13-7-9(12)11(3)8-10(2)5-6-10/h4-8H2,1-3H3","SFWPRSBBBSMHFR-UHFFFAOYSA-N" +"2729","CCOCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCOCC[R2]","199.294","199.157228912","1.02","14","1","2","0","6","29.54","C11H21NO2","InChI=1S/C11H21NO2/c1-4-14-8-5-10(13)12(3)9-11(2)6-7-11/h4-9H2,1-3H3","FPJCAPAOHUMBLE-UHFFFAOYSA-N" +"2730","CCOCCOCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCOCCOCC[R2]","243.347","243.18344366","0.87","17","1","3","0","9","38.77","C13H25NO3","InChI=1S/C13H25NO3/c1-4-16-9-10-17-8-5-12(15)14(3)11-13(2)6-7-13/h4-11H2,1-3H3","BAWMILAETMOIDM-UHFFFAOYSA-N" +"2731","CCCCOCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)COCCCC[R2]","213.321","213.172878976","2","15","1","2","0","7","29.54","C12H23NO2","InChI=1S/C12H23NO2/c1-4-5-8-15-9-11(14)13(3)10-12(2)6-7-12/h4-10H2,1-3H3","RWKXCXKGHMWQOT-UHFFFAOYSA-N" +"2732","CCOCCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCCOCC[R2]","213.321","213.172878976","1.37","15","1","2","0","7","29.54","C12H23NO2","InChI=1S/C12H23NO2/c1-4-15-9-5-6-11(14)13(3)10-12(2)7-8-12/h4-10H2,1-3H3","SWNQRFHTROWUBK-UHFFFAOYSA-N" +"2733","C#CCCCCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCCCCC#C[R2]","221.344","221.177964356","2.81","16","1","1","0","7","20.31","C14H23NO","InChI=1S/C14H23NO/c1-4-5-6-7-8-9-13(16)15(3)12-14(2)10-11-14/h1H,5-12H2,2-3H3","XGYNAMXAHBGHKC-UHFFFAOYSA-N" +"2734","C#CCCOCCC(=O)N(C)CC1(C)CC1","[R1]CC1(CC1)CN(C)C(=O)CCOCCC#C[R2]","223.316","223.157228912","1.23","16","1","2","0","7","29.54","C13H21NO2","InChI=1S/C13H21NO2/c1-4-5-9-16-10-6-12(15)14(3)11-13(2)7-8-13/h1H,5-11H2,2-3H3","DPSDTKACNDXZRO-UHFFFAOYSA-N" +"2735","CN(CC1(C)CC1)C(=O)CCCCCCN","[R1]CC1(CC1)CN(C)C(=O)CCCCCCN[R2]","226.364","226.204513452","1.47","16","1","2","1","8","46.33","C13H26N2O","InChI=1S/C13H26N2O/c1-13(8-9-13)11-15(2)12(16)7-5-3-4-6-10-14/h3-11,14H2,1-2H3","BBLHGFHBMRVOCY-UHFFFAOYSA-N" +"2736","CCN1CCC(C(=O)N(C)CC2(C)CC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCN(CC2)CC[R2]","238.375","238.204513452","1.72","17","2","2","0","4","23.55","C14H26N2O","InChI=1S/C14H26N2O/c1-4-16-9-5-12(6-10-16)13(17)15(3)11-14(2)7-8-14/h12H,4-11H2,1-3H3","UTOOIISVVHPKKO-UHFFFAOYSA-N" +"2737","CN(CC1(C)CC1)C(=O)C1CCN(C2CCCCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCN(CC2)C3CCC(CC3)[R2]","292.467","292.251463644","3.17","21","3","2","0","4","23.55","C18H32N2O","InChI=1S/C18H32N2O/c1-18(10-11-18)14-19(2)17(21)15-8-12-20(13-9-15)16-6-4-3-5-7-16/h15-16H,3-14H2,1-2H3","GTNZIEZFTHPVNK-UHFFFAOYSA-N" +"2738","CN(CC1(C)CC1)C(=O)CCCOC1CCCCC1","[R1]CC1(CC1)CN(C)C(=O)CCCOC2CCC(CC2)[R2]","267.413","267.219829168","2.82","19","2","2","0","7","29.54","C16H29NO2","InChI=1S/C16H29NO2/c1-16(10-11-16)13-17(2)15(18)9-6-12-19-14-7-4-3-5-8-14/h14H,3-13H2,1-2H3","LEHQUJWAFOPTEN-UHFFFAOYSA-N" +"2739","CN(CC1(C)CC1)C(=O)CCCN(C)C1CCCCC1","[R1]CC1(CC1)CN(C)C(=O)CCCN(C)C2CCC(CC2)[R2]","280.456","280.251463644","3","20","2","2","0","7","23.55","C17H32N2O","InChI=1S/C17H32N2O/c1-17(11-12-17)14-19(3)16(20)10-7-13-18(2)15-8-5-4-6-9-15/h15H,4-14H2,1-3H3","IAJBXTYTHWWUNC-UHFFFAOYSA-N" +"2740","CN(CC1(C)CC1)C(=O)CCC(=O)N(C)C1CCCCC1","[R1]CC1(CC1)CN(C)C(=O)CCC(=O)N(C)C2CCC(CC2)[R2]","294.439","294.2307282","2.04","21","2","2","0","6","40.62","C17H30N2O2","InChI=1S/C17H30N2O2/c1-17(11-12-17)13-18(2)15(20)9-10-16(21)19(3)14-7-5-4-6-8-14/h14H,4-13H2,1-3H3","OOGDMMKDIXZAQQ-UHFFFAOYSA-N" +"2741","CN(CC1(C)CC1)C(=O)CN1CCN(C2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)CN2CCN(CC2)C3CCN(CC3)[R2]","308.47","308.257611644","0.87","22","3","4","1","5","38.82","C17H32N4O","InChI=1S/C17H32N4O/c1-17(5-6-17)14-19(2)16(22)13-20-9-11-21(12-10-20)15-3-7-18-8-4-15/h15,18H,3-14H2,1-2H3","VODSQLAASXFPCD-UHFFFAOYSA-N" +"2742","CN(CC1(C)CC1)C(=O)CN1CCN(C2CNC2)CC1","[R1]CC1(CC1)CN(C)C(=O)CN2CCN(CC2)C3CN(C3)[R2]","280.416","280.226311516","0.15","20","3","4","1","5","38.82","C15H28N4O","InChI=1S/C15H28N4O/c1-15(3-4-15)12-17(2)14(20)11-18-5-7-19(8-6-18)13-9-16-10-13/h13,16H,3-12H2,1-2H3","SKEMZTYQZKQQJL-UHFFFAOYSA-N" +"2743","CN(CC1(C)CC1)C(=O)CN1CCC(CN2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)CN2CCC(CC2)CN3CCN(CC3)[R2]","322.497","322.273261708","1.06","23","3","4","1","6","38.82","C18H34N4O","InChI=1S/C18H34N4O/c1-18(5-6-18)15-20(2)17(23)14-21-9-3-16(4-10-21)13-22-11-7-19-8-12-22/h16,19H,3-15H2,1-2H3","PSSAAJMVUUFYAW-UHFFFAOYSA-N" +"2744","CN(CC1(C)CC1)C(=O)CN1CCC(OC2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)CN2CCC(CC2)OC3CCN(CC3)[R2]","323.481","323.257277296","1.46","23","3","4","1","6","44.81","C18H33N3O2","InChI=1S/C18H33N3O2/c1-18(7-8-18)14-20(2)17(22)13-21-11-5-16(6-12-21)23-15-3-9-19-10-4-15/h15-16,19H,3-14H2,1-2H3","DNQBLCVLRRQEAW-UHFFFAOYSA-N" +"2745","CN(CC1(C)CC1)C(=O)C1CCC(N2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCC(CC2)N3CCN(CC3)[R2]","293.455","293.246712612","1.48","21","3","3","1","4","35.58","C17H31N3O","InChI=1S/C17H31N3O/c1-17(7-8-17)13-19(2)16(21)14-3-5-15(6-4-14)20-11-9-18-10-12-20/h14-15,18H,3-13H2,1-2H3","AAGVPGRIAATBKU-UHFFFAOYSA-N" +"2746","CN(CC1(C)CC1)C(=O)C1CCN(C2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCN(CC2)C3CCN(CC3)[R2]","293.455","293.246712612","1.48","21","3","3","1","4","35.58","C17H31N3O","InChI=1S/C17H31N3O/c1-17(7-8-17)13-19(2)16(21)14-5-11-20(12-6-14)15-3-9-18-10-4-15/h14-15,18H,3-13H2,1-2H3","OIHFSHHBFKKWIT-UHFFFAOYSA-N" +"2747","CN(CC1(C)CC1)C(=O)C1CCN(C(=O)C2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCN(CC2)C(=O)C3CCN(CC3)[R2]","321.465","321.241627232","0.84","23","3","3","1","4","52.65","C18H31N3O2","InChI=1S/C18H31N3O2/c1-18(7-8-18)13-20(2)16(22)15-5-11-21(12-6-15)17(23)14-3-9-19-10-4-14/h14-15,19H,3-13H2,1-2H3","KWUBALCLSXSHBG-UHFFFAOYSA-N" +"2748","CN(CC1(C)CC1)C(=O)C1CCC(NC2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCC(CC2)NC3CCN(CC3)[R2]","307.482","307.262362676","1.8","22","3","3","2","5","44.37","C18H33N3O","InChI=1S/C18H33N3O/c1-18(9-10-18)13-21(2)17(22)14-3-5-15(6-4-14)20-16-7-11-19-12-8-16/h14-16,19-20H,3-13H2,1-2H3","JGXVFLNGEVEDCA-UHFFFAOYSA-N" +"2749","CN(CC1(C)CC1)C(=O)C1CCC(OC2CCNCC2)CC1","[R1]CC1(CC1)CN(C)C(=O)C2CCC(CC2)OC3CCN(CC3)[R2]","308.466","308.246378264","2.08","22","3","3","1","5","41.57","C18H32N2O2","InChI=1S/C18H32N2O2/c1-18(9-10-18)13-20(2)17(21)14-3-5-15(6-4-14)22-16-7-11-19-12-8-16/h14-16,19H,3-13H2,1-2H3","HHSTVIIUVQPURG-UHFFFAOYSA-N" +"2750","CN(CC1(C)CC1)C(=O)CCCCCCO","[R1]CC1(CC1)CN(C)C(=O)CCCCCCO[R2]","227.348","227.18852904","1.73","16","1","2","1","8","40.54","C13H25NO2","InChI=1S/C13H25NO2/c1-13(8-9-13)11-14(2)12(16)7-5-3-4-6-10-15/h15H,3-11H2,1-2H3","NIRYNEYIXPYPSM-UHFFFAOYSA-N" +"2751","CCC1=CC=C(NC(C)=O)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)C[R2]","163.22","163.099714036","1.9","12","1","1","1","2","29.1","C10H13NO","InChI=1S/C10H13NO/c1-3-9-4-6-10(7-5-9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)","HOPWGOFWAPWHDS-UHFFFAOYSA-N" +"2752","CCCC(=O)NC1=CC=C(CC)C=C1","[R1]CCC1=CC=C(C=C1)NC(=O)CCC[R2]","191.274","191.131014164","2.72","14","1","1","1","4","29.1","C12H17NO","InChI=1S/C12H17NO/c1-3-5-12(14)13-11-8-6-10(4-2)7-9-11/h6-9H,3-5H2,1-2H3,(H,13,14)","QHNZLTOFZFYWHB-UHFFFAOYSA-N" +"2753","O=CCN1CCN(C(=O)CO)CC1","[R1]C(=O)CN1CCN(CC1)C(=O)CO[R2]","186.211","186.100442308","-1.59","13","1","4","1","3","60.85","C8H14N2O3","InChI=1S/C8H14N2O3/c11-6-5-9-1-3-10(4-2-9)8(13)7-12/h6,12H,1-5,7H2","GVTKHLKBVZWZOW-UHFFFAOYSA-N" +"2754","CCCOC=O","[R1]CCCOC(=O)[R2]","88.106","88.052429496","0.57","6","0","2","0","3","26.3","C4H8O2","InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3","KFNNIILCVOLYIR-UHFFFAOYSA-N" +"2755","CCCCOC=O","[R1]CCCCOC(=O)[R2]","102.133","102.06807956","0.96","7","0","2","0","4","26.3","C5H10O2","InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3","NMJJFJNHVMGPGM-UHFFFAOYSA-N" +"2756","CCCCCOC=O","[R1]CCCCCOC(=O)[R2]","116.16","116.083729624","1.35","8","0","2","0","5","26.3","C6H12O2","InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3","DIQMPQMYFZXDAX-UHFFFAOYSA-N" +"2757","CCCCCCOC=O","[R1]CCCCCCOC(=O)[R2]","130.187","130.099379688","1.74","9","0","2","0","6","26.3","C7H14O2","InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3","OUGPMNMLWKSBRI-UHFFFAOYSA-N" +"2758","CCOCCOCCOCCOC=O","[R1]CCOCCOCCOCCOC(=O)[R2]","206.238","206.115423676","0.23","14","0","5","0","11","53.99","C9H18O5","InChI=1S/C9H18O5/c1-2-11-3-4-12-5-6-13-7-8-14-9-10/h9H,2-8H2,1H3","NRYWTFACSYJTBW-UHFFFAOYSA-N" +"2759","CCOCCOCCOCCOCCOC=O","[R1]CCOCCOCCOCCOCCOC(=O)[R2]","250.291","250.141638424","0.25","17","0","6","0","14","63.22","C11H22O6","InChI=1S/C11H22O6/c1-2-13-3-4-14-5-6-15-7-8-16-9-10-17-11-12/h11H,2-10H2,1H3","VDWGMQNJAZSDKA-UHFFFAOYSA-N" +"2760","O=COCCOC=O","[R1]C(=O)OCCOC(=O)[R2]","118.088","118.026608672","-0.67","8","0","4","0","5","52.6","C4H6O4","InChI=1S/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2","IKCQWKJZLSDDSS-UHFFFAOYSA-N" +"2761","O=COCCOCCOC=O","[R1]C(=O)OCCOCCOC(=O)[R2]","162.141","162.05282342","-0.65","11","0","5","0","8","61.83","C6H10O5","InChI=1S/C6H10O5/c7-5-10-3-1-9-2-4-11-6-8/h5-6H,1-4H2","JGJDTAFZUXGTQS-UHFFFAOYSA-N" +"2762","O=COCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOC(=O)[R2]","206.194","206.079038168","-0.63","14","0","6","0","11","71.06","C8H14O6","InChI=1S/C8H14O6/c9-7-13-5-3-11-1-2-12-4-6-14-8-10/h7-8H,1-6H2","LPESYAYNMKQFKW-UHFFFAOYSA-N" +"2763","O=COCCOCCOCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOCCOCCOC(=O)[R2]","294.3","294.131467664","-0.6","20","0","8","0","17","89.52","C12H22O8","InChI=1S/C12H22O8/c13-11-19-9-7-17-5-3-15-1-2-16-4-6-18-8-10-20-12-14/h11-12H,1-10H2","JBAXBZGQUOEQEB-UHFFFAOYSA-N" +"2764","O=COCCOCCOCCOCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOCCOCCOCCOC(=O)[R2]","338.353","338.157682412","-0.58","23","0","9","0","20","98.75","C14H26O9","InChI=1S/C14H26O9/c15-13-22-11-9-20-7-5-18-3-1-17-2-4-19-6-8-21-10-12-23-14-16/h13-14H,1-12H2","FDNQADRIROJTIS-UHFFFAOYSA-N" +"2765","CCCCCCCOC=O","[R1]CCCCCCCOC(=O)[R2]","144.214","144.115029752","2.13","10","0","2","0","7","26.3","C8H16O2","InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3","XEAMDSXSXYAICO-UHFFFAOYSA-N" +"2766","CCCCCCCCOC=O","[R1]CCCCCCCCOC(=O)[R2]","158.241","158.130679816","2.52","11","0","2","0","8","26.3","C9H18O2","InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3","AVBRYQRTMPHARE-UHFFFAOYSA-N" +"2767","CCCCCCCCCOC=O","[R1]CCCCCCCCCOC(=O)[R2]","172.268","172.14632988","2.91","12","0","2","0","9","26.3","C10H20O2","InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-12-10-11/h10H,2-9H2,1H3","MOGJOLMSQWGXPA-UHFFFAOYSA-N" +"2768","CCCCCCCCCCOC=O","[R1]CCCCCCCCCCOC(=O)[R2]","186.295","186.161979944","3.3","13","0","2","0","10","26.3","C11H22O2","InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3","BCLJZFLDSCTULJ-UHFFFAOYSA-N" +"2769","CCCCCCCCCCCOC=O","[R1]CCCCCCCCCCCOC(=O)[R2]","200.322","200.177630008","3.69","14","0","2","0","11","26.3","C12H24O2","InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13/h12H,2-11H2,1H3","OASFNORBKVGDRW-UHFFFAOYSA-N" +"2770","CCCCCCCCCCCCOC=O","[R1]CCCCCCCCCCCCOC(=O)[R2]","214.349","214.193280072","4.08","15","0","2","0","12","26.3","C13H26O2","InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h13H,2-12H2,1H3","WPSGFSPBRBRLIQ-UHFFFAOYSA-N" +"2771","CCOCCOCCOCCOCCOCCOC=O","[R1]CCOCCOCCOCCOCCOCCOC(=O)[R2]","294.344","294.167853172","0.26","20","0","7","0","17","72.45","C13H26O7","InChI=1S/C13H26O7/c1-2-15-3-4-16-5-6-17-7-8-18-9-10-19-11-12-20-13-14/h13H,2-12H2,1H3","HJVQUQHXMRXDKL-UHFFFAOYSA-N" +"2772","CCOCCCOC=O","[R1]CCOCCCOC(=O)[R2]","132.159","132.078644244","0.59","9","0","3","0","6","35.53","C6H12O3","InChI=1S/C6H12O3/c1-2-8-4-3-5-9-6-7/h6H,2-5H2,1H3","KMZVRRMSIMRTLJ-UHFFFAOYSA-N" +"2773","CCOCCCCOC=O","[R1]CCOCCCCOC(=O)[R2]","146.186","146.094294308","0.98","10","0","3","0","7","35.53","C7H14O3","InChI=1S/C7H14O3/c1-2-9-5-3-4-6-10-7-8/h7H,2-6H2,1H3","UMUARCVQYPJCFH-UHFFFAOYSA-N" +"2774","CCOCCCCCOC=O","[R1]CCOCCCCCOC(=O)[R2]","160.213","160.109944372","1.37","11","0","3","0","8","35.53","C8H16O3","InChI=1S/C8H16O3/c1-2-10-6-4-3-5-7-11-8-9/h8H,2-7H2,1H3","GGPJCEQMSYBTGL-UHFFFAOYSA-N" +"2775","CCCOCCOC=O","[R1]CCCOCCOC(=O)[R2]","132.159","132.078644244","0.59","9","0","3","0","6","35.53","C6H12O3","InChI=1S/C6H12O3/c1-2-3-8-4-5-9-6-7/h6H,2-5H2,1H3","SCWNVZTWXMKFJJ-UHFFFAOYSA-N" +"2776","CCCOCCCOC=O","[R1]CCCOCCCOC(=O)[R2]","146.186","146.094294308","0.98","10","0","3","0","7","35.53","C7H14O3","InChI=1S/C7H14O3/c1-2-4-9-5-3-6-10-7-8/h7H,2-6H2,1H3","SNUDHFQHXFTBPS-UHFFFAOYSA-N" +"2777","CCCOCCCCOC=O","[R1]CCCOCCCCOC(=O)[R2]","160.213","160.109944372","1.37","11","0","3","0","8","35.53","C8H16O3","InChI=1S/C8H16O3/c1-2-5-10-6-3-4-7-11-8-9/h8H,2-7H2,1H3","LJNIGGFLIKOTHZ-UHFFFAOYSA-N" +"2778","CCCOCCCCCOC=O","[R1]CCCOCCCCCOC(=O)[R2]","174.24","174.125594436","1.76","12","0","3","0","9","35.53","C9H18O3","InChI=1S/C9H18O3/c1-2-6-11-7-4-3-5-8-12-9-10/h9H,2-8H2,1H3","FSUQPVHYEMDLPI-UHFFFAOYSA-N" +"2779","CCCCOCCOC=O","[R1]CCCCOCCOC(=O)[R2]","146.186","146.094294308","0.98","10","0","3","0","7","35.53","C7H14O3","InChI=1S/C7H14O3/c1-2-3-4-9-5-6-10-7-8/h7H,2-6H2,1H3","FAZSOJFTOSWHIW-UHFFFAOYSA-N" +"2780","CCCCOCCCOC=O","[R1]CCCCOCCCOC(=O)[R2]","160.213","160.109944372","1.37","11","0","3","0","8","35.53","C8H16O3","InChI=1S/C8H16O3/c1-2-3-5-10-6-4-7-11-8-9/h8H,2-7H2,1H3","ZBPWQCDPLOWIKW-UHFFFAOYSA-N" +"2781","CCCCOCCCCOC=O","[R1]CCCCOCCCCOC(=O)[R2]","174.24","174.125594436","1.76","12","0","3","0","9","35.53","C9H18O3","InChI=1S/C9H18O3/c1-2-3-6-11-7-4-5-8-12-9-10/h9H,2-8H2,1H3","NLAAPWOEVLXWCX-UHFFFAOYSA-N" +"2782","CCCCOCCCCCOC=O","[R1]CCCCOCCCCCOC(=O)[R2]","188.267","188.1412445","2.15","13","0","3","0","10","35.53","C10H20O3","InChI=1S/C10H20O3/c1-2-3-7-12-8-5-4-6-9-13-10-11/h10H,2-9H2,1H3","JFIJMSJLXZVQNE-UHFFFAOYSA-N" +"2783","CCCCCOCCOC=O","[R1]CCCCCOCCOC(=O)[R2]","160.213","160.109944372","1.37","11","0","3","0","8","35.53","C8H16O3","InChI=1S/C8H16O3/c1-2-3-4-5-10-6-7-11-8-9/h8H,2-7H2,1H3","WWGQZMMRJISYCH-UHFFFAOYSA-N" +"2784","CCCCCOCCCOC=O","[R1]CCCCCOCCCOC(=O)[R2]","174.24","174.125594436","1.76","12","0","3","0","9","35.53","C9H18O3","InChI=1S/C9H18O3/c1-2-3-4-6-11-7-5-8-12-9-10/h9H,2-8H2,1H3","LCBIZBXDFPSWNB-UHFFFAOYSA-N" +"2785","CCCCCOCCCCOC=O","[R1]CCCCCOCCCCOC(=O)[R2]","188.267","188.1412445","2.15","13","0","3","0","10","35.53","C10H20O3","InChI=1S/C10H20O3/c1-2-3-4-7-12-8-5-6-9-13-10-11/h10H,2-9H2,1H3","RVEBRKLXMYRKFO-UHFFFAOYSA-N" +"2786","CCCCCOCCCCCOC=O","[R1]CCCCCOCCCCCOC(=O)[R2]","202.294","202.156894564","2.54","14","0","3","0","11","35.53","C11H22O3","InChI=1S/C11H22O3/c1-2-3-5-8-13-9-6-4-7-10-14-11-12/h11H,2-10H2,1H3","WGDWBGSSZHNECN-UHFFFAOYSA-N" +"2787","CCCOCCOCCOC=O","[R1]CCCOCCOCCOC(=O)[R2]","176.212","176.104858992","0.6","12","0","4","0","9","44.76","C8H16O4","InChI=1S/C8H16O4/c1-2-3-10-4-5-11-6-7-12-8-9/h8H,2-7H2,1H3","QIDVMEZBOGVMJR-UHFFFAOYSA-N" +"2788","CCCOCCOOCCOCCOC=O","[R1]CCCOCCOOCCOCCOC(=O)[R2]","236.264","236.12598836","0.55","16","0","6","0","13","63.22","C10H20O6","InChI=1S/C10H20O6/c1-2-3-12-6-8-15-16-9-7-13-4-5-14-10-11/h10H,2-9H2,1H3","LTJNJVPHGBTZND-UHFFFAOYSA-N" +"2789","CCCOCCOOCCOOCCOCCOC=O","[R1]CCCOCCOOCCOOCCOCCOC(=O)[R2]","296.316","296.147117728","0.5","20","0","8","0","17","81.68","C12H24O8","InChI=1S/C12H24O8/c1-2-3-14-6-8-17-19-10-11-20-18-9-7-15-4-5-16-12-13/h12H,2-11H2,1H3","IRHKWOSNCWKLPF-UHFFFAOYSA-N" +"2790","CCCCOCCOCCOC=O","[R1]CCCCOCCOCCOC(=O)[R2]","190.239","190.120509056","0.99","13","0","4","0","10","44.76","C9H18O4","InChI=1S/C9H18O4/c1-2-3-4-11-5-6-12-7-8-13-9-10/h9H,2-8H2,1H3","ZGBYWRMVBJLHAO-UHFFFAOYSA-N" +"2791","CCCCOCCOOCCOCCOC=O","[R1]CCCCOCCOOCCOCCOC(=O)[R2]","250.291","250.141638424","0.94","17","0","6","0","14","63.22","C11H22O6","InChI=1S/C11H22O6/c1-2-3-4-13-7-9-16-17-10-8-14-5-6-15-11-12/h11H,2-10H2,1H3","PCKWUSMGURZLRN-UHFFFAOYSA-N" +"2792","CCCCOCCOOCCOOCCOCCOC=O","[R1]CCCCOCCOOCCOOCCOCCOC(=O)[R2]","310.343","310.162767792","0.89","21","0","8","0","18","81.68","C13H26O8","InChI=1S/C13H26O8/c1-2-3-4-15-7-9-18-20-11-12-21-19-10-8-16-5-6-17-13-14/h13H,2-12H2,1H3","PUABQECFRQKZGZ-UHFFFAOYSA-N" +"2793","CCCCCOCCOCCOC=O","[R1]CCCCCOCCOCCOC(=O)[R2]","204.266","204.13615912","1.38","14","0","4","0","11","44.76","C10H20O4","InChI=1S/C10H20O4/c1-2-3-4-5-12-6-7-13-8-9-14-10-11/h10H,2-9H2,1H3","JKYZDJMGKDPRDO-UHFFFAOYSA-N" +"2794","CCCCCOCCOOCCOCCOC=O","[R1]CCCCCOCCOOCCOCCOC(=O)[R2]","264.318","264.157288488","1.33","18","0","6","0","15","63.22","C12H24O6","InChI=1S/C12H24O6/c1-2-3-4-5-14-8-10-17-18-11-9-15-6-7-16-12-13/h12H,2-11H2,1H3","KGSOHBJOCNJHIQ-UHFFFAOYSA-N" +"2795","CCCCCOCCOOCCOOCCOCCOC=O","[R1]CCCCCOCCOOCCOOCCOCCOC(=O)[R2]","324.37","324.178417856","1.28","22","0","8","0","19","81.68","C14H28O8","InChI=1S/C14H28O8/c1-2-3-4-5-16-8-10-19-21-12-13-22-20-11-9-17-6-7-18-14-15/h14H,2-13H2,1H3","NGWISJKFIQNSEU-UHFFFAOYSA-N" +"2796","CCCCCCOCCOCCOC=O","[R1]CCCCCCOCCOCCOC(=O)[R2]","218.293","218.151809184","1.77","15","0","4","0","12","44.76","C11H22O4","InChI=1S/C11H22O4/c1-2-3-4-5-6-13-7-8-14-9-10-15-11-12/h11H,2-10H2,1H3","GCNTVPUMIBRIHY-UHFFFAOYSA-N" +"2797","CCCCCCOCCOOCCOCCOC=O","[R1]CCCCCCOCCOOCCOCCOC(=O)[R2]","278.345","278.172938552","1.72","19","0","6","0","16","63.22","C13H26O6","InChI=1S/C13H26O6/c1-2-3-4-5-6-15-9-11-18-19-12-10-16-7-8-17-13-14/h13H,2-12H2,1H3","VIKCMZYXLZBSOB-UHFFFAOYSA-N" +"2798","CCCCCCOCCOOCCOOCCOCCOC=O","[R1]CCCCCCOCCOOCCOOCCOCCOC(=O)[R2]","338.397","338.19406792","1.67","23","0","8","0","20","81.68","C15H30O8","InChI=1S/C15H30O8/c1-2-3-4-5-6-17-9-11-20-22-13-14-23-21-12-10-18-7-8-19-15-16/h15H,2-14H2,1H3","PQSFVVBNKITTKQ-UHFFFAOYSA-N" +"2799","CC(C)OC=O","[R1]CC(C)OC(=O)[R2]","88.106","88.052429496","0.57","6","0","2","0","2","26.3","C4H8O2","InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3","RMOUBSOVHSONPZ-UHFFFAOYSA-N" +"2800","CCC(C)OC=O","[R1]CCC(C)OC(=O)[R2]","102.133","102.06807956","0.96","7","0","2","0","3","26.3","C5H10O2","InChI=1S/C5H10O2/c1-3-5(2)7-4-6/h4-5H,3H2,1-2H3","OAEQYDZVVPONKW-UHFFFAOYSA-N" +"2801","CCCC(C)OC=O","[R1]CCCC(C)OC(=O)[R2]","116.16","116.083729624","1.35","8","0","2","0","4","26.3","C6H12O2","InChI=1S/C6H12O2/c1-3-4-6(2)8-5-7/h5-6H,3-4H2,1-2H3","JNRQSKFTIYCDIP-UHFFFAOYSA-N" +"2802","CC(C)COC=O","[R1]C(C)(C)COC(=O)[R2]","102.133","102.06807956","0.82","7","0","2","0","3","26.3","C5H10O2","InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3","AVMSWPWPYJVYKY-UHFFFAOYSA-N" +"2803","CC(C)CCOC=O","[R1]C(C)(C)CCOC(=O)[R2]","116.16","116.083729624","1.21","8","0","2","0","4","26.3","C6H12O2","InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3","XKYICAQFSCFURC-UHFFFAOYSA-N" +"2804","CCC(CC)OC=O","[R1]CCC(CC)OC(=O)[R2]","116.16","116.083729624","1.35","8","0","2","0","4","26.3","C6H12O2","InChI=1S/C6H12O2/c1-3-6(4-2)8-5-7/h5-6H,3-4H2,1-2H3","YMJOAYHERILFIM-UHFFFAOYSA-N" +"2805","CC(C)CCCOC=O","[R1]CC(C)CCCOC(=O)[R2]","130.187","130.099379688","1.6","9","0","2","0","5","26.3","C7H14O2","InChI=1S/C7H14O2/c1-7(2)4-3-5-9-6-8/h6-7H,3-5H2,1-2H3","ZITKBAJYMFFEGN-UHFFFAOYSA-N" +"2806","CCC(C)CCOC=O","[R1]CCC(C)CCOC(=O)[R2]","130.187","130.099379688","1.6","9","0","2","0","5","26.3","C7H14O2","InChI=1S/C7H14O2/c1-3-7(2)4-5-9-6-8/h6-7H,3-5H2,1-2H3","XVTXGTMFTKXDJM-UHFFFAOYSA-N" +"2807","O=COCOC=O","[R1]C(=O)OCOC(=O)[R2]","104.061","104.010958608","-0.71","7","0","4","0","4","52.6","C3H4O4","InChI=1S/C3H4O4/c4-1-6-3-7-2-5/h1-2H,3H2","PRJDJMAAFPHJFM-UHFFFAOYSA-N" +"2808","O=COCCCOC=O","[R1]C(=O)OCCCOC(=O)[R2]","132.115","132.042258736","-0.28","9","0","4","0","6","52.6","C5H8O4","InChI=1S/C5H8O4/c6-4-8-2-1-3-9-5-7/h4-5H,1-3H2","AIUGKPMSYJIEKV-UHFFFAOYSA-N" +"2809","O=COCCCCOC=O","[R1]C(=O)OCCCCOC(=O)[R2]","146.142","146.0579088","0.11","10","0","4","0","7","52.6","C6H10O4","InChI=1S/C6H10O4/c7-5-9-3-1-2-4-10-6-8/h5-6H,1-4H2","OOPRGQQMVMBKMD-UHFFFAOYSA-N" +"2810","O=COCCCCCOC=O","[R1]C(=O)OCCCCCOC(=O)[R2]","160.169","160.073558864","0.5","11","0","4","0","8","52.6","C7H12O4","InChI=1S/C7H12O4/c8-6-10-4-2-1-3-5-11-7-9/h6-7H,1-5H2","UFUBXBNNMWIXNH-UHFFFAOYSA-N" +"2811","O=COCCCCCCOC=O","[R1]C(=O)OCCCCCCOC(=O)[R2]","174.196","174.089208928","0.89","12","0","4","0","9","52.6","C8H14O4","InChI=1S/C8H14O4/c9-7-11-5-3-1-2-4-6-12-8-10/h7-8H,1-6H2","WOEKTVBXNOBEFH-UHFFFAOYSA-N" +"2812","O=COCCCCCCCOC=O","[R1]C(=O)OCCCCCCCOC(=O)[R2]","188.223","188.104858992","1.28","13","0","4","0","10","52.6","C9H16O4","InChI=1S/C9H16O4/c10-8-12-6-4-2-1-3-5-7-13-9-11/h8-9H,1-7H2","RDIKNDQYKWYAHJ-UHFFFAOYSA-N" +"2813","O=COCCCCCCCCOC=O","[R1]C(=O)OCCCCCCCCOC(=O)[R2]","202.25","202.120509056","1.67","14","0","4","0","11","52.6","C10H18O4","InChI=1S/C10H18O4/c11-9-13-7-5-3-1-2-4-6-8-14-10-12/h9-10H,1-8H2","WQKLUERGZXTGGX-UHFFFAOYSA-N" +"2814","O=COCCCCCCCCCOC=O","[R1]C(=O)OCCCCCCCCCOC(=O)[R2]","216.277","216.13615912","2.06","15","0","4","0","12","52.6","C11H20O4","InChI=1S/C11H20O4/c12-10-14-8-6-4-2-1-3-5-7-9-15-11-13/h10-11H,1-9H2","BNJBVBJUIABNCR-UHFFFAOYSA-N" +"2815","O=COCCCCCCCCCCOC=O","[R1]C(=O)OCCCCCCCCCCOC(=O)[R2]","230.304","230.151809184","2.45","16","0","4","0","13","52.6","C12H22O4","InChI=1S/C12H22O4/c13-11-15-9-7-5-3-1-2-4-6-8-10-16-12-14/h11-12H,1-10H2","FVEWRYUZWRKNLX-UHFFFAOYSA-N" +"2816","O=COCCCCCCCCCCCOC=O","[R1]C(=O)OCCCCCCCCCCCOC(=O)[R2]","244.331","244.167459248","2.84","17","0","4","0","14","52.6","C13H24O4","InChI=1S/C13H24O4/c14-12-16-10-8-6-4-2-1-3-5-7-9-11-17-13-15/h12-13H,1-11H2","XUYQBRUTZWRWED-UHFFFAOYSA-N" +"2817","O=COCCCCCCCCCCCCOC=O","[R1]C(=O)OCCCCCCCCCCCCOC(=O)[R2]","258.358","258.183109312","3.23","18","0","4","0","15","52.6","C14H26O4","InChI=1S/C14H26O4/c15-13-17-11-9-7-5-3-1-2-4-6-8-10-12-18-14-16/h13-14H,1-12H2","WDEUDQXXWHSMAO-UHFFFAOYSA-N" +"2818","O=COCCOCCOCCOCCOCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOCCOCCOCCOCCOC(=O)[R2]","382.406","382.18389716","-0.57","26","0","10","0","23","107.98","C16H30O10","InChI=1S/C16H30O10/c17-15-25-13-11-23-9-7-21-5-3-19-1-2-20-4-6-22-8-10-24-12-14-26-16-18/h15-16H,1-14H2","QRSFAVKVLMJVFK-UHFFFAOYSA-N" +"2819","O=COCCOCCOCCOCCOCCOCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC(=O)[R2]","426.459","426.210111908","-0.55","29","0","11","0","26","117.21","C18H34O11","InChI=1S/C18H34O11/c19-17-28-15-13-26-11-9-24-7-5-22-3-1-21-2-4-23-6-8-25-10-12-27-14-16-29-18-20/h17-18H,1-16H2","SUKGNFNAWJGZPQ-UHFFFAOYSA-N" +"2820","O=COCCOCCOCCOCCOCCOCCOCCOCCOCCOC=O","[R1]C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)[R2]","470.512","470.236326656","-0.53","32","0","12","0","29","126.44","C20H38O12","InChI=1S/C20H38O12/c21-19-31-17-15-29-13-11-27-9-7-25-5-3-23-1-2-24-4-6-26-8-10-28-12-14-30-16-18-32-20-22/h19-20H,1-18H2","UZWXSNJISLLSJL-UHFFFAOYSA-N" +"2821","O=COCCCCOCCOC=O","[R1]C(=O)OCCCCOCCOC(=O)[R2]","190.195","190.084123548","0.13","13","0","5","0","10","61.83","C8H14O5","InChI=1S/C8H14O5/c9-7-12-4-2-1-3-11-5-6-13-8-10/h7-8H,1-6H2","VHYLIVUCRVSMBS-UHFFFAOYSA-N" +"2822","O=COCCCCOCCOCCOC=O","[R1]C(=O)OCCCCOCCOCCOC(=O)[R2]","234.248","234.110338296","0.15","16","0","6","0","13","71.06","C10H18O6","InChI=1S/C10H18O6/c11-9-15-4-2-1-3-13-5-6-14-7-8-16-10-12/h9-10H,1-8H2","HMBFFPDFTOYIND-UHFFFAOYSA-N" +"2823","O=COCCCCOCCOCCOCCOC=O","[R1]C(=O)OCCCCOCCOCCOCCOC(=O)[R2]","278.301","278.136553044","0.16","19","0","7","0","16","80.29","C12H22O7","InChI=1S/C12H22O7/c13-11-18-4-2-1-3-15-5-6-16-7-8-17-9-10-19-12-14/h11-12H,1-10H2","UYEGLRSQEOTNSC-UHFFFAOYSA-N" +"2824","O=COCCCCCCOCCOC=O","[R1]C(=O)OCCCCCCOCCOC(=O)[R2]","218.249","218.115423676","0.91","15","0","5","0","12","61.83","C10H18O5","InChI=1S/C10H18O5/c11-9-14-6-4-2-1-3-5-13-7-8-15-10-12/h9-10H,1-8H2","IWYKANZEIXLTLS-UHFFFAOYSA-N" +"2825","O=COCCCCCCOCCOCCOC=O","[R1]C(=O)OCCCCCCOCCOCCOC(=O)[R2]","262.302","262.141638424","0.93","18","0","6","0","15","71.06","C12H22O6","InChI=1S/C12H22O6/c13-11-17-6-4-2-1-3-5-15-7-8-16-9-10-18-12-14/h11-12H,1-10H2","ZUBKWURIUGRHAH-UHFFFAOYSA-N" +"2826","O=COCCCCCCOCCOCCOCCOC=O","[R1]C(=O)OCCCCCCOCCOCCOCCOC(=O)[R2]","306.355","306.167853172","0.94","21","0","7","0","18","80.29","C14H26O7","InChI=1S/C14H26O7/c15-13-20-6-4-2-1-3-5-17-7-8-18-9-10-19-11-12-21-14-16/h13-14H,1-12H2","YOWHWCNUJZFVCQ-UHFFFAOYSA-N" +"2827","O=COCCCCCCCCOCCOC=O","[R1]C(=O)OCCCCCCCCOCCOC(=O)[R2]","246.303","246.146723804","1.69","17","0","5","0","14","61.83","C12H22O5","InChI=1S/C12H22O5/c13-11-16-8-6-4-2-1-3-5-7-15-9-10-17-12-14/h11-12H,1-10H2","JASXTJYJTWLQMW-UHFFFAOYSA-N" +"2828","O=COCCCCCCCCOCCOCCOC=O","[R1]C(=O)OCCCCCCCCOCCOCCOC(=O)[R2]","290.356","290.172938552","1.71","20","0","6","0","17","71.06","C14H26O6","InChI=1S/C14H26O6/c15-13-19-8-6-4-2-1-3-5-7-17-9-10-18-11-12-20-14-16/h13-14H,1-12H2","VZLVOXPOMWKEHO-UHFFFAOYSA-N" +"2829","O=COCCCCCCCCOCCOCCOCCOC=O","[R1]C(=O)OCCCCCCCCOCCOCCOCCOC(=O)[R2]","334.409","334.1991533","1.72","23","0","7","0","20","80.29","C16H30O7","InChI=1S/C16H30O7/c17-15-22-8-6-4-2-1-3-5-7-19-9-10-20-11-12-21-13-14-23-16-18/h15-16H,1-14H2","RHDYBUCUZPAQKS-UHFFFAOYSA-N" +"2830","O=COCCCCCCCCCCOCCOC=O","[R1]C(=O)OCCCCCCCCCCOCCOC(=O)[R2]","274.357","274.178023932","2.47","19","0","5","0","16","61.83","C14H26O5","InChI=1S/C14H26O5/c15-13-18-10-8-6-4-2-1-3-5-7-9-17-11-12-19-14-16/h13-14H,1-12H2","MCAHSGOJSQXXHG-UHFFFAOYSA-N" +"2831","O=COCCCCCCCCCCOCCOCCOC=O","[R1]C(=O)OCCCCCCCCCCOCCOCCOC(=O)[R2]","318.41","318.20423868","2.49","22","0","6","0","19","71.06","C16H30O6","InChI=1S/C16H30O6/c17-15-21-10-8-6-4-2-1-3-5-7-9-19-11-12-20-13-14-22-16-18/h15-16H,1-14H2","FVMBYEQICYDVRL-UHFFFAOYSA-N" +"2832","O=COCCCCCCCCCCOCCOCCOCCOC=O","[R1]C(=O)OCCCCCCCCCCOCCOCCOCCOC(=O)[R2]","362.463","362.230453428","2.5","25","0","7","0","22","80.29","C18H34O7","InChI=1S/C18H34O7/c19-17-24-10-8-6-4-2-1-3-5-7-9-21-11-12-22-13-14-23-15-16-25-18-20/h17-18H,1-16H2","PCJKGADXSJESKO-UHFFFAOYSA-N" +"2833","O=COCCCOCCOC=O","[R1]C(=O)OCCOCCCOC(=O)[R2]","176.168","176.068473484","-0.26","12","0","5","0","9","61.83","C7H12O5","InChI=1S/C7H12O5/c8-6-11-3-1-2-10-4-5-12-7-9/h6-7H,1-5H2","VQIFKPZAEXEUSP-UHFFFAOYSA-N" +"2834","O=COCCCOCCCOC=O","[R1]C(=O)OCCCOCCCOC(=O)[R2]","190.195","190.084123548","0.13","13","0","5","0","10","61.83","C8H14O5","InChI=1S/C8H14O5/c9-7-12-5-1-3-11-4-2-6-13-8-10/h7-8H,1-6H2","VCFZAHKPZKGYCV-UHFFFAOYSA-N" +"2835","O=COCCCCOCCCOC=O","[R1]C(=O)OCCCOCCCCOC(=O)[R2]","204.222","204.099773612","0.52","14","0","5","0","11","61.83","C9H16O5","InChI=1S/C9H16O5/c10-8-13-5-2-1-4-12-6-3-7-14-9-11/h8-9H,1-7H2","OLKKEVSSWMTCMK-UHFFFAOYSA-N" +"2836","O=COCCCCOCCCCOC=O","[R1]C(=O)OCCCCOCCCCOC(=O)[R2]","218.249","218.115423676","0.91","15","0","5","0","12","61.83","C10H18O5","InChI=1S/C10H18O5/c11-9-14-7-3-1-5-13-6-2-4-8-15-10-12/h9-10H,1-8H2","JUWXGRTWWSEXNU-UHFFFAOYSA-N" +"2837","CCCOCCOCOC=O","[R1]CCCOCCOCOC(=O)[R2]","162.185","162.089208928","0.56","11","0","4","0","8","44.76","C7H14O4","InChI=1S/C7H14O4/c1-2-3-9-4-5-10-7-11-6-8/h6H,2-5,7H2,1H3","UUHRBSPMWBAGRW-UHFFFAOYSA-N" +"2838","CCCOCCOOCCOCOC=O","[R1]CCCOCCOOCCOCOC(=O)[R2]","222.237","222.110338296","0.51","15","0","6","0","12","63.22","C9H18O6","InChI=1S/C9H18O6/c1-2-3-11-4-6-14-15-7-5-12-9-13-8-10/h8H,2-7,9H2,1H3","GKWPEMSWMNIEBI-UHFFFAOYSA-N" +"2839","CCCOCCOOCCOOCCOCOC=O","[R1]CCCOCCOOCCOOCCOCOC(=O)[R2]","282.289","282.131467664","0.46","19","0","8","0","16","81.68","C11H22O8","InChI=1S/C11H22O8/c1-2-3-13-4-6-16-18-8-9-19-17-7-5-14-11-15-10-12/h10H,2-9,11H2,1H3","RKFMLRBJYMUCHS-UHFFFAOYSA-N" +"2840","CCCOCCOOCCOOCCOOCCOCOC=O","[R1]CCCOCCOOCCOOCCOOCCOCOC(=O)[R2]","342.341","342.152597032","0.4","23","0","10","0","20","100.14","C13H26O10","InChI=1S/C13H26O10/c1-2-3-15-4-6-18-20-8-10-22-23-11-9-21-19-7-5-16-13-17-12-14/h12H,2-11,13H2,1H3","GMZHVVTYZJHARO-UHFFFAOYSA-N" +"2841","CCCCOCCOCOC=O","[R1]CCCCOCCOCOC(=O)[R2]","176.212","176.104858992","0.95","12","0","4","0","9","44.76","C8H16O4","InChI=1S/C8H16O4/c1-2-3-4-10-5-6-11-8-12-7-9/h7H,2-6,8H2,1H3","OAMPAPHTQHQVRC-UHFFFAOYSA-N" +"2842","CCCCOCCOOCCOCOC=O","[R1]CCCCOCCOOCCOCOC(=O)[R2]","236.264","236.12598836","0.9","16","0","6","0","13","63.22","C10H20O6","InChI=1S/C10H20O6/c1-2-3-4-12-5-7-15-16-8-6-13-10-14-9-11/h9H,2-8,10H2,1H3","FWHHBOKYZCMYEP-UHFFFAOYSA-N" +"2843","CCCCOCCOOCCOOCCOCOC=O","[R1]CCCCOCCOOCCOOCCOCOC(=O)[R2]","296.316","296.147117728","0.85","20","0","8","0","17","81.68","C12H24O8","InChI=1S/C12H24O8/c1-2-3-4-14-5-7-17-19-9-10-20-18-8-6-15-12-16-11-13/h11H,2-10,12H2,1H3","QAAPRIXQQNIOTF-UHFFFAOYSA-N" +"2844","CCCCOCCOOCCOOCCOOCCOCOC=O","[R1]CCCCOCCOOCCOOCCOOCCOCOC(=O)[R2]","356.368","356.168247096","0.79","24","0","10","0","21","100.14","C14H28O10","InChI=1S/C14H28O10/c1-2-3-4-16-5-7-19-21-9-11-23-24-12-10-22-20-8-6-17-14-18-13-15/h13H,2-12,14H2,1H3","HQAJKQUVFFSENY-UHFFFAOYSA-N" +"2845","CCCCCOCCOCOC=O","[R1]CCCCCOCCOCOC(=O)[R2]","190.239","190.120509056","1.34","13","0","4","0","10","44.76","C9H18O4","InChI=1S/C9H18O4/c1-2-3-4-5-11-6-7-12-9-13-8-10/h8H,2-7,9H2,1H3","CDEJEPAHIIMNOA-UHFFFAOYSA-N" +"2846","CCCCCOCCOOCCOCOC=O","[R1]CCCCCOCCOOCCOCOC(=O)[R2]","250.291","250.141638424","1.29","17","0","6","0","14","63.22","C11H22O6","InChI=1S/C11H22O6/c1-2-3-4-5-13-6-8-16-17-9-7-14-11-15-10-12/h10H,2-9,11H2,1H3","VZOPPTRSDCKXNG-UHFFFAOYSA-N" +"2847","CCCCCOCCOOCCOOCCOCOC=O","[R1]CCCCCOCCOOCCOOCCOCOC(=O)[R2]","310.343","310.162767792","1.24","21","0","8","0","18","81.68","C13H26O8","InChI=1S/C13H26O8/c1-2-3-4-5-15-6-8-18-20-10-11-21-19-9-7-16-13-17-12-14/h12H,2-11,13H2,1H3","ALFLBHKQGKPRQG-UHFFFAOYSA-N" +"2848","CCCCCOCCOOCCOOCCOOCCOCOC=O","[R1]CCCCCOCCOOCCOOCCOOCCOCOC(=O)[R2]","370.395","370.18389716","1.18","25","0","10","0","22","100.14","C15H30O10","InChI=1S/C15H30O10/c1-2-3-4-5-17-6-8-20-22-10-12-24-25-13-11-23-21-9-7-18-15-19-14-16/h14H,2-13,15H2,1H3","NLRVMYHLXHAPFN-UHFFFAOYSA-N" diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/pre_filter.pt b/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/pre_filter.pt new file mode 100644 index 0000000000000000000000000000000000000000..12964cc1de4726695d8897db76243896c61ee5e7 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/pre_filter.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42a86817b56c49da2bf50ecd039532de990d3ecbf7e9d65396e5fca25346ca59 +size 876 diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/pre_transform.pt b/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/pre_transform.pt new file mode 100644 index 0000000000000000000000000000000000000000..b55056e941a0a3da86d96a697ca7e08f598d857c --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/pre_transform.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d1f3eb6d1179ad1ceab1d0fabf921d7e445593d2623299b7dbb9f93bc193c199 +size 888 diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/test.pt b/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/test.pt new file mode 100644 index 0000000000000000000000000000000000000000..fb0e321715c973acbf6993822bfabf67c5181334 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/test.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4deda0224da84756031856df08e86c9b65f6570f1644fae2df79138ccdc38677 +size 438734 diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/train.pt b/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/train.pt new file mode 100644 index 0000000000000000000000000000000000000000..8902ab23978d6253970c09f13a38d6edc0643be8 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/train.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1d3df7fea5fd5bfa16bb8c9568ca75ba3a6656e9b5a56c76acf56d5a63b0a579 +size 3237148 diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/val.pt b/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/val.pt new file mode 100644 index 0000000000000000000000000000000000000000..c6bd6383735c2ed84b32a2f18b525a9024075625 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/processed/val.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1d04fe86ba85ad70dab2445a12ae77c1adc5efce9799c92af2a1ffcc1eaed9ec +size 419712 diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/protac_atom_types.txt b/CupOFMoCA-PROTAC/src/defog/protacs_data/protac_atom_types.txt new file mode 100644 index 0000000000000000000000000000000000000000..96f2f28787cb4926ec28329c0b24d75d2c229ae1 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/protac_atom_types.txt @@ -0,0 +1,9 @@ +7.270637154579162598e-01 +1.153979375958442688e-01 +1.557431221008300781e-01 +7.243866566568613052e-04 +0.000000000000000000e+00 +1.070832367986440659e-03 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/protac_edge_types.txt b/CupOFMoCA-PROTAC/src/defog/protacs_data/protac_edge_types.txt new file mode 100644 index 0000000000000000000000000000000000000000..74449b3373511630fce49a3c799d06f6f9a28ee8 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/protac_edge_types.txt @@ -0,0 +1,4 @@ +8.810374140739440918e-01 +1.041448414325714111e-01 +1.426725462079048157e-02 +5.505050066858530045e-04 diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/protac_n_counts.txt b/CupOFMoCA-PROTAC/src/defog/protacs_data/protac_n_counts.txt new file mode 100644 index 0000000000000000000000000000000000000000..0437d4aaf61bed0e94621b68711b11cbb7115832 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/protac_n_counts.txt @@ -0,0 +1,62 @@ +0.000000000000000000e+00 +0.000000000000000000e+00 +2.149613108485937119e-03 +2.149613108485937119e-03 +8.168529719114303589e-03 +9.028375148773193359e-03 +1.676698215305805206e-02 +2.579535730183124542e-02 +3.697334602475166321e-02 +3.783319145441055298e-02 +5.417025089263916016e-02 +6.276870518922805786e-02 +6.835769861936569214e-02 +7.824591547250747681e-02 +7.222700119018554688e-02 +6.663800776004791260e-02 +6.921754032373428345e-02 +6.276870518922805786e-02 +5.202063545584678650e-02 +4.987102374434471130e-02 +5.374032631516456604e-02 +3.697334602475166321e-02 +3.052450530230998993e-02 +2.278589829802513123e-02 +1.719690486788749695e-02 +1.375752408057451248e-02 +1.246775593608617783e-02 +9.888220578432083130e-03 +6.878762040287256241e-03 +5.588993895798921585e-03 +2.149613108485937119e-03 +3.439381020143628120e-03 +3.009458305314183235e-03 +4.299226275179535151e-04 +8.598452550359070301e-04 +1.289767795242369175e-03 +0.000000000000000000e+00 +8.598452550359070301e-04 +1.289767795242369175e-03 +4.299226275179535151e-04 +4.299226275179535151e-04 +0.000000000000000000e+00 +0.000000000000000000e+00 +4.299226275179535151e-04 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +4.299226275179535151e-04 diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/protac_valencies.txt b/CupOFMoCA-PROTAC/src/defog/protacs_data/protac_valencies.txt new file mode 100644 index 0000000000000000000000000000000000000000..2ed6f26cb5825ee82151e0ea1ea028d9050d9089 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/protac_valencies.txt @@ -0,0 +1,181 @@ +0.000000000000000000e+00 +9.291046112775802612e-02 +6.756007671356201172e-01 +1.567824631929397583e-01 +7.464332133531570435e-02 +6.299014057731255889e-05 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 +0.000000000000000000e+00 diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/raw/smiles_test.txt b/CupOFMoCA-PROTAC/src/defog/protacs_data/raw/smiles_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..a66bd8fb47441a6952cc9e5c7e812083819218dc --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/raw/smiles_test.txt @@ -0,0 +1,260 @@ +C#CC1CCN(C(C)=O)CC1 +CCCCCCCCn1cc(C(N)=O)nn1 +CCC(N)=O +CCCCCCN1CCN(C(=O)CCCCC(=O)Nc2ccccc2)CC1 +CCOCCOCCOCCOCCOCCOCCn1cc(C)nn1 +CCCN1CCN(C(=O)CCCCC(=O)Nc2ccccc2)CC1 +COCCOCCOCCOCCOCCn1cc(C)nn1 +CCCCCC(=O)NCCC +CCCCCCCC(=O)NCCCC +CCCOCC +NCCOCCNC(=O)c1ccc(=O)n(CCOCCN)c1 +CCCCCCCCCN1CCN(C(=O)CCCC)CC1 +CCCCCCNC(=O)c1ccc(N)cc1 +NC(=O)CCCCCNC(=O)c1cncnc1 +CCCCCCCCCCCCN1CCNCC1 +O=CCCOCCOCCOCCC(=O)NCCO +C#CCCCN +O=CN1CCN(CC2CCNCC2)CC1 +CCCNC(=O)CCCC(N)=O +NC(=O)COCCNC(=O)CO +CCOCCn1cc(CNC=O)nn1 +CCCCCCCCCCC(=O)NCCCOCCOCCOCCC +CCc1ccc(N2CCNCC2)cc1 +COCCOCCOCCOCCNC(C)=O +CCCCCOCCOCCOCCCCCC=O +Cc1cn(C(C)C=O)nn1 +O=C(CO)NCCCCCCNC(=O)CO +CCc1ccc(OCCCCC(=O)N2CCN(C3CCNCC3)CC2)cc1 +C#CCC1CNC1 +CCNC(=O)CCC=O +C1CN(CC2CNC2)CCN1 +CC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCO +CCOCCN1CCOC(CNC)C1 +CC1CCN(C(=O)CCC=O)CC1 +CCCCNC(=O)c1ccc(C)cc1 +NC(=O)CCCCCCCCCCNC(=O)c1cncnc1 +CC(=O)NCCNCC=O +CCOCCOCCOCCOCCC(=O)NC +CN(CC1(C)CC1)C(=O)C1CCC(NC2CCNCC2)CC1 +O=CCCCCCNC(=O)CCCCCNC(=O)CO +NCCOCCOCCOCCOCCC(=O)N1CCN(CC=O)CC1 +CC(=O)N1CCN(CCN)CC1 +NCCCOCCOCCOCCCNC(=O)CO +CCCCO +CCN1CCC(C(=O)N(C)CC2(C)CC2)CC1 +CCCCCCCC(=O)N1CCC2(CCN(C=O)CC2)CC1 +CCCNCCCCCCCN +CCc1cn(CCOCCOC)nn1 +NCCCCCCCCCN1CCN(c2ccc(C=O)cc2)CC1 +CCOCCOCCOCCOCCOCCOCCn1ccnn1 +CCCCCCN1CCN(C)CC1 +CCCCCCCCCCC(=O)NCCCNc1ccccn1 +CCCCCCCCCn1cc(CCCO)nn1 +Cc1ccc(C(C(=O)NCCCCCCCCN)N2CCOCC2)cc1 +O=CCCCCCNCC=O +CCOCCOCCOCCC(=O)N1CC(C)C1 +C#CCNC(=O)CCCCCCOc1ccc(/C=N/NC=O)cc1 +CCc1ccc(OCCCCC(=O)N2CCNCC2)cc1 +C#CCOCCCCCn1cc(C(N)=O)nn1 +CCCCOc1ccc(/C=N/N)cc1 +Cn1cc(COCCOCCC=O)nn1 +CCC(=O)N1CCC(C)CC1 +Cc1cn(CCCCCCC=O)nn1 +O=COCCCCCCCCCCCCOC=O +O=C(CO)NCCOCCOCCOCCOCCOCCOCCOCCO +CC(=O)NCCCCC(=O)NCc1ccc(C)cc1 +NCCOCCOCCOCCOCCOCCO +O=CCCCCCCCCCCNC(=O)CCCCCCNC(=O)CO +CCCCCCCCCC(=O)N1CCN(Cc2ccc(C)cc2)CC1 +CCOCCOCCOCC +CCCCC(=O)NCCOCCOCCNC(=O)CCC(N)=O +CCCc1cn(CCOCCOCCOCCNC(C)=O)nn1 +CCOCCOCCOCCOCCO +CCCCCCCCCCC(=O)NCCc1ccccn1 +CCCCC(=O)NCc1ccccc1 +CCC(=O)NCCOCCOCCOCCOCCO +CCCCCCCCCCN +CCOCCOCCOCCOCCOCCOCCN +CCCC(=O)NCCOCCOCC +CCCCCCCNC(=O)CCC +C1CN(C2CCC3(CCNCC3)CC2)CCN1 +CC1CCN(CC2CCN(CC3CNC3)CC2)CC1 +CCCCCNC(=O)CCCC(N)=O +CCCN1CCN(CCNC(=O)CCOCCOCC)CC1 +C#CCN1CCN(CC2CCN(CC=O)CC2)CC1 +CCOCCOCCOCCOCCOCCn1cc(C)nn1 +COCCOCCN +CCC(=O)N1CCNCC1 +O=CN1CCC2(C1)CN(C1CCNCC1)C2 +CC1CCN(CC2CCNCC2)CC1 +OCCOCCCN1CCC(O)CC1 +CC(=O)NCCOCCNC(=O)CN1CCNCC1 +C1CC(CCN2CCC3(CCNCC3)CC2)CCN1 +O=C(CO)NCCOCCCN1CCC(O)CC1 +Cc1cn(CCCC=O)nn1 +CCCCNC(=O)c1ccccc1 +C#CCN1CCN(C(=O)C2(C=O)CC2)CC1 +C1CC(C2CCNCC2)CCN1 +CCOCCOCCOCCOCCOCCOCCOCCO +NCCCCCCCCCCCCNC(=O)CO +NCCCCCCCNC(=O)CO +C#CCN1CCN(C(=O)/C=C/C=O)CC1 +CCCCCC(=O)NCCC#Cc1ccccn1 +O=CCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO +CCCOCCCOCC +Cc1ccc(C2CCNCC2)cc1 +CCCCCCCCCCc1cn(CCCCO)nn1 +NCCN1CCCCC1 +O=Cc1ccc(N2CCNCC2)nc1 +O=CCCCCCCCCCCCO +CCCCOCCOCCOC=O +NCCOCCOCCOCCNC(=O)CCC=O +CC(=O)NCCCCCC(N)=O +CCOCCOCCn1cc(CCCO)nn1 +CCOCCOCCOCCNC=O +CCOCCO +NCCCCN1CCN(c2ncc(C=O)cn2)CC1 +C#CCCCCCC(=O)N(C)CC1(C)CC1 +CCCCCC(N)=O +CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC +CCCOCCOCCn1cc(C(N)=O)nn1 +CCCCOc1ccc(CCNC(=O)CO)cc1 +COCCOCCNC(C)=O +CCNC(=O)COC +CC(=O)NCCOCCOCCC=O +CCNC(=O)COCCOCCOCCOCCOCCOC +CCc1cn(CCOCCOCCOCCOC(=O)NCCO)nn1 +CCCCCCCCCCNC(=O)CCCC +CN(CC=O)CCNC(=O)CO +CCOCCC(=O)N1CCC(C)CC1 +CCCCCCCCNC(C)=O +CCCCCCCCCCCO +CCCN1CCN(CCCN)CC1 +CCCCCCCN1CCN(C(=O)CCCC)CC1 +CCOCCOCCOCCOc1ccc(N)cc1 +CCOCCOCCOCCOCCOCCOCCC=O +O=Cc1ccc(C2CCNCC2)cc1 +CCOCCOCCOCc1cn(CCOCCOC)nn1 +N=Nc1ccc(OCC(=O)NCCNC(=O)CO)cc1 +CCCOCCOCCOCCOCCOCCOCCOCCC +CCCCCCCCCN(C)C +CCC(=O)N1CCC(CN2CCC(CN3CCN(C)CC3)CC2)CC1 +CCCCOCCOOCCOOCCOCOC=O +CCCNCCOCC +CCCn1cc(C)nn1 +CCOCCOCCOCCn1cc(C)nn1 +CC(=O)NCCNC(=O)CN1CCNCC1 +NCCOCCOCCOCCOCCOCC=O +CN(CC1(C)CC1)C(=O)C1CCC(OC2CCNCC2)CC1 +O=CCCCC=O +CN(CC1(C)CC1)C(=O)CCC(=O)N(C)C1CCCCC1 +CC(=O)NCCCCC(=O)NCCO +CCCCCNC(=O)CC +CC(=O)NCCOCCN(C)C(C)C +CCCOCCCn1cc(CCCO)nn1 +CCC(=O)NCCCCCN +COCCOCCO +CC(=O)NCCCCCCCCCCC(N)=O +CCOCCOCCOCCOCC=O +CCC(=O)NCCCCNC(C)=O +CCNC(=O)COCCCCCCOC +CCOCCOCCOCC(=O)N1CCCCC1 +NCCCCCN1CCN(c2ncc(C=O)cn2)CC1 +CCCn1cc(CC)nn1 +CCCCCCCCCC(=O)N1CCCCC1 +CCNC(=O)CCOCCOCCOCCOCCOCC +NC(=O)CCCC(=O)N1CCN(CC=O)CC1 +O=CN1CCC(CN2CCCCC2)CC1 +CCCc1cn(CCOCCOCCOCCOCCOCCOCC)nn1 +O=Cc1ccc(N2CCN(CCCCCCCCCO)CC2)cc1 +CCOCCOCCNC=O +CC(=O)NCC=O +NCC(=O)NCCCCCCCCCCC=O +CCOCCOCCC(=O)NCCOCCOC +SCCCCCCN1CCN(C2CCNCC2)CC1 +COCCOCCOCCOCCOCc1cn(CCN)nn1 +C#CCN1CCN(c2ccc(C=O)cn2)CC1 +COc1cc(N=N)cc(OC)c1OCC(=O)NCCCCNC(=O)CO +CCC(=O)NCCOCCNC(C)=O +COCCOCCNC(=O)c1ccccc1 +CCCCCCCNC(=O)CO +NCC(=O)NCCOCCOCCO +CC1CCN(C(=O)c2ccc(N3CCNCC3)cc2)CC1 +CCCCCCCC(=O)N1CCC(CCC(N)=O)CC1 +CCNC1CCN(C(=O)Cn2cccn2)CC1 +CC=O +C#CCCCCC(=O)NCC=O +O=CCOCCOCCOCCOCCOCCOCCO +CCOCCOCCOCCOCCOCCC(=O)N1CCNCC1 +CCOCCOCCOCCOCCOCCOCCOCCN +CCOCCOCCOCCNC(=O)CC +CCCCNC(=O)CO +COCCOCCOCCOCCOCCOCCOc1ccc(/C=N/N)cc1 +COCCOCCOCCNC(=O)CCC=O +CC(=O)NCCOCCOCCNC(=O)C1CCNCC1 +CCCCCCCCCCCCCC +CCCNCC +CC(=O)NCCOCCOCCNC(=O)CO +Cc1ccc(NCCCCCCN)cc1 +COCCCOCCCO +C#CCNC(=O)CCCCCCOc1ccc(/C=N/NC(C)=O)cc1 +O=CC1CNC1 +NC(=O)COCCN1CCN(CCCC=O)CC1 +C#Cc1ccc(N2CCN(CCCC)CC2)nc1 +C#CCOCCC=O +CCCCCCOCCOCCOCCCCCC=O +CCC1CCN(CC2CNC2)CC1 +CC(=O)OCCCO +NC(=O)CCC(=O)N1CCN(CCCC=O)CC1 +CCCCCCC(=O)NC +COCCOCCOCCn1cc(CC=O)nn1 +CCOCCOCCOCCOCCOCCNC(=O)CC +CNCC(=O)NCCOCCOCCO +CCOCCOc1ccccc1 +CCCCc1cn(CCCCCCCCCCCO)nn1 +C1CC2(C1)CCNCC2 +Cn1cccn1 +Cc1cn(CCCCCCCCCCC=O)nn1 +CCCCCNC(=O)CCCCN1CCNCC1 +Cc1cn(CCO)nn1 +OCCOCCOCCCN1CCC(O)CC1 +CC1CCN(C(=O)c2ccccc2)CC1 +NCCOCCOCCOCCOCCOCCOCCOCCNC=O +CN(CC1(C)CC1)C(=O)CN1CCN(C2CCNCC2)CC1 +NC(=O)CCC(=O)N1CCN(CC=O)CC1 +C#CCOCCOCCc1cc(N)cc(CC)c1 +CCCc1cn(CCOC)nn1 +C#CCCCCCNC +CC(=O)NCCCC(=O)N1CCNCC1 +O=COCCOC=O +CCCNC(=O)CCCCCCNC(=O)CO +CCCOCCCCCCn1cc(CCCO)nn1 +NCCCCCCCCCCN +CCCNC(=O)CCCn1cc(CCC)nn1 +CCc1ccc(C)c(F)c1 +Nc1ccc(C(=O)NCCCN2CCC3(CCNCC3)CC2)cc1 +CCOCCOCCOCCOCCOCCOCCNC(C)=O +NCCCCCCCC=O +NCCOCCOCCOCCC=O +O=C(CN1CCNCC1)NCCCCO +NCCOCCOCCOCC(=O)NCCCO +CCN +COCCOCCOCCOc1ccc(/C=N\NC(C)=O)cc1 +O=CCCCCCn1cc(CO)nn1 +CCCCCCCCCCCNC(=O)CCC=O +C#Cc1ccc(N2CCN(CCC)CC2)nc1 +C#CCCC(=O)NCC=O +CN(CCOCCOCCOCCOCCO)C(=O)CCN +O=CCCCCCCC(=O)N(CC=O)CCS +CCCCCCNC(=O)CCCNCCC +CCCCCNC(=O)CCCn1cc(CCCC)nn1 +CCC(=O)NCCOCCNCCC=O +CCNC(=O)COCCOCCOC +CCCCCCCC(=O)NC +COCCOCCOCCOCCNC(=O)c1ccc(=O)n(CCOCCOCCOCCOC)c1 +CCNC(=O)CCCOc1ccc(CC)cc1 +COc1cc(N=N)cc(OC)c1OCC(=O)NCCCN +O=CN1CC2(C1)CN(C1CCNCC1)C2 +NC1CCC2(CC1)CNC2 +CCOCCCN diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/raw/smiles_train.txt b/CupOFMoCA-PROTAC/src/defog/protacs_data/raw/smiles_train.txt new file mode 100644 index 0000000000000000000000000000000000000000..3994642127a2121deb3ca3ea472bb534f07fc309 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/raw/smiles_train.txt @@ -0,0 +1,2070 @@ +CCCOCCOCCOCCOCCC +CCCCOCC +CCOCCOCCn1cc(CCCCCCCCC=O)nn1 +C#CCOCCOCCOCC +NCCc1ccc(/N=N/c2ccc(NC(=O)CO)cc2)cc1 +NCCOCCOCCOCCc1cn(COCCOCCOCCC=O)nn1 +COCCOCCOCCOCCOCCN +CCN(C)CCNC=O +CNCCN(C)CCCCCCO +O[C@H]1C[C@H](OCCCN2CCNCC2)C1 +COCCOCCOCCOCCOc1ccc(/C=N/N)cc1 +CCOCCOCCOCCOCCn1ccnn1 +CCCCCCNC +NCCCCC(=O)NCc1ccc(CN)cc1 +CCCCCC(=O)NC(C)C +O=CCc1ccc(N2CCNCC2)cc1 +CC(=O)NCCOCCOCCOCCO +CCCCC(=O)N1CCN(CC=O)CC1 +CC(=O)N1CCC(O)CC1 +CCCCCCCCCNC=O +C#CCOCCOCCOCCN +CCC(=O)NCCCCCCCCN +CCCCCCCCCCNC(=O)CCCNCCC +COc1cc(N=N)cc(OC)c1OCC(=O)NCCCCCNC(=O)CO +O=C(Cn1cccn1)NCCCn1ccnn1 +NCCOCCOCCOCCOCCOCCNC=O +C#Cc1ccc(N2CCNCC2)nc1 +CCCCCCNC(=O)Cn1cccn1 +CCCCCCCNC(=O)CCCNCCC +CNc1ccc(N2CCC(CN)CC2)cc1 +CCCCCCCCNC(=O)C1CNC1 +CC(=O)NCCCNC(=O)CO +NCc1ccc(CNC=O)cc1 +NCCCCCCCCCCCC=O +CC(N)CCO +NCCCCCCNC(=O)CO +CCCCCCOc1ccc(CCNC(=O)CO)cc1 +CC(=O)NCCOCCOCCN +CCCCCC(=O)N1CCN(C)CC1 +O=C(CO)NCCOCCC(=O)N1CCC(O)CC1 +CC(=O)NCCOCCn1cc(CCCCC(=O)N2CCNCC2)nn1 +CC(=O)NCCOCCOCCOCCOCCNC(=O)CCC(=O)N1CCNCC1 +CCCCCO +CC(=O)NCCCCNC(=O)CN1CCNCC1 +CCCCCCCCCCNC(=O)CO +CCc1ccc(OCCCCC(=O)N2CC(CN3CCNCC3)C2)cc1 +CC(=O)N1CCCC2(CCNCC2)C1 +O=CCCCCCN1CCNCC1 +CCCCc1cn(CCCCCCCCO)nn1 +CCCc1cn(CCOCCOCCOCC)nn1 +O=CCC1CC2(CNC2)C1 +OCCCCCCN1CCN(C2CCNCC2)CC1 +O=CCCOCCOCCOCCC(=O)NCCCO +CCCCCCCCNC=O +CCCCCCCCN1CCN(C(=O)CO)CC1 +C#CCOCCn1cc(CCCO)nn1 +CCNCCOCCN +CCCCCCC(=O)N1CCNCC1 +CCC(=O)NCCCCCCN +C#CCCCCCNC(C)=O +CCCCCCCCOc1ccccc1 +O=CCCCC(=O)NCC=O +O=CCN1CCN(C(=O)CO)CC1 +CCCCCCOCCCCCOCCCC +CCCOCCOCCOCCN +NCCOCc1cn(CC=O)nn1 +CCCCOc1ccc(/C=N\NC(C)=O)cc1 +CC(=O)NCCCCCCCCNC(=O)CO +CCC(=O)NCCCCC=O +CCNC(=O)CCCCNC(C)=O +CCCCCCNC(C)=O +O=CCOCCOCCO +SCCCCCCNC1CCNCC1 +CCCCc1cn(CCCCCCCO)nn1 +CCOCCn1cc(CCCCO)nn1 +CCCCCCCCCC=O +O=CCOCCOCCOCCn1ccnn1 +CCOCCOCCOCCOCCOCCOCCOCCOCCNC(C)=O +C#CCCC(N)=O +CCCCCCOCCOCCOCCOCCOCCOCCCCCC=O +CC1CCN(CC2CN(CC3CCNCC3)C2)CC1 +NCCOCCC(=O)NCCCCCCC=O +C#CC1CN(C2CCNCC2)C1 +CCCCOCCCCCOCCCCCCNC=O +CCCCCCCCNC(=O)c1ccc(C)cc1 +NCCOCCC(=O)NCCC=O +CCCNCCCCN +CN(CC1(C)CC1)C(=O)CCCOC1CCCCC1 +CN(CC1(C)CC1)C(=O)C1CCC(N2CCNCC2)CC1 +CCNC(=O)CN(CCS)C(=O)CCC=O +NCCCN +Cc1ccc(C(C(=O)NCCOCCOCCN)N2CCOCC2)cc1 +NCCOCCOCc1c[nH]nn1 +CC(=O)NCCOCCOCCOCCn1cc(CO)nn1 +CCCCOCCCC +O=CC[SH](=O)=O +CC(=O)N1CC2(CCNCC2)C1 +CCCCN(C)C +CCCCc1cn(CCCCCCCCCCO)nn1 +NCCCCCN1CCCCC1 +C#CCCNC +Cc1ccc(NCCN)cc1 +CCOCCOCCOCCOc1ccccc1 +O=CC1CC1 +SCCCCCCCN1CCN(C2CCNCC2)CC1 +CCOCCOC[C@@H](N)COCCOCCOC +NCCOCCOCCOCCC(=O)N1CCN(CC=O)CC1 +N#CC1(N2CCN(C=O)CC2)CNC1 +CCOCCOCNC(=O)CCCO +O=CCCCCCCCNC(=O)CCC=O +NCC(=O)NCCCCCCC(=O)NCCCCCCCCCC=O +NCCCCCCC=O +CCCCCOCCCOC=O +COCCOCCOCCOCCOCCOC +CCC(=O)N1CCC(CCCC(=O)N2CCNCC2)CC1 +C#CCN1CCN(CC#CCNC(=O)CCCCCCC=O)CC1 +CCC(=O)NC +CCCCCCCNC +C#CCCOCCC(=O)N(C)CC1(C)CC1 +CCCCCCCCCN1CCN(C2CCNCC2)CC1 +NCCCOCc1cn(CC=O)nn1 +CC(=O)NCCCCCCCCC=O +CC1CCN(CC2CCN(C3CCNCC3)CC2)CC1 +NCCOCCOCCO +O=COCCCCCCCCCOC=O +CCC(=O)N1CCC(O)CC1 +O=CC1CCNCC1 +COCCOCCOCCOCCOCCNC(=O)c1ccccc1 +CCOCCOCCOCCOCCOCCC=O +Cn1cc(COCCOCCOCCO)nn1 +CCCCC(=O)N1CCNCC1 +CC(C)N(C)CCCNC(=O)CO +COCc1ccccc1 +CC(=O)NCCCC(N)=O +COCCOCCOc1ccc(/C=N/N)cc1 +CCCCCCCOc1ccc(/C=N/N)cc1 +NCCCNC(=O)c1ccccc1 +CCCCCc1cn(C)nn1 +O=COCCCCCOC=O +CC(=O)NCCCNC(C)=O +CCOCCOCCOCCOCCOCCn1cc(CCCCCO)nn1 +C#CCNC(=O)CCCOc1ccc(/C=N/NC(C)=O)cc1 +COCCO +CCCCCCCCC(=O)NC +CCCc1cn(CCOCCOCC)nn1 +NC(=O)COCCOCCN1CCN(CC=O)CC1 +CCOCCOCCOCCOC +CCCCCCCCCCC(=O)NCCOCC +Cn1cc(COCCOCCOCCOCCO)nn1 +CCCc1cn(CCCO)nn1 +CCN1CCN(c2ccc(C=O)cn2)CC1 +NCCCCNC(=O)c1ccc(CO)cc1 +O=CNCCCCCCCC(=O)N1CCNCC1 +Cc1ccc(C#CC2CCNCC2)nc1 +CCCCOc1ccc(CCNC=O)cc1 +O=CCCCCCCCCNCC=O +CCCCCCOC +CCCNCCCC(=O)NCCOC +CCCCCCCCCCCC +C#CCNC(=O)CCCCOc1ccc(/C=N/NC(C)=O)cc1 +COCCOc1ccc(/C=N/NC=O)cc1 +Cc1ccc(C(C(=O)NCCOCCOCCOCCN)N2CCOCC2)cc1 +CCCNCCOCCOC +OCCCCN1CCNCC1 +CCCCOCCOOCCOOCCOOCCOCOC=O +O=COCCOCCOCCOCCOCCOCCOCCOC=O +CCCCCNC(=O)CO +CCCOCCOCCOCCOCCOCCC +CCCCCCNC(=O)/C=C/C(N)=O +C#CCN1CCN(CC#CCNC(=O)CCCCC=O)CC1 +CCOCCOCCOCCOCCOCCC(=O)NC +Nc1ccc(C(=O)NCCCN2CCNCC2)cc1 +C1CN(C2CC3(CCNC3)C2)CCN1 +O=C(COCCS)N1CCNCC1 +CN1CCN(CC2CCN(CC3CCN(C(=O)CO)CC3)CC2)CC1 +CC(=O)NCCOCCOCCn1ccnn1 +NCCCOCCOCCOCCCNC(=O)CCC=O +CN(CC1(C)CC1)C(=O)CN1CCN(C2CNC2)CC1 +O=C(CO)NCCOCCC(=O)N1CC(O)C1 +CCCCCCOCCOCCOC +C#CCOCC +CCC(C)CCOC=O +CCOCCOCCNC(=O)CCC=O +CCCCc1cn(CCOCC)nn1 +CC1(C)CCNCC1 +OCCCCCCO +CCc1ccc(OCCCCC(=O)N2CCN(C3CNC3)CC2)cc1 +CCCN1CCN(C(C)=O)CC1 +NCCOCCOCC(N)=O +CCOCCCOC=O +CCCOCCCOCCC +C#CCNC(=O)COCCOCCOCCOCCOc1ccc(/C=N/NC(C)=O)cc1 +O=CCCCCCCCCCCCCCCCO +O=CCOCCOCCOCCOCCO +CCCCC(=O)NCCOCCOCCOCCOCCOCC +CCOCCOCCOC +C#CCCCCCC +NCCOCCO +CCCCCCCCCCCN1CCN(CC=O)CC1 +CN1CCN(CCOCCOCCOCCO)CC1 +Cc1cccc(CN)c1 +CCNC(=O)CN(CCS)C(=O)CCCCCCCCC=O +NCC1CN(CCCCCCCC=O)C1 +CCCNCCCC(=O)NCCOCCOCCOCC +CCCCCCCCCC(N)=O +NC(=O)CCCCCO +COCCOCCOCCOCCN +COCCOCCOCCOCCOCC=O +CCN1CCNCC1 +CCOCCOCCOCCN +CCCCCCNCCC +C#CCNC(=O)CCCCCCCOc1ccc(/C=N/NC=O)cc1 +C#CCOc1ccccc1 +CCC(C)CC +CCOCCOCCOCCOCCOCCn1cc(CCC=O)nn1 +NC(=O)COCCOCCOCCO +COCCCCOc1ccccc1 +CC(=O)NCCCCCCCCCC=O +CCOc1ccc(OC)cc1 +CC(=O)NCCCCNCC=O +CCCCN1CCN(CCCCN)CC1 +NC(=O)COCCOCCCCCCC=O +O=CCOCCOCCOCC=O +CN(CC1(C)CC1)C(=O)CN1CCC(CN2CCNCC2)CC1 +NCCCCCCCCCC=O +CC(=O)NCCCCCCCO +CCCCNC(=O)COCCOCCOCCOCC=O +O=CC1CCNC1 +CCCOCCO +CCCNC(=O)C(c1ccc(C)cc1)N1CCOCC1 +CCOCCOCCOCCN(C)C(=O)CCN +CCCCCCCCCN +O=CCCCCCC=O +CCCCCCCC(=O)N1CCC1 +CCCCCn1ccnn1 +CC(C)CCCOCCOCCOCCOCCO +O=CN1CC2(CNC2)C1 +COc1cc(N=N)cc(OC)c1OCC(=O)NCCCCCCN +COCCOCCOCCO +CC(=O)NCCCCCCC(=O)N1CCNCC1 +CCCCCCCCC(=O)N1CCN(c2ccccc2)CC1 +CCCC(=O)N1CCN(C)CC1 +NC(=O)CCC(=O)NCCCCCC=O +CCCn1cc(CCCC=O)nn1 +CCOCCOCCOCCOCCOCC(=O)NCCC#Cc1ccccn1 +CCCCCCCCn1cc(CO)nn1 +C#CCN1CCN(C(=O)CCC=O)CC1 +CCCCCNC(=O)COc1ccc(CC)cc1 +CCCCC(=O)NCCC +CCCCN1CCN(C(=O)CCCCC(=O)Nc2ccccc2)CC1 +CCCCCCCCO +O=CCOCCn1ccnn1 +CCOCCOCCOCCOCCOCCn1cc(CCCC=O)nn1 +OC1CCC2(CC1)CCN(CC1CCNCC1)CC2 +NCCCCCC(=O)N1CCNCC1 +CCCCCCOCCCCCOCCCCCC=O +C#CCNC(=O)COCCOc1ccc(/C=N/NC=O)cc1 +CCCCCCCc1cn(CCCN)nn1 +CCCCCCCOc1ccc(NC(=O)CCC=O)cc1 +SCCCCCCN1CCNCC1 +CCCCCNC(=O)Cn1cccn1 +COCCN1CCN(c2ccc(C=O)nc2)CC1 +c1ccc(O[C@H]2C[C@H](OC3CCN(CCN4CCN(c5ccon5)CC4)CC3)C2)nc1 +CCOCCOCCOCC(=O)NCCC#Cc1ccccn1 +COCCCOCCCCCO +CCC(=O)NCCOCCOCCOCCOCCN +C#CCOCCOCCN +CCCNCCCC(=O)NCC +c1ccc(OCCN2CCN(CC3CCNCC3)CC2)cc1 +CCCCC1CCNCC1 +CCCCCCCC(=O)N1CC(C)C1 +CCCCCCCCOCC +CCCCC(=O)N1CCN(C)CC1 +O=CCCOCCOCCCO +Nc1ccccc1 +CCCCOc1ccc(/N=N/c2ccc(C=O)cc2)cc1 +CC(=O)NCCCC=O +O=CNCCCCCC(=O)N1CCNCC1 +CCCCC(=O)NC +CCC(=O)NCCCCCCCCCCC=O +CC(=O)NCCOCCOCCOCC=O +CCOCCOCCOCCOCCNC(=O)CCC=O +CC(=O)NCCOCCOCCn1cc(C)nn1 +CCCCCOCCOCOC=O +C#Cc1ccccc1 +CCCCCCOC=O +CCCCCCCCN1CCN(C(=O)CCCC)CC1 +COCCOCCOCCOCCOCCOc1ccc(/C=N/N)cc1 +C1NCC12CNC2 +CCCCCCNC(=O)COCC(N)=O +Cc1cn(CCOCCN)nn1 +C#CCOCCOCC +NCC(=O)NCCCCn1cc(CN)nn1 +O=CCCCCCn1cc(CCOCCCCC=O)nn1 +CCCCCCOCC +CC(N)=O +C#CCCC1CNC1 +CCCCCCCCCCNC=O +CCOCCOCCOCCn1cc(CO)nn1 +COCCOCCOCCn1cc(C)nn1 +CCOCCOCCn1cc(C=O)nn1 +CCCOCCOCC +CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC=O +CCC(=O)NCCCCCCNC(=O)CO +O=C(CO)NCCCCNC(=O)CO +C#CCCN +NCCOCCC(=O)NCCOCCC=O +O=C(CO)NCCNC(=O)CO +CC(C)CCOC=O +C#CCCCCN1CCNCC1 +O=CCCCCCCNC(=O)CCCCCCNC(=O)CO +CCCCCN1CCNCC1 +O=C(CO)NCCCCCCCCCCO +COCCOCC=O +CCC(=O)NCCCCN +O=COCCCCCCCCOC=O +C#CCCCCCN +CC(=O)NCCOCCOCCOCCOCCN +CCCCNC(=O)CCCCCO +CCCCCCCCNC(=O)c1ccc(N)nc1 +O=CCCCCCCNC(=O)CO +O=CCCC(=O)N1CCC(CC2CCNCC2)CC1 +CCCCc1cn(CCC(=O)NCCCCCC(N)=O)nn1 +CCCCCCOCCOC +NCC(=O)NCC(=O)NCC=O +C1CC(N2CCNCC2)CCN1 +O=CCCCCNC(=O)CCC=O +CCCCCCCC(N)=O +CCNC(=O)COc1ccc(CC)cc1 +CCCOc1ccc(/C=N/N)cc1 +O=CCCCCCNC(=O)CO +CC(=O)NCCOCCOCCOCCOCCn1cc(C=O)nn1 +O=CCCCCCCC=O +O=CCCCNCC=O +CCCC(=O)NC +CCC(=O)NCCOCCOCCO +CCCCCCCCCC(=O)NCCCCn1cccn1 +CCOCCOCCOCCOCCN +O=CCCCCNC(=O)CCCC=O +CC#CC +CCOCCOCCN +CCCCCCCCCCC(=O)Nc1ccc(CC)cc1 +C#CCCN1CCN(C(=O)N2CCN(CC)CC2)CC1 +CCN1CCN(C(C)=O)CC1 +O=CCOCCO +CCCNC(=O)CN1CCN(C=O)CC1 +CN(CC1(C)CC1)C(=O)C1CCN(C(=O)C2CCNCC2)CC1 +CCCCCCCCCCNC(=O)Cn1cccn1 +SCCCN1CCNCC1 +CCOCCOCCO +CC(=O)NCCOCCN +CCN1CC(C=O)C1 +CCCCCNC(=O)CCCOc1ccc(CC)cc1 +C1CNCCN1 +NCCOCCC(=O)N1CCN(CC=O)CC1 +CCCCCCNC(=O)CCCCCOc1ccc(CC)cc1 +CCCNC(=O)CCCCCNC(=O)CO +CC1CCN(CC2CNC2)CC1 +CCOCCOCCn1cc(CCCCO)nn1 +O=CCCCNC(=O)CO +O=CCCC(=O)NCCOCCOCCOCC=O +C#CCNC(=O)CCCCCOc1ccc(/C=N/NC(C)=O)cc1 +CCc1ccc(C)cc1 +C#CCOCCOCCn1cc(C(N)=O)nn1 +CC(=O)NCCOCCOCCOCCN +CCCCCCNC(=O)CCCOc1ccc(CC)cc1 +CCOc1ccc(OCCO)cc1 +CCOCCNC(=O)CC +NCCOCCNC=O +O=CCCCCNC(=O)Cn1cc(CO)nn1 +CCOCCOCCNC(=O)CCN +NCCOCCOCCC(=O)N1CCN(CC=O)CC1 +CCNC(C)=O +CCC(=O)NCCCCCCCCCCCC=O +COCCN1CCN(c2cnc(C=O)cn2)CC1 +C#CCNC(=O)COCCOCCOCCOCCOc1ccc(/C=N/NC=O)cc1 +Cn1cc(COCCOCCOCCC=O)nn1 +CCCNCCCC(=O)NCCOCCOC +CCCCCCCCCNC(=O)CCCC +CCOCCOCCC(=O)N1CC(O)C1 +CCCOC +CCCCCCOc1ccc(/C=N/NC=O)cc1 +C#CCCCCCN1CCNCC1 +CCCNC(=O)CCOCCOCCOCCOCC +CCC1CCN(CC2CCNCC2)CC1 +CCCCOCC(=O)N(C)CC1(C)CC1 +NCCCCNC(=O)c1ccc(N)cc1 +CCCCCOCCOOCCOOCCOCCOC=O +Cc1ccncc1 +CC1CCN(C)CC1 +CCCCCOCCOOCCOCOC=O +CCCCCNC(=O)C1CCNCC1 +CCCOCCOOCCOOCCOOCCOCOC=O +NCCCCCCCCCCC=O +C#CCNC(=O)COCCOCCOCCOc1ccc(/C=N/NC(C)=O)cc1 +CCCCCCCCCNC(=O)CC=O +CCNC(=O)CN1CCN(C(=O)CC)CC1 +C1CCC2(CC1)CCNCC2 +O=CCC1CCN(CC2CCNCC2)CC1 +CCOCCOCCOCCOCCOCC=O +CCc1cn(CCCO)nn1 +NCCCCNC(=O)CCCC=O +CCCCCCCN1CCN(c2ccc(C=O)cc2)CC1 +O=CCN1CCNCC1 +COc1cc(N=N)cc(OC)c1OCC(=O)NCCCCCCNC(=O)CO +CCn1cc(CCCC(N)=O)nn1 +CCCCCNC(=O)CN1CCN(C(=O)CC)CC1 +CCCCCCCN1CCN(c2ncc(C=O)cn2)CC1 +CCNC=O +O=CCCCO +CCCOCCOCCOCCNC(=O)CO +CCOCCOc1cccc(CN2CCCCC2)c1 +CCCc1cn(CCOCCOCCOCCOCC)nn1 +CCOCCOCCOCCn1cc(COCC)nn1 +CCCCCCCNC(=O)CCC=O +CCCCOCCN +O=CCOCCOCCOCCOCCNC(=O)CO +O=COCCCCOCCOCCOCCOC=O +CCCCNC(C)=O +C#CCCCn1cccn1 +CCCOCCOCCN(C)C=O +CCCNC(=O)CCCCCOc1ccc(CC)cc1 +NCCCCCCCCO +C#CCOCCOCCOCCOCCOCCOCC +CCCCCCCCCCN(C)CCC +CCCCCCCCCCN1CCN(CC=O)CC1 +CCCOCCOOCCOCCOC=O +CCCN1CCN(c2ccc(C=O)cc2)CC1 +CC1CCNC1 +CCC(=O)NCCc1ccccn1 +CCOCCOCCOCCOCCOC=O +CCCCCCCCCCNC(=O)CCCCN1CCNCC1 +CCC(CC)OC=O +CCOCCOCCNC(=O)CCC(N)=O +CC1CN(CC2CCNCC2)C1 +NCCNC(=O)CO +CCCCCCCCCNCCC +CCCCCCOCCOCCOCCOCCOCCOCCCCC +CCCn1cc(CNc2ccc(OCCOCCOCC)cc2)nn1 +CCCCCCCn1cc(CO)nn1 +C#CCNC(=O)COCCOCCOCCOc1ccc(/C=N/NC=O)cc1 +CCCN1CCN(c2cnccn2)CC1 +O=CCOCCOCCNC(=O)C1=NC(c2nc3ccc(O)cc3s2)SC1 +CCCCCCCCCCCN(C)CCC#Cc1ccccn1 +CC1CN(CC2CN(C(=O)CCC=O)C2)C1 +O=CN1CCN(C2CNC2)CC1 +CCCCCCCCCc1cn(CCC(=O)NCCCCCC(N)=O)nn1 +O=COCCCCCCCCCCOC=O +CCOCCOCCOCCOCCN(C)CC=O +CCNC(=O)CN1CCN(C=O)CC1 +CCCCCCOCCOOCCOOCCOCCOC=O +CCOCCCN1CCC(O)CC1 +O=CCCCCCCCCC=O +CC(=O)N1CCC2(CCNC2)CC1 +CC(=O)NCCOCCOCCOCCn1ccnn1 +CCCCNC(=O)Cn1cccn1 +CCCC(=O)NCCC#Cc1ccccn1 +CCCCCCCCCN1CCN(CCC#Cc2ccccn2)CC1 +CCC(=O)NCCOCCOCCOCCOCCn1cc(C)nn1 +CCc1cn(CC=O)nn1 +CCCCc1cn(CCOCCO)nn1 +C#CCCCCCN1CCCCC1 +CCCNC(=O)CCCCOc1ccc(CC)cc1 +CCCCc1cn(C)nn1 +CCCCCCCCCCCN1CCNCC1 +CCCOCCOCCOCCCN +C#CCCCCCCCC +CCCCCNC(=O)CCCCCCOc1ccc(CC)cc1 +CCC(=O)N1CCC(CCN2CCNCC2)CC1 +CCCCCCOCCCCCCOCCCCCC=O +CCCCCCCCC(=O)Nc1ccc(CC)cc1 +Cc1cn(CCCO)nn1 +CCC(=O)NCCCCCC=O +O=C(CO)NCCCCCCCO +CCCCCCCN(C)C +CCCCCCCC=O +CC(=O)NCCOCCOCCOCCNC(=O)CN1CCNCC1 +CCOCCOCCOCc1cn(CCCC=O)nn1 +CCCCOCCOC=O +COCCOCCOCCOC +CCCCc1cn(CCOCCOCC)nn1 +O=CCCCn1cc(COCCOCCO)nn1 +CC(=O)OCCCCO +CCOCCOCCOCCOCCOCCOCCn1cc(CC)nn1 +CNCC(=O)NCCOCCO +COCCOCCOCCNC(=O)c1ccccc1 +CCOCCN1CCN(CCOCCN)CC1 +COCCOc1ccc(/C=N/N)cc1 +COC=O +CNCC(=O)NCCCCCO +CC1CCN(C2CCNCC2)CC1 +NCC(=O)NCCCCCCC(=O)NCCCCCCCCC=O +CCCCN1CCN(C)CC1 +CCCCCNC(=O)c1ccc(N)cc1 +C +CCOCCOCCOCC=O +CCOCCOCCOCCOC=O +CCOCCN1CCCCC1CNC=O +CCCCCCCCN1CCC1 +C1CN(CC2CCNCC2)C1 +CCCCOCCCOC=O +CC(=O)NCCOCCOCCOCCOCCC(N)=O +O=CCCC(=O)NCCCCCCCCNC(=O)CO +CCCc1cn(CCCN)nn1 +CCCCCCNC(=O)CCCCN1CCNCC1 +CCCCCCCCCCCC(=O)NCC +CC(=O)NCC(=O)N1CCNCC1 +CCOCCn1cc(COCC)nn1 +CCCCOCCCCOC +O=CN1CCCN(C2CNC2)CC1 +CCOCCOCCOCCOCCOCCOCCOCCNC=O +CCCCC(=O)NCCOCCOCCOCCOCC +CCCCCCC=O +CN(C=O)CCCN(C)c1ccc(CCCO)cc1 +CC(=O)NCCOCCOCCOCCOCCOCCn1cc(C)nn1 +CNC(=O)C(N)CCCCCNC(=O)CO +C#CCNC(=O)CCCCCCCOc1ccc(/C=N/NC(C)=O)cc1 +CC(=O)N1CCN(C(=O)c2ccccc2)CC1 +O=CN1CCN(CC2CNC2)CC1 +CCCNCCOCCOCCOCC +C1CC(OCCN2CCNCC2)CCN1 +CN(CC1(C)CC1)C(=O)CCCN(C)C1CCCCC1 +Cc1cn(CCCCCO)nn1 +NCCOCCOCCn1ccnn1 +Cc1cn(CC=O)nn1 +CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC +CCCCCCC1CCNCC1 +CCCCCCNC(=O)CCCCCCOc1ccc(CC)cc1 +CCCc1cn(CC=O)nn1 +CCCN +O=CNCCOCCCOCCCOCCNC(=O)CO +CCOc1ccc(CC)cc1 +CCCCc1cn(C(C)C=O)nn1 +CCN1CCN(c2cnc(C=O)cn2)CC1 +CCCCCN1CCN(CC2CCNCC2)CC1 +CCCCn1cc(C)nn1 +NC(=O)CCCCCCCCCO +CCOCCNC(C)=O +COCCCOCC=O +O=CCN1CCC(CNC=O)CC1 +CCCCCCCCCCN1CCN(C(=O)CCCC)CC1 +CN1CCN(CCN2CCC(O[C@H]3C[C@H](O)C3)CC2)CC1 +CCCn1ccnn1 +CCCOCCOCCOCCn1ccnn1 +OCCOCCOCc1c[nH]nn1 +CCCCNC(=O)/C=C/C(N)=O +CCCOCCCCCn1cc(C(N)=O)nn1 +CCCN1CCN(c2ccc(C=O)cn2)CC1 +NCCOCCOCCOCCOCCNC(=O)CO +CNC(=O)[C@@H](CN)NC(=O)CO +NCC1CN(CCCCCCC=O)C1 +COCCNC(=O)c1ccccc1 +NC(=O)CCCCCCO +CCCN1CCN(CC2CCNCC2)CC1 +CCCCOCCCCOCCCCC(=O)NC +CCNC(=O)c1ccccc1 +CCc1ccc(OCCCCC(=O)N2CCN(CC3CNC3)CC2)cc1 +CCCCCOCCOCCOC=O +CCCCCCCCC(=O)NCCCCC +CCNC(=O)CCCCCCOc1ccc(CC)cc1 +CC(=O)N1CCC2(CNC2)C1 +CCC(=O)NCCCNC(C)=O +CCCNCCCC(=O)NCCOCCOCCOCCOCC +CCCCCCCCCCC(=O)NC +O=CN1CC2CC(C1)CN(C1CCNCC1)C2 +CCOCCOCCC(=O)NCCCO +C#CCCCCCCCCCCO +OCCOCCOCCOCCO +NCCN1CC2(CCCCC2)C1 +Nc1ccc(/N=N/c2ccc(NC(=O)CO)cc2)cc1 +CCCCCCCCCCCCCN1CCN(C(=O)CO)CC1 +O=CCCCCCCCCCCCCCCCCCO +O=CCCCCCCCCCCCC=O +COCCCOCCN +CC1(F)CCNCC1 +O=CCC1CCNCC1 +C#CCCC1CCNCC1 +CCCCCCCCCC +O=COCCCCOCCCOC=O +O=CNCCCCCCCNC(=O)CO +CNCCOCCOCCOCCO +CCCCCCCCCCNC(=O)CCC +CCCCCCOCCOCC=O +COCCOCCC(F)(F)CCO +CCOCCOCCOCCOCCOCCOCCn1cc(CCCCCCCCC=O)nn1 +CCNC(=O)CCOCCOCCOCCOCC +CCCCC(=O)Nc1ccc(CC)cc1 +CC1CCN(c2ncc(C=O)cn2)CC1 +CC(=O)NCCOCCOCCO +CC(=O)NCCOCCOCC(N)=O +O=CC1CCN(CC2CNC2)CC1 +CCOCCOCCOCCOCCn1cc(CCCCO)nn1 +CCCCCNC(=O)CCCn1cc(CC)nn1 +OCCCCO +OCCn1ccnn1 +NCCOCCOCCOCCOCCO +O=CN1CCC(CN2CCC(O)CC2)CC1 +NCCOCCOCCN1CCCCC1 +CCCC(=O)NCCOCCOCCOCCOCCOCC +OCCCCn1cc(CNCc2ccccc2)nn1 +CCCCCCOCCOCCOCCOCCOCCOCC=O +CCOCCOCCn1cc(CNC=O)nn1 +CC(=O)NCCCCCCCCC(=O)N1CCNCC1 +CCOCCOCCOc1cccc(CN2CCCCC2)c1 +NC(=O)COCCOCCN1CCN(CCCC=O)CC1 +O=CCCCCCn1ccnn1 +CCC1CCN(CC2CCNC2)CC1 +CCN1CCN(CC2CCN(C(=O)CO)CC2)CC1 +CCCCc1cn(CCO)nn1 +CCCOc1ccc(CNC(=O)CO)cc1 +C#CCCCC=O +C#CCN1CCN(CC#CCNC(=O)C2(C=O)CC2)CC1 +O=CNCCOCCOCCO +NCCCCCCCCCCCNC(=O)CO +OCCCCCCCCCCO +O=CN1CCCCC1 +CCCCCCCCCCCNCCCC +O=CCCCNC(=O)CCC=O +CCCN1CCN(c2cnc(C=O)cn2)CC1 +CCn1cc(CCCC=O)nn1 +CC(=O)N1CC2(CCNC2)C1 +CCOCCOCCOCCNC(=O)CN +CCCNCCC +CCCOCCOCCOCCCNC(C)=O +O=CN1CCC(F)CC1 +C#CCN1CCN(CC#CCNC(=O)CCCC=O)CC1 +NCCOCCC(=O)NCCCC=O +CCNC(=O)COCC(N)=O +CC(=O)NCCOCCn1cc(C)nn1 +C#CCOCCN +O=C(C1CCC1)N1CCNCC1 +Cc1ccc(N)cc1 +CCOCCOCCN(C)CC=O +CCOCCOCCOCCOCCNC(=O)c1ccc(N)cc1 +CCCNC(=O)CC +CCCOc1ccc(C)cc1 +CCCNCCOCCOCCOC +CCCOCCOCCOCC(=O)NCCOCCOCCN +CCCN(C)CCOCCNC(=O)CN +NCC(=O)NCC=O +CCN1CCN(CC)CC1 +OCCOCCOCCOCCOCCO +CCCOCCN(C)C +CCOCCOCC +CCC(=O)NCCCCCCCCNCC=O +CCCCCCC(=O)N(C)CCN(C)C +CCCCNC(=O)CCCC(N)=O +Cc1cn(CC(N)=O)nn1 +O=CCN1CCC2(CCNCC2)CC1 +O=CCCCCCCNCC=O +CCCOCCOCCOC=O +CCOCCOCCOc1ccc(N)cc1 +CCNC(=O)CN(CCS)C(=O)CCCCCCCCCCC=O +O=CCC1CCN(CCC2CCNCC2)CC1 +O=CNCCOCCOCCOCCOCCNC(=O)CO +NC(=O)CCOCCOCCOCCOCCNC(=O)CO +CCCCCCCCCCNCCC +Cc1cn(CCCCCCO)nn1 +CCCCCNC(=O)CCCNC(C)=O +CCCCCCC(=O)NCCc1ccccn1 +CCCCCCCCCCC(=O)NCC +NCCCCCCCCNC(=O)CO +CCCNCCCC(=O)NCCOCCOCCOC +C#CCOCCOCCOCCC=O +COCCOCCOCCOCCOc1ccc(/C=N\NC(C)=O)cc1 +C1CC(CN2CCN(CC3CCNCC3)CC2)CCN1 +CCCOCCOCCOCCCNC(=O)CO +CCCOCCCN +CC(=O)N1CCC(C2CCN(C(=O)CO)CC2)CC1 +O=C(CO)N1CCCCC1 +CN1CCN(C(=O)CN2CCCCC2)CC1 +CCOCCOCCOCCC(=O)OCC +CCOCCOc1ccc([C@H](C)N)cc1 +CCCCCN1CCCCC1 +NC(=O)COCCOCCO +CCCN(C)CCOCCOCCO +CCCNC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCC +NC(=O)COCCOCCNC(=O)CO +O=CCCCCCCCO +OCCCCCn1cc(CNCc2ccccc2)nn1 +CCCNC(=O)CCCn1cc(CC)nn1 +CCOCCNC=O +Cc1cn(CCOCC=O)nn1 +C#CCNC(=O)CCCCCOc1ccc(/C=N/NC=O)cc1 +CCCCCCOCCCCCCOCCCCCC +CCOC(=O)CCOCCOCCn1cc(C)nn1 +COCCOCCn1cc(C)nn1 +CC(=O)NCCC=O +CCCCCOCCCCCOCCCCCC=O +NCc1cn(CCCCNC(=O)CO)nn1 +CCCCCCCC(=O)N1CCN(C)CC1 +CCCCOCCOOCCOCCOC=O +CCOCCOCCOCCOCCn1cc(C(N)=O)nn1 +c1ccc(OC2CCN(CC3CCN(c4ccon4)CC3)CC2)nc1 +CNCCOCCOCCOCC=O +COCCOCCOC +CCCCN(C)C(C)C +NCCOCCOCC=O +CC(=O)NCCCCCCCC=O +CCCCCCNC(=O)CCCCOc1ccc(CC)cc1 +CCCCCCOCCCCOCCCCOCCCCOCCCCCC=O +CC(=O)N1CCC(CN2CCNCC2)CC1 +CCCOCCC(=O)NCC +CCn1cc(C)nn1 +CCCCCCCn1cc(CCCCCCO)nn1 +CCCC(=O)NCCCN +C#CCCCCC(=O)Nc1ccccc1 +C#CCCCCCCN1CCN(C2CCNCC2)CC1 +CCOCCOC=O +CC(=O)NCCCCCO +CCCOCCOCCN(C)C +c1ccc(O[C@H]2C[C@H](OC3CCN(CCOc4ccon4)CC3)C2)nc1 +CC(=O)NCCOCCOCCNC(=O)CCC(=O)N1CCNCC1 +CCCCCN1CCN(CCCC(N)=O)CC1 +CCCCCn1cc(CCCC=O)nn1 +O=CCCC(=O)NCCCCCCNC(=O)CO +CCCOCCOOCCOOCCOCCOC=O +O=C(CO)Nc1ccc(/N=N/c2ccc(NC(=O)CO)cc2)cc1 +CCOCCOCCOCCn1cc(CCCO)nn1 +NC(=O)CCCCCCCNC(=O)CO +CCCCCCCCCNC(=O)CCC=O +NCCOCCOCCOCCOCCOCCOCCOCCC=O +OCCCN1CCNCC1 +CCCCC(=O)NCCCCCC(N)=O +CCCC(=O)NCC +CCOCCOCCNC(=O)CN +CCCCc1cn(CCCCCO)nn1 +CCCCCCNC(=O)CCCn1cc(CCCC)nn1 +O=CNCCCCCCNC(=O)CO +CCC(=O)NCCCCCCO +CCOC=O +CCCCCCOCCCCCCOCC +CCCCCN1CCN(c2ncc(C=O)cn2)CC1 +CNC1CCN(C(=O)Cn2cccn2)CC1 +CCOCCOCc1cn(CCCN)nn1 +COCCN1CCN(c2ccc(C=O)nn2)CC1 +NCCOCCOCCOCCN +CCCCCCCCCCCCC(=O)NCCc1ccccn1 +CCC(=O)Nc1ccc(CC)cc1 +CCC(=O)NCCOCCOCCOCCOCC=O +CCCCCCCCN +CCNC(=O)CC=O +CCCCCOCCCCOC=O +c1ccncc1 +NCCOCC=O +NCCOCCOCCOCCNC=O +Cc1cn(CCOCCOCCN)nn1 +O=COCCCCCCCCCCOCCOCCOC=O +Cc1cn(CCOCCOCCOCCN)nn1 +CCCCCC(=O)Nc1ccc(CC)cc1 +CC(=O)NCCCCCCCNC(=O)CCC(=O)N1CCNCC1 +CC(=O)NCCCO +OCCCn1cc(CNCc2ccccc2)nn1 +CCCOc1ccc(CCNC(C)=O)cc1 +CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN +CC(=O)NCCOCCOCCOCC(N)=O +CCOCCOCc1cn(CCCC=O)nn1 +Cc1cn(C)nn1 +CCCCCCC(=O)N1CCN(c2ccccc2)CC1 +O=C(CCOCCO)N1CCC(O)CC1 +CC(=O)NCCCCCNC(=O)CCC(=O)N1CCNCC1 +CCCCc1cn(CCCC(=O)NCC)nn1 +CCCCNC(=O)COCC(N)=O +CCCCCCCNC(=O)c1ccccc1 +CCOCCOCCOCCn1cc(CCCC(N)=O)nn1 +CCCCCNC(=O)CCCCCOc1ccc(CC)cc1 +O=COCCOCCOC=O +O=C(c1ccccc1)N1CCC2(CCC2)CC1 +CCCCCCCCCCCCCCN1CCN(C(=O)CO)CC1 +CCCCCNC(=O)CCCC +CCC(=O)NCCCN +Cn1cc(COCCOCCOCCOCCOCCC=O)nn1 +CCCCCCCCCO +CCCCCCOCCOCCOCCOC +CNC(=O)Cn1cccn1 +CCCCCCCCCCC=O +O=CCCCCCCCCCSC=S +CCCc1cn(CCCC=O)nn1 +O=CCCOCCOCCOCCOCCOCCC(=O)NCCCO +O=CCS +CCCCCCCC(=O)Nc1ccc(CC)cc1 +CC(=O)NCCOCCOCCNCC=O +CCCCCCCCCCNC(=O)c1ccc(N)nc1 +c1ccc(OCCN2CCN(CCCC3CCNCC3)CC2)cc1 +O=CCC1CCNC1 +CC(=O)N1CCC(CCC(=O)N2CCC3(CCN(C=O)CC3)CC2)CC1 +COCCCCCOCCN +COc1ccc(/C=N\NC(C)=O)cc1 +CCCCc1cn(CCCCCC=O)nn1 +CCC(=O)NCCOCCOC +CCCCCCCCCCCCN +NCCOCCOCCOCCNC(=O)c1ccccc1 +CCOCCOCCOCCOCCOCCOCCOCCC=O +CCC#Cc1cnn(C)c1 +O=CCNCC=O +CCCNc1ccc(OCCOCCOCC)cc1 +CCCCCC1CCNCC1 +CCC(=O)NCCCC=O +O=CCCOCCOCCC(=O)NCCCO +OCCCCCCn1cc(CNCc2ccccc2)nn1 +CCCN1CCNCC1 +CC(=O)NCCOCCOCCOCCNC(C)=O +CC(=O)NCCOCCOCC(=O)NCCOCCO +CCC1CCNCC1 +CC1CC2(CNC2)C1 +O=COCCCOC=O +CCNC(=O)CCCC(N)=O +CCCCCCCCC=O +CNCC(=O)NCCCCO +C1CN(C2CNC2)CCN1 +CCOCC=O +C#CCCCNC(C)=O +CCOCCOCCOCCC(=O)N1CCCCC1 +NCC1CCN(C(=O)CO)CC1 +O=CCCCCCCCCCNC(=O)CCCCCCNC(=O)CO +CCC(=O)NCCOCCOCCOCC=O +CCCCCOc1ccc(/N=N/c2ccc(C=O)cc2)cc1 +NCCCNC(=O)CO +CCOCCC(=O)N(C)CC1(C)CC1 +C#CCOCCOCCOCCOCC +CCCCCCCCCCCNC=O +COCCOCCOCCOCCOCCOCCO +CCCC=O +NCC=O +CCCCCCCCCN1CCNCC1 +CCCCCCCN1CCN(C(=O)CO)CC1 +Cc1cn(CCCCO)nn1 +CCCCCCCCCCCN1CCN(C(=O)CO)CC1 +CCCCCNC(=O)CCCCOc1ccc(CC)cc1 +CCCCCCCC(=O)NCCC +CCCCCCCCCCNC(=O)CCC=O +CCCOCCCN1CCN(C)CC1 +CCCCc1cn(CCCCO)nn1 +CCCOCCCCOC=O +CN1CCC2(CCCCC2)CC1 +CCCCCOCCOOCCOCCOC=O +O=CCn1ccnn1 +COCCCOc1ccccc1 +CCOCCOCCOCCOCCC=O +CCOCCn1cc(C)nn1 +CCCCCOCCCCCOC=O +C#CCCCC(=O)N1CCNCC1 +CCCCCCCCCNC(=O)CCCNCCC +CCCCOCCOOCCOOCCOCCOC=O +O=COCCOCCOCCOCCOCCOCCOC=O +CCCCCCCCCn1cc(CO)nn1 +COCC(F)(F)COc1ccccc1 +CCCCCCCNC(=O)CCCCN1CCNCC1 +CNC(=O)[C@@H](Cc1ccc(CN)cc1)NC(=O)CO +CCCCNC(=O)CCCn1cc(CCC)nn1 +CCCCOCCCCOCC=O +CCCCc1cn(CCC)nn1 +NC(=O)CCCCCCCCO +COCCOCCOCCOCCOc1ccc(/C=N/NC=O)cc1 +CCCCCCNC(=O)CCC=O +O=C(CCOCCOCCO)N1CC(O)C1 +CCCCCCCCCNC(=O)CC +CCCCCCCn1cc(COCCOCC)nn1 +Cc1cn(CCCCCCCC=O)nn1 +CCCCCCCCCCCCCNC(=O)CCC=O +CCCCCCCCCCCC(=O)NCCCCC +CCCC(N)=O +CC(=O)NCCCN(C)C(C)(C)CCC#N +CCCn1cc(COCCOCCOCCOC)nn1 +CCOCCOCCOCCOCCC(=O)N1CCC(C)CC1 +CN1CCN(c2ccc(C=O)cc2)CC1 +CCCOCCCCCOC=O +CCOCCOCCOCCOCCOCCn1cc(CCCCC=O)nn1 +CCCCCCCn1cc(C)nn1 +NCCC(=O)NCC=O +NCCCCNC(=O)CO +NCCCCCCS +CCOCCOCCC(=O)NCCN +NCCOCCOCCC(=O)NCCOCCC=O +CCCNC(=O)CCOCCOCCOCC +CNC(=O)CCCC=O +C#CCCOc1ccccc1 +C[C@H]1CN(CCOc2ccccn2)CCN1CCOc1ccon1 +O=CCCCCNCC=O +CCOCC(=O)N(C)CC1(C)CC1 +CCCCCNC(=O)CC=O +CCCNC(=O)Cn1cccn1 +CCCCNC(=O)CCCCOc1ccc(CC)cc1 +COc1cc(N=N)cc(OC)c1OCC(=O)NCCCNC(=O)CO +CC(=O)NCCNC(C)=O +CCOCCOCC=O +NCCCCCCCCN1CCN(c2ccc(C=O)cc2)CC1 +NCCOCCOCCNC(=O)CON +COCCOCCOCCN +CCCOCCCCOCCCNC(C)=O +CCCCCNC(=O)CCCCCNC(C)=O +CCCCC(=O)NCCOCCOCCOCC +CC(=O)OCCCCCCO +O=COCCCOCCCOC=O +CCCCCCOCCOCC +O=CNC1CCC1 +O=CCCCCCCCNCC=O +COCCCCCCOC +CCOCCOCCOCCC=O +NCCCCC(=O)NCCN +O=COCCCCOCCOC=O +CC(=O)NCCOCCOCCOCCNCC=O +CCCCCCCC +Nc1ccc(C(=O)NCCCN2CC3CC2CN3)cc1 +O=CN1CCC(CN2CCC[C@@H](F)C2)CC1 +NCCCCCNC(=O)CCCC=O +Cc1cn(CCOCCOCCOCCOCCN)nn1 +CCCCCOC +CCCCC(N)=O +O=CNCCOCCOCCNC(=O)CO +CCCCCOCCCCOCCCC +CCCCNC(=O)CC +CCCCCCCCCCN(C)CCC#Cc1ccccn1 +CCCCOCC=O +CCCOCCCOCCC=O +CN1CCN(CCOCCOCCO)CC1 +C#CCNC(=O)COCCOCCOc1ccc(/C=N/NC=O)cc1 +CCCCCCCCCCCN +CCOCCOCCOCCOCCOCCn1cc(CCCCO)nn1 +CCCCOCCOCOC=O +CCC(=O)NCCCCNC(=O)CO +CCCCCCCNCCC +CCOCCOCCOCCOCCOCCOCCOCCNC(C)=O +Cc1nn(CC(=O)NCCO)c(C)c1/N=N/c1ccc(CN)cc1 +CCCC(=O)NCCOCCOCC(=O)NCC +CCCOC=O +CC1CN(C2CCNCC2)C1 +CCc1ccc(NC(C)=O)cc1 +CC1CN(C(=O)C2CCNCC2)C1 +CCOCCOCCNC(=O)CO +CCNC(=O)COCCOCCOCCOCCOCC +O=CCCCCCCCCCCCCNCC=O +CCCNCCOCCOCCOCCOCC +CCCCCCCCC(=O)NCCC#Cc1ccccn1 +O=CCOCCOCCn1ccnn1 +O=C(CN1CCNCC1)NCCOCCO +CCCCCCCCNCCC +COCCOCCOCC(=O)N1CCNCC1 +C1CN(C2CC3(CNC3)C2)CCN1 +CCCCCCCCCCC(N)=O +CCNC(=O)CCOCCOCCOCCOCCO +CCOCCOCCOCCC(=O)N1CCNCC1 +C#CCCCCCCCC(=O)NCCC +Nc1ccc(C(=O)NCCN2CCNCC2)cc1 +CC(=O)NCCOCCOCCOCCOCCNCC=O +CCNC(=O)/C=C/C(N)=O +CC(=O)NCCCCCC=O +CCCCCCCCCC(=O)NCCC#Cc1ccccc1 +CCCCCn1cc(C)nn1 +CCCN(C)CCOCCNC(C)=O +O=CCCCCCOCCc1cn(CCCC=O)nn1 +NCCCCCCN1CCN(c2ccc(C=O)cc2)CC1 +O=C(CCCS)N1CCNCC1 +CCOCCCOCC +C[C@H]1CCNC1 +O=CNCCOCCOCCOCCOCCOCCO +CCCCCCCN1CCN(c2ccccc2)CC1 +CCCCCN1CCN(C(=O)CCCCC(=O)Nc2ccccc2)CC1 +CNC(=O)COCCOCCOCCNC(C)=O +NCCOCCN +O=CCOCCn1cc(CNC=O)nn1 +CC(=O)NCCCNCC=O +CCCCCC=O +CCCCCOCCOOCCOOCCOOCCOCOC=O +N=Nc1ccc(OCC(=O)NCCCCCCN)cc1 +O=CCCCCCCCCNC(=O)CCCCCCNC(=O)CO +CCOCCOCCOCCOCCOc1ccc(N)cc1 +CCCCCCCCCC(=O)N1CCN(C)CC1 +CCOCCOCCC(=O)N1CCNCC1 +CCOCCC(N)=O +CCN1CCN(c2ncc(C=O)cn2)CC1 +CCN1CCN(c2ccc(C=O)cc2)CC1 +CN(CC1(C)CC1)C(=O)C1CCN(C2CCCCC2)CC1 +CCOCCCCCOC=O +CCCCCCCCN1CCN(c2ccc(C=O)cc2)CC1 +O=CCCCCCCCCCC=O +CC(=O)NCCC(=O)N1CCNCC1 +CCCNCCOCCOCCOCCN +O=C(CO)NCCCCCCCCO +NCCCNC(=O)CCCCCCNC(=O)CO +CCCOCCOCCN +CCCCc1cn(CCOCCOCCOCCOCCOCC)nn1 +CCOCCC(=O)NC +CCCCc1cn(CCCC(=O)NCCOCCOCCNC=O)nn1 +COCCOCCOCCNC=O +NC=O +NCCCCCCCCC=O +CCCCCCCCCCCCC(=O)NCC +CCCCCCC(=O)Nc1ccccc1 +CCC(=O)NCCOCCN +CCCCCCc1cn(CCCCCCCCO)nn1 +COCCN1CCN(c2ncc(C=O)cn2)CC1 +CCOCCOCCOCCn1cc(CC)nn1 +SCCCCNC1CCNCC1 +NCCCC=O +C1CNC1 +CCCN1CCC(C)CC1 +CCCCc1cn(CCCCCCCCCO)nn1 +Cn1cc(C(=O)N2CCC(C=O)CC2)nn1 +CCCOc1ccc(/C=N/NC=O)cc1 +CCCCCCN1CCN(CC2CCN(C(=O)CO)CC2)CC1 +CCCC(=O)NCCCCCC(=O)NCC +CCCCCOCCOC=O +NCCCn1cc(COCCOCCOCCOCc2cn(CC=O)nn2)nn1 +CCCNCCCCCCCCN +CNCCOCCOCCOCCOCC=O +CCCCCOCCOOCCOOCCOCOC=O +C1CCN(CC2CNC2)CC1 +Cc1nn(CC=O)c(C)c1/N=N/c1ccc(CNC(=O)CCC(N)=O)cc1 +CCCCN1CCN(CCCCNC(=O)CCC=O)CC1 +CCC1CCN(CCC2CCNCC2)CC1 +COCCN1CCN(c2ccc(C=O)cc2)CC1 +CCCCNC(=O)CCCNCCC +C1CCN(C2CCNCC2)CC1 +CCCOCCOCCOCCCNC(=O)CCC=O +CCCCCC(=O)N1CCC2(CCNC2=O)CC1 +CC1CCN(CC2CCN(CC3CCNCC3)CC2)CC1 +CN1CCN(C=O)CC1 +CC1CCN(C(=O)CCCN)CC1 +CCOCCOCCNC=S +CC(=O)NCCCCCNC(=O)CO +CCCNCCCC(=O)NC +CCCCC(=O)NCCc1ccccn1 +C#CCOCCCn1cc(CCCO)nn1 +CCCCCn1cc(CN2CCNCC2)nn1 +O=CCCCCCCCCCCCNC(=O)CCCCCCNC(=O)CO +CC1CN(C(=O)CC=O)C1 +O=CCCCCCCCCCCNCC=O +O=COCCCCCCOCCOCCOCCOC=O +CCCCCCC(=O)N(C)CC1(C)CC1 +C#CCN1CCN(CC=O)CC1 +CN1CCN(CC2CCN(CC3CCN(C=O)CC3)CC2)CC1 +C#CCCCCC=O +O=COCCOCCOCCOCCOCCOC=O +CCCCNC +NCC(=O)N1CCNCC1 +CCCNCCOCCOCCN +CCOCCOCCOCCn1cc(C=O)nn1 +O=CCO +O=CCOCCNC=O +O=CN1CCCC1 +OCCCCCCCCn1ccnn1 +CCCCCCCCCCCNCCC +CCC(=O)NCCOCCOCCn1cc(C)nn1 +CC(C)CCCOC=O +O=CCCCCC(=O)N(CC=O)CCS +CCCCNC(=O)CCCCCCOc1ccc(CC)cc1 +CCOCCNC(=O)CCOCCOCC +CC(=O)N1CCC2(CC1)CNC2 +C1CC(C2CNC2)CCN1 +CCCCCCCCNC(=O)Cn1cccn1 +CCCCCCCCCCNCCCC +CCCCCNC(=O)C1CNC1 +CCN1CCN(CCC2CCNCC2)CC1 +COc1ccc(CCNC(C)=O)cc1 +CCCCCCCCC(=O)N1CCNCC1 +CCCCCCCCCC(=O)NCC +CCCCOCCOCCOCCNC=O +COCCOCCCCCCC=O +CCCCCCCCCN1CCN(c2ccc(C=O)cc2)CC1 +CCCCCCOc1ccc(/C=N\NC(C)=O)cc1 +C#Cc1ccc(N2CCN(C)CC2)nc1 +CCCC1CCN(c2ncc(C=O)cn2)CC1 +COCCOCCOCCOc1ccc(/C=N/NC=O)cc1 +CCCCCCC +CCNC(=O)CCOCCOCC +COCCOCc1cn(CCN)nn1 +COCCNC(=O)C/C=N/OCC(=O)NCCOCCOC +CCCC(=O)Nc1ccc(CC)cc1 +COCC(F)(F)C(F)(F)C(F)(F)COCCCO +CCCCCCNC(=O)CCC +CCCCCCCCNC(=O)C1CCNCC1 +CCc1cn(CCOCCOCCO)nn1 +CCCCC(=O)Nc1ccccc1 +CCCCCCNC(=O)CN1CCN(C(=O)CC)CC1 +CC(=O)NCCOCCOCCOCCC=O +CCCCCCCCC(N)=O +CCCOCCCOC=O +CCCOCCOCCOCCOCCN1CCN([SH](=O)=O)CC1 +COCCOCCOCCOCCNC(=O)c1ccccc1 +O=CCCOCCOCCO +CCCCCCOCCOCC(N)=O +CCC(=O)NCCOCCOCCOCCOC +NCC(=O)NCCOCCO +CCCNC(=O)/C=C/C(N)=O +CC(C)OC=O +O=CC1CC2(CNC2)C1 +COCCCOCCCCO +CCCCCCCO +NCCNC(=O)COCC=O +NCCOCCOCCOCCNC(=O)c1ccc(=O)n(CCOCCOCCOCCN)c1 +CCOCCCCCCO +CC(=O)NCCCCCNC(C)=O +O=CCCCCO +O=CCCCCCO +CCCCCCC(=O)NCCCC +CC(=O)NCCCCCCCCCCNC(C)=O +CCCCCc1cn(CCCCCC=O)nn1 +CCCCCNCCC +C#CCCCC(=O)NCC=O +CCCOCCC(=O)NCCO +CCCOCCCCOCCCNC(=O)CCC=O +CCC(=O)NCCCCNCC=O +CN1CCN(CC2CCNCC2)CC1 +CCCC(=O)NCCOCCOCCN +CCOCCOC +Cc1cn(CCC(=O)NCCCCCC(N)=O)nn1 +OCCCCCCCCO +CCCOCCC=O +NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CO +CCOCCOCCOCCOCCOCCOCCOCCOCCO +CCCCCCCCCCCCC=O +O=CN1CC(N2CCNCC2)C1 +NCCC=O +CCCOCCOCCO +C#CCOCCOCCOCCOCCN +CCOCCOCCOCCn1ccnn1 +CCCCCCOCCOCCOCCCCC +CCCCCCCCCCCCO +NCCCCCCCCN +O=CCCOCCO +CCC(=O)NCCOCCOCCNCCC=O +CCCCCCCCNC(=O)CC +O=C(CO)NCCCCCCO +C#CCCC(=O)Nc1ccccc1 +CCCCc1cn(CCOCCOCCOCCOCCC)nn1 +CCCCC(=O)NCCOCCOCCNC(=O)CC +CCCCCCCCN1CCN(C(=O)CCC=O)CC1 +O=CCC1CCN(CC2(F)CCNCC2)CC1 +C#Cc1cnn(CCC)c1 +CCOCCOCCOCCOCCC(=O)NCCO +NCCCCCCCN1CCN(c2ncc(C=O)cn2)CC1 +CCCCCCNC(=O)CCCCCC +CCCCCCCCC +CCCCCCNC(=O)CN1CCN(C=O)CC1 +CCCCCCC(=O)N1CCC2(CCNC2=O)CC1 +CCc1cn(CCOC)nn1 +O=C(CO)NCCOCCOCCOCCOCCOCCO +CCOCCOCCOCCC(=O)N(C)CCNC +O=CCOCCOCCOCCOCCn1cc(CNC=O)nn1 +CCOCCOCCOCCn1cc(C(N)=O)nn1 +CNCC(=O)NCCCO +CCOCCOCCn1cc(CC)nn1 +CCCCCCCCCCC(=O)NCCCC +CCOCCOCCC(=O)N1CCC(C)CC1 +CCNC(=O)CCOCCOCCO +CCCCCCN1CCN(c2ncc(C=O)cn2)CC1 +O=C(c1ccc(C#CCOc2ccccc2)cc1)N1CCNCC1 +CCOCCOCC(=O)N1CCCCC1 +CCCCCCc1cn(CCCCO)nn1 +CN1CCN(CC2CCN(C(=O)CO)CC2)CC1 +O=CCOCCOCCOCCNC=O +COCCOCCOCCOCCOCCN(C)C(=O)CCN +C#CCCC +NCCNC(=O)COCCO +CCCCCCCCCC(=O)Nc1ccc(CC)cc1 +CCOC +CCCc1cn(CCO)nn1 +CCOCCOCCOCCOCCOCCOCCC(=O)N1CCC(CCCC(=O)N2CCNCC2)CC1 +O=CCCCCCCCNC(=O)CCCCCCNC(=O)CO +O=CCOCCOCCOCCNC(=O)CO +CC(=O)N1CCC(CN2CCC(CN3CCN(C)CC3)CC2)CC1 +CCc1cn(CCOCCOCCOCCO)nn1 +CCCC +CC(=O)NCCOCCC=O +NCCCCCCN +CCCCCCCC(=O)NCCCN +CCCCNC(=O)CN1CCN(C(=O)CC)CC1 +NCC1CN(C(=O)CCC=O)C1 +CCOCCOCCOCCOCCC(=O)N1CCNCC1 +CCCCCCCNC(=O)CC=O +COCCOCCOCCOCCOCCOCCn1cc(C)nn1 +CCCCCc1cn(CCOCCOC)nn1 +O=CCCN1CCNCC1 +CCCCc1cn(CCCO)nn1 +CCC(=O)NCCCCCCCCO +CCCNCCCC(=O)NCCC +CCCCCCCCCC(=O)NCCCNc1ccccn1 +CC(=O)NCCOCCOCCn1cc(CCCC=O)nn1 +CCCNC(=O)c1ccc(N)nc1 +CCCCNC(=O)CCCCCOc1ccc(CC)cc1 +CCOCCOCCOCCn1cc(CCCCCO)nn1 +C1CCC(CN2CC3(CCCCC3)C2)CC1 +CC1CCN(C=O)CC1 +NCCOCCOCCOCCC(=O)NCCCO +CC1CN(CC2CNC2)C1 +C1CCN(CC2CCNCC2)CC1 +CCCCCc1cn(CCCCCCCO)nn1 +CCOCCOCCC(=O)NC +CCOCCOCCOCCOCCOCCOCCOCCn1cc(CCCCCCCCC=O)nn1 +CCCCCCCN1CCC(O)CC1 +C#CCCCCC(N)=O +CCOCCOCCn1cc(C(N)=O)nn1 +CCOCCNC(=O)CN +CCCCCC(=O)NCC +CC(=O)N1CC2(CNC2)C1 +CCOCCC(=O)N1CCNCC1 +CCc1cn(CCOCCOCCOCCOC)nn1 +CCCCCCOCCOCCOC=O +CCCCNC(=O)CCCOc1ccc(CC)cc1 +CCCCCCCCCCCn1cc(C=O)nn1 +CCOCCOCCOCc1cn(CCCCCCC=O)nn1 +Nc1ccc(C(=O)NCCCCO)cc1 +CC(=O)NCCCOCCOCCOCCCNC(=O)CO +CCOCCOCCOCCOCCNC(=O)CC +O=C(C1CCNCC1)N1CC[C@H](Oc2ccccc2)C1 +CC(=O)NCCCCCCNCC=O +CCOCCOCCOCCOCCC(=O)NCCNC +O=CCCCCCCCCCCCCCCC=O +CCCCCNC(=O)/C=C/C(N)=O +C#CCCCC(=O)Nc1ccccc1 +O=C(CO)N1CCNCC1 +CC(=O)NCCOCCOCCOCCOCC=O +CCCCCCCCC(=O)NCCCCC=O +O=C(C1CCNCC1)N1CCN(Cc2ccccc2)CC1 +CCOc1ccc(/N=N/c2ccc(C=O)cc2)cc1 +COCCOCCNC=O +NCCOCCOCCOCC=O +CCCc1cn(CCCCCC=O)nn1 +CCOCCOCCNC(=O)COCC(N)=O +CCCCCCCOc1ccc(/C=N/NC=O)cc1 +CCOCCn1cc(C=O)nn1 +CCCCCCOc1ccc(/N=N/c2ccc(C=O)cc2)cc1 +C#CC1CCN(C2CNC2)CC1 +COCCCCCCO +CC1CCCCC1 +CCOCCOCCOCCOCCOCCN +NCCOCCOCCOCCOCCC=O +CC(=O)NCCCCCCCC(=O)N1CCNCC1 +O=CN1CCCN(C2CCNCC2)CCC1 +CCCCCC(=O)Nc1ccccc1 +CCCN1CCN(c2cnc(C(N)=O)cn2)CC1 +CCOCC +NCC(=O)NCCCCCO +CCCNC(=O)CCCCCCOc1ccc(CC)cc1 +CCCCCCCCCC(=O)NCCC#Cc1ccccn1 +CCCOc1ccc(CCNC(=O)CO)cc1 +NCCCNC(=O)c1ccc(CO)cc1 +COCCn1cc(C)nn1 +COCCOCCOCCOCCNC(=O)CO +CCCCOCCCCOCCCCOCCCCCC=O +C#CCCCC(=O)NCCC +O=CCNCCOCCOCCOCCNC(=O)CO +O=COCCCCCCCOC=O +NCCCc1cn(COCCOCCOCCC=O)nn1 +CCc1cn(CCCCO)nn1 +COCCNC=O +CCCCCCCN1CCNCC1 +CCCNC(=O)CO +O=CCCCCCCCCCNCC=O +CCCCCOc1ccc(/C=N/NC=O)cc1 +CCCCN1CCN(c2ncc(C=O)cn2)CC1 +CCc1ccc(OCCCCC(=O)N2CCC(N3CCNCC3)CC2)cc1 +NCCOCCOCCNC(=O)CCC=O +SCCCCCNC1CCNCC1 +CCOCCOCCOCCOCCNC(C)=O +CCCCNC(=O)CCCC +CCCC(=O)NCC=O +c1ccc(OCCN2CCN(CCOc3ccon3)CC2)nc1 +O=CCOCCOCC=O +CCCCCCCCN1CC(C)C1 +CCCCCCOCCCCCOCCCCC +CCC(=O)NCc1ccc(C2=NNC=C3C4CC(CC4C(=O)NCCCC=O)C32)cc1 +C#CCOCCOCCOCCOCCOCC +CCCC(C)OC=O +O=CCCNCC=O +OCCn1cc(CNCc2ccccc2)nn1 +CCCNC(=O)CCC +CCOCCOCCC(N)=O +NCC(=O)NCCCCC(=O)NCCCCC=O +CC(=O)NCCCCCCNC(=O)CN1CCNCC1 +CCNC(=O)CN(CCS)C(=O)CCCCC=O +CCOCCCCC=O +CCCC(=O)NCCCCO +NC(=O)CCCCCCNC(=O)c1cncnc1 +CCCCCCCN +CC1CCN(CC2CN(C3CCNCC3)C2)CC1 +CN1CCN(C(=O)CC=O)CC1 +CCCNCCOCCOCCOCCOCCOCC +CCCCCCCCCCN1CCN(C(=O)CO)CC1 +CC1CCN(C(=O)N2CCC3(CCNCC3)CC2)CC1 +CCN1CCC(C)CC1 +C#CCCCCC(=O)NCCC +CCCCCc1cn(CCCCCO)nn1 +C#Cc1ccc(CCCCCC)nc1 +CC(=O)NCc1cn(-c2ccc(CC=O)cc2)nn1 +C[C@@H]1CN(CCOc2ccon2)CCN1CCOc1ccccn1 +CCOCCOCCOCCOCC(N)=O +Cn1cc(COCCOCCO)nn1 +NCCCCCCCCCCNC(=O)CO +O=CCCCCNC(=O)CO +CCCCc1cn(CCCCC=O)nn1 +CCCNCCOCCN +CCC +CCCCOCCCCOC=O +CCCCOCCOCCOCC +CCCC(=O)NCCOCCOCCOCC +O=CN1CCC(N2CCNCC2)CC1 +C#CC +NCCCCCCN1CCCCC1 +NC(=O)CCC=O +CCOCCOCCOCCOCCOCCOCCOCCOCCOCC +CCCCCCCCCCC(=O)NCCN +CCCCCCCCCCNC(=O)CC +CN(CC1(C)CC1)C(=O)CCCCCCN +CCC(=O)NCCNC(C)=O +CC1CCN(CCC2CCNCC2)CC1 +Nc1ccc2c(c1)CCc1cc(NC(=O)CO)ccc1/N=N\2 +O=CNCCOCCOCCOCCO +CCCCCN1CCN(CC2CCN(C(=O)CO)CC2)CC1 +O=COCCCCCCCCOCCOCCOCCOC=O +O=CCOCCOCCNC=O +CC1CCN(C(=O)CC2CCNCC2)CC1 +CCCCCC(=O)N1CCC1 +CCC(=O)NCCOCCOCCOCCOCCOCCN +CCC(=O)N1CCC(CN2CCNCC2)CC1 +CCCNC(=O)CC=O +C#Cc1ccc(N2CCN(CC)CC2)nc1 +CCCCCN1CCN(C(N)=O)CC1 +CCOCCOCCOCCOCCNC=O +CCCOc1ccc(CCNC=O)cc1 +CCOCCOCCNC(=O)CON +C#CCCN1CCNCC1 +CCCCC +O=CC1CCN(C2CCNCC2)CC1 +CCCCC(=O)NCC +CCCCc1cn(CCOCCOCCOCCOCCOCCOCC)nn1 +CCC(=O)NCCCC(N)=O +CCCCCCCCCCCC(N)=O +CCOc1cc(O)cc(CCOC)c1 +Cc1cn(CCC=O)nn1 +CCCc1cn(CCCCC=O)nn1 +CCCCCCNC(=O)COc1ccc(CC)cc1 +CCCNCCOCCOCCOCCOCCOCCN +CCS +CCCN(C)CCCN +CCCCCCC(=O)Nc1ccc(CC)cc1 +CCOCCOCc1cn(CCCCCCC=O)nn1 +CCCCCNC(=O)CCC +CCC(=O)NCCOCCOCCOCCNC(C)=O +CCOCCOCCOCCOCCOCCOc1cccc(C)c1 +COCCCCOCCCOc1ccc(N)cc1 +CCCCCCCC(=O)N1CCNCC1 +O=CCCOCCOCCOCCOCCOCCn1cc(CO)nn1 +CN1CCN(CCNC(=O)CCCCNC(=O)CO)CC1 +CCCCCCNC(=O)CCCC(N)=O +CCN(C)CC1CCNCC1 +CCCCc1cn(CCOCCOCCOCC)nn1 +CCCNC(=O)CCC(N)=O +CCCCCCCNC=O +OCCCCCn1ccnn1 +CCCCCCCC(=O)NCC +CCCNC(=O)CN1CCN(C(=O)CC)CC1 +CCCCc1cn(CCCC(=O)NCCC)nn1 +CCOCCOCCOCCOCCC(=O)N1CCCCC1 +CCCCCNC(=O)CCCCCn1cc(CC)nn1 +CCN1CCN(CCN)CC1 +C#CCOCCCCn1cc(CCCO)nn1 +NCCCCCCN1CCN(c2ncc(C=O)cn2)CC1 +CCCCCNC=O +COCCOCCOCCOCc1cn(CCN)nn1 +CCCN1CCC(CC)CC1 +C#CC=O +CCCOCCOCCOCCOCCOCCOCCOCCOCC +C#CCN1CCN(CC#CCNC(=O)CC=O)CC1 +CCCC(=O)NCCCCCCCCCCC(=O)NCC +CCCCc1cn(CCCCCCCCCCCCO)nn1 +CCC(=O)NCCOCCOCCOCCn1cc(C)nn1 +O=CNCCCCNC(=O)CO +CC(=O)OCCCCCO +CCCC1CCNCC1 +CCCCCCCCn1cc(C)nn1 +Cc1cn(CCCCCCCCC=O)nn1 +CCCCOCCC +Cc1ccc(C(C(=O)NCCOCCN)N2CCOCC2)cc1 +CCCC(=O)NCCCO +CCCCCC(=O)N1CCNCC1 +O=CCCCCCCCNC(=O)CO +OCc1cnc(CO)cn1 +CCOCCOCCOCCOCCOCCNC(C)=O +COCCCCCOCCO +O=CCCCCCn1cc(CCOCCCC=O)nn1 +NC(=O)CCn1cc(CCCCC=O)nn1 +NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC=O +CCCCC(=O)NCCOCCOCC +Cc1cn(CCCCCC=O)nn1 +NCCn1cc(COCCOCCOCCO)nn1 +CCOCCOCCOCC(N)=O +CCCCCCCCCCC +CC(=O)NCCCCCCCCNC(C)=O +CCCC1CCN(CC)CC1 +CCOCCOCCOCCOCCn1cc(CCCO)nn1 +CCCCCCNC(=O)CC=O +c1cscn1 +CCCCCN1CCN(C)CC1 +C[C@H]1CC[C@H](CO)CC1 +COCCCOCCN1CCCCC1 +CCOCCOCCCN1CCC(O)CC1 +CCc1ccc(OCCCCC(=O)N2CCN(CC3CCNCC3)CC2)cc1 +NCC(=O)NCCCCCCC(=O)NCCCCCCCCCCC=O +CCCOCCOCCOCC(=O)NCCN +CCCCCCCCN1CCN(CCC#Cc2ccccn2)CC1 +CNC=O +CCCCCCCCCCCCCCN1CCNCC1 +C#CCNC(=O)COc1ccc(/C=N/NC(C)=O)cc1 +CCCCCn1cc(CO)nn1 +CCC(=O)NCCOCCOCCOC +CCCCCNC(C)=O +O=CN1CCNCC1 +O=CNCCCC(=O)N1CCNCC1 +O=COCCCCCCCCCCOCCOC=O +N=Nc1ccc(OCC(=O)NCCCCN)cc1 +CCCCCCCCCCCCCN1CCNCC1 +CCCCOCCOCCOCCOCCN +C#CCCCCCCCCCCC=O +O=CCCCN1CCNCC1 +CN(CC1(C)CC1)C(=O)C1CCN(C2CCNCC2)CC1 +NCCCCCN1CCN(c2ccc(C=O)cc2)CC1 +CC(=O)NCCOCCOCCOCCOCCOCCO +CCCCCOc1ccc(/C=N\NC(C)=O)cc1 +CCCCCCC(=O)NCCOCCOC +C#CCN1CCN(CC#CCNC(=O)[C@@H]2CCCC[C@@H]2C=O)CC1 +CCOCCOCCOCCOCCn1cc(CCCCCO)nn1 +CCOCCOCCOc1cccc(N)c1 +CCOCCOCC(N)=O +NCC1CCNCC1 +NCCCCS +CCCCCCCCCCC(=O)Nc1ccccc1 +SCCCN1CCN(C2CCNCC2)CC1 +CCCCCCCCCn1cc(C)nn1 +O=CCCOCCOCCOCCO +COCCCOCCCCOc1ccccc1 +O=CCC1CNC1 +CCNC(=O)CCCCCCCCO +CCOCCOCCOCCOCCOCCNC(=O)CO +CCNC(=O)COCCOCC +CNCCOCCOCCOC +CCCCCCCNC(=O)c1ccc(N)nc1 +CCC(=O)NCCCCCCCCNC(=O)CO +CCc1cn(CCOCCOCCOCCOCCOCCOC(=O)NCCO)nn1 +CCCCCOc1ccc(CCNC(C)=O)cc1 +CCCNC(=O)c1ccccc1 +C#CCOCCCCCCn1cc(CCCO)nn1 +O=CCCOCCOCCOCCOCCOCCOCCC(=O)NCCO +C#CCCCCCCN +CCNC(=O)CCCn1cc(CC)nn1 +NC1CCC2(CCNCC2)CC1 +CCCCCCN1CCN(c2ccccc2)CC1 +C#CCCCCN +CCCN1CCN(C(=O)c2cncnc2)CC1 +CCCCCCCCCNC(=O)CCCCN1CCNCC1 +C#CCNC(=O)COCCOCCOc1ccc(CCNC(C)=O)cc1 +CCCCCCCCCCNC(C)=O +CC(=O)NCCCCN(C)C(C)C +COCCOCCOCCNC(C)=O +CCCCCCCCCC(=O)Nc1ccccc1 +C#CCOCCOCCOCCOCCC=O +O=COCCCCCCOCCOC=O +CCOCCOCCOCCC(=O)NC +O=CCCCCCCCCCCCNCC=O +C#CCCCCCC=O +CC(=O)NCCCCCCCCCC(=O)N1CCNCC1 +O=CCOCCOCCn1cc(CNC=O)nn1 +NCCn1cc(COCCO)nn1 +C1CCC(N2CC3(CCCCC3)C2)CC1 +C#CCNC +CCCOCCOCCN1CCN(C)CC1 +COCCOCCOCCOCCn1cc(CN)nn1 +C#CCNC(=O)COCCOc1ccc(/C=N/NC(C)=O)cc1 +CCCCCCCCCCNC(=O)CC=O +CN1CCN(CCNC(=O)CCCCCCCNC(=O)CO)CC1 +CCCCCCCCCNC(=O)CO +CCOCCOCCOCCOCCOCCn1ccnn1 +CCOCCOCCn1cc(CCCCCO)nn1 +CCCCOCCOOCCOCOC=O +CCCNC=O +CC(=O)NCCOCCO +CCC(=O)NCCCCCCNCCC=O +COCCOCCOCCOCCn1cc(C)nn1 +O=CN1CCC(C(=O)N2CCNCC2)CC1 +CC1CNC1 +CCCCCNC(=O)COCC(N)=O +CCOCCOCCOCCOCCOCCOCCOCCOCCC=O +CCC(=O)NCCCOCCOCCO +CCCCCCCCCCCCC +CCCCCCO +CCNC(=O)CO +CC1(F)CCN(C(=O)c2ccccc2)CC1 +CNC(=O)CNCCCCNC(=O)CO +CCCCCCCCCCCC(=O)NC +CCCCCCC(=O)N1CC(C)C1 +CNC(=O)CN1CCNCC1 +CCOCCNC(=O)CCC=O +CCOCCOCCOCCOCCOCCO +CCCNC(=O)C1CCNCC1 +CC(=O)NCCCCCCCCN +O=COCCCCCCCCCCOCCOCCOCCOC=O +CC(=O)NCCO +O=C(CO)NCCOCCOCCOCCOCCO +CCC(=O)NCCOCCOCCOCCNCC=O +NCCCCCCNC(=O)c1ccc(=O)n(CCCCCCN)c1 +NCCn1cc(COCCOCCO)nn1 +CCCCCCCCCN1CCN(C(=O)CO)CC1 +CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCO +CCc1ccccc1CN +O=CNCCCCCNC(=O)c1ccccc1 +NCCOCCOCCOCCOCCn1ccnn1 +CCCNCCCCCCN +CCOCCOCCOCCn1cc(CCCCCCCCC=O)nn1 +CCOCCOCCOCCOCCn1cc(CC)nn1 +CCCCCCOCCOCCOCCOCCOCCOC +CCOCCn1cc(C(N)=O)nn1 +CCOCCOCCOCCNC(=O)c1ccccc1 +CCCCCCCCCCCNC(=O)CC=O +CCNC(=O)Cn1cccn1 +COCCN +NCCOCCNC(=O)CCC=O +C#CCOCCCCCCCn1cc(CCCO)nn1 +COCC#CC#CCN +NCCOCCOCCOCCOCC=O +CCOCCOCCOCCOCCOCCOC +O=CCCC(=O)NCC=O +CC(=O)NCCCCC=O +CCCCNC=O +CCOCCOCCNC(=O)CC +CCCC(=O)N1CCNCC1 +COc1cc(N=N)cc(OC)c1OCC(=O)NCCN +CCCCCCCCCN1CCN(C(=O)CCC=O)CC1 +CCOCCOCCOCCOCCOCCNC=O +CCOc1cccc(OCCO)c1 +N=Nc1ccc(OCC(=O)NCCN)cc1 +CC(=O)NCCCCNC(C)=O +CCC(=O)NCCCCCCC=O +CNCCOCCOCCOCCOC +CCCN1CCN(CCCCCC(N)=O)CC1 +CC1CCN(C(=O)COCCOCCOCCO)CC1 +CCC(=O)NCCCCCCCC=O +CCOCCOCCOCCn1cc(CCCC=O)nn1 +CCc1cn(CCOCCO)nn1 +CCOCCOCCOCCOCC +CC(N)C(=O)N1CCNCC1 +CC(=O)NCCCCCCNC(=O)CCC(=O)N1CCNCC1 +CCCCCc1cn(CCCCO)nn1 +C#CCNC(=O)COc1ccc(/C=N/NC=O)cc1 +CCCOCCCCOCCC +CCCCCCCCCCCNC(=O)CCCC=O +O=CN1CCC(C2CNC2)CC1 +CCCc1cn(CCOCCOCCOCCOCCNC(C)=O)nn1 +NCCCN1CCN(c2ncc(C=O)cn2)CC1 +CCCCc1cn(CCCC=O)nn1 +Cn1ccnn1 +COCCN1CCN(c2ccc(C=O)cn2)CC1 +C#CCNC(=O)CCCCOc1ccc(/C=N/NC=O)cc1 +NCCOCCC(=O)NCCOCCOCCC=O +COCCOCCOCc1cn(CCN)nn1 +CCCN1CCN(CCOCCOCCO)CC1 +CCCCCCCCC(=O)NCCc1ccccn1 +NCCOCCOCCNC(=O)CO +NCCCCC(=O)NCCCO +CCCCCn1cc(C=O)nn1 +COCCOCCOCCOCCO +C1CN(CC2CC3(CNC3)C2)CCN1 +CCCCCCC(=O)N1CCN(C)CC1 +C#CCCCCCCCCCC=O +CCCCCCCCNC(=O)CCCNCCC +CCCCCCCn1cc(CCCCO)nn1 +NCCCCC(=O)NCCO +CCCOCCCCCCCn1cc(CCCO)nn1 +C=CC=O +CCC(=O)NCCOCCOCCN +O=CNCCOCCOCCNC=O +CCc1ccc(OCCCCC(=O)N2CC(N3CCNCC3)C2)cc1 +CCOCCOCCOCCOCCOC +CCOCCC(=O)N1CCC2(CCNC2=O)CC1 +CCNC(=O)COCCCCCOCCOCCCCCOC +CCCCN1CCNCC1 +CCCCCCCCCCO +CC(=O)NCCCCCCCC(N)=O +CCCN(C)CCCNC(C)=O +O=CCCCCCOCCc1cn(CCCCCC=O)nn1 +CC(=O)NCCCN(C)C(C)C +CN(CC1(C)CC1)C(=O)CCCCCCO +CCCCCCOCCCCCCOCCCCC +O=CCCCn1ccnn1 +CCCCc1cn(CCOCCOCCOCCC)nn1 +C(#Cc1ccc(O[C@H]2C[C@H](Oc3ccccn3)C2)cn1)COc1ccon1 +CC1CCN(CC2CCNC2)CC1 +NC1CCN(CC2CCN(CC3CCN(C(=O)CO)CC3)CC2)CC1 +O=CCCC(=O)NCCCCNC(=O)CO +O=CCOCCOCCOCCO +O=CCOCCOCCOCCOCCNC=O +O=Cc1ccc(C#CC2CCN(C3CCNCC3)CC2)cc1 +CCCOCCOCOC=O +CCOCCOCCOCCOCCOCCn1cc(CCCO)nn1 +NC1CCNCC1 +CCOCCOCCn1cc(CO)nn1 +CCCCCNC(=O)CN +NC(=O)CCn1cc(CCCC=O)nn1 +CNC(=O)CCCCN1CCNCC1 +CCOCCn1cc(CC)nn1 +OCCCCCCn1ccnn1 +CCCCCc1cn(CCCN)nn1 +Cc1cccc(C)c1 +CCCCCCCC(=O)N1CCCCC1 +CC(=O)NCCNC(=O)CO +OCCOCCOCCOCCOCCOCCO +CCCCCN1CCN(CCCCCC(N)=O)CC1 +CC(=O)NCCCCCN +COC1(C)CCNCC1 +CCCCCCCCCCCn1cc(CO)nn1 +NC(=O)Cn1cc(CCCCC=O)nn1 +COCCCC=O +O=CCCCCCCCCCCC=O +CCCCCCCCCCC(=O)NCCCCC +CCOCCOCCC(=O)N(C)CC1(C)CC1 +CCCCCC(=O)NCCCC +C#CCNC(=O)CCCOc1ccc(/C=N/NC=O)cc1 +CCOCCOCc1cn(CCOCCOC)nn1 +C#CCCCCCCCCCC +C=O +CCCCCC(=O)N1CC(C)C1 +O=CCCC(=O)NCCCOCCOCCOCCCNC(=O)CO +NC(=O)CNCC=O +CC(=O)NCC(N)=O +NCCNC(=O)CCCC=O +CCCCCCCn1cc(COCCOCCOCC)nn1 +O=C(CO)NCCOCCO +CC1(O)CCNCC1 +CCCCCCCCCCCCCCC=O +CCCCNC(=O)CCC(N)=O +Cc1cn(CCCCCCCCCC=O)nn1 +CCOCCOCCC(=O)NCCCCCC=O +NCc1ccccc1 +CCCN1CCN(CCC)CC1 +CCCCCCCCNC(=O)CC=O +NCCCCCC(N)=O +COCCCCCO +C[C@H]1CC[C@H](C)CC1 +O=C(CO)NCCOCCOCCC(=O)N1CC(O)C1 +c1ccc(O[C@H]2C[C@H](OC3CCN(CC4CCNCC4)CC3)C2)nc1 +CCCCCCCn1cc(CCCO)nn1 +CCOCCOCCOCCN(C)CC=O +O=CCN1CCCCC1 +CCc1ccncc1 +CCOCCOCCOCCO +C=C +CCC(=O)NCCCNC(=O)CO +CCOCCOCCn1cc(COCCC=O)nn1 +OCCCCCCCn1cc(CNCc2ccccc2)nn1 +CCCCCCOc1cccc(CN2CCCCC2)c1 +O=CCN1CCN(CC2CCNCC2)CC1 +CCCOc1ccc(/C=N\NC(C)=O)cc1 +CCCCCCNC(=O)c1ccccc1 +Cc1cn(CCOCCOCCOCCNC(=O)CO)nn1 +O=C(CO)NCCOCCOCCO +CCC(=O)NCCOCCOCCOCCOCCOCCO +CCCCCCCCCNC(=O)c1ccc(N)nc1 +CCCCCCCC(=O)NCc1ccccc1 +CCCCCCOCCOCCOCCOCCO +CC(=O)NCCN(C)C(C)C +COCCOCCOCCOCCOCCO +C#CCN1CCN(CC#CCNC(=O)/C=C/C=O)CC1 +CCCCc1cn(CCCCCCO)nn1 +O=C(C1CCNCC1)N1CCCCC1 +CCCCCCCCNC(=O)CCCCN1CCNCC1 +NC(=O)CCCCCCNC(=O)CO +CCCC(=O)NCCOCCOCCOC +CCCCN1CCN(CC2CCN(C(=O)CO)CC2)CC1 +C#CCN +CCOCCOCCOCCOCCC(=O)Nc1cccc(C)c1 +C#CCOCCOCCOCCO +CC1CCN(C(=O)CCN)CC1 +C1CCNCC1 +CCCCCn1cc(CC)nn1 +C1CCC(CN2CCC3(CCCCC3)CC2)CC1 +CCCNCCOCCOCC +CCCCCCCCCC(=O)N1CCNCC1 +CCN1CCC(C=O)CC1 +CCCCCCCCCCC(=O)NCCCCCC +C#CCCCCNC +CCCn1cc(COCCOCCOCCO)nn1 +NC(=O)COCCN1CCN(CC=O)CC1 +C#CCCCCCCCCNC(=O)CCC=O +CCC1CCC(N2CCNCC2)CC1 +OCCCCCn1cc(CN2CCNCC2)nn1 +CC(=O)NCCCN(C)C +CCOCCOCCOCCOCCOCCn1cc(CCCCCC=O)nn1 +CC(=O)NCCOCCN(C)C +CCCCCOc1ccccc1 +CCCCNCCC +CCOc1ccc(C)cc1 +CCC(=O)NCCOCCOCCOCCO +C1CCC(N2CCC3(CCCCC3)CC2)CC1 +CCCCc1cn(CCOCCOCCO)nn1 +CNCCNC(=O)COCCO +COCCOCCOc1ccc(/C=N\NC(C)=O)cc1 +CCCCNC(=O)CC=O +CCOCCOCCOCCOCCOCCOC=O +O=C(c1ccccc1)N1CCCCC1 +CNC1CCC1 +NCCCCCCCCCCOCC=O +CCNC(=O)CC +CCOCCOCCNC(=O)CCCC(N)=O +O=CCCC(=O)N1CCNCC1 +CCCN1CCN(CCCCCCO)CC1 +CCCCCC +Nc1ccc(-c2ccccc2)cc1 +CCCOCCn1cc(CCCO)nn1 +O=COCCOCCOCCOCCOC=O +NCCCCO +SCCCCN1CCN(C2CCNCC2)CC1 +NCCCCCNC(=O)CO +CCNC(=O)CCCCCOc1ccc(CC)cc1 +COCCOCCOCCOCCOCCOCCN +O=CCOCCOCCOCCn1cc(CNC=O)nn1 +CCCCCOCCOC +CCCCCNC(=O)c1ccc(N)nc1 +NCCOCCOCCC=O +CCCCCCC(=O)NC(C)C +CCCCCNC(=O)CCCCCNC(=O)CO +CCOCCNC(=O)C1CCNCC1 +CC(=O)N1CCNCC1 +O=CCCCCCCCCCCCCC=O +NC1CC2(CNC2)C1 +CCCC#Cc1cnn(CC)c1 +CCOCc1cn(CCOCCOCCC=O)nn1 +CC(=O)NCCOCCOCCOCCN(C)C(C)C +NCC1CN(CCCCCC=O)C1 +CCCCCCCN1CCCCC1 +CCCCC(=O)N1CCN(c2ccccc2)CC1 +CCOCCOCCOCCOCCOCCOCCOCC +NCCCN1CCCCC1 +c1ccc(O[C@H]2C[C@H](OC3CCN(CC4CCN(c5ccon5)CC4)CC3)C2)nc1 +O=CCCCCCCCC=O +CCCCOc1cccc(CN2CCCCC2)c1 +CC(=O)NCCCCCCCCCCC=O +C#CCN1CCN(C(=O)[C@@H]2CCCC[C@@H]2C=O)CC1 +O=C(CCCO)N1CCNCC1 +CCCNC(=O)CCCOc1ccc(CC)cc1 +CC(=O)N1CCC2(CCNCC2)CC1 +CCOCCOCCn1cc(CCCC(N)=O)nn1 +O=CCCC(=O)NCCNC(=O)CO +CCCCCCCCCCC(=O)N1CCN(c2ccccc2)CC1 +CCCCCCCCCCCOC=O +CCCCCCCN1CCN(C(=O)CCCCC(=O)Nc2ccccc2)CC1 +C#CCCCNC +CC(=O)NCCNC(=O)CCC(=O)N1CCNCC1 +C#CCNC(=O)COCCOCCOCCOCCOCCOc1ccc(/C=N/NC(C)=O)cc1 +CCCCCNC(=O)c1ccccc1 +CCC(=O)NCCOCCNC(=O)CO +O=CN1CC2(C1)CN(C1CNC1)C2 +COCCOCCOCCOc1ccc(/C=N/N)cc1 +CCCCCCCCCCC(=O)NCCOCCOCC +Cc1cn(CCCCC=O)nn1 +COC(C)C +CCCCCCNC(=O)CCC(N)=O +CCCOc1ccc(/N=N/c2ccc(C=O)cc2)cc1 +CCCCCOCC +CCCNC(=O)CCOCCOCCOCCOCCOCCOCC +COCCOCCCCCO +COCCOCCOCCNC(=O)CON +c1ccc(O[C@H]2C[C@H](OC3CCN(c4ccon4)CC3)C2)nc1 +CCCCCCCCCCOC=O +CC(=O)NCCCNC(=O)CN1CCNCC1 +CCOCCOCCn1cc(CCCC=O)nn1 +CCCNCCCC(=O)NCCOCC +Cc1ccc(CNC=O)cc1 +C#CCOCCOCCOCCOCCOCCN +CCCCCCCCCCCNC(=O)CO +CCOCCn1cc(CC=O)nn1 +NCCOCCC(=O)NCCCCC=O +CCCNC(=O)CCOCCOCCOCCOCCOCC +O=CCOCCOCCOCCOc1ccc(O)cc1 +CCCCCCCCNC(=O)CO +COCCOc1ccc(/C=N\NC(C)=O)cc1 +NC1CC2(CCNCC2)C1 +NCCOCCC=O +NCCCNC(=O)CCCC=O +C#CCCCC(N)=O +O=CCN1CCN(C(=O)c2ccccc2)CC1 +O=COCCCOCCOC=O +COCCOCCOCCOCCNC=O +CCOCCOCCOCCOCC(=O)NCCC#Cc1ccccn1 +CCCCCCc1cn(CCOCCOCCOCCOCCOCC)nn1 +COCCOCCOCCOCCN(C)C(=O)CCN +CCOCCOCCC(=O)N1CCC(CCCC(=O)N2CCNCC2)CC1 +CN(C)CCOCCNC(=O)CN +C#CCC +CCNC(=O)COCCOCCOCCOCC +COCCCO +CCCOCCN +CCCCCCCCCOC=O +CCCC(=O)NCCCC(=O)NCC +CC1CCNCC1 +CCC=O +O=C(CN1CCNCC1)NCCCCCO +CCCCCCOc1ccc(/C=N/N)cc1 +CCCC(=O)NCCOCCOCCOCC(=O)NCC +CC(C)N(C)CCOCCNC(=O)CN +CCCCOCCCCCOC=O +CCCc1cn(C(C)C=O)nn1 +COCc1cn(CCOCCOCCO)nn1 +Cn1cc(COCCOCCOCCOCCOCCOCCC=O)nn1 +CCOCCCOCCCOCC +CC(=O)N1CCC2(CCNCC2)C1 +CCCn1cc(CCC=O)nn1 +Cc1cn(CCOCCOCCOCCOCC=O)nn1 +NCCOCCOCCN +Cc1ccc(NCCCCN)cc1 +OCCOCCO +C1CC(CCN2CCNCC2)CCN1 +CCC(=O)NCCCCNCCC=O +COCCCOCC(F)(F)C(F)(F)CO +CCOCCOCCOCCOCCOCCn1cc(CC)nn1 +SCCCCN1CCNCC1 +CCCCNC(=O)CCCn1cc(CCCC)nn1 +CC1CCN(C(=O)C2CNC2)CC1 +CCOCCn1cc(CCCC(N)=O)nn1 +O=Cc1cc(F)c(/N=N/c2c(F)cccc2F)c(F)c1 +CCNC(=O)CCCCOc1ccc(CC)cc1 +NCC(=O)NCCCCCCC(=O)NCCCCCCCC=O +CC(=O)NCCOCCNCC=O +CC1CCN(C2CNC2)CC1 +CCOCCn1cc(CCCCCO)nn1 +CCOCCC(=O)N1CCC(O)CC1 +CCCOCCCOCCCCN +CCCCCCCCCn1cc(C(N)=O)nn1 +CCCn1cc(CNc2ccc(OCCOCC)cc2)nn1 +CCCCOCCOCCOCCOCCO +CCOCCNC(=O)CO +CCC(=O)NCCOC +O=COCCCCOCCOCCOC=O +CCCOCCOCCC +O=CCCCCCCCSC=S +CCCCc1cn(CC=O)nn1 +CCCCC(=O)N(C)CC1(C)CC1 +CCCCCCCCCC(=O)NC +CCOCCNC(=O)c1ccc(N)cc1 +NCCOCCOCCOCCO +CCC(=O)NCCCCCNC(C)=O +CCCCCCCn1cc(CCCCCCCO)nn1 +NCC1CN(CCCCC=O)C1 +NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)COCCOCCNC(=O)CO +CCCOCCOOCCOCOC=O +CN1CCCCC1 +NCC(=O)NCCCO +CC1CCN(C(=O)CCC=O)C1 +NCCOCCC(=O)NCCCCCC=O +NCCN +CCC(=O)NCCOCCOCCNC(C)=O +CCCNC(=O)CCOCCOCC +C[C@H]1CC[C@@H](C)CC1 +CCCNC(C)=O +CO +COCCCCCCCCCOC +NCCCCN +COCCOCCOc1ccc(/C=N/NC=O)cc1 +CCCC(=O)NCCOCCOCCOCCOCC +c1ccc(OCCOCCOCCOc2ccon2)nc1 +COC[C@@H]1CNC[C@H](COCCN)C1 +CC1CCN(C(=O)CN)CC1 +CCC(=O)N(C)CC1(C)CC1 +COCCOCCOCC=O +CCOCCOCCOCCOCCOCCOCCNC(=O)CC +CCOCCOCCOCCOCCNC(=O)CO +CCC(=O)NCCOCCOCCNC(=O)CO +CCCCCCCNC(=O)Cn1cccn1 +O=CCOCCOCCNC(=O)CO +CC(=O)NCCOCCOCCNC(C)=O +CCc1cn(CCOCCOCCOCCOCCOCCO)nn1 +O=CCCCCCCCCCCC(=O)N(CC=O)CCS +CN1CCNCC1 +CCC(=O)Nc1ccccc1 +CCOCCOCCOCCOCCn1cc(CCCC=O)nn1 +O=COCOC=O +CCCc1cn(CCC(=O)NCCCCCC(N)=O)nn1 +O=CCCCCCCNC(=O)CCC=O +CCOCCOCCOCCOCCn1cc(CCCCCCCCC=O)nn1 +CCCC(=O)N(C)CCN(C)C +CCOCCOCCC(=O)N1CCC(O)CC1 +NC(=O)CCOCCOCCOCCNC(=O)CO +CCCCN1CCN(c2ccccc2)CC1 +CCCCCNC(=O)CCC(N)=O +CCOC[C@@H](N)COCCOCCOC +O=COCCCCCCOC=O +CCOCCOCCOCCNC(=O)CON +CCCOCCCCCO +CCCCCCCCNC(=O)CCC=O +CCCCNC(=O)c1ccc(N)cc1 +COCCOCCOCCOCCOCCOc1ccc(/C=N/NC=O)cc1 +CCCCCCn1cc(C)nn1 +O=C(CO)NCCC1CCNCC1 +CCCCc1cn(CCOCCOCCOCCOCC)nn1 +CCN1CCC(OC2CCN(C=O)CC2)CC1 +CCCN1CCN(c2ncc(C=O)cn2)CC1 +CCOCCn1cc(CCCC=O)nn1 +CCCCCOCCOCC +O=CCCCCCCCCC(=O)N(CC=O)CCS +SCCCCCN1CCN(C2CCNCC2)CC1 +Cc1ccc(NCCCN)cc1 +CCOCCCCOC=O +CCCCCC(=O)N1CCCCC1 +NCCCCCS +CCCCCCCC(=O)NCC1CCN(C=O)CC1 +CCC(=O)NCCCCCO +NCCOCCOCCOCCNC(=O)CO +O=CCCOCCOCCOCCOCCO +C#CC1CCN(CC)CC1 +CC(=O)NCCN +CCCN1CCN(CC2CCN(C(=O)CO)CC2)CC1 +CC1CN(C(=O)c2ccccc2)C1 +CC1CCN(C(=O)C2CCNCC2)CC1 +CCCCCCCC(=O)NCCC#Cc1ccccn1 +CCCCCC(=O)NCCOCCOCCOCC +Cc1cn(CCOCCOCCOCC=O)nn1 +CC(=O)NCCOCCOCCOCCNC(=O)CCC(=O)N1CCNCC1 +CCCCCOc1ccc(CCNC(=O)CO)cc1 +C#CCCCCC +CCCCCCC(N)=O +CCc1cn(CCOCCOCCOC)nn1 +CCc1ccc(OCCCCC(=O)NCCCCCCN)cc1 +CCCCCNC(=O)CCCNCCC +COCCNC(=O)c1ccc(=O)n(CCOC)c1 +C#CCN1CCC2(CC1)CCN(c1ncccn1)CC2 +CCCNC(=O)CCCNC(=O)CO +C1CN(CC2CC3(CCNC3)C2)CCN1 +NCC(=O)NCCCCCCCCCCCC(=O)NCCCCCCCCCCCC=O +CC(=O)NCCOCCNC(C)=O +CCOCCOCCOCCOCCC(N)=O +CCCCOc1ccc(/C=N/NC=O)cc1 +CCCCOCCCOC +CCOCCOCCOCCOCCOCC +CN1CCC2(CCC2)CC1 +CCOCCOCCOCCn1nncc1C=O +CCOCCOCCOCCNC(=O)CO +Cc1cn(CCOCCOCCOCCn2cc(CO)nn2)nn1 +NCCCCC=O +CCCNCCOCCOCCOCCOCCN +CCCCCCc1cn(CCCN)nn1 +C#CCOCCCCCn1cc(CCCO)nn1 +CCCCCN1CCN(c2ccccc2)CC1 +CCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOC +COCCOCCOCCOc1ccccn1 +CCc1cn(CCOCCOCCOCCOCCOC)nn1 +CCCc1cn(C)nn1 +CCCCCCC(=O)NCC +NC(=O)Cn1cc(CCCC=O)nn1 +CCCOCCOCCOCCC +CCCCCCCC(=O)Nc1ccccc1 +CC(=O)NCCCCC(=O)N1CCNCC1 +CCCCCCN1CCN(C(=O)CCC=O)CC1 +NCC(=O)NCC(=O)NCC(=O)NCC=O +CCCCOC +CCCCCC(=O)N(C)CC1(C)CC1 +CCCCCCOCCOOCCOCCOC=O +CCCCNC(=O)[C@H](CCn1cc(CCCC)nn1)NC(=O)OC(C)(C)C +CCCc1ccc(C)cc1 +C#CCCC=O +CCC(=O)NCCN +NCCCC(=O)N1CCNCC1 +C#CCCCCCCCn1cc(C(N)=O)nn1 +COCCCCCN +NCCOCCOCCOCCn1ccnn1 +CCc1cn(CCOCCOCCOC(=O)NCCO)nn1 +CC(=O)NCCOCCOCCOCCOCCn1ccnn1 +COCCOCCOCCOCCOCCOCCOc1ccc(/C=N\NC(C)=O)cc1 +CCOCCOCCOCCOCCOCCNC(=O)c1ccc(N)cc1 +O=C(CN1CCNCC1)NCCCO +NCCC(=O)NCCC=O +NC(=O)CCCCCCCO +CCCCNC(=O)CCOCCOCCOCC +O=C(C1CCNCC1)N1CC[C@@H](Oc2ccccc2)C1 +CCOCCOCCN1CCC1 +CC(=O)NCCCCn1cc(CN)nn1 +O=CCN1CCN(CC2CNC2)CC1 +CC(=O)NCCOCCOCCOCCn1cc(C)nn1 +CCCNCCCC(=O)NCCOCCOCCOCCOCCOCC +O=C(NCCCCCC(=O)N1CCNCC1)c1ccccc1 +NCCN1CCC2(CCCCC2)CC1 +COCC=O +CCCCCCCOC=O +CCOCCNC(=O)CON +O=COCCOCCOCCOCCOCCOCCOCCOCCOC=O +CCCCCOc1ccc(CCNC=O)cc1 +CCNC(=O)COCCOCCOCCOCCOC +COCCOCCOCCNC(=O)CO +CCCc1cn(CCOCCOCCOCCOCCOCC)nn1 +CCCCCOC=O +CCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(N)cc1 +C1CC(CCN2CCOC3(CCNCC3)CC2)CCN1 +NCCOCCOCCOCCOCCNC(=O)c1ccc(=O)n(CCOCCOCCOCCOCCN)c1 +COCCOCCOCCOCCOCCOc1ccc(/C=N\NC(C)=O)cc1 +CNCC(=O)NC +CCCCNC(=O)CCCn1cc(CC)nn1 +CN(CC1(C)CC1)C(=O)CN1CCC(OC2CCNCC2)CC1 +CCCCOC=O +CCCCCC(=O)N(C)CCN(C)C +CCCCCOCCCCOCCCCOCCCC +CCOCCOCCOCCOCCn1cc(CCCC(N)=O)nn1 +CCOCCOCCN1CCNCC1 +CCCCCCNC(=O)CC +CCCCCCCCC(=O)NCC +CCOCCOCCNC(C)=O +CCCO +CCCCC(=O)N1CC(C)C1 +C1CN(C2CCC3(CC2)CNC3)CCN1 +CCCCCCCCN1CCN(CC2CCNCC2)CC1 +NC(=O)CCCCC=O +COCCc1cc(N)cc(OCCN)c1 +O=CCCCOCCc1cn(CCCC=O)nn1 +c1ccc(O[C@H]2C[C@H](CN3CCN(c4ccon4)CC3)C2)nc1 +CCCCCCCCCCCNC(=O)c1ccc(N)nc1 +O=CCCCCN1CCNCC1 +CCCCCCC(=O)NCc1ccccc1 +CC(=O)NCCCCCC(=O)N1CCNCC1 +NC(=O)CCCc1c[nH]nn1 +O=C(CO)NCCCCO +CC(=O)NCCOCCNC(=O)CCC(=O)N1CCNCC1 +NC(=O)CCCc1cn(-c2ccc(CC=O)cc2)nn1 +CCCCCCn1cc(CCCO)nn1 +NCCCn1cc(COCCOCCOCc2cn(CC=O)nn2)nn1 +COCCCOCCO +CCc1cn(CCO)nn1 +CCCCCCCCCCn1cc(C)nn1 +OCCN1CCNCC1 +O=COCCCCCCOCCOCCOC=O +CNCCOCCOCCOCCOCCOCCO +CCOCCOCCOCCOCCn1nncc1C=O +O=CCCCCOCCc1cn(CCCCC=O)nn1 +CCOCCC=O +CCCCCCOCCCCOCCCCOCCCCOCCCCC +O=CCCCn1cc(COCCOCCOCCO)nn1 +CCCN1CCN(CC)CC1 +CCCCCCOCCCCCOCCCCC=O +CCCCCNC(=O)COc1c(OC)cc(N)cc1OC +CCNC(=O)CCCCCO +COC1(C)CCN(C(=O)c2ccccc2)CC1 +CCC(=O)N1CC2(CNC2)C1 +CCCCC=O +CCCCCCCCCCCC=O +CCCCCOc1ccc(/C=N/N)cc1 +COCCOC +CCOCCOCCn1cc(C)nn1 +NCCNC(=O)CCC=O +C1CC2(CCN1)CCNCC2 +OCCCCCCN1CCNCC1 +CCC(C)OC=O +CCCNC(=O)COc1ccc(CC)cc1 +CCC(=O)NCCOCCOCCNCC=O +NCCCCCCC(=O)N1CCNCC1 +N +O=CCCCCc1cn(CCOCCOCCOCCNC(=O)CO)nn1 +C#CCCCCn1cc(C)nn1 +CCCCc1cn(CCCN)nn1 +CCCCCOCCCOC +NCCCCN1CCCCC1 +CCO +CCOc1ccc(CCNC(C)=O)cc1 +O=CC1CCCCC1 +CCOCCN +CCC(=O)N(C)CCNC +CC +CCCC(=O)NCCN1CCC2(CCN(C(=O)Cn3cccn3)CC2)OC1 +C#CC1CCN(C2CCNCC2)CC1 +CCOCCOCCOCCOCCOCCOCC +CCc1cn(CCOCCOC(=O)NCCO)nn1 +CCCCCCCCCCCC(=O)NCCC#Cc1ccccn1 +CCOCCOCCOCCOCCn1cc(C)nn1 +CCNC(=O)COCCOC +CCC1CCN(c2ncc(C=O)cn2)CC1 diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/raw/smiles_val.txt b/CupOFMoCA-PROTAC/src/defog/protacs_data/raw/smiles_val.txt new file mode 100644 index 0000000000000000000000000000000000000000..03d42d470fa19c81b2b68d8d58ce05702bfcaaca --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/raw/smiles_val.txt @@ -0,0 +1,258 @@ +CCCCN +CCCCOc1ccc(CCNC(C)=O)cc1 +C#CCCCN1CCCCC1 +CCCCCCOCCCCCCOC +CC(=O)NCCOCCOCCOCCNC(=O)CO +COCCOCCNC(=O)c1ccc(=O)n(CCOCCOC)c1 +NCC(=O)NCCCCO +CCOCCOCCOCCOCCOCCC(=O)N1CCC(C)CC1 +CC(=O)NCCN(C)CC=O +CCCCCCN1CC(C)C1 +C#CCCCCCC(=O)NCCC +COCCOCCOCCOCCOCCOCCNC(=O)c1ccccc1 +CCOCCn1cc(CCCO)nn1 +O=COCCCCOC=O +CCOCCOCCOc1ccccc1 +COCCOCCOCCOCCOCCOCCOc1ccc(/C=N/NC=O)cc1 +NCCCCCCCN1CCN(c2ccc(C=O)cc2)CC1 +CCOCCOCCOCCNC(C)=O +O=CCCCCCOCCc1cn(CCCCC=O)nn1 +CCCOCCCCn1cc(CCCO)nn1 +O=C(CN1CCNCC1)NCCOCCOCCO +C#CC1CCNCC1 +CCOc1cc(N)cc(CCOC)c1 +NC(=O)Cn1cc(CCC=O)nn1 +C#CCCCCCNCC +NCCCO +Cc1cn(CCOCCOCC=O)nn1 +NCCNC(=O)c1ccc(CO)cc1 +CCCCCC(=O)NCc1ccccc1 +CCCCCCCCCCCCN1CCN(C(=O)CO)CC1 +OCc1ccccc1 +CCCCCN +O=C(c1ccccc1)N1CCN(C2CNC2)CC1 +O=C(CCOCCOCCO)N1CCC(O)CC1 +O=CCCCCCNC(=O)CCC(=O)NCCCC=O +NCCCCCO +Cn1cc(COCCC=O)nn1 +C1CC2(CCN1)CC(CN1CC3(CCNCC3)C1)C2 +CCCCCCCCCCCCNC(=O)CCC=O +O=COCCCCCCCCCCCOC=O +O=CNCCCCCCCCNC(=O)CO +NC1CCN(C(=O)CO)CC1 +CN(CC1CCN(C=O)CC1)C1CCC1 +O=CCCCCCCCCCCCNC(=O)CO +O=CCCCCCCCCCCCCCO +COCCOCCOCCn1cc(CO)nn1 +CCCCCCCCCNCCCC +CCCCCCNC=O +CCC(=O)NCCCCCCNCC=O +CCOCCOCCOCCC(=O)NCCCO +NCC(=O)NCCCCCCCC(N)=O +NCCCCCNC(=O)c1ccc(CO)cc1 +CCCNCCOC +CCCOCCOOCCOOCCOCOC=O +NCCN1CC(N2CCCCC2)C1 +NCCCCCCO +CCCCCCCCCCCCCO +CCCNC(=O)CN1CCNCC1 +CCCOCCCCOCCCN +OCCOCCOCCO +C1CC(CN2CCNCC2)CCN1 +CCCCCCNC(=O)CCCCCN +c1ccc(O[C@H]2C[C@H](CN3CCC(CN4CCN(c5ccon5)CC4)CC3)C2)nc1 +O=CCCCCn1cc(CCOCCCC=O)nn1 +NCCO +O=CCOCCOCCOCCOCC=O +O=CC1CCN(CC2CCNCC2)CC1 +NCc1ccc(/N=N/c2ccc(NC(=O)CO)cc2)cc1 +O=CNCCOCCOCCOCCNC(=O)CO +CC(C)COC=O +CC(=O)NCCOCCOCCOCCn1cc(C=O)nn1 +COCc1cn(CCN)nn1 +COc1ccc(/C=N/NC=O)cc1 +C#CCNC(=O)COCCOCCOc1ccc(/C=N/NC(C)=O)cc1 +O=CN1C[C@@H]2C[C@H]1CN2C1CNC1 +Cn1cc(COCCOCCOCCOCCC=O)nn1 +CCCOCCOCCOCC +COc1cc(N=N)cc(OC)c1OCC(=O)NCCCCCN +Cc1cn(CCC(N)=O)nn1 +CCCOCCOCCOCCCNC=O +CCOCCOCCOCCOCCOCCn1cc(CCCCCCCCC=O)nn1 +Cc1ccc(NCCCCCN)cc1 +CCC(=O)NCCOCCNCC=O +O=CCCCCCCO +O=CN1CCC(CN2CCNCC2)CC1 +O=COCCCCCCCCOCCOCCOC=O +CCOCCOCCOCCn1cc(CNC=O)nn1 +COCCOCCOCCNC(=O)c1ccc(=O)n(CCOCCOCCOC)c1 +CCOCCOCCNC(=O)/C=C/C(N)=O +O=CCNCCCCNC(=O)CO +O=CCCCC(=O)N1CCNCC1 +COCCc1ccccc1 +CCCCCCCOc1ccc(/C=N\NC(C)=O)cc1 +Cc1cn(CCOCCOCCOCCOCCOCC=O)nn1 +C#CCCCCNC(C)=O +CCNC(=O)CCOCC +O=C(CO)N1CCC(CN2CCC(CN3CCNCC3)CC2)CC1 +O=CN1CCCN(C2CCNCC2)CC1 +O=CN1CCN(C2CCNCC2)CC1 +CCCCCCCCCCCCOC=O +COc1ccc(/C=N/N)cc1 +CCOCCC(=O)N1CCC(CCCC(=O)N2CCNCC2)CC1 +CC(=O)NCCOCCNC(=O)CO +CCCCc1cnn(C)c1 +O=CC1CN(CCCCCCCO)C1 +C#CCN1CCCCC1 +CCOCCOCCC(=O)NCCO +CCCNc1ccc(OCCOCC)cc1 +NCC(=O)NCCCCCC(=O)NCCCCCC=O +O=C(CO)NCCCCCCC(=O)NCCO +O=CCCCCNC(=O)CCCCNC(=O)CO +CCCCNC(=O)COc1ccc(CC)cc1 +CCCOCCCCCn1cc(CCCO)nn1 +CCOCCOCCOCCOCCOCCOCC=O +CCCC(=O)NCc1ccccc1 +CCOCCOCC(=O)N1CCC2(CCN(C=O)CC2)CC1 +C#CCCCCCn1cc(C)nn1 +C#CCOCCOCCOCCOCCOCCOCCN +CN1CCN(CCC2CNC2)CC1 +CC(=O)NCCCCNC(=O)CO +C#CCN1CCN(C2CCN(CC=O)CC2)CC1 +CCNC(=O)CCCCCCCO +CCC(=O)NCCOCCn1cc(C)nn1 +O=C(CO)NCCOCCOCCCN1CCC(O)CC1 +O=CCOCCOCCOCCOCCOCCNC=O +CCC(=O)NCCOCCOCCOCCN +C#CCCCCCCC(=O)NCCC +CCCCCNC +CCOCCC(=O)N1CC(O)C1 +CC(=O)NCCCCCCNC(C)=O +CN +CCNC(=O)CCOCCOCCOCC +O=CCCCCCCCCCO +O=C(CCOCCO)N1CC(O)C1 +CCCNC +CCCOCCCOCCC(=O)NCCO +CCCCCC(=O)NC +CC(=O)NCCCCCCO +CCCN1CCN(CCCC(N)=O)CC1 +C#CCN1CCN(C(=O)[C@H]2CC[C@H](C=O)CC2)CC1 +CCCOCCOCCOCC(=O)N1CCC(CN2CCNCC2)CC1 +CCCOCC=O +CO/N=C/CN +NC(=O)CCCCCCCCCCCNC(=O)c1cncnc1 +CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC +CCCCCCCCOC +CCOCCOCCC=O +OCCCCCN1CCNCC1 +CCCN(C)C(C)C +C#CCNC(=O)COCCOCCOCCOCCOCCOCCOc1ccc(/C=N/NC(C)=O)cc1 +NCCOCCOCCOCCOCCOCCC=O +CCOCCOCCOCCNC(=O)CCC=O +O=CCCCCCCCCCCNC(=O)CO +CN1CCN(CC2CCC(O)CC2)CC1 +NCCCCCC=O +O=C(c1ccccc1)N1CCNCC1 +CCCc1cn(CCCCO)nn1 +CCc1ccc(OCCCCC(=O)N2CCC(CN3CCNCC3)CC2)cc1 +O=CCCCCCNC(=O)CCC=O +CCCNCCCCCN +NCCn1cc(COCCOCCOCCOCCO)nn1 +COCCOCCOCCOCCOC +O=[SH](=O)N1CCCCC1 +CCCCCCOc1ccccc1 +O=CN1C[C@H]2C[C@@H]1CN2C1CNC1 +C#CCCCC +C#CCNC(=O)COCCOCCOCCOCCOCCOCCOc1ccc(/C=N/NC=O)cc1 +NCCCCCCCCCCCCOCC=O +C1CN(C2CCNCC2)C1 +CCCCCNC(=O)CCCNC(=O)CO +O=CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO +CCCCCCN +CCOCCOCCOCCn1cc(CCCCO)nn1 +CCCCc1cn(CCC=O)nn1 +C#CCCCCCCC +CCCCCCCC(=O)NCCCO +O=COCCCCCCCCOCCOC=O +CCCc1ccc(NC(C)=O)cc1 +CC(=O)NCCCNC(=O)CCC(=O)N1CCNCC1 +CCCCCCCCCCCCCCC +CCc1cn(CCCCCCCCO)nn1 +CCC(=O)NCc1ccc(C2=NNC=C3C4CC(C(=O)NCCCC=O)C(C4)C32)cc1 +CC(=O)NCCOCCOCCOCCOCCC=O +CCNC(=O)CN(CCS)C(=O)CCCCCCC=O +CCCc1cn(CCC=O)nn1 +CCCCCCCCC(=O)N1CCN(C)CC1 +CCC(=O)CO +COc1cc(N=N)cc(OC)c1OCC(=O)NCCCCN +CCOCCOCCN1CC(C)C1 +Cc1ccc(C)cc1 +O=COCCOCCOCCOCCOCCOCCOCCOCCOCCOC=O +O=COCCCCOCCCCOC=O +CCNC(=O)COCCOCCOCCOC +C#CCN1CCN(CC#CCNC(=O)CCC=O)CC1 +CCCCNC(=O)CN1CCN(C=O)CC1 +C#CCCCCCCCC=O +CCCNCCCN +CCCCNC(=O)CCC=O +CCCCc1cn(CCCC(=O)NCCOCCOCC)nn1 +CCOCCOCCOCCOCCNC(=O)CCN +CCOCCOCCOCCOCCn1cc(C=O)nn1 +CC(=O)NCCOCCOCCOCCOCCNC(=O)CN1CCNCC1 +CCCCCCCN1CC(C)C1 +CCCCCCCCc1cn(CCCCCC=O)nn1 +O=CCCCCOCCc1cn(CCCC=O)nn1 +NCCOCCOCCNC(=O)c1ccc(=O)n(CCOCCOCCN)c1 +NCCn1cc(CO)nn1 +CCCCCCCCC(=O)NCCC +CCCCCCCCC(=O)Nc1ccccc1 +Nc1ccc(C(=O)NC2CCNCC2)cc1 +CCCC(=O)NCCCCCCCC(=O)NCC +c1ccccc1 +CCOCCOCCn1cc(COCC)nn1 +CCCNC(=O)c1ccc(N)cc1 +CCCCCCCCCCC(=O)NCCC +CCCCCCCNC(=O)CC +CCOCCOCCOCCCCC(=O)NC +C#CCNC(=O)COCCOCCOCCOCCOCCOc1ccc(/C=N/NC=O)cc1 +C#CCCCCCCN1CCNCC1 +CC(=O)NCCOCCOCCN(C)C(C)C +CCCCCCNC(=O)CO +CCC(=O)NCCCCCCCN +C#CCCCCO +O=C(NCCC(=O)N1CCNCC1)c1ccccc1 +CCCOCCOC=O +CCCNC(=O)COCC(N)=O +O=CCCCn1cc(COCCOCCOCC=O)nn1 +O=C(CO)NCCOCCOCCC(=O)N1CCC(O)CC1 +CCCCCCCCOC=O +CCCCCCCc1cn(CCCCCCCO)nn1 +CCOCCOCCOCCCCC=O +CCCC(=O)NCCOCC +CCNC(=O)CCC(N)=O +CCCC(=O)N1CCC(C=O)CC1 +CCOCCOCCOC=O +C1CC(CN2CCOC3(CCNCC3)CC2)CCN1 +CCCCCCCn1cc(CCCCCO)nn1 +CC(=O)NCCCCNC(=O)CCC(=O)N1CCNCC1 +CC(=O)NCCOCCOCCNC(=O)CN1CCNCC1 +Cn1cc(COCCOCCOCCOCCOCCO)nn1 +CCCNCCCC(=O)NCCOCCOCC +CCNC(=O)COCCOCCOCC +CCCCCCCCCCOc1ccccc1 +CCCOCCOCCOCCOCCOCCOCCC +CCC(=O)NCCOCCOCCOCCNC(=O)CO +NCC(=O)NCCCCCCC(=O)NCCCCCCC=O +CCOc1ccccc1OCCO +CCOCCCC(=O)N(C)CC1(C)CC1 +C#CCN1CCN(CC#CCNC(=O)[C@H]2CC[C@H](C=O)CC2)CC1 +O=COCCOCCOCCOC=O +NCCOCCNC(=O)CO +O=CCCCCC=O +O=C(CO)NCCOCCOCCOCCO +CC(=O)NCCCCCCNC(=O)CO +CCOCCOCCOCCOCCOCCOCCO +O=C(CO)NCCOCCOCCCN1CC(O)C1 +CC(=O)NCCCCCCC=O +CCOCCOCCOCCC(N)=O diff --git a/CupOFMoCA-PROTAC/src/defog/protacs_data/ref_metrics_no_h.pkl b/CupOFMoCA-PROTAC/src/defog/protacs_data/ref_metrics_no_h.pkl new file mode 100644 index 0000000000000000000000000000000000000000..a9b721efe2478e35734c7c647e515b5257ed0405 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/protacs_data/ref_metrics_no_h.pkl @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:85c54bc4d487ba8858975ddc663b82081b572e7a7c41fa80a628bd8a354fafd0 +size 2016 diff --git a/CupOFMoCA-PROTAC/src/defog/setup.py b/CupOFMoCA-PROTAC/src/defog/setup.py new file mode 100644 index 0000000000000000000000000000000000000000..2216ade3099b5365a1a94e2f748c73a5675adb85 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/setup.py @@ -0,0 +1,11 @@ +from setuptools import setup, find_packages + +setup( + name="defog", + version="1.0.0", + url=None, + author="Yiming Qin, Manuel Madeira et al.", + author_email="", + description="DeFoG: Discrete flow matching for graph generation", + packages=find_packages(), +) diff --git a/CupOFMoCA-PROTAC/src/defog/src/__init__.py b/CupOFMoCA-PROTAC/src/defog/src/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/CupOFMoCA-PROTAC/src/defog/src/analysis/__init__.py b/CupOFMoCA-PROTAC/src/defog/src/analysis/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/CupOFMoCA-PROTAC/src/defog/src/analysis/dist_helper.py b/CupOFMoCA-PROTAC/src/defog/src/analysis/dist_helper.py new file mode 100644 index 0000000000000000000000000000000000000000..ace88d73af88493362b4734b0cf12a5573d3bbdb --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/analysis/dist_helper.py @@ -0,0 +1,167 @@ +############################################################################### +# +# Adapted from https://github.com/lrjconan/GRAN/ which in turn is adapted from https://github.com/JiaxuanYou/graph-generation +# +############################################################################### +import pyemd +import numpy as np +import concurrent.futures +from functools import partial +from scipy.linalg import toeplitz + + +def emd(x, y, distance_scaling=1.0): + support_size = max(len(x), len(y)) + d_mat = toeplitz(range(support_size)).astype(float) + distance_mat = d_mat / distance_scaling + + # convert histogram values x and y to float, and make them equal len + x = x.astype(float) + y = y.astype(float) + if len(x) < len(y): + x = np.hstack((x, [0.0] * (support_size - len(x)))) + elif len(y) < len(x): + y = np.hstack((y, [0.0] * (support_size - len(y)))) + + emd = pyemd.emd(x, y, distance_mat) + return emd + + +def l2(x, y): + dist = np.linalg.norm(x - y, 2) + return dist + + +def emd(x, y, sigma=1.0, distance_scaling=1.0): + """EMD + Args: + x, y: 1D pmf of two distributions with the same support + sigma: standard deviation + """ + support_size = max(len(x), len(y)) + d_mat = toeplitz(range(support_size)).astype(float) + distance_mat = d_mat / distance_scaling + + # convert histogram values x and y to float, and make them equal len + x = x.astype(float) + y = y.astype(float) + if len(x) < len(y): + x = np.hstack((x, [0.0] * (support_size - len(x)))) + elif len(y) < len(x): + y = np.hstack((y, [0.0] * (support_size - len(y)))) + + return np.abs(pyemd.emd(x, y, distance_mat)) + + +def gaussian_emd(x, y, sigma=1.0, distance_scaling=1.0): + """Gaussian kernel with squared distance in exponential term replaced by EMD + Args: + x, y: 1D pmf of two distributions with the same support + sigma: standard deviation + """ + support_size = max(len(x), len(y)) + d_mat = toeplitz(range(support_size)).astype(float) + distance_mat = d_mat / distance_scaling + + # convert histogram values x and y to float, and make them equal len + x = x.astype(float) + y = y.astype(float) + if len(x) < len(y): + x = np.hstack((x, [0.0] * (support_size - len(x)))) + elif len(y) < len(x): + y = np.hstack((y, [0.0] * (support_size - len(y)))) + + emd = pyemd.emd(x, y, distance_mat) + return np.exp(-emd * emd / (2 * sigma * sigma)) + + +def gaussian(x, y, sigma=1.0): + support_size = max(len(x), len(y)) + # convert histogram values x and y to float, and make them equal len + x = x.astype(float) + y = y.astype(float) + if len(x) < len(y): + x = np.hstack((x, [0.0] * (support_size - len(x)))) + elif len(y) < len(x): + y = np.hstack((y, [0.0] * (support_size - len(y)))) + + dist = np.linalg.norm(x - y, 2) + return np.exp(-dist * dist / (2 * sigma * sigma)) + + +def gaussian_tv(x, y, sigma=1.0): + support_size = max(len(x), len(y)) + # convert histogram values x and y to float, and make them equal len + x = x.astype(float) + y = y.astype(float) + if len(x) < len(y): + x = np.hstack((x, [0.0] * (support_size - len(x)))) + elif len(y) < len(x): + y = np.hstack((y, [0.0] * (support_size - len(y)))) + + dist = np.abs(x - y).sum() / 2.0 + return np.exp(-dist * dist / (2 * sigma * sigma)) + + +def kernel_parallel_unpacked(x, samples2, kernel): + d = 0 + for s2 in samples2: + d += kernel(x, s2) + return d + + +def kernel_parallel_worker(t): + return kernel_parallel_unpacked(*t) + + +def disc(samples1, samples2, kernel, is_parallel=True, *args, **kwargs): + """Discrepancy between 2 samples""" + d = 0 + + if not is_parallel: + for s1 in samples1: + for s2 in samples2: + d += kernel(s1, s2, *args, **kwargs) + else: + with concurrent.futures.ThreadPoolExecutor() as executor: + for dist in executor.map( + kernel_parallel_worker, + [(s1, samples2, partial(kernel, *args, **kwargs)) for s1 in samples1], + ): + d += dist + if len(samples1) * len(samples2) > 0: + d /= len(samples1) * len(samples2) + else: + d = 1e6 + return d + + +def compute_mmd(samples1, samples2, kernel, is_hist=True, *args, **kwargs): + """MMD between two samples""" + # normalize histograms into pmf + if is_hist: + samples1 = [s1 / (np.sum(s1) + 1e-6) for s1 in samples1] + samples2 = [s2 / (np.sum(s2) + 1e-6) for s2 in samples2] + mmd = ( + disc(samples1, samples1, kernel, *args, **kwargs) + + disc(samples2, samples2, kernel, *args, **kwargs) + - 2 * disc(samples1, samples2, kernel, *args, **kwargs) + ) + + mmd = np.abs(mmd) + + if mmd < 0: + import pdb + + pdb.set_trace() + + return mmd + + +def compute_emd(samples1, samples2, kernel, is_hist=True, *args, **kwargs): + """EMD between average of two samples""" + # normalize histograms into pmf + if is_hist: + samples1 = [np.mean(samples1)] + samples2 = [np.mean(samples2)] + return disc(samples1, samples2, kernel, *args, **kwargs), [samples1[0], samples2[0]] diff --git a/CupOFMoCA-PROTAC/src/defog/src/analysis/rdkit_functions.py b/CupOFMoCA-PROTAC/src/defog/src/analysis/rdkit_functions.py new file mode 100644 index 0000000000000000000000000000000000000000..86b579daffca34cd0af7557dd48baefa22455c3d --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/analysis/rdkit_functions.py @@ -0,0 +1,666 @@ +import math +import numpy as np +import torch +import re +import wandb +import pandas as pd +from tqdm import tqdm +from torchmetrics import MeanSquaredError, MeanAbsoluteError + +try: + from rdkit import Chem + from rdkit.Chem.rdDistGeom import ETKDGv3, EmbedMolecule + from rdkit.Chem.rdForceFieldHelpers import ( + MMFFHasAllMoleculeParams, + MMFFOptimizeMolecule, + ) + + print("Found rdkit, all good") +except ModuleNotFoundError as e: + use_rdkit = False + from warnings import warn + + warn("Didn't find rdkit, this will fail") + assert use_rdkit, "Didn't find rdkit" + +try: + import psi4 +except ModuleNotFoundError: + print("PSI4 not found") + +allowed_bonds = { + "H": 1, + "C": 4, + "N": 3, + "O": 2, + "F": 1, + "B": 3, + "Al": 3, + "Si": 4, + "P": [3, 5], + "S": 4, + "Cl": 1, + "As": 3, + "Br": 1, + "I": 1, + "Hg": [1, 2], + "Bi": [3, 5], + "Se": [2, 4, 6], +} +bond_dict = [ + None, + Chem.rdchem.BondType.SINGLE, + Chem.rdchem.BondType.DOUBLE, + Chem.rdchem.BondType.TRIPLE, + Chem.rdchem.BondType.AROMATIC, +] +ATOM_VALENCY = {6: 4, 7: 3, 8: 2, 9: 1, 15: 3, 16: 2, 17: 1, 35: 1, 53: 1} + + +class BasicMolecularMetrics(object): + def __init__(self, dataset_info, train_smiles=None, args=None): + self.atom_decoder = dataset_info.atom_decoder + self.dataset_info = dataset_info + self.args = args + + # Retrieve dataset smiles only for qm9 currently. + self.dataset_smiles_list = train_smiles + self.cond_val = MeanAbsoluteError() + + def compute_validity(self, generated): + """generated: list of couples (positions, atom_types)""" + valid = [] + num_components = [] + all_smiles = [] + all_smiles_without_test = [] + + for graph in tqdm( + generated, desc="Generated molecules validity check progress" + ): + atom_types, edge_types = graph + mol = build_molecule(atom_types, edge_types, self.dataset_info.atom_decoder) + smiles = mol2smiles(mol) + all_smiles_without_test.append(mol2smilesWithNoSanitize(mol)) + try: + mol_frags = Chem.rdmolops.GetMolFrags( + mol, asMols=True, sanitizeFrags=True + ) + num_components.append(len(mol_frags)) + except: + pass + if smiles is not None: + try: + mol_frags = Chem.rdmolops.GetMolFrags( + mol, asMols=True, sanitizeFrags=True + ) + largest_mol = max( + mol_frags, default=mol, key=lambda m: m.GetNumAtoms() + ) + smiles = mol2smiles(largest_mol) + valid.append(smiles) + all_smiles.append(smiles) + except Chem.rdchem.AtomValenceException: + print("Valence error in GetmolFrags") + all_smiles.append(None) + except Chem.rdchem.KekulizeException: + print("Can't kekulize molecule") + all_smiles.append(None) + else: + all_smiles.append(None) + + with open(r"final_smiles_all.txt", "w") as fp: + for smiles in all_smiles_without_test: + # write each item on a new line + fp.write("%s\n" % smiles) + print("All smiles saved") + + print(all_smiles_without_test) + df = pd.DataFrame(all_smiles_without_test, columns=["SMILES"]) + df.to_csv("final_smiles_all.csv", index=False) + print("All SMILES saved to CSV") + + return valid, len(valid) / len(generated), np.array(num_components), all_smiles + + def compute_uniqueness(self, valid): + """valid: list of SMILES strings.""" + return list(set(valid)), len(set(valid)) / len(valid) + + def compute_novelty(self, unique): + num_novel = 0 + novel = [] + if self.dataset_smiles_list is None: + print("Dataset smiles is None, novelty computation skipped") + return 1, 1 + for smiles in tqdm(unique, desc="Unique molecules novelty check progress"): + if smiles not in self.dataset_smiles_list: + novel.append(smiles) + num_novel += 1 + return novel, num_novel / len(unique) + + def compute_relaxed_validity(self, generated): + valid = [] + for graph in tqdm( + generated, desc="Generated molecules relaxed validity check progress" + ): + atom_types, edge_types = graph + mol = build_molecule_with_partial_charges( + atom_types, edge_types, self.dataset_info.atom_decoder + ) + smiles = mol2smiles(mol) + if smiles is not None: + try: + mol_frags = Chem.rdmolops.GetMolFrags( + mol, asMols=True, sanitizeFrags=True + ) + largest_mol = max( + mol_frags, default=mol, key=lambda m: m.GetNumAtoms() + ) + smiles = mol2smiles(largest_mol) + valid.append(smiles) + except Chem.rdchem.AtomValenceException: + print("Valence error in GetmolFrags") + except Chem.rdchem.KekulizeException: + print("Can't kekulize molecule") + return valid, len(valid) / len(generated) + + def cond_sample_metric(self, samples, input_properties): + mols_dipoles = [] + mols_homo = [] + self.num_valid_molecules = 0 + self.num_total = 0 + + # Hardware side settings (CPU thread number and memory settings used for calculation) + psi4.set_num_threads(nthread=4) + psi4.set_memory("5GB") + psi4.core.set_output_file("psi4_output.dat", False) + # input_properties = torch.cat(input_properties).unsqueeze(-1) + # print(input_properties) + true_properties = [] + + for i, sample in enumerate(samples): + atom_types, edge_types = sample + mol = build_molecule_with_partial_charges( + atom_types, edge_types, self.dataset_info.atom_decoder + ) + try: + Chem.SanitizeMol(mol) + except: + print("invalid chemistry") + continue + + # Coarse 3D structure optimization by generating 3D structure from SMILES + mol = Chem.AddHs(mol) + params = ETKDGv3() + params.randomSeed = 1 + try: + EmbedMolecule(mol, params) + except Chem.rdchem.AtomValenceException: + print("invalid chemistry") + continue + + # Structural optimization with MMFF (Merck Molecular Force Field) + try: + s = MMFFOptimizeMolecule(mol) + print(s) + except: + print("Bad conformer ID") + continue + + try: + conf = mol.GetConformer() + except: + print("Can not get conformer") + continue + + # Convert to a format that can be input to Psi4. + # Set charge and spin multiplicity (below is charge 0, spin multiplicity 1) + + # Get the formal charge + fc = "FormalCharge" + mol_FormalCharge = ( + int(mol.GetProp(fc)) if mol.HasProp(fc) else Chem.GetFormalCharge(mol) + ) + + sm = "SpinMultiplicity" + if mol.HasProp(sm): + mol_spin_multiplicity = int(mol.GetProp(sm)) + else: + # Calculate spin multiplicity using Hund's rule of maximum multiplicity... + NumRadicalElectrons = 0 + for Atom in mol.GetAtoms(): + NumRadicalElectrons += Atom.GetNumRadicalElectrons() + TotalElectronicSpin = NumRadicalElectrons / 2 + SpinMultiplicity = 2 * TotalElectronicSpin + 1 + mol_spin_multiplicity = int(SpinMultiplicity) + + mol_input = "%s %s" % (mol_FormalCharge, mol_spin_multiplicity) + print(mol_input) + # mol_input = "0 1" + + # Describe the coordinates of each atom in XYZ format + for atom in mol.GetAtoms(): + mol_input += ( + "\n " + + atom.GetSymbol() + + " " + + str(conf.GetAtomPosition(atom.GetIdx()).x) + + " " + + str(conf.GetAtomPosition(atom.GetIdx()).y) + + " " + + str(conf.GetAtomPosition(atom.GetIdx()).z) + ) + + try: + molecule = psi4.geometry(mol_input) + except: + print("Can not calculate psi4 geometry") + continue + + # Convert to a format that can be input to pyscf + # Set calculation method (functional) and basis set + level = "b3lyp/6-31G*" + + # Calculation method (functional), example of basis set + # theory = ['hf', 'b3lyp'] + # basis_set = ['sto-3g', '3-21G', '6-31G(d)', '6-31+G(d,p)', '6-311++G(2d,p)'] + + # Perform structural optimization calculations + print("Psi4 calculation starts!!!") + print("input properties", input_properties[i]) + # energy, wave_function = psi4.optimize(level, molecule=molecule, return_wfn=True) + try: + energy, wave_function = psi4.energy( + level, molecule=molecule, return_wfn=True + ) + true_properties.append(input_properties[i]) + except psi4.driver.SCFConvergenceError: + print("Psi4 did not converge") + continue + + print("Chemistry information check!!!") + + if self.args.general.target in ["mu", "both"]: + dip_x, dip_y, dip_z = ( + wave_function.variable("SCF DIPOLE")[0], + wave_function.variable("SCF DIPOLE")[1], + wave_function.variable("SCF DIPOLE")[2], + ) + dipole_moment = math.sqrt(dip_x**2 + dip_y**2 + dip_z**2) * 2.5417464519 + print("Dipole moment", dipole_moment) + mols_dipoles.append(dipole_moment) + + if self.args.general.target in ["homo", "both"]: + # Compute HOMO (Unit: au= Hartree） + LUMO_idx = wave_function.nalpha() + HOMO_idx = LUMO_idx - 1 + homo = wave_function.epsilon_a_subset("AO", "ALL").np[HOMO_idx] + + # convert unit from a.u. to ev + # homo = homo * 27.211324570273 + print("HOMO", homo) + mols_homo.append(homo) + + true_properties = torch.cat(true_properties).unsqueeze(-1) + + num_valid_molecules = max(len(mols_dipoles), len(mols_homo)) + print("Number of valid samples", num_valid_molecules) + self.num_valid_molecules += num_valid_molecules + self.num_total += len(samples) + + mols_dipoles = torch.FloatTensor(mols_dipoles) + mols_homo = torch.FloatTensor(mols_homo) + + if self.args.general.target == "mu": + mae = self.cond_val( + mols_dipoles.unsqueeze(1), + # input_properties.repeat(len(mols_dipoles), 1).cpu(), + true_properties, + ) + + elif self.args.general.target == "homo": + mae = self.cond_val( + mols_homo.unsqueeze(1), + # input_properties.repeat(len(mols_homo), 1).cpu() + true_properties, + ) + + elif self.args.general.target == "both": + properties = torch.hstack( + (mols_dipoles.unsqueeze(1), mols_homo.unsqueeze(1)) + ) + mae = self.cond_val( + properties, + # input_properties.repeat(len(mols_dipoles), 1).cpu() + true_properties, + ) + + print("Conditional generation metric:") + print(f"MAE: {mae}") + # wandb.log( + # { + # "val_epoch/conditional generation mae": mae, + # "Valid molecules": num_valid_molecules, + # } + # ) + + return mae, self.num_valid_molecules / self.num_total + + def evaluate(self, generated, input_properties=None, test=False): + """generated: list of pairs (positions: n x 3, atom_types: n [int]) + the positions and atom types should already be masked.""" + valid, validity, num_components, all_smiles = self.compute_validity(generated) + + if test: + with open(r"final_smiles.txt", "w") as fp: + for smiles in all_smiles: + # write each item on a new line + fp.write("%s\n" % smiles) + print("All smiles saved") + + print(all_smiles) + df = pd.DataFrame(all_smiles, columns=["SMILES"]) + df.to_csv("final_smiles.csv", index=False) + print("All SMILES saved to CSV") + + nc_mu = num_components.mean() if len(num_components) > 0 else 0 + nc_min = num_components.min() if len(num_components) > 0 else 0 + nc_max = num_components.max() if len(num_components) > 0 else 0 + print(f"Validity over {len(generated)} molecules: {validity * 100 :.2f}%") + print( + f"Number of connected components of {len(generated)} molecules: min:{nc_min:.2f} mean:{nc_mu:.2f} max:{nc_max:.2f}" + ) + + relaxed_valid, relaxed_validity = self.compute_relaxed_validity(generated) + print( + f"Relaxed validity over {len(generated)} molecules: {relaxed_validity * 100 :.2f}%" + ) + + cond_mae = cond_val = -1.0 + if input_properties is not None: + cond_mae, cond_val = self.cond_sample_metric(generated, input_properties) + + if relaxed_validity > 0: + unique, uniqueness = self.compute_uniqueness(relaxed_valid) + print( + f"Uniqueness over {len(relaxed_valid)} valid molecules: {uniqueness * 100 :.2f}%" + ) + + if self.dataset_smiles_list is not None: + _, novelty = self.compute_novelty(unique) + print( + f"Novelty over {len(unique)} unique valid molecules: {novelty * 100 :.2f}%" + ) + else: + novelty = -1.0 + else: + novelty = -1.0 + uniqueness = 0.0 + unique = [] + return ( + [validity, relaxed_validity, uniqueness, novelty], + unique, + dict(nc_min=nc_min, nc_max=nc_max, nc_mu=nc_mu), + all_smiles, + [cond_mae, cond_val], + ) + + +def mol2smiles(mol): + try: + Chem.SanitizeMol(mol) + except ValueError: + return None + return Chem.MolToSmiles(mol) + + +def mol2smilesWithNoSanitize(mol): + return Chem.MolToSmiles(mol) + + +def build_molecule(atom_types, edge_types, atom_decoder, verbose=False): + if verbose: + print("building new molecule") + + mol = Chem.RWMol() + for atom in atom_types: + a = Chem.Atom(atom_decoder[atom.item()]) + mol.AddAtom(a) + if verbose: + print("Atom added: ", atom.item(), atom_decoder[atom.item()]) + + edge_types = torch.triu(edge_types) + edge_types[edge_types >= 5] = 0 # set edges in virtual state to non-bonded + all_bonds = torch.nonzero(edge_types) + for i, bond in enumerate(all_bonds): + if bond[0].item() != bond[1].item(): + mol.AddBond( + bond[0].item(), + bond[1].item(), + bond_dict[edge_types[bond[0], bond[1]].item()], + ) + if verbose: + print( + "bond added:", + bond[0].item(), + bond[1].item(), + edge_types[bond[0], bond[1]].item(), + bond_dict[edge_types[bond[0], bond[1]].item()], + ) + return mol + + +def build_molecule_with_partial_charges( + atom_types, edge_types, atom_decoder, verbose=False +): + if verbose: + print("\nbuilding new molecule") + + mol = Chem.RWMol() + for atom in atom_types: + a = Chem.Atom(atom_decoder[atom.item()]) + mol.AddAtom(a) + if verbose: + print("Atom added: ", atom.item(), atom_decoder[atom.item()]) + edge_types = torch.triu(edge_types) + edge_types[edge_types >= 5] = 0 # set edges in virtual state to non-bonded + all_bonds = torch.nonzero(edge_types) + + for i, bond in enumerate(all_bonds): + if bond[0].item() != bond[1].item(): + mol.AddBond( + bond[0].item(), + bond[1].item(), + bond_dict[edge_types[bond[0], bond[1]].item()], + ) + if verbose: + print( + "bond added:", + bond[0].item(), + bond[1].item(), + edge_types[bond[0], bond[1]].item(), + bond_dict[edge_types[bond[0], bond[1]].item()], + ) + # add formal charge to atom: e.g. [O+], [N+], [S+] + # not support [O-], [N-], [S-], [NH+] etc. + flag, atomid_valence = check_valency(mol) + if verbose: + print("flag, valence", flag, atomid_valence) + if flag: + continue + else: + assert len(atomid_valence) == 2 + idx = atomid_valence[0] + v = atomid_valence[1] + an = mol.GetAtomWithIdx(idx).GetAtomicNum() + if verbose: + print("atomic num of atom with a large valence", an) + if an in (7, 8, 16) and (v - ATOM_VALENCY[an]) == 1: + mol.GetAtomWithIdx(idx).SetFormalCharge(1) + # print("Formal charge added") + return mol + + +# Functions from GDSS +def check_valency(mol): + try: + Chem.SanitizeMol(mol, sanitizeOps=Chem.SanitizeFlags.SANITIZE_PROPERTIES) + return True, None + except ValueError as e: + e = str(e) + p = e.find("#") + e_sub = e[p:] + atomid_valence = list(map(int, re.findall(r"\d+", e_sub))) + return False, atomid_valence + + +def correct_mol(m): + # xsm = Chem.MolToSmiles(x, isomericSmiles=True) + mol = m + + ##### + no_correct = False + flag, _ = check_valency(mol) + if flag: + no_correct = True + + while True: + flag, atomid_valence = check_valency(mol) + if flag: + break + else: + assert len(atomid_valence) == 2 + idx = atomid_valence[0] + v = atomid_valence[1] + queue = [] + check_idx = 0 + for b in mol.GetAtomWithIdx(idx).GetBonds(): + type = int(b.GetBondType()) + queue.append((b.GetIdx(), type, b.GetBeginAtomIdx(), b.GetEndAtomIdx())) + if type == 12: + check_idx += 1 + queue.sort(key=lambda tup: tup[1], reverse=True) + + if queue[-1][1] == 12: + return None, no_correct + elif len(queue) > 0: + start = queue[check_idx][2] + end = queue[check_idx][3] + t = queue[check_idx][1] - 1 + mol.RemoveBond(start, end) + if t >= 1: + mol.AddBond(start, end, bond_dict[t]) + return mol, no_correct + + +def valid_mol_can_with_seg(m, largest_connected_comp=True): + if m is None: + return None + sm = Chem.MolToSmiles(m, isomericSmiles=True) + if largest_connected_comp and "." in sm: + vsm = [ + (s, len(s)) for s in sm.split(".") + ] # 'C.CC.CCc1ccc(N)cc1CCC=O'.split('.') + vsm.sort(key=lambda tup: tup[1], reverse=True) + mol = Chem.MolFromSmiles(vsm[0][0]) + else: + mol = Chem.MolFromSmiles(sm) + return mol + + +if __name__ == "__main__": + smiles_mol = "C1CCC1" + print("Smiles mol %s" % smiles_mol) + chem_mol = Chem.MolFromSmiles(smiles_mol) + block_mol = Chem.MolToMolBlock(chem_mol) + print("Block mol:") + print(block_mol) + +use_rdkit = True + + +def check_stability( + atom_types, edge_types, dataset_info, debug=False, atom_decoder=None +): + if atom_decoder is None: + atom_decoder = dataset_info.atom_decoder + + n_bonds = np.zeros(len(atom_types), dtype="int") + + for i in range(len(atom_types)): + for j in range(i + 1, len(atom_types)): + n_bonds[i] += abs((edge_types[i, j] + edge_types[j, i]) / 2) + n_bonds[j] += abs((edge_types[i, j] + edge_types[j, i]) / 2) + n_stable_bonds = 0 + for atom_type, atom_n_bond in zip(atom_types, n_bonds): + possible_bonds = allowed_bonds[atom_decoder[atom_type]] + if type(possible_bonds) == int: + is_stable = possible_bonds == atom_n_bond + else: + is_stable = atom_n_bond in possible_bonds + if not is_stable and debug: + print( + "Invalid bonds for molecule %s with %d bonds" + % (atom_decoder[atom_type], atom_n_bond) + ) + n_stable_bonds += int(is_stable) + + molecule_stable = n_stable_bonds == len(atom_types) + return molecule_stable, n_stable_bonds, len(atom_types) + + +def compute_molecular_metrics( + molecule_list, train_smiles, dataset_info, labels, args=None, test=False +): + """molecule_list: (dict)""" + + if not dataset_info.remove_h: + print(f"Analyzing molecule stability...") + + molecule_stable = 0 + nr_stable_bonds = 0 + n_atoms = 0 + n_molecules = len(molecule_list) + + for i, mol in tqdm( + enumerate(molecule_list), desc="Stability computation progress" + ): + atom_types, edge_types = mol + + validity_results = check_stability(atom_types, edge_types, dataset_info) + + molecule_stable += int(validity_results[0]) + nr_stable_bonds += int(validity_results[1]) + n_atoms += int(validity_results[2]) + + # Validity + fraction_mol_stable = molecule_stable / float(n_molecules) + fraction_atm_stable = nr_stable_bonds / float(n_atoms) + validity_dict = { + "mol_stable": fraction_mol_stable, + "atm_stable": fraction_atm_stable, + } + if wandb.run: + wandb.log(validity_dict) + else: + validity_dict = {"mol_stable": -1, "atm_stable": -1} + + metrics = BasicMolecularMetrics(dataset_info, train_smiles, args) + rdkit_metrics = metrics.evaluate(molecule_list, labels, test) + all_smiles = rdkit_metrics[-2] + + nc = rdkit_metrics[-3] + dic = { + "Validity": rdkit_metrics[0][0], + "Relaxed Validity": rdkit_metrics[0][1], + "Uniqueness": rdkit_metrics[0][2], + "Novelty": rdkit_metrics[0][3], + "nc_max": nc["nc_max"], + "nc_mu": nc["nc_mu"], + "cond_mae": rdkit_metrics[-1][0], + "cond_val": rdkit_metrics[-1][1], + } + if wandb.run: + dic = dic + wandb.log(dic) + + return validity_dict, rdkit_metrics, all_smiles, dic diff --git a/CupOFMoCA-PROTAC/src/defog/src/analysis/spectre_utils.py b/CupOFMoCA-PROTAC/src/defog/src/analysis/spectre_utils.py new file mode 100644 index 0000000000000000000000000000000000000000..d01c6f9a24eb277cc3d7417384cfe7f8f0b91e62 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/analysis/spectre_utils.py @@ -0,0 +1,1195 @@ +############################################################################### +# +# Adapted from https://github.com/lrjconan/GRAN/ which in turn is adapted from https://github.com/JiaxuanYou/graph-generation +# +############################################################################### +import graph_tool.all as gt + +##Navigate to the ./util/orca directory and compile orca.cpp +# g++ -O2 -std=c++11 -o orca orca.cpp +import os +import sys +import copy +import signal +import torch +import torch.nn as nn +import numpy as np +import networkx as nx +import subprocess as sp +import concurrent.futures + +import pygsp as pg +import secrets +from string import ascii_uppercase, digits +from datetime import datetime +from scipy.linalg import eigvalsh +from scipy.stats import chi2 +from analysis.dist_helper import ( + compute_mmd, + gaussian_emd, + gaussian, + emd, + gaussian_tv, + disc, +) +from torch_geometric.utils import to_networkx +import wandb + +from metrics.abstract_metrics import compute_ratios + +PRINT_TIME = False +__all__ = [ + "degree_stats", + "clustering_stats", + "orbit_stats_all", + "spectral_stats", + "eval_acc_lobster_graph", +] + + +# Define a timeout handler +def handler(signum, frame): + raise TimeoutError + + +# Set the signal handler for the alarm +signal.signal(signal.SIGALRM, handler) + + +def degree_worker(G): + return np.array(nx.degree_histogram(G)) + + +def degree_stats(graph_ref_list, graph_pred_list, is_parallel=True, compute_emd=False): + """Compute the distance between the degree distributions of two unordered sets of graphs. + Args: + graph_ref_list, graph_target_list: two lists of networkx graphs to be evaluated + """ + sample_ref = [] + sample_pred = [] + # in case an empty graph is generated + graph_pred_list_remove_empty = [ + G for G in graph_pred_list if not G.number_of_nodes() == 0 + ] + + prev = datetime.now() + if is_parallel: + with concurrent.futures.ThreadPoolExecutor() as executor: + for deg_hist in executor.map(degree_worker, graph_ref_list): + sample_ref.append(deg_hist) + with concurrent.futures.ThreadPoolExecutor() as executor: + for deg_hist in executor.map(degree_worker, graph_pred_list_remove_empty): + sample_pred.append(deg_hist) + else: + for i in range(len(graph_ref_list)): + degree_temp = np.array(nx.degree_histogram(graph_ref_list[i])) + sample_ref.append(degree_temp) + for i in range(len(graph_pred_list_remove_empty)): + degree_temp = np.array(nx.degree_histogram(graph_pred_list_remove_empty[i])) + sample_pred.append(degree_temp) + + # mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=gaussian_emd) + # mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=emd) + if compute_emd: + # EMD option uses the same computation as GraphRNN, the alternative is MMD as computed by GRAN + # mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=emd) + mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=gaussian_emd) + else: + mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=gaussian_tv) + # mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=gaussian) + + elapsed = datetime.now() - prev + if PRINT_TIME: + print("Time computing degree mmd: ", elapsed) + return mmd_dist + + +############################################################################### + + +def spectral_worker(G, n_eigvals=-1): + # eigs = nx.laplacian_spectrum(G) + try: + eigs = eigvalsh(nx.normalized_laplacian_matrix(G).todense()) + except: + eigs = np.zeros(G.number_of_nodes()) + if n_eigvals > 0: + eigs = eigs[1 : n_eigvals + 1] + spectral_pmf, _ = np.histogram(eigs, bins=200, range=(-1e-5, 2), density=False) + spectral_pmf = spectral_pmf / spectral_pmf.sum() + return spectral_pmf + + +def get_spectral_pmf(eigs, max_eig): + spectral_pmf, _ = np.histogram( + np.clip(eigs, 0, max_eig), bins=200, range=(-1e-5, max_eig), density=False + ) + spectral_pmf = spectral_pmf / spectral_pmf.sum() + return spectral_pmf + + +def eigval_stats( + eig_ref_list, eig_pred_list, max_eig=20, is_parallel=True, compute_emd=False +): + """Compute the distance between the degree distributions of two unordered sets of graphs. + Args: + graph_ref_list, graph_target_list: two lists of networkx graphs to be evaluated + """ + sample_ref = [] + sample_pred = [] + + prev = datetime.now() + if is_parallel: + with concurrent.futures.ThreadPoolExecutor() as executor: + for spectral_density in executor.map( + get_spectral_pmf, + eig_ref_list, + [max_eig for i in range(len(eig_ref_list))], + ): + sample_ref.append(spectral_density) + with concurrent.futures.ThreadPoolExecutor() as executor: + for spectral_density in executor.map( + get_spectral_pmf, + eig_pred_list, + [max_eig for i in range(len(eig_ref_list))], + ): + sample_pred.append(spectral_density) + else: + for i in range(len(eig_ref_list)): + spectral_temp = get_spectral_pmf(eig_ref_list[i]) + sample_ref.append(spectral_temp) + for i in range(len(eig_pred_list)): + spectral_temp = get_spectral_pmf(eig_pred_list[i]) + sample_pred.append(spectral_temp) + + # mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=gaussian_emd) + if compute_emd: + mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=emd) + else: + mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=gaussian_tv) + # mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=gaussian) + + elapsed = datetime.now() - prev + if PRINT_TIME: + print("Time computing eig mmd: ", elapsed) + return mmd_dist + + +def eigh_worker(G): + L = nx.normalized_laplacian_matrix(G).todense() + try: + eigvals, eigvecs = np.linalg.eigh(L) + except: + eigvals = np.zeros(L[0, :].shape) + eigvecs = np.zeros(L.shape) + return (eigvals, eigvecs) + + +def compute_list_eigh(graph_list, is_parallel=False): + eigval_list = [] + eigvec_list = [] + if is_parallel: + with concurrent.futures.ThreadPoolExecutor() as executor: + for e_U in executor.map(eigh_worker, graph_list): + eigval_list.append(e_U[0]) + eigvec_list.append(e_U[1]) + else: + for i in range(len(graph_list)): + e_U = eigh_worker(graph_list[i]) + eigval_list.append(e_U[0]) + eigvec_list.append(e_U[1]) + return eigval_list, eigvec_list + + +def get_spectral_filter_worker(eigvec, eigval, filters, bound=1.4): + ges = filters.evaluate(eigval) + linop = [] + for ge in ges: + linop.append(eigvec @ np.diag(ge) @ eigvec.T) + linop = np.array(linop) + norm_filt = np.sum(linop**2, axis=2) + hist_range = [0, bound] + hist = np.array( + [np.histogram(x, range=hist_range, bins=100)[0] for x in norm_filt] + ) # NOTE: change number of bins + return hist.flatten() + + +def spectral_filter_stats( + eigvec_ref_list, + eigval_ref_list, + eigvec_pred_list, + eigval_pred_list, + is_parallel=False, + compute_emd=False, +): + """Compute the distance between the eigvector sets. + Args: + graph_ref_list, graph_target_list: two lists of networkx graphs to be evaluated + """ + prev = datetime.now() + + class DMG(object): + """Dummy Normalized Graph""" + + lmax = 2 + + n_filters = 12 + filters = pg.filters.Abspline(DMG, n_filters) + bound = np.max(filters.evaluate(np.arange(0, 2, 0.01))) + sample_ref = [] + sample_pred = [] + if is_parallel: + with concurrent.futures.ThreadPoolExecutor() as executor: + for spectral_density in executor.map( + get_spectral_filter_worker, + eigvec_ref_list, + eigval_ref_list, + [filters for i in range(len(eigval_ref_list))], + [bound for i in range(len(eigval_ref_list))], + ): + sample_ref.append(spectral_density) + with concurrent.futures.ThreadPoolExecutor() as executor: + for spectral_density in executor.map( + get_spectral_filter_worker, + eigvec_pred_list, + eigval_pred_list, + [filters for i in range(len(eigval_pred_list))], + [bound for i in range(len(eigval_pred_list))], + ): + sample_pred.append(spectral_density) + else: + for i in range(len(eigval_ref_list)): + try: + spectral_temp = get_spectral_filter_worker( + eigvec_ref_list[i], eigval_ref_list[i], filters, bound + ) + sample_ref.append(spectral_temp) + except: + pass + for i in range(len(eigval_pred_list)): + try: + spectral_temp = get_spectral_filter_worker( + eigvec_pred_list[i], eigval_pred_list[i], filters, bound + ) + sample_pred.append(spectral_temp) + except: + pass + + if compute_emd: + # EMD option uses the same computation as GraphRNN, the alternative is MMD as computed by GRAN + # mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=emd) + mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=gaussian_emd) + else: + mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=gaussian_tv) + + elapsed = datetime.now() - prev + if PRINT_TIME: + print("Time computing spectral filter stats: ", elapsed) + return mmd_dist + + +def spectral_stats( + graph_ref_list, graph_pred_list, is_parallel=True, n_eigvals=-1, compute_emd=False +): + """Compute the distance between the degree distributions of two unordered sets of graphs. + Args: + graph_ref_list, graph_target_list: two lists of networkx graphs to be evaluated + """ + sample_ref = [] + sample_pred = [] + # in case an empty graph is generated + graph_pred_list_remove_empty = [ + G for G in graph_pred_list if not G.number_of_nodes() == 0 + ] + + prev = datetime.now() + if is_parallel: + with concurrent.futures.ThreadPoolExecutor() as executor: + for spectral_density in executor.map( + spectral_worker, graph_ref_list, [n_eigvals for i in graph_ref_list] + ): + sample_ref.append(spectral_density) + with concurrent.futures.ThreadPoolExecutor() as executor: + for spectral_density in executor.map( + spectral_worker, + graph_pred_list_remove_empty, + [n_eigvals for i in graph_pred_list_remove_empty], + ): + sample_pred.append(spectral_density) + else: + for i in range(len(graph_ref_list)): + spectral_temp = spectral_worker(graph_ref_list[i], n_eigvals) + sample_ref.append(spectral_temp) + for i in range(len(graph_pred_list_remove_empty)): + spectral_temp = spectral_worker(graph_pred_list_remove_empty[i], n_eigvals) + sample_pred.append(spectral_temp) + + # mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=gaussian_emd) + # mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=emd) + if compute_emd: + # EMD option uses the same computation as GraphRNN, the alternative is MMD as computed by GRAN + # mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=emd) + mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=gaussian_emd) + else: + mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=gaussian_tv) + # mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=gaussian) + + elapsed = datetime.now() - prev + if PRINT_TIME: + print("Time computing degree mmd: ", elapsed) + return mmd_dist + + +############################################################################### + + +def clustering_worker(param): + G, bins = param + clustering_coeffs_list = list(nx.clustering(G).values()) + hist, _ = np.histogram( + clustering_coeffs_list, bins=bins, range=(0.0, 1.0), density=False + ) + return hist + + +def clustering_stats( + graph_ref_list, graph_pred_list, bins=100, is_parallel=True, compute_emd=False +): + sample_ref = [] + sample_pred = [] + graph_pred_list_remove_empty = [ + G for G in graph_pred_list if not G.number_of_nodes() == 0 + ] + + prev = datetime.now() + if is_parallel: + with concurrent.futures.ThreadPoolExecutor() as executor: + for clustering_hist in executor.map( + clustering_worker, [(G, bins) for G in graph_ref_list] + ): + sample_ref.append(clustering_hist) + with concurrent.futures.ThreadPoolExecutor() as executor: + for clustering_hist in executor.map( + clustering_worker, [(G, bins) for G in graph_pred_list_remove_empty] + ): + sample_pred.append(clustering_hist) + + # check non-zero elements in hist + # total = 0 + # for i in range(len(sample_pred)): + # nz = np.nonzero(sample_pred[i])[0].shape[0] + # total += nz + # print(total) + else: + for i in range(len(graph_ref_list)): + clustering_coeffs_list = list(nx.clustering(graph_ref_list[i]).values()) + hist, _ = np.histogram( + clustering_coeffs_list, bins=bins, range=(0.0, 1.0), density=False + ) + sample_ref.append(hist) + + for i in range(len(graph_pred_list_remove_empty)): + clustering_coeffs_list = list( + nx.clustering(graph_pred_list_remove_empty[i]).values() + ) + hist, _ = np.histogram( + clustering_coeffs_list, bins=bins, range=(0.0, 1.0), density=False + ) + sample_pred.append(hist) + + if compute_emd: + # EMD option uses the same computation as GraphRNN, the alternative is MMD as computed by GRAN + # mmd_dist = compute_mmd(sample_ref, sample_pred, kernel=emd, sigma=1.0 / 10) + mmd_dist = compute_mmd( + sample_ref, + sample_pred, + kernel=gaussian_emd, + sigma=1.0 / 10, + distance_scaling=bins, + ) + else: + mmd_dist = compute_mmd( + sample_ref, sample_pred, kernel=gaussian_tv, sigma=1.0 / 10 + ) + + elapsed = datetime.now() - prev + if PRINT_TIME: + print("Time computing clustering mmd: ", elapsed) + return mmd_dist + + +# maps motif/orbit name string to its corresponding list of indices from orca output +motif_to_indices = { + "3path": [1, 2], + "4cycle": [8], +} +COUNT_START_STR = "orbit counts:" + + +def edge_list_reindexed(G): + idx = 0 + id2idx = dict() + for u in G.nodes(): + id2idx[str(u)] = idx + idx += 1 + + edges = [] + for u, v in G.edges(): + edges.append((id2idx[str(u)], id2idx[str(v)])) + return edges + + +def orca(graph): + # tmp_fname = f'analysis/orca/tmp_{"".join(secrets.choice(ascii_uppercase + digits) for i in range(8))}.txt' + tmp_fname = f'orca/tmp_{"".join(secrets.choice(ascii_uppercase + digits) for i in range(8))}.txt' + tmp_fname = os.path.join(os.path.dirname(os.path.realpath(__file__)), tmp_fname) + # print(tmp_fname, flush=True) + f = open(tmp_fname, "w") + f.write(str(graph.number_of_nodes()) + " " + str(graph.number_of_edges()) + "\n") + for u, v in edge_list_reindexed(graph): + f.write(str(u) + " " + str(v) + "\n") + f.close() + output = sp.check_output( + [ + str(os.path.join(os.path.dirname(os.path.realpath(__file__)), "orca/orca")), + "node", + "4", + tmp_fname, + "std", + ] + ) + output = output.decode("utf8").strip() + idx = output.find(COUNT_START_STR) + len(COUNT_START_STR) + 2 + output = output[idx:] + node_orbit_counts = np.array( + [ + list(map(int, node_cnts.strip().split(" "))) + for node_cnts in output.strip("\n").split("\n") + ] + ) + + try: + os.remove(tmp_fname) + except OSError: + pass + + return node_orbit_counts + + +def motif_stats( + graph_ref_list, + graph_pred_list, + motif_type="4cycle", + ground_truth_match=None, + bins=100, + compute_emd=False, +): + # graph motif counts (int for each graph) + # normalized by graph size + total_counts_ref = [] + total_counts_pred = [] + + num_matches_ref = [] + num_matches_pred = [] + + graph_pred_list_remove_empty = [ + G for G in graph_pred_list if not G.number_of_nodes() == 0 + ] + indices = motif_to_indices[motif_type] + + for G in graph_ref_list: + orbit_counts = orca(G) + motif_counts = np.sum(orbit_counts[:, indices], axis=1) + + if ground_truth_match is not None: + match_cnt = 0 + for elem in motif_counts: + if elem == ground_truth_match: + match_cnt += 1 + num_matches_ref.append(match_cnt / G.number_of_nodes()) + + # hist, _ = np.histogram( + # motif_counts, bins=bins, density=False) + motif_temp = np.sum(motif_counts) / G.number_of_nodes() + total_counts_ref.append(motif_temp) + + for G in graph_pred_list_remove_empty: + orbit_counts = orca(G) + motif_counts = np.sum(orbit_counts[:, indices], axis=1) + + if ground_truth_match is not None: + match_cnt = 0 + for elem in motif_counts: + if elem == ground_truth_match: + match_cnt += 1 + num_matches_pred.append(match_cnt / G.number_of_nodes()) + + motif_temp = np.sum(motif_counts) / G.number_of_nodes() + total_counts_pred.append(motif_temp) + + total_counts_ref = np.array(total_counts_ref)[:, None] + total_counts_pred = np.array(total_counts_pred)[:, None] + + if compute_emd: + # EMD option uses the same computation as GraphRNN, the alternative is MMD as computed by GRAN + # mmd_dist = compute_mmd(total_counts_ref, total_counts_pred, kernel=emd, is_hist=False) + mmd_dist = compute_mmd( + total_counts_ref, total_counts_pred, kernel=gaussian, is_hist=False + ) + else: + mmd_dist = compute_mmd( + total_counts_ref, total_counts_pred, kernel=gaussian, is_hist=False + ) + return mmd_dist + + +def orbit_stats_all(graph_ref_list, graph_pred_list, compute_emd=False): + total_counts_ref = [] + total_counts_pred = [] + + graph_pred_list_remove_empty = [ + G for G in graph_pred_list if not G.number_of_nodes() == 0 + ] + + for G in graph_ref_list: + orbit_counts = orca(G) + orbit_counts_graph = np.sum(orbit_counts, axis=0) / G.number_of_nodes() + total_counts_ref.append(orbit_counts_graph) + + for G in graph_pred_list: + orbit_counts = orca(G) + orbit_counts_graph = np.sum(orbit_counts, axis=0) / G.number_of_nodes() + total_counts_pred.append(orbit_counts_graph) + + total_counts_ref = np.array(total_counts_ref) + total_counts_pred = np.array(total_counts_pred) + + # mmd_dist = compute_mmd( + # total_counts_ref, + # total_counts_pred, + # kernel=gaussian, + # is_hist=False, + # sigma=30.0) + + # mmd_dist = compute_mmd( + # total_counts_ref, + # total_counts_pred, + # kernel=gaussian_tv, + # is_hist=False, + # sigma=30.0) + + if compute_emd: + # mmd_dist = compute_mmd(total_counts_ref, total_counts_pred, kernel=emd, sigma=30.0) + # EMD option uses the same computation as GraphRNN, the alternative is MMD as computed by GRAN + mmd_dist = compute_mmd( + total_counts_ref, + total_counts_pred, + kernel=gaussian, + is_hist=False, + sigma=30.0, + ) + else: + mmd_dist = compute_mmd( + total_counts_ref, + total_counts_pred, + kernel=gaussian_tv, + is_hist=False, + sigma=30.0, + ) + return mmd_dist + + +def eval_acc_lobster_graph(G_list): + G_list = [copy.deepcopy(gg) for gg in G_list] + count = 0 + for gg in G_list: + if is_lobster_graph(gg): + count += 1 + return count / float(len(G_list)) + + +def eval_acc_tree_graph(G_list): + count = 0 + for gg in G_list: + if nx.is_tree(gg): + count += 1 + return count / float(len(G_list)) + + +def eval_acc_grid_graph(G_list, grid_start=10, grid_end=20): + count = 0 + for gg in G_list: + if is_grid_graph(gg): + count += 1 + return count / float(len(G_list)) + + +def eval_acc_sbm_graph( + G_list, + p_intra=0.3, + p_inter=0.005, + strict=True, + refinement_steps=100, + is_parallel=True, +): + count = 0.0 + if is_parallel: + with concurrent.futures.ThreadPoolExecutor() as executor: + for prob in executor.map( + is_sbm_graph, + [gg for gg in G_list], + [p_intra for i in range(len(G_list))], + [p_inter for i in range(len(G_list))], + [strict for i in range(len(G_list))], + [refinement_steps for i in range(len(G_list))], + ): + count += prob + else: + for gg in G_list: + count += is_sbm_graph( + gg, + p_intra=p_intra, + p_inter=p_inter, + strict=strict, + refinement_steps=refinement_steps, + ) + return count / float(len(G_list)) + + +def eval_acc_planar_graph(G_list): + count = 0 + for gg in G_list: + if is_planar_graph(gg): + count += 1 + return count / float(len(G_list)) + + +def is_planar_graph(G): + return nx.is_connected(G) and nx.check_planarity(G)[0] + + +def is_lobster_graph(G): + """ + Check a given graph is a lobster graph or not + + Removing leaf nodes twice: + + lobster -> caterpillar -> path + + """ + ### Check if G is a tree + if nx.is_tree(G): + G = G.copy() + ### Check if G is a path after removing leaves twice + leaves = [n for n, d in G.degree() if d == 1] + G.remove_nodes_from(leaves) + + leaves = [n for n, d in G.degree() if d == 1] + G.remove_nodes_from(leaves) + + num_nodes = len(G.nodes()) + num_degree_one = [d for n, d in G.degree() if d == 1] + num_degree_two = [d for n, d in G.degree() if d == 2] + + if sum(num_degree_one) == 2 and sum(num_degree_two) == 2 * (num_nodes - 2): + return True + elif sum(num_degree_one) == 0 and sum(num_degree_two) == 0: + return True + else: + return False + else: + return False + + +def is_grid_graph(G): + """ + Check if the graph is grid, by comparing with all the real grids with the same node count + """ + all_grid_file = f"data/all_grids.pt" + if os.path.isfile(all_grid_file): + all_grids = torch.load(all_grid_file) + else: + all_grids = {} + for i in range(2, 20): + for j in range(2, 20): + G_grid = nx.grid_2d_graph(i, j) + n_nodes = f"{len(G_grid.nodes())}" + all_grids[n_nodes] = all_grids.get(n_nodes, []) + [G_grid] + torch.save(all_grids, all_grid_file) + + n_nodes = f"{len(G.nodes())}" + if n_nodes in all_grids: + for G_grid in all_grids[n_nodes]: + if nx.faster_could_be_isomorphic(G, G_grid): + if nx.is_isomorphic(G, G_grid): + return True + return False + else: + return False + + +def is_sbm_graph(G, p_intra=0.3, p_inter=0.005, strict=True, refinement_steps=100): + """ + Check if how closely given graph matches a SBM with given probabilites by computing mean probability of Wald test statistic for each recovered parameter + """ + + adj = nx.adjacency_matrix(G).toarray() + idx = adj.nonzero() + g = gt.Graph() + g.add_edge_list(np.transpose(idx)) + try: + state = gt.minimize_blockmodel_dl(g) + except ValueError: + if strict: + return False + else: + return 0.0 + + # Refine using merge-split MCMC + for i in range(refinement_steps): + state.multiflip_mcmc_sweep(beta=np.inf, niter=10) + + b = state.get_blocks() + b = gt.contiguous_map(state.get_blocks()) + state = state.copy(b=b) + e = state.get_matrix() + n_blocks = state.get_nonempty_B() + node_counts = state.get_nr().get_array()[:n_blocks] + edge_counts = e.todense()[:n_blocks, :n_blocks] + if strict: + if ( + (node_counts > 40).sum() > 0 + or (node_counts < 20).sum() > 0 + or n_blocks > 5 + or n_blocks < 2 + ): + return False + + max_intra_edges = node_counts * (node_counts - 1) + est_p_intra = np.diagonal(edge_counts) / (max_intra_edges + 1e-6) + + max_inter_edges = node_counts.reshape((-1, 1)) @ node_counts.reshape((1, -1)) + np.fill_diagonal(edge_counts, 0) + est_p_inter = edge_counts / (max_inter_edges + 1e-6) + + W_p_intra = (est_p_intra - p_intra) ** 2 / (est_p_intra * (1 - est_p_intra) + 1e-6) + W_p_inter = (est_p_inter - p_inter) ** 2 / (est_p_inter * (1 - est_p_inter) + 1e-6) + + W = W_p_inter.copy() + np.fill_diagonal(W, W_p_intra) + p = 1 - chi2.cdf(abs(W), 1) + p = p.mean() + if strict: + return p > 0.9 # p value < 10 % + else: + return p + + +def eval_fraction_isomorphic(fake_graphs, train_graphs): + count = 0 + for fake_g in fake_graphs: + for train_g in train_graphs: + if nx.faster_could_be_isomorphic(fake_g, train_g): + if nx.is_isomorphic(fake_g, train_g): + count += 1 + break + return count / float(len(fake_graphs)) + + +def eval_fraction_unique(fake_graphs, precise=False): + count_non_unique = 0 + fake_evaluated = [] + for fake_g in fake_graphs: + unique = True + if not fake_g.number_of_nodes() == 0: + for fake_old in fake_evaluated: + if precise: + if nx.faster_could_be_isomorphic(fake_g, fake_old): + if nx.is_isomorphic(fake_g, fake_old): + count_non_unique += 1 + unique = False + break + else: + if nx.faster_could_be_isomorphic(fake_g, fake_old): + if nx.could_be_isomorphic(fake_g, fake_old): + count_non_unique += 1 + unique = False + break + if unique: + fake_evaluated.append(fake_g) + + frac_unique = (float(len(fake_graphs)) - count_non_unique) / float( + len(fake_graphs) + ) # Fraction of distinct isomorphism classes in the fake graphs + + return frac_unique + + +def eval_fraction_unique_non_isomorphic_valid( + fake_graphs, train_graphs, validity_func=(lambda x: True) +): + count_valid = 0 + count_isomorphic = 0 + count_non_unique = 0 + fake_evaluated = [] + for fake_g in fake_graphs: + unique = True + + for fake_old in fake_evaluated: + try: + # Set the alarm for 60 seconds + signal.alarm(60) + if nx.is_isomorphic(fake_g, fake_old): + count_non_unique += 1 + unique = False + break + except TimeoutError: + print("Timeout: Skipping this iteration") + continue + finally: + # Disable the alarm + signal.alarm(0) + if unique: + fake_evaluated.append(fake_g) + non_isomorphic = True + for train_g in train_graphs: + if nx.faster_could_be_isomorphic(fake_g, train_g): + if nx.is_isomorphic(fake_g, train_g): + count_isomorphic += 1 + non_isomorphic = False + break + if non_isomorphic: + if validity_func(fake_g): + count_valid += 1 + + frac_unique = (float(len(fake_graphs)) - count_non_unique) / float( + len(fake_graphs) + ) # Fraction of distinct isomorphism classes in the fake graphs + frac_unique_non_isomorphic = ( + float(len(fake_graphs)) - count_non_unique - count_isomorphic + ) / float( + len(fake_graphs) + ) # Fraction of distinct isomorphism classes in the fake graphs that are not in the training set + frac_unique_non_isomorphic_valid = count_valid / float( + len(fake_graphs) + ) # Fraction of distinct isomorphism classes in the fake graphs that are not in the training set and are valid + return frac_unique, frac_unique_non_isomorphic, frac_unique_non_isomorphic_valid + + +class SpectreSamplingMetrics(nn.Module): + def __init__(self, datamodule, compute_emd, metrics_list): + super().__init__() + + self.train_graphs = self.loader_to_nx(datamodule.train_dataloader()) + self.val_graphs = self.loader_to_nx(datamodule.val_dataloader()) + self.test_graphs = self.loader_to_nx(datamodule.test_dataloader()) + self.num_graphs_test = len(self.test_graphs) + self.num_graphs_val = len(self.val_graphs) + self.compute_emd = compute_emd + self.metrics_list = metrics_list + + # Store for wavelet computaiton + self.val_ref_eigvals, self.val_ref_eigvecs = compute_list_eigh(self.val_graphs) + self.test_ref_eigvals, self.test_ref_eigvecs = compute_list_eigh( + self.test_graphs + ) + + def loader_to_nx(self, loader): + networkx_graphs = [] + for i, batch in enumerate(loader): + data_list = batch.to_data_list() + for j, data in enumerate(data_list): + networkx_graphs.append( + to_networkx( + data, + node_attrs=None, + edge_attrs=None, + to_undirected=True, + remove_self_loops=True, + ) + ) + return networkx_graphs + + def forward( + self, + generated_graphs: list, + ref_metrics, + name, + current_epoch, + val_counter, + local_rank, + test=False, + labels=None, + ): + reference_graphs = self.test_graphs if test else self.val_graphs + if local_rank == 0: + print( + f"Computing sampling metrics between {len(generated_graphs)} generated graphs and {len(reference_graphs)}" + f" test graphs -- emd computation: {self.compute_emd}" + ) + networkx_graphs = [] + adjacency_matrices = [] + if local_rank == 0: + print("Building networkx graphs...") + for graph in generated_graphs: + node_types, edge_types = graph + A = edge_types.bool().cpu().numpy() + adjacency_matrices.append(A) + + nx_graph = nx.from_numpy_array(A) + networkx_graphs.append(nx_graph) + + to_log = {} + np.savez("generated_adjs.npz", *adjacency_matrices) + + if "degree" in self.metrics_list: + if local_rank == 0: + print("Computing degree stats..") + degree = degree_stats( + reference_graphs, + networkx_graphs, + is_parallel=True, + compute_emd=self.compute_emd, + ) + if wandb.run: + wandb.run.summary["degree"] = degree + to_log["degree"] = degree + + # val_eigvals = [graph["eigval"][1:self.k + 1].cpu().detach().numpy() for graph in self.val] + # train_eigvals = [graph["eigval"][1:self.k + 1].cpu().detach().numpy() for graph in self.train] + + # eigval_stats(eig_ref_list, eig_pred_list, max_eig=20, is_parallel=True, compute_emd=False) + # spectral_filter_stats(eigvec_ref_list, eigval_ref_list, eigvec_pred_list, eigval_pred_list, is_parallel=False, + # compute_emd=False) # This is the one called wavelet + + if "wavelet" in self.metrics_list: + if local_rank == 0: + print("Computing wavelet stats...") + + ref_eigvecs = self.test_ref_eigvecs if test else self.val_ref_eigvecs + ref_eigvals = self.test_ref_eigvals if test else self.val_ref_eigvals + + pred_graph_eigvals, pred_graph_eigvecs = compute_list_eigh(networkx_graphs) + wavelet = spectral_filter_stats( + eigvec_ref_list=ref_eigvecs, + eigval_ref_list=ref_eigvals, + eigvec_pred_list=pred_graph_eigvecs, + eigval_pred_list=pred_graph_eigvals, + is_parallel=False, + compute_emd=self.compute_emd, + ) + to_log["wavelet"] = wavelet + if wandb.run: + wandb.run.summary["wavelet"] = wavelet + + if "spectre" in self.metrics_list: + if local_rank == 0: + print("Computing spectre stats...") + spectre = spectral_stats( + reference_graphs, + networkx_graphs, + is_parallel=True, + n_eigvals=-1, + compute_emd=self.compute_emd, + ) + + to_log["spectre"] = spectre + if wandb.run: + wandb.run.summary["spectre"] = spectre + + if "clustering" in self.metrics_list: + if local_rank == 0: + print("Computing clustering stats...") + clustering = clustering_stats( + reference_graphs, + networkx_graphs, + bins=100, + is_parallel=True, + compute_emd=self.compute_emd, + ) + to_log["clustering"] = clustering + if wandb.run: + wandb.run.summary["clustering"] = clustering + + if "motif" in self.metrics_list: + if local_rank == 0: + print("Computing motif stats") + motif = motif_stats( + reference_graphs, + networkx_graphs, + motif_type="4cycle", + ground_truth_match=None, + bins=100, + compute_emd=self.compute_emd, + ) + to_log["motif"] = motif + if wandb.run: + wandb.run.summary["motif"] = motif + + if "orbit" in self.metrics_list: + if local_rank == 0: + print("Computing orbit stats...") + orbit = orbit_stats_all( + reference_graphs, networkx_graphs, compute_emd=self.compute_emd + ) + to_log["orbit"] = orbit + if wandb.run: + wandb.run.summary["orbit"] = orbit + + if "sbm" in self.metrics_list: + if local_rank == 0: + print("Computing accuracy...") + sbm_acc = eval_acc_sbm_graph( + networkx_graphs, refinement_steps=100, strict=True + ) + to_log["sbm_acc"] = sbm_acc + if wandb.run: + wandb.run.summary["sbm_acc"] = sbm_acc + + if "planar" in self.metrics_list: + if local_rank == 0: + print("Computing planar accuracy...") + planar_acc = eval_acc_planar_graph(networkx_graphs) + to_log["planar_acc"] = planar_acc + if wandb.run: + wandb.run.summary["planar_acc"] = planar_acc + + if "tree" in self.metrics_list: + if local_rank == 0: + print("Computing tree accuracy...") + tree_acc = eval_acc_tree_graph(networkx_graphs) + to_log["tree_acc"] = tree_acc + if wandb.run: + wandb.run.summary["tree_acc"] = tree_acc + + if ( + "sbm" in self.metrics_list + or "planar" in self.metrics_list + or "tree" in self.metrics_list + ): + if local_rank == 0: + print("Computing all fractions...") + if "sbm" in self.metrics_list: + validity_func = is_sbm_graph + elif "planar" in self.metrics_list: + validity_func = is_planar_graph + elif "tree" in self.metrics_list: + validity_func = nx.is_tree + else: + validity_func = None + ( + frac_unique, + frac_unique_non_isomorphic, + fraction_unique_non_isomorphic_valid, + ) = eval_fraction_unique_non_isomorphic_valid( + networkx_graphs, + self.train_graphs, + validity_func, + ) + frac_non_isomorphic = 1.0 - eval_fraction_isomorphic( + networkx_graphs, self.train_graphs + ) + to_log.update( + { + "sampling/frac_unique": frac_unique, + "sampling/frac_unique_non_iso": frac_unique_non_isomorphic, + "sampling/frac_unic_non_iso_valid": fraction_unique_non_isomorphic_valid, + "sampling/frac_non_iso": frac_non_isomorphic, + } + ) + + ratios = compute_ratios( + gen_metrics=to_log, + ref_metrics=ref_metrics["test"] if test else ref_metrics["val"], + metrics_keys=["degree", "clustering", "orbit", "spectre", "wavelet"], + ) + to_log.update(ratios) + + if local_rank == 0: + print("Sampling statistics", to_log) + if wandb.run: + wandb.log(to_log, commit=False) + + return to_log + + def reset(self): + pass + + +class Comm20SamplingMetrics(SpectreSamplingMetrics): + + def __init__(self, datamodule): + super().__init__( + datamodule=datamodule, + compute_emd=True, + metrics_list=["degree", "clustering", "orbit", "spectre", "wavelet"], + ) + + +class PlanarSamplingMetrics(SpectreSamplingMetrics): + def __init__(self, datamodule): + super().__init__( + datamodule=datamodule, + compute_emd=False, + metrics_list=[ + "degree", + "clustering", + "orbit", + "spectre", + "wavelet", + "planar", + ], + ) + + +class SBMSamplingMetrics(SpectreSamplingMetrics): + def __init__(self, datamodule): + super().__init__( + datamodule=datamodule, + compute_emd=False, + metrics_list=["degree", "clustering", "orbit", "spectre", "wavelet", "sbm"], + ) + + +class TreeSamplingMetrics(SpectreSamplingMetrics): + def __init__(self, datamodule): + super().__init__( + datamodule=datamodule, + compute_emd=False, + metrics_list=[ + "degree", + "clustering", + "orbit", + "spectre", + "wavelet", + "tree", + ], + ) + + +class EgoSamplingMetrics(SpectreSamplingMetrics): + def __init__(self, datamodule): + super().__init__( + datamodule=datamodule, + compute_emd=False, + metrics_list=["degree", "clustering", "orbit", "spectre", "wavelet"], + ) + + +class ProteinSamplingMetrics(SpectreSamplingMetrics): + def __init__(self, datamodule): + super().__init__( + datamodule=datamodule, + compute_emd=False, + metrics_list=["degree", "clustering", "orbit", "spectre", "wavelet"], + ) + + +class IMDBSamplingMetrics(SpectreSamplingMetrics): + def __init__(self, datamodule): + super().__init__( + datamodule=datamodule, + compute_emd=False, + metrics_list=["degree", "clustering", "orbit", "spectre", "wavelet"], + ) diff --git a/CupOFMoCA-PROTAC/src/defog/src/analysis/visualization.py b/CupOFMoCA-PROTAC/src/defog/src/analysis/visualization.py new file mode 100644 index 0000000000000000000000000000000000000000..475b62087bad9bf9392b9f33190a82054689cbd3 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/analysis/visualization.py @@ -0,0 +1,306 @@ +import os + +from rdkit import Chem +from rdkit.Chem import Draw, AllChem +from rdkit.Geometry import Point3D +from rdkit import RDLogger +import imageio +import networkx as nx +import numpy as np +import rdkit.Chem +import wandb +import matplotlib.pyplot as plt + + +from datasets.tls_dataset import CellGraph + + +class MolecularVisualization: + def __init__(self, remove_h, dataset_infos): + self.remove_h = remove_h + self.dataset_infos = dataset_infos + + def mol_from_graphs(self, node_list, adjacency_matrix): + """ + Convert graphs to rdkit molecules + node_list: the nodes of a batch of nodes (bs x n) + adjacency_matrix: the adjacency_matrix of the molecule (bs x n x n) + """ + # dictionary to map integer value to the char of atom + atom_decoder = self.dataset_infos.atom_decoder + + # create empty editable mol object + mol = Chem.RWMol() + + # add atoms to mol and keep track of index + node_to_idx = {} + for i in range(len(node_list)): + if node_list[i] == -1: + continue + a = Chem.Atom(atom_decoder[int(node_list[i])]) + molIdx = mol.AddAtom(a) + node_to_idx[i] = molIdx + + for ix, row in enumerate(adjacency_matrix): + for iy, bond in enumerate(row): + # only traverse half the symmetric matrix + if iy <= ix: + continue + if bond == 1: + bond_type = Chem.rdchem.BondType.SINGLE + elif bond == 2: + bond_type = Chem.rdchem.BondType.DOUBLE + elif bond == 3: + bond_type = Chem.rdchem.BondType.TRIPLE + elif bond == 4: + bond_type = Chem.rdchem.BondType.AROMATIC + else: + continue + mol.AddBond(node_to_idx[ix], node_to_idx[iy], bond_type) + + try: + mol = mol.GetMol() + except rdkit.Chem.KekulizeException: + print("Can't kekulize molecule") + mol = None + return mol + + def visualize( + self, path: str, molecules: list, num_molecules_to_visualize: int, log="graph" + ): + # define path to save figures + if not os.path.exists(path): + os.makedirs(path) + + # visualize the final molecules + print(f"Visualizing {num_molecules_to_visualize} of {len(molecules)}") + if num_molecules_to_visualize > len(molecules): + print(f"Shortening to {len(molecules)}") + num_molecules_to_visualize = len(molecules) + + for i in range(num_molecules_to_visualize): + file_path = os.path.join(path, "molecule_{}.png".format(i)) + mol = self.mol_from_graphs(molecules[i][0].numpy(), molecules[i][1].numpy()) + try: + Draw.MolToFile(mol, file_path) + if wandb.run and log is not None: + print(f"Saving {file_path} to wandb") + wandb.log({log: wandb.Image(file_path)}, commit=True) + except rdkit.Chem.KekulizeException: + print("Can't kekulize molecule") + + def visualize_chain(self, path, nodes_list, adjacency_matrix, times, trainer=None): + RDLogger.DisableLog("rdApp.*") + # convert graphs to the rdkit molecules + mols = [ + self.mol_from_graphs(nodes_list[i], adjacency_matrix[i]) + for i in range(nodes_list.shape[0]) + ] + + # find the coordinates of atoms in the final molecule + final_molecule = mols[-1] + AllChem.Compute2DCoords(final_molecule) + + coords = [] + for i, atom in enumerate(final_molecule.GetAtoms()): + positions = final_molecule.GetConformer().GetAtomPosition(i) + coords.append((positions.x, positions.y, positions.z)) + + # align all the molecules + for i, mol in enumerate(mols): + AllChem.Compute2DCoords(mol) + conf = mol.GetConformer() + for j, atom in enumerate(mol.GetAtoms()): + x, y, z = coords[j] + conf.SetAtomPosition(j, Point3D(x, y, z)) + + # draw gif + save_paths = [] + num_frams = nodes_list.shape[0] + + for frame in range(num_frams): + file_name = os.path.join(path, "fram_{}.png".format(frame)) + Draw.MolToFile( + mols[frame], + file_name, + size=(300, 300), + legend=f"t = {times[frame]:.2f}", + ) + save_paths.append(file_name) + + imgs = [imageio.imread(fn) for fn in save_paths] + gif_path = os.path.join( + os.path.dirname(path), "{}.gif".format(path.split("/")[-1]) + ) + imgs.extend([imgs[-1]] * 10) + imageio.mimsave(gif_path, imgs, subrectangles=True, duration=200) + + if wandb.run: + print(f"Saving {gif_path} to wandb") + wandb.log( + {"chain": wandb.Video(gif_path, fps=5, format="gif")}, commit=True + ) + + # draw grid image + try: + img = Draw.MolsToGridImage(mols, molsPerRow=10, subImgSize=(200, 200)) + img.save( + os.path.join(path, "{}_grid_image.png".format(path.split("/")[-1])) + ) + except Chem.rdchem.KekulizeException: + print("Can't kekulize molecule") + return mols + + +class NonMolecularVisualization: + + def __init__(self, dataset_name): + self.is_tls = "tls" in dataset_name + + def to_networkx(self, node_list, adjacency_matrix): + """ + Convert graphs to networkx graphs + node_list: the nodes of a batch of nodes (bs x n) + adjacency_matrix: the adjacency_matrix of the molecule (bs x n x n) + """ + graph = nx.Graph() + + for i in range(len(node_list)): + if node_list[i] == -1: + continue + graph.add_node(i, number=i, symbol=node_list[i], color_val=node_list[i]) + + rows, cols = np.where(adjacency_matrix >= 1) + edges = zip(rows.tolist(), cols.tolist()) + for edge in edges: + edge_type = adjacency_matrix[edge[0]][edge[1]] + graph.add_edge( + edge[0], edge[1], color=float(edge_type), weight=3 * edge_type + ) + + return graph + + def visualize_non_molecule( + self, + graph, + pos, + path, + iterations=100, + node_size=100, + largest_component=False, + time=None, + ): + if largest_component: + CGs = [graph.subgraph(c) for c in nx.connected_components(graph)] + CGs = sorted(CGs, key=lambda x: x.number_of_nodes(), reverse=True) + graph = CGs[0] + + # Plot the graph structure with colors + if pos is None: + pos = nx.spring_layout(graph, iterations=iterations) + + # Set node colors based on the eigenvectors + w, U = np.linalg.eigh(nx.normalized_laplacian_matrix(graph).toarray()) + vmin, vmax = np.min(U[:, 1]), np.max(U[:, 1]) + m = max(np.abs(vmin), vmax) + vmin, vmax = -m, m + + plt.figure() + nx.draw( + graph, + pos, + font_size=5, + node_size=node_size, + with_labels=False, + node_color=U[:, 1], + cmap=plt.cm.coolwarm, + vmin=vmin, + vmax=vmax, + edge_color="grey", + ) + if time is not None: + plt.text( + 0.5, + 0.05, # place below the graph + f"t = {time:.2f}", + ha="center", + va="center", + transform=plt.gcf().transFigure, + fontsize=16, + ) + + plt.tight_layout() + plt.savefig(path) + plt.close("all") + + def visualize( + self, path: str, graphs: list, num_graphs_to_visualize: int, log="graph" + ): + # define path to save figures + if not os.path.exists(path): + os.makedirs(path) + + # visualize the final molecules + for i in range(num_graphs_to_visualize): + file_path = os.path.join(path, "graph_{}.png".format(i)) + + if self.is_tls: + cg = CellGraph.from_dense_graph(graphs[i]) + cg.plot_graph(save_path=file_path, has_legend=True) + else: + graph = self.to_networkx(graphs[i][0].numpy(), graphs[i][1].numpy()) + self.visualize_non_molecule(graph=graph, pos=None, path=file_path) + + im = plt.imread(file_path) + if wandb.run and log is not None: + wandb.log({log: [wandb.Image(im, caption=file_path)]}) + + def visualize_chain(self, path, nodes_list, adjacency_matrix, times): + + graphs = [] + for i in range(nodes_list.shape[0]): + if self.is_tls: + graphs.append( + CellGraph.from_dense_graph((nodes_list[i], adjacency_matrix[i])) + ) + else: + graphs.append(self.to_networkx(nodes_list[i], adjacency_matrix[i])) + + # find the coordinates of atoms in the final molecule + final_graph = graphs[-1] + final_pos = nx.spring_layout(final_graph, seed=0) + + # draw gif + save_paths = [] + num_frams = nodes_list.shape[0] + + for frame in range(num_frams): + file_name = os.path.join(path, "fram_{}.png".format(frame)) + if self.is_tls: + if not graphs[frame].get_pos(): # The last one already has a pos + graphs[frame].set_pos(pos=final_pos) + graphs[frame].plot_graph( + save_path=file_name, + has_legend=False, + verbose=False, + time=times[frame], + ) + else: + self.visualize_non_molecule( + graph=graphs[frame], + pos=final_pos, + path=file_name, + time=times[frame], + ) + save_paths.append(file_name) + + imgs = [imageio.imread(fn) for fn in save_paths] + gif_path = os.path.join( + os.path.dirname(path), "{}.gif".format(path.split("/")[-1]) + ) + imgs.extend([imgs[-1]] * 10) + imageio.mimsave(gif_path, imgs, subrectangles=True, duration=200) + if wandb.run: + wandb.log( + {"chain": [wandb.Video(gif_path, caption=gif_path, format="gif")]} + ) diff --git a/CupOFMoCA-PROTAC/src/defog/src/datasets/__init__.py b/CupOFMoCA-PROTAC/src/defog/src/datasets/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/CupOFMoCA-PROTAC/src/defog/src/datasets/abstract_dataset.py b/CupOFMoCA-PROTAC/src/defog/src/datasets/abstract_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..f07215cb924c204965931d2494001855e2ea23b2 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/datasets/abstract_dataset.py @@ -0,0 +1,225 @@ +import copy +import os + +import torch +import wandb +import pytorch_lightning as pl +from torch_geometric.loader import DataLoader +from torch_geometric.data.lightning import LightningDataset +from tqdm import tqdm + +import utils as utils +from datasets.dataset_utils import DistributionNodes, load_pickle, save_pickle + + +class AbstractDataModule(LightningDataset): + def __init__(self, cfg, datasets): + super().__init__( + train_dataset=datasets["train"], + val_dataset=datasets["val"], + test_dataset=datasets["test"], + batch_size=cfg.train.batch_size if "debug" not in cfg.general.name else 2, + num_workers=cfg.train.num_workers, + pin_memory=getattr(cfg.dataset, "pin_memory", False), + ) + self.cfg = cfg + self.input_dims = None + self.output_dims = None + print( + f'This dataset contains {len(datasets["train"])} training graphs, {len(datasets["val"])} validation graphs, {len(datasets["test"])} test graphs.' + ) + + def __getitem__(self, idx): + return self.train_dataset[idx] + + def node_counts(self, max_nodes_possible=1000): + all_counts = torch.zeros(max_nodes_possible) + for loader in [self.train_dataloader(), self.val_dataloader()]: + for data in loader: + unique, counts = torch.unique(data.batch, return_counts=True) + for count in counts: + all_counts[count] += 1 + max_index = max(all_counts.nonzero()) + all_counts = all_counts[: max_index + 1] + all_counts = all_counts / all_counts.sum() + return all_counts + + def node_types(self): + num_classes = None + + for data in self.train_dataloader(): + num_classes = data.x.shape[1] + break + + counts = torch.zeros(num_classes) + + for i, data in enumerate(self.train_dataloader()): + counts += data.x.sum(dim=0) + + counts = counts / counts.sum() + return counts + + def edge_counts(self): + num_classes = None + for data in self.train_dataloader(): + num_classes = data.edge_attr.shape[1] + break + + d = torch.zeros(num_classes, dtype=torch.float) + + for i, data in enumerate(self.train_dataloader()): + unique, counts = torch.unique(data.batch, return_counts=True) + + all_pairs = 0 + for count in counts: + all_pairs += count * (count - 1) + + num_edges = data.edge_index.shape[1] + num_non_edges = all_pairs - num_edges + + edge_types = data.edge_attr.sum(dim=0) + assert num_non_edges >= 0 + d[0] += num_non_edges + d[1:] += edge_types[1:] + + d = d / d.sum() + return d + + +class MolecularDataModule(AbstractDataModule): + def valency_count(self, max_n_nodes, zinc=False): + valencies = torch.zeros( + 3 * max_n_nodes - 2 + ) # Max valency possible if everything is connected + + # No bond, single bond, double bond, triple bond, aromatic bond + multiplier = torch.tensor([0, 1, 2, 3, 1.5]) + if zinc: + multiplier = torch.tensor([0, 1, 2, 3]) # zinc250 + + for data in self.train_dataloader(): + n = data.x.shape[0] + + for atom in range(n): + edges = data.edge_attr[data.edge_index[0] == atom] + edges_total = edges.sum(dim=0) + valency = (edges_total * multiplier).sum() + valencies[valency.long().item()] += 1 + valencies = valencies / valencies.sum() + return valencies + + +class AbstractDatasetInfos: + def complete_infos(self, n_nodes, node_types): + self.input_dims = None + self.output_dims = None + self.num_classes = len(node_types) + self.max_n_nodes = len(n_nodes) - 1 + self.nodes_dist = DistributionNodes(n_nodes) + + def compute_input_output_dims(self, datamodule, extra_features, domain_features): + example_batch = next(iter(datamodule.train_dataloader())) + ex_dense, node_mask = utils.to_dense( + example_batch.x, + example_batch.edge_index, + example_batch.edge_attr, + example_batch.batch, + ) + + # ex_dense.E = ex_dense.E[..., :-1] # debug + + example_data = { + "X_t": ex_dense.X, + "E_t": ex_dense.E, + "y_t": example_batch["y"], + "node_mask": node_mask, + } + self.input_dims = { + "X": example_batch["x"].size(1), + "E": example_batch["edge_attr"].size(1), + "y": example_batch["y"].size(1) + + 1, # this part take into account the conditioning + } # + 1 due to time conditioning + ex_extra_feat = extra_features(example_data) + self.input_dims["X"] += ex_extra_feat.X.size(-1) + self.input_dims["E"] += ex_extra_feat.E.size(-1) + self.input_dims["y"] += ex_extra_feat.y.size(-1) + + ex_extra_molecular_feat = domain_features(example_data) + self.input_dims["X"] += ex_extra_molecular_feat.X.size(-1) + self.input_dims["E"] += ex_extra_molecular_feat.E.size(-1) + self.input_dims["y"] += ex_extra_molecular_feat.y.size(-1) + + self.output_dims = { + "X": example_batch["x"].size(1), + "E": example_batch["edge_attr"].size(1), + "y": 0, + } + + def compute_reference_metrics(self, datamodule, sampling_metrics): + + ref_metrics_path = os.path.join( + datamodule.train_dataloader().dataset.root, f"ref_metrics.pkl" + ) + if hasattr(datamodule, "remove_h"): + if datamodule.remove_h: + ref_metrics_path = ref_metrics_path.replace(".pkl", "_no_h.pkl") + else: + ref_metrics_path = ref_metrics_path.replace(".pkl", "_h.pkl") + + # Only compute the reference metrics if they haven't been computed already + if not os.path.exists(ref_metrics_path): + + print("Reference metrics not found. Computing them now.") + # Transform the training dataset into a list of graphs in the appropriate format + training_graphs = [] + print("Converting training dataset to format required by sampling metrics.") + for data_batch in tqdm(datamodule.train_dataloader()): + dense_data, node_mask = utils.to_dense( + data_batch.x, + data_batch.edge_index, + data_batch.edge_attr, + data_batch.batch, + ) + dense_data = dense_data.mask(node_mask, collapse=True).split(node_mask) + for graph in dense_data: + training_graphs.append([graph.X, graph.E]) + + # defining dummy arguments + dummy_kwargs = { + "name": "ref_metrics", + "current_epoch": 0, + "val_counter": 0, + "local_rank": 0, + "ref_metrics": {"val": None, "test": None}, + } + + print("Computing validation reference metrics.") + # do not have to worry about wandb because it was not init yet + val_sampling_metrics = copy.deepcopy(sampling_metrics) + + val_ref_metrics = val_sampling_metrics.forward( + training_graphs, + test=False, + **dummy_kwargs, + ) + + print("Computing test reference metrics.") + test_sampling_metrics = copy.deepcopy(sampling_metrics) + test_ref_metrics = test_sampling_metrics.forward( + training_graphs, + test=True, + **dummy_kwargs, + ) + + print("Saving reference metrics.") + # print(f"deg: {test_reference_metrics['degree']} | clus: {test_reference_metrics['clustering']} | orbit: {test_reference_metrics['orbit']}") + # breakpoint() + save_pickle( + {"val": val_ref_metrics, "test": test_ref_metrics}, ref_metrics_path + ) + + print("Loading reference metrics.") + self.ref_metrics = load_pickle(ref_metrics_path) + print("Validation reference metrics:", self.ref_metrics["val"]) + print("Test reference metrics:", self.ref_metrics["test"]) diff --git a/CupOFMoCA-PROTAC/src/defog/src/datasets/dataset_utils.py b/CupOFMoCA-PROTAC/src/defog/src/datasets/dataset_utils.py new file mode 100644 index 0000000000000000000000000000000000000000..31b964653d7ab92f65832395cfe1390093f7cc5e --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/datasets/dataset_utils.py @@ -0,0 +1,119 @@ +import os.path as osp +import pickle +from typing import Any, Sequence + +from rdkit import Chem +import torch +from torch_geometric.data import Data +from torch_geometric.utils import subgraph + + +def mol_to_torch_geometric(mol, atom_encoder, smiles): + adj = torch.from_numpy(Chem.rdmolops.GetAdjacencyMatrix(mol, useBO=True)) + edge_index = adj.nonzero().contiguous().T + bond_types = adj[edge_index[0], edge_index[1]] + bond_types[bond_types == 1.5] = 4 + edge_attr = bond_types.long() + + node_types = [] + all_charge = [] + for atom in mol.GetAtoms(): + node_types.append(atom_encoder[atom.GetSymbol()]) + all_charge.append(atom.GetFormalCharge()) + + node_types = torch.Tensor(node_types).long() + all_charge = torch.Tensor(all_charge).long() + + data = Data( + x=node_types, + edge_index=edge_index, + edge_attr=edge_attr, + charge=all_charge, + smiles=smiles, + ) + return data + + +def remove_hydrogens(data: Data): + to_keep = data.x > 0 + new_edge_index, new_edge_attr = subgraph( + to_keep, + data.edge_index, + data.edge_attr, + relabel_nodes=True, + num_nodes=len(to_keep), + ) + return Data( + x=data.x[to_keep] - 1, # Shift onehot encoding to match atom decoder + charge=data.charge[to_keep], + edge_index=new_edge_index, + edge_attr=new_edge_attr, + ) + + +def save_pickle(array, path): + with open(path, "wb") as f: + pickle.dump(array, f) + + +def load_pickle(path): + with open(path, "rb") as f: + return pickle.load(f) + + +def files_exist(files) -> bool: + return len(files) != 0 and all([osp.exists(f) for f in files]) + + +def to_list(value: Any) -> Sequence: + if isinstance(value, Sequence) and not isinstance(value, str): + return value + else: + return [value] + + +class Statistics: + def __init__( + self, num_nodes, node_types, bond_types, charge_types=None, valencies=None + ): + self.num_nodes = num_nodes + self.node_types = node_types + self.bond_types = bond_types + self.charge_types = charge_types + self.valencies = valencies + + +class RemoveYTransform: + def __call__(self, data): + data.y = torch.zeros((1, 0), dtype=torch.float) + return data + + +class DistributionNodes: + def __init__(self, histogram): + """Compute the distribution of the number of nodes in the dataset, and sample from this distribution. + historgram: dict. The keys are num_nodes, the values are counts + """ + + if type(histogram) == dict: + max_n_nodes = max(histogram.keys()) + prob = torch.zeros(max_n_nodes + 1) + for num_nodes, count in histogram.items(): + prob[num_nodes] = count + else: + prob = histogram + + self.prob = prob / prob.sum() + self.m = torch.distributions.Categorical(prob) + + def sample_n(self, n_samples, device): + idx = self.m.sample((n_samples,)) + return idx.to(device) + + def log_prob(self, batch_n_nodes): + assert len(batch_n_nodes.size()) == 1 + p = self.prob.to(batch_n_nodes.device) + + probas = p[batch_n_nodes] + log_p = torch.log(probas + 1e-30) + return log_p diff --git a/CupOFMoCA-PROTAC/src/defog/src/datasets/guacamol_dataset.py b/CupOFMoCA-PROTAC/src/defog/src/datasets/guacamol_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..05b5533b4ff220586b720528614e66551bff0c91 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/datasets/guacamol_dataset.py @@ -0,0 +1,491 @@ +from rdkit import Chem, RDLogger +from rdkit.Chem.rdchem import BondType as BT + +import os +import os.path as osp +import pathlib +import hashlib +from typing import Any, Sequence + +import torch +import torch.nn.functional as F +from tqdm import tqdm +import numpy as np +from torch_geometric.data import Data, InMemoryDataset, download_url + +from src import utils +from analysis.rdkit_functions import ( + mol2smiles, + build_molecule_with_partial_charges, + compute_molecular_metrics, +) +from datasets.abstract_dataset import AbstractDatasetInfos, MolecularDataModule + + +TRAIN_HASH = "05ad85d871958a05c02ab51a4fde8530" +VALID_HASH = "e53db4bff7dc4784123ae6df72e3b1f0" +TEST_HASH = "677b757ccec4809febd83850b43e1616" + + +def files_exist(files) -> bool: + # NOTE: We return `False` in case `files` is empty, leading to a + # re-processing of files on every instantiation. + return len(files) != 0 and all([osp.exists(f) for f in files]) + + +def to_list(value: Any) -> Sequence: + if isinstance(value, Sequence) and not isinstance(value, str): + return value + else: + return [value] + + +def compare_hash(output_file: str, correct_hash: str) -> bool: + """ + Computes the md5 hash of a SMILES file and check it against a given one + Returns false if hashes are different + """ + output_hash = hashlib.md5(open(output_file, "rb").read()).hexdigest() + if output_hash != correct_hash: + print( + f"{output_file} file has different hash, {output_hash}, than expected, {correct_hash}!" + ) + return False + + return True + + +class GuacamolDataset(InMemoryDataset): + train_url = "https://figshare.com/ndownloader/files/13612760" + test_url = "https://figshare.com/ndownloader/files/13612757" + valid_url = "https://figshare.com/ndownloader/files/13612766" + all_url = "https://figshare.com/ndownloader/files/13612745" + + def __init__( + self, + stage, + root, + filter_dataset: bool, + transform=None, + pre_transform=None, + pre_filter=None, + ): + self.stage = stage + self.filter_dataset = filter_dataset + if self.stage == "train": + self.file_idx = 0 + elif self.stage == "val": + self.file_idx = 1 + else: + self.file_idx = 2 + super().__init__(root, transform, pre_transform, pre_filter) + self.data, self.slices = torch.load(self.processed_paths[self.file_idx]) + + @property + def raw_file_names(self): + return [ + "guacamol_v1_train.smiles", + "guacamol_v1_valid.smiles", + "guacamol_v1_test.smiles", + ] + + @property + def split_file_name(self): + return [ + "guacamol_v1_train.smiles", + "guacamol_v1_valid.smiles", + "guacamol_v1_test.smiles", + ] + + @property + def split_paths(self): + r"""The absolute filepaths that must be present in order to skip + splitting.""" + files = to_list(self.split_file_name) + return [osp.join(self.raw_dir, f) for f in files] + + @property + def processed_file_names(self): + if self.filter_dataset: + return ["new_proc_tr.pt", "new_proc_val.pt", "new_proc_test.pt"] + else: + return ["old_proc_tr.pt", "old_proc_val.pt", "old_proc_test.pt"] + + def download(self): + import rdkit # noqa + + train_path = download_url(self.train_url, self.raw_dir) + os.rename(train_path, osp.join(self.raw_dir, "guacamol_v1_train.smiles")) + train_path = osp.join(self.raw_dir, "guacamol_v1_train.smiles") + + test_path = download_url(self.test_url, self.raw_dir) + os.rename(test_path, osp.join(self.raw_dir, "guacamol_v1_test.smiles")) + test_path = osp.join(self.raw_dir, "guacamol_v1_test.smiles") + + valid_path = download_url(self.valid_url, self.raw_dir) + os.rename(valid_path, osp.join(self.raw_dir, "guacamol_v1_valid.smiles")) + valid_path = osp.join(self.raw_dir, "guacamol_v1_valid.smiles") + + # check the hashes + # Check whether the md5-hashes of the generated smiles files match + # the precomputed hashes, this ensures everyone works with the same splits. + valid_hashes = [ + compare_hash(train_path, TRAIN_HASH), + compare_hash(valid_path, VALID_HASH), + compare_hash(test_path, TEST_HASH), + ] + + if not all(valid_hashes): + raise SystemExit("Invalid hashes for the dataset files") + + print("Dataset download successful. Hashes are correct.") + + if files_exist(self.split_paths): + return + + def process(self): + RDLogger.DisableLog("rdApp.*") + types = { + "C": 0, + "N": 1, + "O": 2, + "F": 3, + "B": 4, + "Br": 5, + "Cl": 6, + "I": 7, + "P": 8, + "S": 9, + "Se": 10, + "Si": 11, + } + bonds = {BT.SINGLE: 0, BT.DOUBLE: 1, BT.TRIPLE: 2, BT.AROMATIC: 3} + + smile_list = open(self.split_paths[self.file_idx]).readlines() + + data_list = [] + smiles_kept = [] + for i, smile in enumerate(tqdm(smile_list)): + mol = Chem.MolFromSmiles(smile) + N = mol.GetNumAtoms() + + type_idx = [] + for atom in mol.GetAtoms(): + type_idx.append(types[atom.GetSymbol()]) + + row, col, edge_type = [], [], [] + for bond in mol.GetBonds(): + start, end = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() + row += [start, end] + col += [end, start] + edge_type += 2 * [bonds[bond.GetBondType()] + 1] + + if len(row) == 0: + continue + + edge_index = torch.tensor([row, col], dtype=torch.long) + edge_type = torch.tensor(edge_type, dtype=torch.long) + edge_attr = F.one_hot(edge_type, num_classes=len(bonds) + 1).to(torch.float) + + perm = (edge_index[0] * N + edge_index[1]).argsort() + edge_index = edge_index[:, perm] + edge_attr = edge_attr[perm] + + x = F.one_hot(torch.tensor(type_idx), num_classes=len(types)).float() + y = torch.zeros(size=(1, 0), dtype=torch.float) + + data = Data(x=x, edge_index=edge_index, edge_attr=edge_attr, y=y, idx=i) + + if self.filter_dataset: + # Try to build the molecule again from the graph. If it fails, do not add it to the training set + dense_data, node_mask = utils.to_dense( + data.x, data.edge_index, data.edge_attr, data.batch + ) + dense_data = dense_data.mask(node_mask, collapse=True) + X, E = dense_data.X, dense_data.E + + assert X.size(0) == 1 + atom_types = X[0] + edge_types = E[0] + atom_decoder = [ + "C", + "N", + "O", + "F", + "B", + "Br", + "Cl", + "I", + "P", + "S", + "Se", + "Si", + ] + mol = build_molecule_with_partial_charges( + atom_types, edge_types, atom_decoder + ) + smiles = mol2smiles(mol) + if smiles is not None: + try: + mol_frags = Chem.rdmolops.GetMolFrags( + mol, asMols=True, sanitizeFrags=True + ) + if len(mol_frags) == 1: + data_list.append(data) + smiles_kept.append(smiles) + + except Chem.rdchem.AtomValenceException: + print("Valence error in GetmolFrags") + except Chem.rdchem.KekulizeException: + print("Can't kekulize molecule") + else: + if self.pre_filter is not None and not self.pre_filter(data): + continue + if self.pre_transform is not None: + data = self.pre_transform(data) + data_list.append(data) + + torch.save(self.collate(data_list), self.processed_paths[self.file_idx]) + if self.filter_dataset: + smiles_save_path = osp.join( + pathlib.Path(self.raw_paths[0]).parent, f"new_{self.stage}.smiles" + ) + print(smiles_save_path) + with open(smiles_save_path, "w") as f: + f.writelines("%s\n" % s for s in smiles_kept) + print(f"Number of molecules kept: {len(smiles_kept)} / {len(smile_list)}") + + +class GuacamolDataModule(MolecularDataModule): + def __init__(self, cfg): + + self.remove_h = True + self.datadir = cfg.dataset.datadir + self.filter = cfg.dataset.filter + self.train_smiles = [] + base_path = pathlib.Path(os.path.realpath(__file__)).parents[2] + root_path = os.path.join(base_path, self.datadir) + datasets = { + "train": GuacamolDataset( + stage="train", root=root_path, filter_dataset=self.filter + ), + "val": GuacamolDataset( + stage="val", root=root_path, filter_dataset=self.filter + ), + "test": GuacamolDataset( + stage="test", root=root_path, filter_dataset=self.filter + ), + } + super().__init__(cfg, datasets) + + +class Guacamolinfos(AbstractDatasetInfos): + atom_encoder = { + "C": 0, + "N": 1, + "O": 2, + "F": 3, + "B": 4, + "Br": 5, + "Cl": 6, + "I": 7, + "P": 8, + "S": 9, + "Se": 10, + "Si": 11, + } + atom_decoder = ["C", "N", "O", "F", "B", "Br", "Cl", "I", "P", "S", "Se", "Si"] + + def __init__(self, datamodule, cfg, recompute_statistics=False): + self.name = "Guacamol" + self.input_dims = None + self.output_dims = None + self.remove_h = True + self.compute_fcd = cfg.dataset.compute_fcd + self.num_atom_types = 12 + self.max_weight = 1000 + + self.valencies = [4, 3, 2, 1, 3, 1, 1, 1, 3, 2, 2, 4] + + self.atom_weights = { + 1: 12, + 2: 14, + 3: 16, + 4: 19, + 5: 10.81, + 6: 79.9, + 7: 35.45, + 8: 126.9, + 9: 30.97, + 10: 30.07, + 11: 78.97, + 12: 28.09, + } + + self.node_types = torch.tensor( + [ + 7.4090e-01, + 1.0693e-01, + 1.1220e-01, + 1.4213e-02, + 6.0579e-05, + 1.7171e-03, + 8.4113e-03, + 2.2902e-04, + 5.6947e-04, + 1.4673e-02, + 4.1532e-05, + 5.3416e-05, + ] + ) + + self.edge_types = torch.tensor( + [9.2526e-01, 3.6241e-02, 4.8489e-03, 1.6513e-04, 3.3489e-02] + ) + + self.n_nodes = torch.tensor( + [ + 0, + 0, + 3.5760e-06, + 2.7893e-05, + 6.9374e-05, + 1.6020e-04, + 2.8036e-04, + 4.3484e-04, + 7.3022e-04, + 1.1722e-03, + 1.7830e-03, + 2.8129e-03, + 4.0981e-03, + 5.5421e-03, + 7.9645e-03, + 1.0824e-02, + 1.4459e-02, + 1.8818e-02, + 2.3961e-02, + 2.9558e-02, + 3.6324e-02, + 4.1931e-02, + 4.8105e-02, + 5.2316e-02, + 5.6601e-02, + 5.7483e-02, + 5.6685e-02, + 5.2317e-02, + 5.2107e-02, + 4.9651e-02, + 4.8100e-02, + 4.4363e-02, + 4.0704e-02, + 3.5719e-02, + 3.1685e-02, + 2.6821e-02, + 2.2542e-02, + 1.8591e-02, + 1.6114e-02, + 1.3399e-02, + 1.1543e-02, + 9.6116e-03, + 8.4744e-03, + 6.9532e-03, + 6.2001e-03, + 4.9921e-03, + 4.4378e-03, + 3.5803e-03, + 3.3078e-03, + 2.7085e-03, + 2.6784e-03, + 2.2050e-03, + 2.0533e-03, + 1.5598e-03, + 1.5177e-03, + 9.8626e-04, + 8.6396e-04, + 5.6429e-04, + 5.0422e-04, + 2.9323e-04, + 2.2243e-04, + 9.8697e-05, + 9.9413e-05, + 6.0077e-05, + 6.9374e-05, + 3.0754e-05, + 3.5045e-05, + 1.6450e-05, + 2.1456e-05, + 1.2874e-05, + 1.2158e-05, + 5.7216e-06, + 7.1520e-06, + 2.8608e-06, + 2.8608e-06, + 7.1520e-07, + 2.8608e-06, + 1.4304e-06, + 7.1520e-07, + 0.0000e00, + 0.0000e00, + 0.0000e00, + 7.1520e-07, + 0.0000e00, + 1.4304e-06, + 7.1520e-07, + 7.1520e-07, + 0.0000e00, + 1.4304e-06, + ] + ) + + self.complete_infos(n_nodes=self.n_nodes, node_types=self.node_types) + self.valency_distribution = torch.zeros(self.max_n_nodes * 3 - 2) + self.valency_distribution[0:7] = torch.tensor( + [0.0000, 0.1105, 0.2645, 0.3599, 0.2552, 0.0046, 0.0053] + ) + + self.complete_infos(n_nodes=self.n_nodes, node_types=self.node_types) + + if recompute_statistics: + self.n_nodes = datamodule.node_counts() + print("Distribution of number of nodes", self.n_nodes) + np.savetxt("n_counts.txt", self.n_nodes.numpy()) + self.node_types = datamodule.node_types() # There are no node types + print("Distribution of node types", self.node_types) + np.savetxt("atom_types.txt", self.node_types.numpy()) + + self.edge_types = datamodule.edge_counts() + print("Distribution of edge types", self.edge_types) + np.savetxt("edge_types.txt", self.edge_types.numpy()) + + valencies = datamodule.valency_count() + print("Distribution of the valencies", valencies) + np.savetxt("valencies.txt", valencies.numpy()) + self.valency_distribution = valencies + + +def get_smiles(raw_dir, filter_dataset): + + if filter_dataset: + smiles_save_paths = { + "train": osp.join(raw_dir, "new_train.smiles"), + "val": osp.join(raw_dir, "new_val.smiles"), + "test": osp.join(raw_dir, "new_test.smiles"), + } + else: + smiles_save_paths = { + "train": osp.join(raw_dir, "guacamol_v1_test.smiles"), + "val": osp.join(raw_dir, "guacamol_v1_valid.smiles"), + "test": osp.join(raw_dir, "guacamol_v1_test.smiles"), + } + + return { + "train": extract_smiles_from_file(smiles_save_paths["train"]), + "val": extract_smiles_from_file(smiles_save_paths["val"]), + "test": extract_smiles_from_file(smiles_save_paths["test"]), + } + + +def extract_smiles_from_file(file_path): + with open(file_path, "r") as f: + lines = [line.strip() for line in f.readlines()] + return lines diff --git a/CupOFMoCA-PROTAC/src/defog/src/datasets/moses_dataset.py b/CupOFMoCA-PROTAC/src/defog/src/datasets/moses_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..aae1fed2eb5223bf5be3db12a2c8466a18226bbd --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/datasets/moses_dataset.py @@ -0,0 +1,353 @@ +from rdkit import Chem, RDLogger +from rdkit.Chem.rdchem import BondType as BT + +import os +import os.path as osp +import pathlib +from typing import Any, Sequence + +import torch +import torch.nn.functional as F +from tqdm import tqdm +import numpy as np +from torch_geometric.data import Data, InMemoryDataset, download_url +import pandas as pd + +from src import utils +from analysis.rdkit_functions import ( + mol2smiles, + build_molecule_with_partial_charges, + compute_molecular_metrics, +) +from datasets.abstract_dataset import AbstractDatasetInfos, MolecularDataModule + + +def to_list(value: Any) -> Sequence: + if isinstance(value, Sequence) and not isinstance(value, str): + return value + else: + return [value] + + +atom_decoder = ["C", "N", "S", "O", "F", "Cl", "Br", "H"] + + +class MOSESDataset(InMemoryDataset): + train_url = "https://media.githubusercontent.com/media/molecularsets/moses/master/data/train.csv" + val_url = "https://media.githubusercontent.com/media/molecularsets/moses/master/data/test.csv" + test_url = "https://media.githubusercontent.com/media/molecularsets/moses/master/data/test_scaffolds.csv" + + def __init__( + self, + stage, + root, + filter_dataset: bool, + transform=None, + pre_transform=None, + pre_filter=None, + ): + self.stage = stage + self.atom_decoder = atom_decoder + self.filter_dataset = filter_dataset + if self.stage == "train": + self.file_idx = 0 + elif self.stage == "val": + self.file_idx = 1 + else: + self.file_idx = 2 + super().__init__(root, transform, pre_transform, pre_filter) + self.data, self.slices = torch.load(self.processed_paths[self.file_idx]) + + @property + def raw_file_names(self): + return ["train_moses.csv", "val_moses.csv", "test_moses.csv"] + + @property + def split_file_name(self): + return ["train_moses.csv", "val_moses.csv", "test_moses.csv"] + + @property + def split_paths(self): + r"""The absolute filepaths that must be present in order to skip + splitting.""" + files = to_list(self.split_file_name) + return [osp.join(self.raw_dir, f) for f in files] + + @property + def processed_file_names(self): + if self.filter_dataset: + return [ + "train_filtered.pt", + "test_filtered.pt", + "test_scaffold_filtered.pt", + ] + else: + return ["train.pt", "test.pt", "test_scaffold.pt"] + + def download(self): + import rdkit # noqa + + train_path = download_url(self.train_url, self.raw_dir) + os.rename(train_path, osp.join(self.raw_dir, "train_moses.csv")) + + test_path = download_url(self.test_url, self.raw_dir) + os.rename(test_path, osp.join(self.raw_dir, "val_moses.csv")) + + valid_path = download_url(self.val_url, self.raw_dir) + os.rename(valid_path, osp.join(self.raw_dir, "test_moses.csv")) + + def process(self): + RDLogger.DisableLog("rdApp.*") + types = {atom: i for i, atom in enumerate(self.atom_decoder)} + + bonds = {BT.SINGLE: 0, BT.DOUBLE: 1, BT.TRIPLE: 2, BT.AROMATIC: 3} + + path = self.split_paths[self.file_idx] + smiles_list = pd.read_csv(path)["SMILES"].values + + data_list = [] + smiles_kept = [] + + for i, smile in enumerate(tqdm(smiles_list)): + mol = Chem.MolFromSmiles(smile) + N = mol.GetNumAtoms() + + type_idx = [] + for atom in mol.GetAtoms(): + type_idx.append(types[atom.GetSymbol()]) + + row, col, edge_type = [], [], [] + for bond in mol.GetBonds(): + start, end = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() + row += [start, end] + col += [end, start] + edge_type += 2 * [bonds[bond.GetBondType()] + 1] + + if len(row) == 0: + continue + + edge_index = torch.tensor([row, col], dtype=torch.long) + edge_type = torch.tensor(edge_type, dtype=torch.long) + edge_attr = F.one_hot(edge_type, num_classes=len(bonds) + 1).to(torch.float) + + perm = (edge_index[0] * N + edge_index[1]).argsort() + edge_index = edge_index[:, perm] + edge_attr = edge_attr[perm] + + x = F.one_hot(torch.tensor(type_idx), num_classes=len(types)).float() + y = torch.zeros(size=(1, 0), dtype=torch.float) + + data = Data(x=x, edge_index=edge_index, edge_attr=edge_attr, y=y, idx=i) + + if self.filter_dataset: + # Try to build the molecule again from the graph. If it fails, do not add it to the training set + dense_data, node_mask = utils.to_dense( + data.x, data.edge_index, data.edge_attr, data.batch + ) + dense_data = dense_data.mask(node_mask, collapse=True) + X, E = dense_data.X, dense_data.E + + assert X.size(0) == 1 + atom_types = X[0] + edge_types = E[0] + mol = build_molecule_with_partial_charges( + atom_types, edge_types, atom_decoder + ) + smiles = mol2smiles(mol) + if smiles is not None: + try: + mol_frags = Chem.rdmolops.GetMolFrags( + mol, asMols=True, sanitizeFrags=True + ) + if len(mol_frags) == 1: + data_list.append(data) + smiles_kept.append(smiles) + + except Chem.rdchem.AtomValenceException: + print("Valence error in GetmolFrags") + except Chem.rdchem.KekulizeException: + print("Can't kekulize molecule") + else: + if self.pre_filter is not None and not self.pre_filter(data): + continue + if self.pre_transform is not None: + data = self.pre_transform(data) + data_list.append(data) + + torch.save(self.collate(data_list), self.processed_paths[self.file_idx]) + + if self.filter_dataset: + smiles_save_path = osp.join( + pathlib.Path(self.raw_paths[0]).parent, f"new_{self.stage}.smiles" + ) + print(smiles_save_path) + with open(smiles_save_path, "w") as f: + f.writelines("%s\n" % s for s in smiles_kept) + print(f"Number of molecules kept: {len(smiles_kept)} / {len(smiles_list)}") + + +class MosesDataModule(MolecularDataModule): + def __init__(self, cfg): + self.remove_h = False + self.datadir = cfg.dataset.datadir + self.filter_dataset = cfg.dataset.filter + self.train_smiles = [] + base_path = pathlib.Path(os.path.realpath(__file__)).parents[2] + root_path = os.path.join(base_path, self.datadir) + datasets = { + "train": MOSESDataset( + stage="train", root=root_path, filter_dataset=self.filter_dataset + ), + "val": MOSESDataset( + stage="val", root=root_path, filter_dataset=self.filter_dataset + ), + "test": MOSESDataset( + stage="test", root=root_path, filter_dataset=self.filter_dataset + ), + } + super().__init__(cfg, datasets) + + +class MOSESinfos(AbstractDatasetInfos): + def __init__(self, datamodule, cfg, recompute_statistics=False, meta=None): + self.name = "MOSES" + self.input_dims = None + self.output_dims = None + self.remove_h = False + self.compute_fcd = cfg.dataset.compute_fcd + + self.atom_decoder = atom_decoder + self.atom_encoder = {atom: i for i, atom in enumerate(self.atom_decoder)} + self.atom_weights = {0: 12, 1: 14, 2: 32, 3: 16, 4: 19, 5: 35.4, 6: 79.9, 7: 1} + self.valencies = [4, 3, 4, 2, 1, 1, 1, 1] + self.num_atom_types = len(self.atom_decoder) + self.max_weight = 350 + + meta_files = dict( + n_nodes=f"{self.name}_n_counts.txt", + node_types=f"{self.name}_atom_types.txt", + edge_types=f"{self.name}_edge_types.txt", + valency_distribution=f"{self.name}_valencies.txt", + ) + + self.n_nodes = torch.tensor( + [ + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 3.097634362347889692e-06, + 1.858580617408733815e-05, + 5.007842264603823423e-05, + 5.678996240021660924e-05, + 1.244216400664299726e-04, + 4.486406978685408831e-04, + 2.253012731671333313e-03, + 3.231865121051669121e-03, + 6.709992419928312302e-03, + 2.289564721286296844e-02, + 5.411050841212272644e-02, + 1.099515631794929504e-01, + 1.223291903734207153e-01, + 1.280680745840072632e-01, + 1.445975750684738159e-01, + 1.505961418151855469e-01, + 1.436946094036102295e-01, + 9.265746921300888062e-02, + 1.820066757500171661e-02, + 2.065089574898593128e-06, + ] + ) + self.max_n_nodes = len(self.n_nodes) - 1 if self.n_nodes is not None else None + self.node_types = torch.tensor( + [0.722338, 0.13661, 0.163655, 0.103549, 0.1421803, 0.005411, 0.00150, 0.0] + ) + self.edge_types = torch.tensor( + [0.89740, 0.0472947, 0.062670, 0.0003524, 0.0486] + ) + self.valency_distribution = torch.zeros(3 * self.max_n_nodes - 2) + self.valency_distribution[:7] = torch.tensor( + [0.0, 0.1055, 0.2728, 0.3613, 0.2499, 0.00544, 0.00485] + ) + + if meta is None: + meta = dict( + n_nodes=None, + node_types=None, + edge_types=None, + valency_distribution=None, + ) + assert set(meta.keys()) == set(meta_files.keys()) + for k, v in meta_files.items(): + if (k not in meta or meta[k] is None) and os.path.exists(v): + meta[k] = np.loadtxt(v) + setattr(self, k, meta[k]) + if recompute_statistics or self.n_nodes is None: + self.n_nodes = datamodule.node_counts() + print("Distribution of number of nodes", self.n_nodes) + np.savetxt(meta_files["n_nodes"], self.n_nodes.numpy()) + self.max_n_nodes = len(self.n_nodes) - 1 + if recompute_statistics or self.node_types is None: + self.node_types = datamodule.node_types() # There are no node types + print("Distribution of node types", self.node_types) + np.savetxt(meta_files["node_types"], self.node_types.numpy()) + + if recompute_statistics or self.edge_types is None: + self.edge_types = datamodule.edge_counts() + print("Distribution of edge types", self.edge_types) + np.savetxt(meta_files["edge_types"], self.edge_types.numpy()) + if recompute_statistics or self.valency_distribution is None: + valencies = datamodule.valency_count(self.max_n_nodes) + print("Distribution of the valencies", valencies) + np.savetxt(meta_files["valency_distribution"], valencies.numpy()) + self.valency_distribution = valencies + # after we can be sure we have the data, complete infos + self.complete_infos(n_nodes=self.n_nodes, node_types=self.node_types) + + +def get_smiles(raw_dir, filter_dataset): + + if filter_dataset: + smiles_save_paths = { + "train": osp.join(raw_dir, "new_train.smiles"), + "val": osp.join(raw_dir, "new_val.smiles"), + "test": osp.join(raw_dir, "new_test.smiles"), + } + train_smiles = open(smiles_save_paths["train"]).readlines() + val_smiles = open(smiles_save_paths["val"]).readlines() + test_smiles = open(smiles_save_paths["test"]).readlines() + + else: + smiles_save_paths = { + "train": osp.join(raw_dir, "train_moses.csv"), + "val": osp.join(raw_dir, "val_moses.csv"), + "test": osp.join(raw_dir, "test_moses.csv"), + } + train_smiles = extract_smiles_from_csv(smiles_save_paths["train"]) + val_smiles = extract_smiles_from_csv(smiles_save_paths["val"]) + test_smiles = extract_smiles_from_csv(smiles_save_paths["test"]) + + return { + "train": train_smiles, + "val": val_smiles, + "test": test_smiles, + } + + +def extract_smiles_from_csv(csv_path): + return pd.read_csv(csv_path)["SMILES"].to_list() + + +if __name__ == "__main__": + ds = [ + MOSESDataset( + s, + os.path.join(os.path.abspath(__file__), "../../../data/moses"), + preprocess=True, + ) + for s in ["train", "val", "test"] + ] diff --git a/CupOFMoCA-PROTAC/src/defog/src/datasets/protac_dataset.py b/CupOFMoCA-PROTAC/src/defog/src/datasets/protac_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..d6af21dc05290522d8e64735b1ad03745d5f165d --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/datasets/protac_dataset.py @@ -0,0 +1,258 @@ +import os +import os.path as osp +import pathlib +from typing import Any, Sequence + +import torch +import torch.nn.functional as F +from tqdm import tqdm +import numpy as np +import pandas as pd +from rdkit import Chem, RDLogger +from rdkit.Chem.rdchem import BondType as BT +from torch_geometric.data import Data, InMemoryDataset + +from datasets.abstract_dataset import AbstractDatasetInfos, MolecularDataModule + + +def to_list(value: Any) -> Sequence: + if isinstance(value, Sequence) and not isinstance(value, str): + return value + return [value] + + +atom_decoder = ['C', 'N', 'O', 'F', 'P', 'S', 'Cl', 'Br', 'I'] + + +def get_smiles(raw_dir): + result = {} + for split in ['train', 'val', 'test']: + path = osp.join(raw_dir, f'smiles_{split}.txt') + with open(path) as f: + result[split] = [s.strip() for s in f if s.strip()] + return result + + +class ProtacLinkerDataset(InMemoryDataset): + """ + 2D linker graph dataset from PROTACDB. + Encoding is identical to DeFoG's ZINC dataset: Kekulized bonds, + 3 bond types (SINGLE/DOUBLE/TRIPLE, no AROMATIC), d_E=4. + """ + + def __init__(self, stage, root, csv_path, transform=None, + pre_transform=None, pre_filter=None): + self.stage = stage + self.csv_path = csv_path + self.atom_decoder = atom_decoder + assert stage in ['train', 'val', 'test'] + self.file_idx = ['train', 'val', 'test'].index(stage) + super().__init__(root, transform, pre_transform, pre_filter) + self.data, self.slices = torch.load(self.processed_paths[self.file_idx], + weights_only=False) + + @property + def raw_file_names(self): + return ['smiles_train.txt', 'smiles_val.txt', 'smiles_test.txt'] + + @property + def processed_file_names(self): + return ['train.pt', 'val.pt', 'test.pt'] + + def download(self): + """Filter PROTACDB linker SMILES and write per-split text files.""" + smiles = self._load_and_filter() + + rng = np.random.default_rng(42) + idx = rng.permutation(len(smiles)) + n = len(smiles) + n_train = int(0.8 * n) + n_val = int(0.1 * n) + + splits = { + 'train': [smiles[i] for i in idx[:n_train]], + 'val': [smiles[i] for i in idx[n_train:n_train + n_val]], + 'test': [smiles[i] for i in idx[n_train + n_val:]], + } + + os.makedirs(self.raw_dir, exist_ok=True) + for split, smi_list in splits.items(): + path = osp.join(self.raw_dir, f'smiles_{split}.txt') + with open(path, 'w') as f: + f.writelines(f'{s}\n' for s in smi_list) + + print(f'Saved splits — ' + f'train: {len(splits["train"])} ' + f'val: {len(splits["val"])} ' + f'test: {len(splits["test"])}') + + def _load_and_filter(self): + RDLogger.DisableLog('rdApp.*') + valid_atoms = set(atom_decoder) + df = pd.read_csv(self.csv_path) + seen, valid = set(), [] + for smi in df['Smiles'].dropna(): + mol = Chem.MolFromSmiles(smi) + if mol is None: + continue + if len(Chem.rdmolops.GetMolFrags(mol)) > 1: + continue + if not {a.GetSymbol() for a in mol.GetAtoms()}.issubset(valid_atoms): + continue + canon = Chem.MolToSmiles(mol) + if canon in seen: + continue + seen.add(canon) + valid.append(canon) + print(f'Filtered to {len(valid)} unique valid linker SMILES') + return valid + + def process(self): + RDLogger.DisableLog('rdApp.*') + types = {a: i for i, a in enumerate(atom_decoder)} + bonds = {BT.SINGLE: 0, BT.DOUBLE: 1, BT.TRIPLE: 2} + + with open(self.raw_paths[self.file_idx]) as f: + smiles_list = [s.strip() for s in f if s.strip()] + + data_list = [] + for i, smi in enumerate(tqdm(smiles_list, desc=f'Processing {self.stage}')): + mol = Chem.MolFromSmiles(smi, sanitize=False) + if mol is None: + continue + mol = Chem.RemoveHs(mol) + try: + Chem.Kekulize(mol, clearAromaticFlags=True) + except Exception: + continue + + N = mol.GetNumAtoms() + if N == 0: + continue + + type_idx = [types[a.GetSymbol()] for a in mol.GetAtoms()] + + row, col, edge_type = [], [], [] + for bond in mol.GetBonds(): + s, e = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() + bt = bonds.get(bond.GetBondType()) + if bt is None: + continue + row += [s, e] + col += [e, s] + edge_type += 2 * [bt + 1] + + if len(row) == 0: + continue + + edge_index = torch.tensor([row, col], dtype=torch.long) + edge_type_t = torch.tensor(edge_type, dtype=torch.long) + edge_attr = F.one_hot(edge_type_t, num_classes=len(bonds) + 1).float() + + perm = (edge_index[0] * N + edge_index[1]).argsort() + edge_index = edge_index[:, perm] + edge_attr = edge_attr[perm] + + x = F.one_hot(torch.tensor(type_idx), num_classes=len(types)).float() + y = torch.zeros((1, 0), dtype=torch.float) + + data = Data(x=x, edge_index=edge_index, edge_attr=edge_attr, y=y, idx=i) + + if self.pre_filter is not None and not self.pre_filter(data): + continue + if self.pre_transform is not None: + data = self.pre_transform(data) + + data_list.append(data) + + torch.save(self.collate(data_list), self.processed_paths[self.file_idx]) + print(f'{self.stage}: saved {len(data_list)} graphs') + + +class ProtacLinkerDataModule(MolecularDataModule): + def __init__(self, cfg): + self.remove_h = True + self.datadir = cfg.dataset.datadir + self.train_smiles = [] + + base_path = pathlib.Path(os.path.realpath(__file__)).parents[2] + root_path = osp.join(base_path, self.datadir) + + # CSV path: configurable, defaults to protacs_data/ next to DeFoG root + csv_path = getattr(cfg.dataset, 'csv_path', None) + if csv_path is None: + csv_path = osp.join(base_path, 'protacs_data', 'linker.csv') + + datasets = { + split: ProtacLinkerDataset(stage=split, root=root_path, csv_path=csv_path) + for split in ['train', 'val', 'test'] + } + super().__init__(cfg, datasets) + + +class ProtacLinkerInfos(AbstractDatasetInfos): + def __init__(self, datamodule, cfg, recompute_statistics=False, meta=None): + self.name = 'protac_linker' + self.input_dims = None + self.output_dims = None + self.remove_h = True + self.compute_fcd = cfg.dataset.compute_fcd + + self.atom_decoder = atom_decoder + self.atom_encoder = {a: i for i, a in enumerate(atom_decoder)} + self.atom_weights = {0: 12, 1: 14, 2: 16, 3: 19, 4: 30, + 5: 32, 6: 35.5, 7: 79.9, 8: 127} + self.valencies = [4, 3, 2, 1, 5, 6, 1, 1, 1] + self.num_atom_types = len(atom_decoder) + self.max_weight = 500 + + # Save stats next to the data so they persist across runs + _stats_dir = osp.join( + pathlib.Path(os.path.realpath(__file__)).parents[2], + 'protacs_data' + ) + meta_files = dict( + n_nodes=osp.join(_stats_dir, 'protac_n_counts.txt'), + node_types=osp.join(_stats_dir, 'protac_atom_types.txt'), + edge_types=osp.join(_stats_dir, 'protac_edge_types.txt'), + valency_distribution=osp.join(_stats_dir, 'protac_valencies.txt'), + ) + + self.n_nodes = None + self.node_types = None + self.edge_types = None + self.valency_distribution = None + + if meta is None: + meta = {k: None for k in meta_files} + assert set(meta.keys()) == set(meta_files.keys()) + + for k, fname in meta_files.items(): + if meta[k] is None and os.path.exists(fname): + val = np.loadtxt(fname) + setattr(self, k, torch.tensor(val, dtype=torch.float)) + + if recompute_statistics or self.n_nodes is None: + self.n_nodes = datamodule.node_counts() + print('n_nodes:', self.n_nodes) + np.savetxt(meta_files['n_nodes'], self.n_nodes.numpy()) + + if recompute_statistics or self.node_types is None: + self.node_types = datamodule.node_types() + print('node_types:', self.node_types) + np.savetxt(meta_files['node_types'], self.node_types.numpy()) + + if recompute_statistics or self.edge_types is None: + self.edge_types = datamodule.edge_counts() + print('edge_types:', self.edge_types) + np.savetxt(meta_files['edge_types'], self.edge_types.numpy()) + + if recompute_statistics or self.valency_distribution is None: + self.max_n_nodes = len(self.n_nodes) - 1 + valencies = datamodule.valency_count(self.max_n_nodes, zinc=True) + print('valency_distribution:', valencies) + np.savetxt(meta_files['valency_distribution'], valencies.numpy()) + self.valency_distribution = valencies + + self.max_n_nodes = len(self.n_nodes) - 1 if self.n_nodes is not None else 36 + self.complete_infos(n_nodes=self.n_nodes, node_types=self.node_types) \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/defog/src/datasets/qm9_dataset.py b/CupOFMoCA-PROTAC/src/defog/src/datasets/qm9_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..94e7e864ae7272b80809eff3ac39ed374dbbbc64 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/datasets/qm9_dataset.py @@ -0,0 +1,563 @@ +import os +import os.path as osp +import pathlib +from typing import Any, Sequence + +import torch +import torch.nn.functional as F +from rdkit import Chem, RDLogger +from rdkit.Chem.rdchem import BondType as BT +from tqdm import tqdm +import numpy as np +import pandas as pd +from torch_geometric.data import Data, InMemoryDataset, download_url, extract_zip +from torch_geometric.utils import subgraph + +import utils as utils +from datasets.abstract_dataset import MolecularDataModule, AbstractDatasetInfos +from analysis.rdkit_functions import mol2smiles, build_molecule_with_partial_charges +from analysis.rdkit_functions import compute_molecular_metrics + + +def files_exist(files) -> bool: + # NOTE: We return `False` in case `files` is empty, leading to a + # re-processing of files on every instantiation. + return len(files) != 0 and all([osp.exists(f) for f in files]) + + +def to_list(value: Any) -> Sequence: + if isinstance(value, Sequence) and not isinstance(value, str): + return value + else: + return [value] + + +class RemoveYTransform: + def __call__(self, data, return_y=False): + if return_y: + return torch.zeros((1, 0), dtype=torch.float) + data.y = torch.zeros((1, 0), dtype=torch.float) + return data + + +class SelectMuTransform: + def __call__(self, data, return_y=False): + if return_y: + return data.y[..., 3].unsqueeze(1) + data.y = data.y[..., 3].unsqueeze(1) + return data + + +class SelectHOMOTransform: + def __call__(self, data, return_y=False): + if return_y: + return data.y[..., 5].unsqueeze(1) + data.y = data.y[..., 5].unsqueeze(1) + return data + + +class SelectBothTransform: + def __call__(self, data, return_y=False): + if return_y: + return torch.hstack([data.y[..., 3], data.y[..., 5]]).unsqueeze(0) + data.y = torch.hstack([data.y[..., 3], data.y[..., 5]]).unsqueeze(0) + return data + + +class QM9Dataset(InMemoryDataset): + raw_url = ( + "https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/" + "molnet_publish/qm9.zip" + ) + raw_url2 = "https://ndownloader.figshare.com/files/3195404" + processed_url = "https://data.pyg.org/datasets/qm9_v3.zip" + + def __init__( + self, + stage, + root, + remove_h: bool, + aromatic: bool, + target_prop=None, + transform=None, + pre_transform=None, + pre_filter=None, + ): + self.target_prop = target_prop + self.stage = stage + self.aromatic = aromatic + if self.stage == "train": + self.file_idx = 0 + elif self.stage == "val": + self.file_idx = 1 + else: + self.file_idx = 2 + self.remove_h = remove_h + super().__init__(root, transform, pre_transform, pre_filter) + self.data, self.slices = torch.load(self.processed_paths[self.file_idx]) + + @property + def raw_file_names(self): + return ["gdb9.sdf", "gdb9.sdf.csv", "uncharacterized.txt"] + + @property + def split_file_name(self): + return ["train.csv", "val.csv", "test.csv"] + + @property + def split_paths(self): + r"""The absolute filepaths that must be present in order to skip + splitting.""" + files = to_list(self.split_file_name) + return [osp.join(self.raw_dir, f) for f in files] + + @property + def processed_file_names(self): + if self.remove_h: + return ["proc_tr_no_h.pt", "proc_val_no_h.pt", "proc_test_no_h.pt"] + else: + return ["proc_tr_h.pt", "proc_val_h.pt", "proc_test_h.pt"] + + def download(self): + """ + Download raw qm9 files. Taken from PyG QM9 class + """ + try: + import rdkit # noqa + + file_path = download_url(self.raw_url, self.raw_dir) + extract_zip(file_path, self.raw_dir) + os.unlink(file_path) + + file_path = download_url(self.raw_url2, self.raw_dir) + os.rename( + osp.join(self.raw_dir, "3195404"), + osp.join(self.raw_dir, "uncharacterized.txt"), + ) + except ImportError: + path = download_url(self.processed_url, self.raw_dir) + extract_zip(path, self.raw_dir) + os.unlink(path) + + if files_exist(self.split_paths): + return + + dataset = pd.read_csv(self.raw_paths[1]) + + n_samples = len(dataset) + n_train = 100000 + n_test = int(0.1 * n_samples) + n_val = n_samples - (n_train + n_test) + + # Shuffle dataset with df.sample, then split + train, val, test = np.split( + dataset.sample(frac=1, random_state=42), [n_train, n_val + n_train] + ) + + train.to_csv(os.path.join(self.raw_dir, "train.csv")) + val.to_csv(os.path.join(self.raw_dir, "val.csv")) + test.to_csv(os.path.join(self.raw_dir, "test.csv")) + + def process(self): + RDLogger.DisableLog("rdApp.*") + + types = {"H": 0, "C": 1, "N": 2, "O": 3, "F": 4} + if self.aromatic: + bonds = {BT.SINGLE: 0, BT.DOUBLE: 1, BT.TRIPLE: 2, BT.AROMATIC: 3} + else: + bonds = {BT.SINGLE: 0, BT.DOUBLE: 1, BT.TRIPLE: 2} # debug + + target_df = pd.read_csv(self.split_paths[self.file_idx], index_col=0) + target_df.drop(columns=["mol_id"], inplace=True) + + with open(self.raw_paths[-1], "r") as f: + skip = [int(x.split()[0]) - 1 for x in f.read().split("\n")[9:-2]] + + suppl = Chem.SDMolSupplier(self.raw_paths[0], removeHs=False, sanitize=False) + + data_list = [] + for i, mol in enumerate(tqdm(suppl)): + if i in skip or i not in target_df.index: + continue + + N = mol.GetNumAtoms() + + type_idx = [] + for atom in mol.GetAtoms(): + type_idx.append(types[atom.GetSymbol()]) + + row, col, edge_type = [], [], [] + for bond in mol.GetBonds(): + start, end = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() + row += [start, end] + col += [end, start] + edge_type += 2 * [bonds[bond.GetBondType()] + 1] + + edge_index = torch.tensor([row, col], dtype=torch.long) + edge_type = torch.tensor(edge_type, dtype=torch.long) + edge_attr = F.one_hot(edge_type, num_classes=len(bonds) + 1).to(torch.float) + + perm = (edge_index[0] * N + edge_index[1]).argsort() + edge_index = edge_index[:, perm] + edge_attr = edge_attr[perm] + + x = F.one_hot(torch.tensor(type_idx), num_classes=len(types)).float() + y = torch.tensor([target_df.loc[i]]) + # y = torch.zeros((1, 0), dtype=torch.float) + # y = mol.GetProp(self.target_prop) + + if self.remove_h: + type_idx = torch.tensor(type_idx).long() + to_keep = type_idx > 0 + edge_index, edge_attr = subgraph( + to_keep, + edge_index, + edge_attr, + relabel_nodes=True, + num_nodes=len(to_keep), + ) + x = x[to_keep] + # Shift onehot encoding to match atom decoder + x = x[:, 1:] + + data = Data(x=x, edge_index=edge_index, edge_attr=edge_attr, y=y, idx=i) + + if self.pre_filter is not None and not self.pre_filter(data): + continue + if self.pre_transform is not None: + data = self.pre_transform(data) + + data_list.append(data) + + torch.save(self.collate(data_list), self.processed_paths[self.file_idx]) + + +class QM9DataModule(MolecularDataModule): + def __init__(self, cfg): + self.datadir = cfg.dataset.datadir + self.remove_h = cfg.dataset.remove_h + self.aromatic = cfg.dataset.aromatic + + target = getattr(cfg.general, "target", None) + regressor = getattr(cfg.general, "conditional", None) + if regressor and target == "mu": + transform = SelectMuTransform() + elif regressor and target == "homo": + transform = SelectHOMOTransform() + elif regressor and target == "both": + transform = SelectBothTransform() + else: + transform = RemoveYTransform() + + base_path = pathlib.Path(os.path.realpath(__file__)).parents[2] + root_path = os.path.join(base_path, self.datadir) + datasets = { + "train": QM9Dataset( + stage="train", + root=root_path, + remove_h=cfg.dataset.remove_h, + aromatic=cfg.dataset.aromatic, + target_prop=target, + transform=transform, + ), + "val": QM9Dataset( + stage="val", + root=root_path, + remove_h=cfg.dataset.remove_h, + aromatic=cfg.dataset.aromatic, + target_prop=target, + transform=transform, + ), + "test": QM9Dataset( + stage="test", + root=root_path, + remove_h=cfg.dataset.remove_h, + aromatic=cfg.dataset.aromatic, + target_prop=target, + transform=transform, + ), + } + self.test_labels = transform(datasets["test"].data, return_y=True) + + train_len = len(datasets["train"].data.idx) + val_len = len(datasets["val"].data.idx) + test_len = len(datasets["test"].data.idx) + print(f"Dataset sizes: train {train_len}, val {val_len}, test {test_len}") + super().__init__(cfg, datasets) + + +class QM9infos(AbstractDatasetInfos): + def __init__(self, datamodule, cfg, recompute_statistics=False): + self.remove_h = cfg.dataset.remove_h + self.aromatic = cfg.dataset.aromatic + self.need_to_strip = ( + False # to indicate whether we need to ignore one output from the model + ) + self.compute_fcd = cfg.dataset.compute_fcd + + # if cfg.general.conditional: + # self.test_labels = datasets["test"].data.y + + self.name = "qm9" + if self.remove_h: + self.atom_encoder = {"C": 0, "N": 1, "O": 2, "F": 3} + self.atom_decoder = ["C", "N", "O", "F"] + self.num_atom_types = 4 + self.valencies = [4, 3, 2, 1] + self.atom_weights = {0: 12, 1: 14, 2: 16, 3: 19} + self.max_n_nodes = 9 + self.max_weight = 150 + self.n_nodes = torch.tensor( + [ + 0, + 2.2930e-05, + 3.8217e-05, + 6.8791e-05, + 2.3695e-04, + 9.7072e-04, + 0.0046472, + 0.023985, + 0.13666, + 0.83337, + ] + ) + self.node_types = torch.tensor([0.7230, 0.1151, 0.1593, 0.0026]) + if self.aromatic: + self.edge_types = torch.tensor([0.7261, 0.2384, 0.0274, 0.0081, 0.0]) + else: + self.edge_types = torch.tensor( + [0.7261, 0.2384, 0.0274, 0.0081] + ) # debug + + super().complete_infos(n_nodes=self.n_nodes, node_types=self.node_types) + self.valency_distribution = torch.zeros(3 * self.max_n_nodes - 2) + self.valency_distribution[0:6] = torch.tensor( + [2.6071e-06, 0.163, 0.352, 0.320, 0.16313, 0.00073] + ) + else: + self.atom_encoder = {"H": 0, "C": 1, "N": 2, "O": 3, "F": 4} + self.atom_decoder = ["H", "C", "N", "O", "F"] + self.valencies = [1, 4, 3, 2, 1] + self.num_atom_types = 5 + self.max_n_nodes = 29 + self.max_weight = 390 + self.atom_weights = {0: 1, 1: 12, 2: 14, 3: 16, 4: 19} + self.n_nodes = torch.tensor( + [ + 0, + 0, + 0, + 1.5287e-05, + 3.0574e-05, + 3.8217e-05, + 9.1721e-05, + 1.5287e-04, + 4.9682e-04, + 1.3147e-03, + 3.6918e-03, + 8.0486e-03, + 1.6732e-02, + 3.0780e-02, + 5.1654e-02, + 7.8085e-02, + 1.0566e-01, + 1.2970e-01, + 1.3332e-01, + 1.3870e-01, + 9.4802e-02, + 1.0063e-01, + 3.3845e-02, + 4.8628e-02, + 5.4421e-03, + 1.4698e-02, + 4.5096e-04, + 2.7211e-03, + 0.0000e00, + 2.6752e-04, + ] + ) + + self.node_types = torch.tensor([0.5122, 0.3526, 0.0562, 0.0777, 0.0013]) + self.edge_types = torch.tensor( + [0.88162, 0.11062, 5.9875e-03, 1.7758e-03, 0] + ) + + if self.aromatic: + self.edge_types = torch.tensor( + [0.88162, 0.11062, 5.9875e-03, 1.7758e-03, 0] + ) + else: + self.edge_types = torch.tensor( + [0.88162, 0.11062, 5.9875e-03, 1.7758e-03] + ) + # self.edge_types = torch.tensor([0.88162, 0.11062, 5.9875e-03, 1.7758e-03]) # debug + + super().complete_infos(n_nodes=self.n_nodes, node_types=self.node_types) + self.valency_distribution = torch.zeros(3 * self.max_n_nodes - 2) + self.valency_distribution[0:6] = torch.tensor( + [0, 0.5136, 0.0840, 0.0554, 0.3456, 0.0012] + ) + + if recompute_statistics: + np.set_printoptions(suppress=True, precision=5) + self.n_nodes = datamodule.node_counts() + print("Distribution of number of nodes", self.n_nodes) + np.savetxt("n_counts.txt", self.n_nodes.numpy()) + self.node_types = datamodule.node_types() # There are no node types + print("Distribution of node types", self.node_types) + np.savetxt("atom_types.txt", self.node_types.numpy()) + + self.edge_types = datamodule.edge_counts() + print("Distribution of edge types", self.edge_types) + np.savetxt("edge_types.txt", self.edge_types.numpy()) + + valencies = datamodule.valency_count(self.max_n_nodes) + print("Distribution of the valencies", valencies) + np.savetxt("valencies.txt", valencies.numpy()) + self.valency_distribution = valencies + assert False + + +def get_smiles(cfg, datamodule, dataset_infos, evaluate_datasets=False): + + return { + "train": get_loader_smiles( + cfg, + datamodule.train_dataloader(), + dataset_infos, + "train", + evaluate_dataset=evaluate_datasets, + ), + "val": get_loader_smiles( + cfg, + datamodule.val_dataloader(), + dataset_infos, + "val", + evaluate_dataset=evaluate_datasets, + ), + "test": get_loader_smiles( + cfg, + datamodule.test_dataloader(), + dataset_infos, + "test", + evaluate_dataset=evaluate_datasets, + ), + } + + +def get_loader_smiles( + cfg, + dataloader, + dataset_infos, + split_key, + evaluate_dataset=False, +): + datadir = cfg.dataset.datadir + remove_h = cfg.dataset.remove_h + atom_decoder = dataset_infos.atom_decoder + root_dir = pathlib.Path(os.path.realpath(__file__)).parents[2] + smiles_file_name = ( + f"{split_key}_smiles_no_h.npy" if remove_h else f"{split_key}_smiles_h.npy" + ) + smiles_path = os.path.join(root_dir, datadir, smiles_file_name) + if os.path.exists(smiles_path): + print(f"Dataset {split_key} smiles were found.") + smiles = np.load(smiles_path).tolist() + else: + print(f"Computing dataset {split_key} smiles...") + smiles = compute_qm9_smiles(atom_decoder, dataloader, remove_h) + np.save(smiles_path, np.array(smiles)) + + if evaluate_dataset: + # Convert loader to molecules + assert ( + dataset_infos is not None + ), "If wanting to evaluate dataset, need to pass dataset_infos" + all_molecules = [] + for i, data in enumerate(dataloader): + dense_data, node_mask = utils.to_dense( + data.x, data.edge_index, data.edge_attr, data.batch + ) + dense_data = dense_data.mask(node_mask, collapse=True) + X, E = dense_data.X, dense_data.E + + for k in range(X.size(0)): + n = int(torch.sum((X != -1)[k, :])) + atom_types = X[k, :n].cpu() + edge_types = E[k, :n, :n].cpu() + all_molecules.append([atom_types, edge_types]) + + print( + "Evaluating the dataset -- number of molecules to evaluate", + len(all_molecules), + ) + # load train smiles + train_smiles_file_name = ( + f"train_smiles_no_h.npy" if remove_h else f"train_smiles_h.npy" + ) + train_smiles_path = os.path.join(root_dir, datadir, train_smiles_file_name) + train_smiles = np.load(train_smiles_path) + # get evaluation and output + metrics = compute_molecular_metrics( + molecule_list=all_molecules, + train_smiles=train_smiles, + dataset_info=dataset_infos, + ) + print(metrics[0]) + + return smiles + + +def compute_qm9_smiles(atom_decoder, train_dataloader, remove_h): + """ + :param dataset_name: qm9 or qm9_second_half + :return: + """ + print(f"\tConverting QM9 dataset to SMILES for remove_h={remove_h}...") + + mols_smiles = [] + len_train = len(train_dataloader) + invalid = 0 + disconnected = 0 + for i, data in enumerate(train_dataloader): + dense_data, node_mask = utils.to_dense( + data.x, data.edge_index, data.edge_attr, data.batch + ) + dense_data = dense_data.mask(node_mask, collapse=True) + X, E = dense_data.X, dense_data.E + + n_nodes = [int(torch.sum((X != -1)[j, :])) for j in range(X.size(0))] + + molecule_list = [] + for k in range(X.size(0)): + n = n_nodes[k] + atom_types = X[k, :n].cpu() + edge_types = E[k, :n, :n].cpu() + molecule_list.append([atom_types, edge_types]) + + for l, molecule in enumerate(molecule_list): + mol = build_molecule_with_partial_charges( + molecule[0], molecule[1], atom_decoder + ) + smile = mol2smiles(mol) + if smile is not None: + mols_smiles.append(smile) + mol_frags = Chem.rdmolops.GetMolFrags( + mol, asMols=True, sanitizeFrags=True + ) + if len(mol_frags) > 1: + print("Disconnected molecule", mol, mol_frags) + disconnected += 1 + else: + print("Invalid molecule obtained.") + invalid += 1 + + if i % 1000 == 0: + print( + "\tConverting QM9 dataset to SMILES {0:.2%}".format( + float(i) / len_train + ) + ) + print("Number of invalid molecules", invalid) + print("Number of disconnected molecules", disconnected) + return mols_smiles diff --git a/CupOFMoCA-PROTAC/src/defog/src/datasets/spectre_dataset.py b/CupOFMoCA-PROTAC/src/defog/src/datasets/spectre_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..5e32aea144a47a574a0497344ab207818089b845 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/datasets/spectre_dataset.py @@ -0,0 +1,254 @@ +import os +import pathlib +import pickle as pkl +import zipfile + +from networkx import to_numpy_array + +import torch +from torch.utils.data import random_split +import torch_geometric.utils +from torch_geometric.data import InMemoryDataset, download_url + +from datasets.abstract_dataset import AbstractDataModule, AbstractDatasetInfos + + +class SpectreGraphDataset(InMemoryDataset): + def __init__( + self, + dataset_name, + split, + root, + transform=None, + pre_transform=None, + pre_filter=None, + ): + self.sbm_file = "sbm_200.pt" + self.planar_file = "planar_64_200.pt" + self.comm20_file = "community_12_21_100.pt" + self.dataset_name = dataset_name + self.split = split + super().__init__(root, transform, pre_transform, pre_filter) + self.data, self.slices = torch.load(self.processed_paths[0]) + self.num_graphs = len(self.data.n_nodes) + + @property + def raw_file_names(self): + return ["train.pt", "val.pt", "test.pt"] + + @property + def processed_file_names(self): + return [self.split + ".pt"] + + def download(self): + """ + Download raw qm9 files. Taken from PyG QM9 class + """ + if self.dataset_name == "sbm": + raw_url = "https://raw.githubusercontent.com/AndreasBergmeister/graph-generation/main/data/sbm.pkl" + elif self.dataset_name == "planar": + raw_url = "https://raw.githubusercontent.com/AndreasBergmeister/graph-generation/main/data/planar.pkl" + elif self.dataset_name == "tree": + raw_url = "https://raw.githubusercontent.com/AndreasBergmeister/graph-generation/main/data/tree.pkl" + elif self.dataset_name == "comm20": + raw_url = "https://raw.githubusercontent.com/KarolisMart/SPECTRE/main/data/community_12_21_100.pt" + elif self.dataset_name == "ego": + raw_url = "https://raw.githubusercontent.com/tufts-ml/graph-generation-EDGE/main/graphs/Ego.pkl" + elif self.dataset_name == "imdb": + raw_url = "https://www.chrsmrrs.com/graphkerneldatasets/IMDB-BINARY.zip" + else: + raise ValueError(f"Unknown dataset {self.dataset_name}") + file_path = download_url(raw_url, self.raw_dir) + + if self.dataset_name in ["tree", "sbm", "planar"]: + with open(file_path, "rb") as f: + dataset = pkl.load(f) + train_data = dataset["train"] + val_data = dataset["val"] + test_data = dataset["test"] + + train_data = [ + torch.Tensor(to_numpy_array(graph)).fill_diagonal_(0) + for graph in train_data + ] + val_data = [ + torch.Tensor(to_numpy_array(graph)).fill_diagonal_(0) + for graph in val_data + ] + test_data = [ + torch.Tensor(to_numpy_array(graph)).fill_diagonal_(0) + for graph in test_data + ] + else: + if self.dataset_name == "ego": + networks = pkl.load(open(file_path, "rb")) + adjs = [ + torch.Tensor(to_numpy_array(network)).fill_diagonal_(0) + for network in networks + ] + elif self.dataset_name == "imdb": + with zipfile.ZipFile(file_path, "r") as zip_ref: + zip_ref.extractall(os.path.dirname(file_path)) + + # Step 1: Read edge_index from file + index_path = os.path.join( + os.path.dirname(file_path), "IMDB-BINARY", "IMDB-BINARY_A.txt" + ) + edge_index = [] + with open(index_path, "r") as file: + for line in file: + int1, int2 = map(int, line.strip().split(",")) + edge_index.append([int1, int2]) + edge_index = torch.tensor(edge_index).t().contiguous() - 1 + + # Step 2: Read graph_indicator from file + index_path = os.path.join( + os.path.dirname(file_path), + "IMDB-BINARY", + "IMDB-BINARY_graph_indicator.txt", + ) + graph_indicator = [] + with open(index_path, "r") as file: + for line in file: + num = int(line.strip()) + graph_indicator.append(num) + graph_indicator = torch.tensor(graph_indicator) - 1 + + # Step 3: Create individual graphs based on graph_indicator + num_graphs = graph_indicator.max().item() + 1 + adjs = [] + for i in range(num_graphs): + node_mask = graph_indicator == i + n_node = node_mask.sum().item() + edge_mask = node_mask[edge_index[0]] & node_mask[edge_index[1]] + edges = edge_index[:, edge_mask] + ptr = torch.where(node_mask)[0][0] + edges -= ptr + adj = torch.zeros(n_node, n_node) + adj[edges[0], edges[1]] = 1 + adj[edges[1], edges[0]] = 1 + adjs.append(adj) + else: + ( + adjs, + eigvals, + eigvecs, + n_nodes, + max_eigval, + min_eigval, + same_sample, + n_max, + ) = torch.load(file_path) + + g_cpu = torch.Generator().manual_seed(1234) + self.num_graphs = 200 + if self.dataset_name in ["ego", "protein"]: + self.num_graphs = len(adjs) + elif self.dataset_name == "imdb": + self.num_graphs = graph_indicator.max().item() + 1 + + if self.dataset_name == "ego": + test_len = int(round(self.num_graphs * 0.2)) + train_len = int(round(self.num_graphs * 0.8)) + val_len = int(round(self.num_graphs * 0.2)) + indices = torch.randperm(self.num_graphs, generator=g_cpu) + print( + f"Dataset sizes: train {train_len}, val {val_len}, test {test_len}" + ) + train_indices = indices[:train_len] + val_indices = indices[:val_len] + test_indices = indices[train_len:] + else: + test_len = int(round(self.num_graphs * 0.2)) + train_len = int(round((self.num_graphs - test_len) * 0.8)) + val_len = self.num_graphs - train_len - test_len + indices = torch.randperm(self.num_graphs, generator=g_cpu) + print( + f"Dataset sizes: train {train_len}, val {val_len}, test {test_len}" + ) + train_indices = indices[:train_len] + val_indices = indices[train_len : train_len + val_len] + test_indices = indices[train_len + val_len :] + + train_data = [] + val_data = [] + test_data = [] + + for i, adj in enumerate(adjs): + if i in train_indices: + train_data.append(adj) + if i in val_indices: + val_data.append(adj) + if i in test_indices: + test_data.append(adj) + + torch.save(train_data, self.raw_paths[0]) + torch.save(val_data, self.raw_paths[1]) + torch.save(test_data, self.raw_paths[2]) + + def process(self): + file_idx = {"train": 0, "val": 1, "test": 2} + raw_dataset = torch.load(self.raw_paths[file_idx[self.split]]) + + data_list = [] + for adj in raw_dataset: + n = adj.shape[-1] + X = torch.ones(n, 1, dtype=torch.float) + y = torch.zeros([1, 0]).float() + edge_index, _ = torch_geometric.utils.dense_to_sparse(adj) + edge_attr = torch.zeros(edge_index.shape[-1], 2, dtype=torch.float) + edge_attr[:, 1] = 1 + num_nodes = n * torch.ones(1, dtype=torch.long) + data = torch_geometric.data.Data( + x=X, edge_index=edge_index, edge_attr=edge_attr, y=y, n_nodes=num_nodes + ) + + if self.pre_filter is not None and not self.pre_filter(data): + continue + if self.pre_transform is not None: + data = self.pre_transform(data) + + data_list.append(data) + + torch.save(self.collate(data_list), self.processed_paths[0]) + + +class SpectreGraphDataModule(AbstractDataModule): + def __init__(self, cfg, n_graphs=200): + self.cfg = cfg + self.datadir = cfg.dataset.datadir + base_path = pathlib.Path(os.path.realpath(__file__)).parents[2] + root_path = os.path.join(base_path, self.datadir) + + datasets = { + "train": SpectreGraphDataset( + dataset_name=self.cfg.dataset.name, split="train", root=root_path + ), + "val": SpectreGraphDataset( + dataset_name=self.cfg.dataset.name, split="val", root=root_path + ), + "test": SpectreGraphDataset( + dataset_name=self.cfg.dataset.name, split="test", root=root_path + ), + } + + train_len = len(datasets["train"].data.n_nodes) + val_len = len(datasets["val"].data.n_nodes) + test_len = len(datasets["test"].data.n_nodes) + print(f"Dataset sizes: train {train_len}, val {val_len}, test {test_len}") + + super().__init__(cfg, datasets) + self.inner = self.train_dataset + + def __getitem__(self, item): + return self.inner[item] + + +class SpectreDatasetInfos(AbstractDatasetInfos): + def __init__(self, datamodule, dataset_config): + # self.datamodule = datamodule + self.dataset_name = datamodule.inner.dataset_name + self.n_nodes = datamodule.node_counts() + self.node_types = datamodule.node_types() + self.edge_types = datamodule.edge_counts() + super().complete_infos(self.n_nodes, self.node_types) diff --git a/CupOFMoCA-PROTAC/src/defog/src/datasets/tls_dataset.py b/CupOFMoCA-PROTAC/src/defog/src/datasets/tls_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..17f8526836e28d4b5a7fdc3a2cd9a608f93d8b2c --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/datasets/tls_dataset.py @@ -0,0 +1,753 @@ +import copy +import os +import os.path as osp +import pathlib +from typing import Any, Sequence + +import torch +import torch.nn.functional as F +from rdkit import Chem, RDLogger +from rdkit.Chem.rdchem import BondType as BT +from tqdm import tqdm +import numpy as np +import pandas as pd +import torch_geometric +from torch_geometric.data import Data, InMemoryDataset, download_url, extract_zip +from torch_geometric.utils import subgraph +import networkx as nx +import matplotlib.pyplot as plt +from matplotlib import rc +from concurrent.futures import ThreadPoolExecutor, TimeoutError + + +from datasets.dataset_utils import load_pickle, save_pickle, to_list +from datasets.abstract_dataset import AbstractDataModule, AbstractDatasetInfos + +import multiprocessing +import time +import threading + + +class TLSGraphDataset(InMemoryDataset): + def __init__( + self, + stage, + root, + target_prop=None, + transform=None, + pre_transform=None, + pre_filter=None, + ): + + self.stage = stage + # self.file_idx is used by the init of super class + if self.stage == "train": + self.file_idx = 0 + elif self.stage == "val": + self.file_idx = 1 + else: + self.file_idx = 2 + + super().__init__(root, transform, pre_transform, pre_filter) + self.data, self.slices = torch.load(self.processed_paths[self.file_idx]) + + @property + def raw_file_names(self): + return ["train.pkl", "val.pkl", "test.pkl"] + + @property + def split_file_name(self): + return ["train.pkl", "val.pkl", "test.pkl"] + + @property + def split_paths(self): + r"""The absolute filepaths that must be present in order to skip splitting.""" + files = to_list(self.split_file_name) + return [osp.join(self.raw_dir, f) for f in files] + + @property + def processed_file_names(self): + return ["train.pt", "val.pt", "test.pt"] + + def download(self): + low_tls_urls = { + "train": "https://github.com/manuelmlmadeira/ConStruct/raw/main/data/low_tls_200/raw/train.pkl", + "val": "https://github.com/manuelmlmadeira/ConStruct/raw/main/data/low_tls_200/raw/val.pkl", + "test": "https://github.com/manuelmlmadeira/ConStruct/raw/main/data/low_tls_200/raw/test.pkl", + } + high_tls_urls = { + "train": "https://github.com/manuelmlmadeira/ConStruct/raw/main/data/high_tls_200/raw/train.pkl", + "val": "https://github.com/manuelmlmadeira/ConStruct/raw/main/data/high_tls_200/raw/val.pkl", + "test": "https://github.com/manuelmlmadeira/ConStruct/raw/main/data/high_tls_200/raw/test.pkl", + } + + for i, key in enumerate(["train", "val", "test"]): + low_tls_file_path = download_url( + low_tls_urls[key], osp.join(self.raw_dir, f"low_tls") + ) + low_tls_data = load_pickle(low_tls_file_path) + high_tls_file_path = download_url( + high_tls_urls[key], osp.join(self.raw_dir, f"high_tls") + ) + high_tls_data = load_pickle(high_tls_file_path) + # Merge datasets + all_data = low_tls_data + high_tls_data + save_pickle(all_data, self.raw_paths[i]) + print(f"Created {key} dataset (len: {len(all_data)})") + + def process(self): + raw_dataset = load_pickle(os.path.join(self.raw_dir, f"{self.stage}.pkl")) + + data_list = [] + for idx, graph in enumerate(raw_dataset): + cell_graph = CellGraph(graph) + + # Check that all cell graphs are either low or high TLS (no ambiguous cell graphs) + if not (cell_graph.has_low_TLS() or cell_graph.has_high_TLS()): + raise ValueError( + f"Cell graph {idx} is ambiguous in TLS content: does not have low (k1 < 0.05) or high TLS (k2 > 0.05)" + ) + + data = cell_graph.to_torch_geometric() + if self.pre_filter is not None and not self.pre_filter(data): + continue + if self.pre_transform is not None: + data = self.pre_transform(data) + + data.x = F.one_hot(data.x, num_classes=9).float() + data.edge_attr = F.one_hot(data.edge_attr, num_classes=2).float() + data.y = torch.tensor( + [cell_graph.tls_features[f"k_{a}"] for a in range(6)] + ).unsqueeze(0) + data.idx = idx + data_list.append(data) + + torch.save(self.collate(data_list), self.processed_paths[self.file_idx]) + + +class SelectK2Transform: + def __call__(self, data): + data.y = (data.y[..., 2] > 0.05).float().unsqueeze(0) + return data + + +class TLSDataModule(AbstractDataModule): + def __init__(self, cfg): + self.cfg = cfg + self.datadir = cfg.dataset.datadir + + # For conditional generation + is_conditional = cfg.general.conditional + target = cfg.general.target + if is_conditional: + if target == "k2": + transform = SelectK2Transform() + else: + raise ValueError(f"Unknown target {target}") + + base_path = pathlib.Path(os.path.realpath(__file__)).parents[2] + root_path = os.path.join(base_path, self.datadir) + datasets = { + "train": TLSGraphDataset( + transform=transform, + stage="train", + root=root_path, + ), + "val": TLSGraphDataset( + transform=transform, + stage="val", + root=root_path, + ), + "test": TLSGraphDataset( + transform=transform, + stage="test", + root=root_path, + ), + } + + train_len = len(datasets["train"].data.idx) + val_len = len(datasets["val"].data.idx) + test_len = len(datasets["test"].data.idx) + print(f"Dataset sizes: train {train_len}, val {val_len}, test {test_len}") + super().__init__(cfg, datasets) + + +class TLSInfos(AbstractDatasetInfos): + def __init__(self, datamodule): + # self.datamodule = datamodule + self.n_nodes = datamodule.node_counts() + self.node_types = datamodule.node_types() + self.edge_types = datamodule.edge_counts() + super().complete_infos(self.n_nodes, self.node_types) + + +PHENOTYPE_DECODER = [ + "B", + "T", + "Epithelial", + "Fibroblast", + "Myofibroblast", + "CD38+ Lymphocyte", + "Macrophages/Granulocytes", + "Marker", + "Endothelial", +] + +PHENOTYPE_ENCODER = {v: k for k, v in enumerate(PHENOTYPE_DECODER)} + + +class CellGraph(nx.Graph): + def __init__(self, graph): + # nx specific + super().__init__() + self.add_nodes_from(graph.nodes(data=True)) + self.add_edges_from(graph.edges(data=True)) + + self.tls_features = self.compute_tls_features() + + def has_low_TLS(self): + return self.tls_features["k_1"] < 0.05 + + def has_high_TLS(self): + return 0.05 < self.tls_features["k_2"] + + def to_label(self): + if self.has_low_TLS(): + return 0 + elif self.has_high_TLS(): + return 1 + else: + return -1 + + def to_torch_geometric(self): + n = self.number_of_nodes() + n_nodes = n * torch.ones(1, dtype=torch.long) + phenotypes = [self.nodes[node].get("phenotype") for node in self.nodes()] + encoded_phenotypes = [PHENOTYPE_ENCODER[phenotype] for phenotype in phenotypes] + X = torch.tensor(encoded_phenotypes, dtype=torch.long) + torch_adj = torch.Tensor( + nx.to_numpy_array(self) + ) # by default follows same order as G.nodes() + edge_index, _ = torch_geometric.utils.dense_to_sparse(torch_adj) + edge_attr = torch.ones(edge_index.shape[-1], dtype=torch.long) # no edge types + + data = torch_geometric.data.Data( + x=X, + edge_index=edge_index, + edge_attr=edge_attr, + n_nodes=n_nodes, + ) + return data + + @classmethod + def from_torch_geometric(cls, data): + nx_graph = torch_geometric.utils.to_networkx( + data, node_attrs=["x"], to_undirected=True + ) + + # collapse the one-hot encoding of the phenotypes + for node in nx_graph.nodes(): + ohe_encoded_phenotype = nx_graph.nodes[node].pop( + "x" + ) # also deletes the key "x" + enc_pheno = torch.argmax(torch.tensor(ohe_encoded_phenotype)).item() + nx_graph.nodes[node]["phenotype"] = PHENOTYPE_DECODER[enc_pheno] + + cell_graph = cls(nx_graph) + return cell_graph + + @classmethod + def from_dense_graph(cls, dense_graph): + + node_features = ( + dense_graph[0].astype(int) + if isinstance(dense_graph[0], np.ndarray) + else dense_graph[0].cpu().numpy().astype(int) + ) + adj = ( + dense_graph[1].astype(int) + if isinstance(dense_graph[1], np.ndarray) + else dense_graph[1].cpu().numpy().astype(int) + ) + n_nodes = np.sum(node_features != -1) + node_features = node_features[:n_nodes] + adj = adj[:n_nodes, :n_nodes] + + nx_graph = nx.from_numpy_array(adj) + # Delete weight on edges + for _, _, data in nx_graph.edges(data=True): + del data["weight"] + + for node_idx in nx_graph.nodes(): + encoded_phenotype = node_features[node_idx] + phenotype = PHENOTYPE_DECODER[encoded_phenotype] + nx_graph.nodes[node_idx]["phenotype"] = phenotype + + cell_graph = cls(nx_graph) + return cell_graph + + # def to_placeholder(self, dataset_infos): + # tg_graph = self.to_torch_geometric() + # placeholder = to_dense(tg_graph, dataset_infos) + # placeholder = placeholder.collapse(collapse_charges=None) + # print("is placeholder implemented in flow matching??") + # breakpoint() + # return placeholder + + # def is_isomorphic(self, other_cg): + # return nx.is_isomorphic( + # self, + # other_cg, + # node_match=lambda x, y: x["phenotype"] == y["phenotype"], + # ) + + def is_isomorphic(self, other_cg): + import networkx.algorithms.isomorphism as iso + + # Create a copy of the graphs with numerical phenotypes + self_numerical = CellGraph(self) # Create a copy of the graph + other_numerical = CellGraph(other_cg) # Create a copy of the other graph + + # Manually relabel the "phenotype" node features + for node, data in self_numerical.nodes(data=True): + if data["phenotype"] in PHENOTYPE_ENCODER: + self_numerical.nodes[node]["phenotype"] = PHENOTYPE_ENCODER[ + data["phenotype"] + ] + + for node, data in other_numerical.nodes(data=True): + if data["phenotype"] in PHENOTYPE_ENCODER: + other_numerical.nodes[node]["phenotype"] = PHENOTYPE_ENCODER[ + data["phenotype"] + ] + node_matching = iso.categorical_node_match("phenotype", None) + + return iso.is_isomorphic( + self_numerical, other_numerical, node_match=node_matching + ) + + # def is_isomorphic(self, other_cg, timeout=1): + # def check_isomorphism(): + # print("start check_isomorphism") + # time.sleep(10) # Simulate a long-running task + # return nx.is_isomorphic( + # self, + # other_cg, + # node_match=lambda x, y: x["phenotype"] == y["phenotype"], + # ) + + # def check_isomorphism_numerical(): + # import networkx.algorithms.isomorphism as iso + + # # Create a copy of the graphs with numerical phenotypes + # self_numerical = CellGraph(self) # Create a copy of the graph + # other_numerical = CellGraph(other_cg) # Create a copy of the other graph + + # # Manually relabel the "phenotype" node features + # for node, data in self_numerical.nodes(data=True): + # if data["phenotype"] in PHENOTYPE_ENCODER: + # self_numerical.nodes[node]["phenotype"] = PHENOTYPE_ENCODER[data["phenotype"]] + + # for node, data in other_numerical.nodes(data=True): + # if data["phenotype"] in PHENOTYPE_ENCODER: + # other_numerical.nodes[node]["phenotype"] = PHENOTYPE_ENCODER[data["phenotype"]] + # time.sleep(10) # Simulate a long-running task + # node_matching = iso.categorical_node_match("phenotype", None) + # return iso.is_isomorphic(self_numerical, other_numerical, node_match=node_matching) + + # def run_with_timeout(func, timeout): + # result = [None] # Use a list to allow access in the inner function + # stop_event = threading.Event() # Create an event for signaling thread termination + + # def target(): + # # Check periodically if the stop_event has been set + # while not stop_event.is_set(): + # try: + # result[0] = func() # Set the result in the list + # break # Exit the loop if function completes + # except Exception as e: + # # You can handle any exceptions or set stop_event here if needed + # result[0] = None + # break + + # thread = threading.Thread(target=target) + # thread.start() + # thread.join(timeout) + + # if thread.is_alive(): + # print("Timeout exceeded, signaling the thread to stop.") + # stop_event.set() # Signal the thread to stop + + # # Optionally, wait a bit for it to clean up + # thread.join(5) # Allow some grace time for the thread to finish after signaling + + # if thread.is_alive(): + # print("Thread did not stop after signaling.") + # return None + + # return result[0] + + # # First try the original isomorphism check + # result = run_with_timeout(check_isomorphism, timeout) + # if result is not None: + # return result + + # # If timeout happens, try numerical version + # print(f"Timeout after {timeout} seconds in original isomorphism test. Trying numerical version...") + # result_numerical = run_with_timeout(check_isomorphism_numerical, timeout) + # if result_numerical is not None: + # return result_numerical + + # print(f"Timeout again in numerical isomorphism test. Returning True as fallback.") + # return True + + # with ThreadPoolExecutor() as executor: + # # First try the original isomorphism check + # future = executor.submit(check_isomorphism) + # try: + # result = future.result(timeout=timeout) + # return result # Return result if successful + # except TimeoutError: + # print( + # f"Timeout after {timeout} seconds in original isomorphism test. Trying numerical version..." + # ) + + # # Now try the numerical isomorphism check + # future_numerical = executor.submit(check_isomorphism_numerical) + # try: + # result_numerical = future_numerical.result(timeout=timeout) + # return result_numerical # Return result if successful + # except TimeoutError: + # print( + # f"Timeout again after {timeout} seconds in numerical isomorphism test. Returning False as fallback." + # ) + # return True # Return True if both checks fail, get a lower bound on actual performance... + + # def get_phenotypes_list(self): + # return [self.nodes[node]["phenotype"] for node in self.nodes()] + + # def get_cell_phenotype_from_idx(self, idx): + # return self.nodes[idx]["phenotype"] + + @property + def map_phenotype_to_color(self): + return { + "B": "c", + "T": "b", + "Epithelial": "k", + "Fibroblast": "#C4A484", # light brown + "Myofibroblast": "g", + "CD38+ Lymphocyte": "#FEE12B", # yellow (towards gold) + "Macrophages/Granulocytes": "C3", # "r", + "Marker": "0.9", # grey + "Endothelial": "0.75", # grey + } + + def set_pos(self, pos=None): + if self.get_pos(): + raise ValueError("Positions already set") + elif pos is None: + positions = nx.spring_layout(self) + else: + positions = pos + nx.set_node_attributes(self, positions, "pos") + + def get_pos(self): + return nx.get_node_attributes(self, "pos") + + def plot_graph( + self, + has_legend=True, + node_size=50, + save_path=None, + black_border=True, + no_edges=False, + fontsize=12, + verbose=True, + time=None, + ): + node_colors = [ + self.map_phenotype_to_color[phenotype] + for phenotype in nx.get_node_attributes(self, "phenotype").values() + ] + + # Positons + if not self.get_pos(): + self.set_pos() + positions = self.get_pos() + + # Plot graph + plt.figure() + nx.draw_networkx_nodes( + self, + # with_labels=False, + pos=positions, + node_size=node_size, + node_color=node_colors, + # font_weight=font_weight, + edgecolors="k" if black_border else None, + ) + if not no_edges: + nx.draw_networkx_edges( + self, + pos=positions, + edge_color="k", + width=1, + ) + + # Create a legend + if has_legend: + legend_labels = list(self.map_phenotype_to_color.keys()) + legend_handles = [ + plt.Line2D( + [0], + [0], + marker="o", + color="w", + markerfacecolor=color, + markersize=10, + label=label, + ) + for label, color in self.map_phenotype_to_color.items() + ] + plt.legend( + handles=legend_handles, + labels=legend_labels, + loc="upper center", + bbox_to_anchor=(0.5, 1.20), + ncol=len(legend_labels) / 3, + ) + + if time is not None: + plt.text( + 0.5, + 0.05, # place below the graph + f"t = {time:.2f}", + ha="center", + va="center", + transform=plt.gcf().transFigure, + fontsize=16, + ) + + plt.axis("off") # delete black square around + + if save_path is not None: + plt.savefig(save_path, bbox_inches="tight") + if verbose: + print(f"Saved graph plot to {save_path}") + plt.close() + else: + plt.show() + + def plot_graph_with_tls_edges( + self, + save_path=None, + has_legend=True, + fontsize=12, + ): + blur_color = "0.9" + node_colors = { + node_idx: ( + self.map_phenotype_to_color[phenotype] + if phenotype in ["B", "T"] + else "w" + ) + for node_idx, phenotype in nx.get_node_attributes(self, "phenotype").items() + } + + nodes_positions = nx.get_node_attributes(self, "pos") + if not nodes_positions: + nodes_positions = nx.spring_layout( + self, seed=0 + ) # needed for reproducibility + for color in set(node_colors.values()): + nodes_with_color = [ + node_idx + for node_idx, node_color in node_colors.items() + if node_color == color + ] + nx.draw_networkx_nodes( + self, + pos=nodes_positions, + nodelist=nodes_with_color, + node_color=color, + edgecolors=blur_color if color == "w" else "k", + node_size=100, + ) + + edge_types = [] + map_edge_type_to_color = { + "ignore": blur_color, + "alpha": "k", + "gamma_0": "#1f77b4", + "gamma_1": "#ff7f0e", + "gamma_2": "#2ca02c", + "gamma_3": "#d62728", + "gamma_4": "#9467bd", + "gamma_5": "#8c564b", + } + + for edge in self.edges: + edge_types.append(self.classify_TLS_edge(edge)) + edge_colors = [map_edge_type_to_color[edge_type] for edge_type in edge_types] + edge_widths = [2 if edge_type != "ignore" else 0.5 for edge_type in edge_types] + h_edges = nx.draw_networkx_edges( + self, + pos=nodes_positions, + edge_color=edge_colors, + width=edge_widths, + ) + + # # Legend + from matplotlib.lines import Line2D + + def make_line(clr, **kwargs): + return Line2D([], [], color=clr, linewidth=2, **kwargs) + + labels = [] + proxies = [] + for edge_type in [ + "alpha", + "gamma_0", + "gamma_1", + "gamma_2", + "gamma_3", + "gamma_4", + "gamma_5", + ]: + # get edge with that edge type + try: + edge_idx = edge_types.index(edge_type) + edge_color = edge_colors[edge_idx] + labels.append("$\\" + edge_type + "$") + proxies.append(make_line(edge_color)) + except: + continue # that type does not exists in this graph + + plt.rcParams.update( + { + "text.latex.preamble": r"\renewcommand{\seriesdefault}{b}\boldmath", # bold text and math in latex + "text.usetex": True, + "font.family": "Computer Modern Roman", + "font.size": fontsize, + } + ) + + plt.legend( + handles=proxies, + labels=labels, + loc="upper center", + bbox_to_anchor=(0.5, 1.20), + ncol=4, + ) + + plt.axis("off") # delete square around + + plt.savefig(save_path, bbox_inches="tight") + print(f"Saved graph plot to {save_path}") + plt.close() + + def classify_TLS_edge(self, edge): + allowed_cell_types = ["B", "T"] + + start_node, end_node = edge + start_phenotype = self.nodes[start_node]["phenotype"] + end_phenotype = self.nodes[end_node]["phenotype"] + + if ( + start_phenotype not in allowed_cell_types + or end_phenotype not in allowed_cell_types + ): + edge_type = "ignore" + + elif start_phenotype == end_phenotype: + edge_type = "alpha" + else: + b_cell = start_node if start_phenotype == "B" else end_node + num_of_b_neighbors = len( + [ + node + for node in self.neighbors(b_cell) + if self.nodes[node]["phenotype"] == "B" + ] + ) + edge_type = f"gamma_{num_of_b_neighbors}" + + return edge_type + + def compute_tls_features( + self, + a_max: int = 5, + min_num_gamma_edges: int = 0, + verbose: bool = True, + ): + """Compute TLS feature metric from https://arxiv.org/pdf/2310.06661.pdf. + + Args: + graph (nx.Graph): Graph to compute the TLS features. Should have a "phenotype" attribute with some nodes labeled as "B" and "T". + a_max (int, optional): Maximum a of k(a) to consider. Defaults to 5. + min_num_gamma_edges (int, optional): Minimum number of gamma edges to consider the + + Returns: + dict: Dictionary with the TLO features. + """ + + if self.is_directed(): + raise ValueError("Graph should be undirected.") + + graph_phenotypes = nx.get_node_attributes(self, "phenotype") + nodes_to_remove = [ + node + for node, phenotype in graph_phenotypes.items() + if phenotype != "B" and phenotype != "T" + ] + bt_subgraph = copy.deepcopy(self) + bt_subgraph.remove_nodes_from(nodes_to_remove) + total_num_edges = bt_subgraph.number_of_edges() + + # Get alpha and gamma edges count + num_edge_types_idxs = self.get_edges_idxs_by_tlo_type(a_max) + + # Compute TLO features + denominator = total_num_edges - num_edge_types_idxs["alpha"] + # If the number of gamma edges are too few, then the feature estimation + # is unreliable. + if denominator < min_num_gamma_edges: + tlo_dict = {f"k_{a}": None for a in range(a_max + 1)} + if verbose: + print("WARNING: too few gamma edges. TLO feature set to -1.") + else: + tlo_dict = {} + if denominator == 0: + tlo_dict.update({f"k_{a}": 0.0 for a in range(a_max + 1)}) + else: + k = 1.0 + for a in range(a_max + 1): + k -= num_edge_types_idxs[f"gamma_{a}"] / denominator + # Due to precision errors, sometimes the k computed is negative. To avoid + # this, we clip it to 0 in those cases. The rounding is performed to 4 + # decimal cases, as there is no meaning on the remaining decimal cases. + tlo_dict.update({f"k_{a}": max(0.0, round(k, 4))}) + + return tlo_dict + + def get_edges_idxs_by_tlo_type(self, a_max: int): + """Provided a graph, count + + Args: + graph (nx.Graph): _description_ + a_max (int): _description_ + + Returns: + _type_: _description_ + """ + + num_edges_by_type = {f"gamma_{a}": 0 for a in range(a_max + 1)} + num_edges_by_type["alpha"] = 0 + + for edge in self.edges: + edge_type = self.classify_TLS_edge(edge) + if edge_type in num_edges_by_type: + num_edges_by_type[edge_type] += 1 + + return num_edges_by_type diff --git a/CupOFMoCA-PROTAC/src/defog/src/datasets/tu_dataset.py b/CupOFMoCA-PROTAC/src/defog/src/datasets/tu_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..68f66dc231677a41358fe0821a9a4a417a567c44 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/datasets/tu_dataset.py @@ -0,0 +1,276 @@ +import os +import pathlib +import os.path as osp +from typing import Callable, List, Optional + +import numpy as np +import torch.nn.functional as F +import torch +from torch.utils.data import random_split +import torch_geometric.utils +from torch_geometric.io import fs, read_tu_data +from torch_geometric.utils import remove_self_loops +from torch_geometric.data import Data, InMemoryDataset, download_url +from hydra.utils import get_original_cwd + +from utils import PlaceHolder +from datasets.abstract_dataset import ( + AbstractDataModule, + AbstractDatasetInfos, +) +from datasets.dataset_utils import ( + load_pickle, + save_pickle, + Statistics, + to_list, + RemoveYTransform, +) + + +class ProteinDataset(InMemoryDataset): + """ + Implementation based on https://github.com/KarolisMart/SPECTRE/blob/main/data.py + """ + + def __init__( + self, + split, + root, + transform=None, + pre_transform=None, + pre_filter=None, + ): + self.dataset_name = "protein" + root = root + + self.split = split + if self.split == "train": + self.file_idx = 0 + elif self.split == "val": + self.file_idx = 1 + else: + self.file_idx = 2 + + super().__init__(root, transform, pre_transform, pre_filter) + self.data, self.slices = torch.load(self.processed_paths[0]) + + @property + def raw_file_names(self): + return ["train_indices.pt", "val_indices.pt", "test_indices.pt"] + + @property + def split_file_name(self): + return ["train.pt", "val.pt", "test.pt"] + + @property + def split_paths(self): + r"""The absolute filepaths that must be present in order to skip + splitting.""" + files = to_list(self.split_file_name) + return [osp.join(self.raw_dir, f) for f in files] + + @property + def processed_file_names(self): + if self.split == "train": + return [ + f"train.pt", + f"train_n.pickle", + f"train_node_types.npy", + f"train_bond_types.npy", + ] + elif self.split == "val": + return [ + f"val.pt", + f"val_n.pickle", + f"val_node_types.npy", + f"val_bond_types.npy", + ] + else: + return [ + f"test.pt", + f"test_n.pickle", + f"test_node_types.npy", + f"test_bond_types.npy", + ] + + def download(self): + """ + Download raw files. + """ + raw_url = "https://raw.githubusercontent.com/KarolisMart/SPECTRE/main/data/DD" + for name in [ + "DD_A.txt", + "DD_graph_indicator.txt", + "DD_graph_labels.txt", + "DD_node_labels.txt", + ]: + download_url(f"{raw_url}/{name}", self.raw_dir) + + # read + path = os.path.join(self.root, "raw") + data_graph_indicator = np.loadtxt( + os.path.join(path, "DD_graph_indicator.txt"), delimiter="," + ).astype(int) + + # split data + g_cpu = torch.Generator() + g_cpu.manual_seed(1234) + + min_num_nodes = 100 + max_num_nodes = 500 + available_graphs = [] + for idx in np.arange(1, data_graph_indicator.max() + 1): + node_idx = data_graph_indicator == idx + if node_idx.sum() >= min_num_nodes and node_idx.sum() <= max_num_nodes: + available_graphs.append(idx) + available_graphs = torch.Tensor(available_graphs) + + self.num_graphs = len(available_graphs) + test_len = int(round(self.num_graphs * 0.2)) + train_len = int(round((self.num_graphs - test_len) * 0.8)) + val_len = self.num_graphs - train_len - test_len + + train_indices, val_indices, test_indices = random_split( + available_graphs, + [train_len, val_len, test_len], + generator=torch.Generator().manual_seed(1234), + ) + print(f"Dataset sizes: train {train_len}, val {val_len}, test {test_len}") + + print(f"Train indices: {train_indices}") + print(f"Val indices: {val_indices}") + print(f"Test indices: {test_indices}") + + torch.save(train_indices, self.raw_paths[0]) + torch.save(val_indices, self.raw_paths[1]) + torch.save(test_indices, self.raw_paths[2]) + + def process(self): + indices = torch.load( + os.path.join(self.raw_dir, "{}_indices.pt".format(self.split)) + ) + data_adj = ( + torch.Tensor( + np.loadtxt(os.path.join(self.raw_dir, "DD_A.txt"), delimiter=",") + ).long() + - 1 + ) + data_node_label = ( + torch.Tensor( + np.loadtxt( + os.path.join(self.raw_dir, "DD_node_labels.txt"), delimiter="," + ) + ).long() + - 1 + ) + data_graph_indicator = torch.Tensor( + np.loadtxt( + os.path.join(self.raw_dir, "DD_graph_indicator.txt"), delimiter="," + ) + ).long() + data_graph_types = ( + torch.Tensor( + np.loadtxt( + os.path.join(self.raw_dir, "DD_graph_labels.txt"), delimiter="," + ) + ).long() + - 1 + ) + data_list = [] + + # get information + self.num_node_type = data_node_label.max() + 1 + self.num_edge_type = 2 + self.num_graph_type = data_graph_types.max() + 1 + print(f"Number of node types: {self.num_node_type}") + print(f"Number of edge types: {self.num_edge_type}") + print(f"Number of graph types: {self.num_graph_type}") + + for idx in indices: + offset = torch.where(data_graph_indicator == idx)[0].min() + node_idx = data_graph_indicator == idx + # perm = torch.randperm(node_idx.sum()).long() + # reverse_perm = torch.sort(perm)[1] + # nodes = data_node_label[node_idx][perm].long() + # edge_idx = node_idx[data_adj[:, 0]] + # edge_index = data_adj[edge_idx] - offset + # edge_index[:, 0] = reverse_perm[edge_index[:, 0]] + # edge_index[:, 1] = reverse_perm[edge_index[:, 1]] + # nodes = data_node_label[node_idx].float() + nodes = torch.ones(len(data_node_label[node_idx]), 1).float() + edge_idx = node_idx[data_adj[:, 0]] + edge_index = data_adj[edge_idx] - offset + edge_attr = torch.ones_like(edge_index[:, 0]).float() + edge_index, edge_attr = remove_self_loops(edge_index.T, edge_attr) + data = torch_geometric.data.Data( + x=nodes, + edge_index=edge_index, + edge_attr=edge_attr.unsqueeze(-1), + n_nodes=nodes.shape[0], + ) + + if self.pre_filter is not None and not self.pre_filter(data): + continue + if self.pre_transform is not None: + data = self.pre_transform(data) + + data_list.append(data) + + torch.save(self.collate(data_list), self.processed_paths[0]) + + +class ProteinDataModule(AbstractDataModule): + def __init__(self, cfg): + self.cfg = cfg + self.dataset_name = self.cfg.dataset.name + self.datadir = cfg.dataset.datadir + base_path = pathlib.Path(get_original_cwd()).parents[0] + root_path = os.path.join(base_path, cfg.dataset.datadir) + transform = RemoveYTransform() + + datasets = { + "train": ProteinDataset( + root=root_path, + transform=transform, + split="train", + ), + "val": ProteinDataset( + root=root_path, + transform=transform, + split="val", + ), + "test": ProteinDataset( + root=root_path, + transform=transform, + split="test", + ), + } + + super().__init__(cfg, datasets) + self.inner = self.train_dataset + + +class ProteinInfos(AbstractDatasetInfos): + def __init__(self, datamodule): + self.is_molecular = False + self.spectre = True + self.use_charge = False + # self.datamodule = datamodule + self.dataset_name = datamodule.inner.dataset_name + self.n_nodes = datamodule.node_counts() + self.node_types = datamodule.node_types() + self.edge_types = datamodule.edge_counts() + super().complete_infos(self.n_nodes, self.node_types) + + def to_one_hot(self, data): + """ + call in the beginning of data + get the one_hot encoding for a charge beginning from -1 + """ + data.charge = data.x.new_zeros((*data.x.shape[:-1], 0)) + data.x = F.one_hot(data.x, num_classes=self.num_node_types).float() + data.edge_attr = F.one_hot( + data.edge_attr, num_classes=self.num_edge_types + ).float() + + return data diff --git a/CupOFMoCA-PROTAC/src/defog/src/datasets/tu_dataset_origin.py b/CupOFMoCA-PROTAC/src/defog/src/datasets/tu_dataset_origin.py new file mode 100644 index 0000000000000000000000000000000000000000..07df7d7b930106ff281e6115f9c790cfe206a984 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/datasets/tu_dataset_origin.py @@ -0,0 +1,249 @@ +import os +import pathlib +import os.path as osp +from typing import Callable, List, Optional + +import numpy as np +import torch.nn.functional as F +import torch +from torch.utils.data import random_split +import torch_geometric.utils +from torch_geometric.io import fs, read_tu_data +from torch_geometric.utils import remove_self_loops +from torch_geometric.data import Data, InMemoryDataset, download_url +from hydra.utils import get_original_cwd + +from utils import PlaceHolder +from datasets.abstract_dataset import ( + AbstractDataModule, + AbstractDatasetInfos, +) +from datasets.dataset_utils import ( + load_pickle, + save_pickle, + Statistics, + to_list, + RemoveYTransform, +) + + +class TUDataset(InMemoryDataset): + r"""A variety of graph kernel benchmark datasets, *.e.g.*, + :obj:`"IMDB-BINARY"`, :obj:`"REDDIT-BINARY"` or :obj:`"PROTEINS"`, + collected from the `TU Dortmund University + `_. + In addition, this dataset wrapper provides `cleaned dataset versions + `_ as motivated by the + `"Understanding Isomorphism Bias in Graph Data Sets" + `_ paper, containing only non-isomorphic + graphs. + + .. note:: + Some datasets may not come with any node labels. + You can then either make use of the argument :obj:`use_node_attr` + to load additional continuous node attributes (if present) or provide + synthetic node features using transforms such as + :class:`torch_geometric.transforms.Constant` or + :class:`torch_geometric.transforms.OneHotDegree`. + + Args: + root (str): Root directory where the dataset should be saved. + name (str): The `name + `_ of the + dataset. + transform (callable, optional): A function/transform that takes in an + :obj:`torch_geometric.data.Data` object and returns a transformed + version. The data object will be transformed before every access. + (default: :obj:`None`) + pre_transform (callable, optional): A function/transform that takes in + an :obj:`torch_geometric.data.Data` object and returns a + transformed version. The data object will be transformed before + being saved to disk. (default: :obj:`None`) + pre_filter (callable, optional): A function that takes in an + :obj:`torch_geometric.data.Data` object and returns a boolean + value, indicating whether the data object should be included in the + final dataset. (default: :obj:`None`) + force_reload (bool, optional): Whether to re-process the dataset. + (default: :obj:`False`) + use_node_attr (bool, optional): If :obj:`True`, the dataset will + contain additional continuous node attributes (if present). + (default: :obj:`False`) + use_edge_attr (bool, optional): If :obj:`True`, the dataset will + contain additional continuous edge attributes (if present). + (default: :obj:`False`) + cleaned (bool, optional): If :obj:`True`, the dataset will + contain only non-isomorphic graphs. (default: :obj:`False`) + + **STATS:** + + .. list-table:: + :widths: 20 10 10 10 10 10 + :header-rows: 1 + + * - Name + - #graphs + - #nodes + - #edges + - #features + - #classes + * - MUTAG + - 188 + - ~17.9 + - ~39.6 + - 7 + - 2 + * - ENZYMES + - 600 + - ~32.6 + - ~124.3 + - 3 + - 6 + * - PROTEINS + - 1,113 + - ~39.1 + - ~145.6 + - 3 + - 2 + * - COLLAB + - 5,000 + - ~74.5 + - ~4914.4 + - 0 + - 3 + * - IMDB-BINARY + - 1,000 + - ~19.8 + - ~193.1 + - 0 + - 2 + * - REDDIT-BINARY + - 2,000 + - ~429.6 + - ~995.5 + - 0 + - 2 + * - ... + - + - + - + - + - + """ + + url = "https://www.chrsmrrs.com/graphkerneldatasets" + cleaned_url = ( + "https://raw.githubusercontent.com/nd7141/" "graph_datasets/master/datasets" + ) + + def __init__( + self, + root: str, + name: str, + transform: Optional[Callable] = None, + pre_transform: Optional[Callable] = None, + pre_filter: Optional[Callable] = None, + force_reload: bool = False, + use_node_attr: bool = False, + use_edge_attr: bool = False, + cleaned: bool = False, + ) -> None: + self.name = name + self.cleaned = cleaned + super().__init__( + root, transform, pre_transform, pre_filter, force_reload=force_reload + ) + + out = fs.torch_load(self.processed_paths[0]) + if not isinstance(out, tuple) or len(out) < 3: + raise RuntimeError( + "The 'data' object was created by an older version of PyG. " + "If this error occurred while loading an already existing " + "dataset, remove the 'processed/' directory in the dataset's " + "root folder and try again." + ) + assert len(out) == 3 or len(out) == 4 + + if len(out) == 3: # Backward compatibility. + data, self.slices, self.sizes = out + data_cls = Data + else: + data, self.slices, self.sizes, data_cls = out + + if not isinstance(data, dict): # Backward compatibility. + self.data = data + else: + self.data = data_cls.from_dict(data) + + assert isinstance(self._data, Data) + if self._data.x is not None and not use_node_attr: + num_node_attributes = self.num_node_attributes + self._data.x = self._data.x[:, num_node_attributes:] + if self._data.edge_attr is not None and not use_edge_attr: + num_edge_attrs = self.num_edge_attributes + self._data.edge_attr = self._data.edge_attr[:, num_edge_attrs:] + + @property + def raw_dir(self) -> str: + name = f'raw{"_cleaned" if self.cleaned else ""}' + return osp.join(self.root, self.name, name) + + @property + def processed_dir(self) -> str: + name = f'processed{"_cleaned" if self.cleaned else ""}' + return osp.join(self.root, self.name, name) + + @property + def num_node_labels(self) -> int: + return self.sizes["num_node_labels"] + + @property + def num_node_attributes(self) -> int: + return self.sizes["num_node_attributes"] + + @property + def num_edge_labels(self) -> int: + return self.sizes["num_edge_labels"] + + @property + def num_edge_attributes(self) -> int: + return self.sizes["num_edge_attributes"] + + @property + def raw_file_names(self) -> List[str]: + names = ["A", "graph_indicator"] + return [f"{self.name}_{name}.txt" for name in names] + + @property + def processed_file_names(self) -> str: + return "data.pt" + + def download(self) -> None: + url = self.cleaned_url if self.cleaned else self.url + fs.cp(f"{url}/{self.name}.zip", self.raw_dir, extract=True) + for filename in fs.ls(osp.join(self.raw_dir, self.name)): + fs.mv(filename, osp.join(self.raw_dir, osp.basename(filename))) + fs.rm(osp.join(self.raw_dir, self.name)) + + def process(self) -> None: + self.data, self.slices, sizes = read_tu_data(self.raw_dir, self.name) + + if self.pre_filter is not None or self.pre_transform is not None: + data_list = [self.get(idx) for idx in range(len(self))] + + if self.pre_filter is not None: + data_list = [d for d in data_list if self.pre_filter(d)] + + if self.pre_transform is not None: + data_list = [self.pre_transform(d) for d in data_list] + + self.data, self.slices = self.collate(data_list) + self._data_list = None # Reset cache. + + assert isinstance(self._data, Data) + fs.torch_save( + (self._data.to_dict(), self.slices, sizes, self._data.__class__), + self.processed_paths[0], + ) + + def __repr__(self) -> str: + return f"{self.name}({len(self)})" diff --git a/CupOFMoCA-PROTAC/src/defog/src/datasets/zinc_dataset.py b/CupOFMoCA-PROTAC/src/defog/src/datasets/zinc_dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..8c4310ea34eaaa2dda6eefb9992ab7a38394c58c --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/datasets/zinc_dataset.py @@ -0,0 +1,519 @@ +import os +import os.path as osp +import pathlib +from typing import Any, Sequence, Callable, List, Optional + +import torch +import torch.nn.functional as F +# from torch_geometric.io import fs + +import pickle +from rdkit import Chem, RDLogger +from rdkit.Chem.rdchem import BondType as BT +from tqdm import tqdm +import numpy as np +import pandas as pd +from torch_geometric.data import Data, InMemoryDataset, download_url, extract_zip +from torch_geometric.utils import subgraph + +import src.utils as utils +from src.datasets.abstract_dataset import MolecularDataModule, AbstractDatasetInfos +from src.analysis.rdkit_functions import mol2smiles, build_molecule_with_partial_charges +from src.analysis.rdkit_functions import compute_molecular_metrics + + +def files_exist(files) -> bool: + # NOTE: We return `False` in case `files` is empty, leading to a + # re-processing of files on every instantiation. + return len(files) != 0 and all([osp.exists(f) for f in files]) + + +def to_list(value: Any) -> Sequence: + if isinstance(value, Sequence) and not isinstance(value, str): + return value + else: + return [value] + + +class RemoveYTransform: + def __call__(self, data, return_y=False): + if return_y: + return torch.zeros((1, 0), dtype=torch.float) + data.y = torch.zeros((1, 0), dtype=torch.float) + return data + + +class SelectMuTransform: + def __call__(self, data, return_y=False): + if return_y: + return data.y[..., 3].unsqueeze(1) + data.y = data.y[..., 3].unsqueeze(1) + return data + + +class SelectHOMOTransform: + def __call__(self, data, return_y=False): + if return_y: + return data.y[..., 5].unsqueeze(1) + data.y = data.y[..., 5].unsqueeze(1) + return data + + +class SelectBothTransform: + def __call__(self, data, return_y=False): + if return_y: + return torch.hstack([data.y[..., 3], data.y[..., 5]]).unsqueeze(0) + data.y = torch.hstack([data.y[..., 3], data.y[..., 5]]).unsqueeze(0) + return data + + +class ZINCDataset(InMemoryDataset): + csv_url = "https://raw.githubusercontent.com/harryjo97/GruM/master/GruM_2D/data/zinc250k.csv" + val_index_url = "https://raw.githubusercontent.com/harryjo97/GruM/master/GruM_2D/data/valid_idx_zinc250k.json" + + url = 'https://www.dropbox.com/s/feo9qle74kg48gy/molecules.zip?dl=1' + split_url = ('https://raw.githubusercontent.com/graphdeeplearning/' + 'benchmarking-gnns/master/data/molecules/{}.index') + + def __init__( + self, + root: str, + subset: bool = False, + split: str = 'train', + remove_h: bool = True, + aromatic: bool = False, + transform=None, + pre_transform=None, + pre_filter=None, + force_reload: bool = False, + ) -> None: + self.subset = subset + assert split in ['train', 'val', 'test'] + self.remove_h = remove_h + super().__init__(root, transform, pre_transform, pre_filter) + path = osp.join(self.processed_dir, f'{split}.pt') + + if split == "train": + self.file_idx = 0 + elif split == "val": + self.file_idx = 1 + else: + self.file_idx = 2 + self.data, self.slices = torch.load(self.processed_paths[self.file_idx]) + + @property + def raw_file_names(self): + return [ + 'train.pickle', 'val.pickle', 'test.pickle', 'train.index', + 'val.index', 'test.index' + ] + + @property + def processed_dir(self): + name = 'subset' if self.subset else 'full' + return osp.join(self.root, name, 'processed') + + @property + def processed_file_names(self): + return ['train.pt', 'val.pt', 'test.pt'] + + def download(self): + download_url(self.csv_url, self.root) + download_url(self.val_index_url, self.root) + + path = download_url(self.url, self.root) + extract_zip(path, self.root) + os.rename(osp.join(self.root, 'molecules'), self.raw_dir) + os.unlink(path) + + for split in ['train', 'val', 'test']: + download_url(self.split_url.format(split), self.raw_dir) + + def save_smiles(self): + # Load the full dataset from CSV. + smiles_df = pd.read_csv(osp.join(self.root, 'zinc250k.csv')) + + # Load the valid indices from JSON. + valid_indices = pd.read_json(osp.join(self.root, 'valid_idx_zinc250k.json'))[0].tolist() + + # Loop over the splits: train, val, and test. + for split in ['train', 'val', 'test']: + # For 'val' and 'test', use the valid indices. + if split in ['val', 'test']: + indices = valid_indices + else: + # For training, use all indices that are not in valid_indices. + indices = [i for i in range(len(smiles_df)) if i not in valid_indices] + + # Extract SMILES strings for the given indices. + split_smiles = [smiles_df.iloc[idx]['smiles'] for idx in range(len(indices))] + + # Build the output CSV file name and path. + smiles_file_name = f"{split}_smiles_origin.csv" + smiles_path = osp.join(self.root, smiles_file_name) # or use a specific directory if needed + + # save the SMILES strings to a CSV file. + pd.DataFrame({'smiles': split_smiles}).to_csv(smiles_path, index=False) + + def process(self): + smiles = pd.read_csv(osp.join(self.root, 'zinc250k.csv')) + types = {'C': 0, 'N': 1, 'O': 2, 'F': 3, 'P': 4, 'S': 5, 'Cl': 6, 'Br': 7, 'I': 8} + bonds = {BT.SINGLE: 0, BT.DOUBLE: 1, BT.TRIPLE: 2} + + for split in ['train', 'val', 'test']: + val_indices = pd.read_json(osp.join(self.root, 'valid_idx_zinc250k.json'))[0].tolist() + if split == 'val' or split == 'test': + indices = val_indices + else: + indices = [] + for i in range(len(smiles)): + if i not in val_indices: + indices.append(i) + + print(f'Processing {split} dataset with {len(indices)} molecules') + + pbar = tqdm(total=len(indices)) + pbar.set_description(f'Processing {split} dataset') + + data_list = [] + for idx in indices: + smile = smiles.iloc[idx]['smiles'] + + mol = Chem.MolFromSmiles(smile, sanitize=False) + + # Remove hydrogen atoms if they are present + mol = Chem.RemoveHs(mol) + + # Kekulize the molecule: convert aromatic bonds to alternating single and double bonds + # The 'clearAromaticFlags=True' option ensures that aromatic flags are removed after kekulization + Chem.Kekulize(mol, clearAromaticFlags=True) + + N = mol.GetNumAtoms() + + type_idx = [] + for atom in mol.GetAtoms(): + type_idx.append(types[atom.GetSymbol()]) + + row, col, edge_type = [], [], [] + for bond in mol.GetBonds(): + start, end = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() + row += [start, end] + col += [end, start] + edge_type += 2 * [bonds[bond.GetBondType()] + 1] + + edge_index = torch.tensor([row, col], dtype=torch.long) + edge_type = torch.tensor(edge_type, dtype=torch.long) + edge_attr = F.one_hot(edge_type, num_classes=len(bonds) + 1).to(torch.float) + + perm = (edge_index[0] * N + edge_index[1]).argsort() + edge_index = edge_index[:, perm] + edge_attr = edge_attr[perm] + + x = F.one_hot(torch.tensor(type_idx), num_classes=len(types)).float() + y = torch.zeros(size=(1, 0), dtype=torch.float) + + data = Data(x=x, edge_index=edge_index, edge_attr=edge_attr, y=y, idx=i) + + if self.pre_filter is not None and not self.pre_filter(data): + continue + if self.pre_transform is not None: + data = self.pre_transform(data) + + data_list.append(data) + pbar.update(1) + + pbar.close() + + torch.save(self.collate(data_list), osp.join(self.processed_dir, f'{split}.pt')) + + +class ZINCDataModule(MolecularDataModule): + def __init__(self, cfg): + self.datadir = cfg.dataset.datadir + self.remove_h = cfg.dataset.remove_h + self.aromatic = cfg.dataset.aromatic + + target = getattr(cfg.general, "target", None) + regressor = getattr(cfg.general, "conditional", None) + if regressor and target == "mu": + transform = SelectMuTransform() + elif regressor and target == "homo": + transform = SelectHOMOTransform() + elif regressor and target == "both": + transform = SelectBothTransform() + else: + transform = RemoveYTransform() + + base_path = pathlib.Path(os.path.realpath(__file__)).parents[2] + root_path = os.path.join(base_path, self.datadir) + datasets = { + "train": ZINCDataset( + split="train", + root=root_path, + remove_h=cfg.dataset.remove_h, + aromatic=cfg.dataset.aromatic, + transform=transform, + ), + "val": ZINCDataset( + split="val", + root=root_path, + remove_h=cfg.dataset.remove_h, + aromatic=cfg.dataset.aromatic, + transform=transform, + ), + "test": ZINCDataset( + split="test", + root=root_path, + remove_h=cfg.dataset.remove_h, + aromatic=cfg.dataset.aromatic, + transform=transform, + ), + } + self.test_labels = transform(datasets["test"].data, return_y=True) + + + train_len = len(datasets["train"].data.idx) + val_len = len(datasets["val"].data.idx) + test_len = len(datasets["test"].data.idx) + print(f"Dataset sizes: train {train_len}, val {val_len}, test {test_len}") + super().__init__(cfg, datasets) + + +class ZINCinfos(AbstractDatasetInfos): + def __init__(self, datamodule, cfg, recompute_statistics=False): + self.remove_h = cfg.dataset.remove_h + self.aromatic = cfg.dataset.aromatic + self.need_to_strip = ( + False # to indicate whether we need to ignore one output from the model + ) + self.compute_fcd = cfg.dataset.compute_fcd + + self.name = "zinc" + if self.remove_h: + # Atom encoder/decoder + self.atom_encoder = {'C': 0, 'N': 1, 'O': 2, 'F': 3, 'P': 4, 'S': 5, 'Cl': 6, 'Br': 7, 'I': 8} + self.atom_decoder = ['C', 'N', 'O', 'F', 'P', 'S', 'Cl', 'Br', 'I'] + + self.num_atom_types = 9 + + # Valencies based on chemistry rules for ZINC atoms + self.valencies = [4, 3, 2, 1, 5, 6, 1, 1, 1] + + # Approximate atomic weights (standard values) + self.atom_weights = { + 0: 12, # C + 1: 14, # N + 2: 16, # O + 3: 19, # F + 4: 30, # P + 5: 32., # S + 6: 35.5, # Cl + 7: 78, # Br + 8: 127 # I + } + + self.max_n_nodes = 38 # typical upper bound from ZINC250k + self.max_weight = 500 # standard upper bound for ZINC molecules + + self.n_nodes = torch.tensor( + [0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 1.3359e-05, 2.2265e-05, 5.7889e-05, 2.9835e-04, 7.9263e-04, 2.9123e-03, + 4.6890e-03, 7.1515e-03, 1.1275e-02, 1.7117e-02, 2.5360e-02, 3.5014e-02, + 4.6707e-02, 5.8178e-02, 7.0829e-02, 8.1472e-02, 7.4922e-02, 8.4384e-02, + 9.3099e-02, 9.1451e-02, 7.7175e-02, 6.3397e-02, 4.0331e-02, 3.1131e-02, + 2.4394e-02, 1.9237e-02, 1.5029e-02, 1.0362e-02, 6.9155e-03, 4.1190e-03, + 1.5942e-03, 5.6108e-04, 8.9060e-06 + ] + ) + self.node_types = torch.tensor([ + 7.3678e-01, 1.2211e-01, 9.9746e-02, + 1.3745e-02, 2.4428e-05, 1.7806e-02, + 7.4231e-03, 2.2057e-03, 1.5522e-04]) + self.edge_types = torch.tensor([9.0658e-01, 6.9411e-02, 2.3771e-02, 2.3480e-04]) + self.valency_distribution = torch.tensor( + [0.0000e+00, 1.1364e-01, 3.0431e-01, 3.5063e-01, 2.2655e-01, 2.2697e-05, + 4.8356e-03, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00, + 0.0000e+00, 0.0000e+00, 0.0000e+00, 0.0000e+00] + ) + + super().complete_infos(n_nodes=self.n_nodes, node_types=self.node_types) + + if recompute_statistics: + np.set_printoptions(suppress=True, precision=5) + self.n_nodes = datamodule.node_counts() + print("Distribution of number of nodes", self.n_nodes) + np.savetxt("n_counts.txt", self.n_nodes.numpy()) + self.node_types = datamodule.node_types() # There are no node types + print("Distribution of node types", self.node_types) + np.savetxt("atom_types.txt", self.node_types.numpy()) + + self.edge_types = datamodule.edge_counts() + print("Distribution of edge types", self.edge_types) + np.savetxt("edge_types.txt", self.edge_types.numpy()) + + valencies = datamodule.valency_count(self.max_n_nodes, zinc=True) + print("Distribution of the valencies", valencies) + np.savetxt("valencies.txt", valencies.numpy()) + self.valency_distribution = valencies + assert False + + +def get_smiles(cfg, datamodule, dataset_infos, evaluate_datasets=False): + + return { + "train": get_loader_smiles( + cfg, + datamodule.train_dataloader(), + dataset_infos, + "train", + evaluate_dataset=evaluate_datasets, + ), + "val": get_loader_smiles( + cfg, + datamodule.val_dataloader(), + dataset_infos, + "val", + evaluate_dataset=evaluate_datasets, + ), + "test": get_loader_smiles( + cfg, + datamodule.test_dataloader(), + dataset_infos, + "test", + evaluate_dataset=evaluate_datasets, + ), + } + + +def get_loader_smiles( + cfg, + dataloader, + dataset_infos, + split_key, + evaluate_dataset=False, +): + datadir = cfg.dataset.datadir + remove_h = cfg.dataset.remove_h + atom_decoder = dataset_infos.atom_decoder + root_dir = pathlib.Path(os.path.realpath(__file__)).parents[2] + smiles_file_name = ( + f"{split_key}_smiles_no_h.npy" if remove_h else f"{split_key}_smiles_h.npy" + ) + smiles_path = os.path.join(root_dir, datadir, smiles_file_name) + if os.path.exists(smiles_path): + print(f"Dataset {split_key} smiles were found.") + smiles = np.load(smiles_path).tolist() + else: + print(f"Computing dataset {split_key} smiles...") + smiles = compute_zinc_smiles(atom_decoder, dataloader, remove_h) + np.save(smiles_path, np.array(smiles)) + + if evaluate_dataset: + # Convert loader to molecules + assert ( + dataset_infos is not None + ), "If wanting to evaluate dataset, need to pass dataset_infos" + all_molecules = [] + for i, data in enumerate(dataloader): + dense_data, node_mask = utils.to_dense( + data.x, data.edge_index, data.edge_attr, data.batch + ) + dense_data = dense_data.mask(node_mask, collapse=True) + X, E = dense_data.X, dense_data.E + + for k in range(X.size(0)): + n = int(torch.sum((X != -1)[k, :])) + atom_types = X[k, :n].cpu() + edge_types = E[k, :n, :n].cpu() + all_molecules.append([atom_types, edge_types]) + + print( + "Evaluating the dataset -- number of molecules to evaluate", + len(all_molecules), + ) + # load train smiles + train_smiles_file_name = ( + f"train_smiles_no_h.npy" if remove_h else f"train_smiles_h.npy" + ) + train_smiles_path = os.path.join(root_dir, datadir, train_smiles_file_name) + train_smiles = np.load(train_smiles_path) + # get evaluation and output + metrics = compute_molecular_metrics( + molecule_list=all_molecules, + train_smiles=train_smiles, + dataset_info=dataset_infos, + ) + print(metrics[0]) + + return smiles + + +def compute_zinc_smiles(atom_decoder, train_dataloader, remove_h): + """ + :param dataset_name: zinc or zinc_second_half + :return: + """ + print(f"\tConverting ZINC dataset to SMILES for remove_h={remove_h}...") + + mols_smiles = [] + len_train = len(train_dataloader) + invalid = 0 + disconnected = 0 + for i, data in enumerate(train_dataloader): + dense_data, node_mask = utils.to_dense( + data.x, data.edge_index, data.edge_attr, data.batch + ) + dense_data = dense_data.mask(node_mask, collapse=True) + X, E = dense_data.X, dense_data.E + + n_nodes = [int(torch.sum((X != -1)[j, :])) for j in range(X.size(0))] + + molecule_list = [] + for k in range(X.size(0)): + n = n_nodes[k] + atom_types = X[k, :n].cpu() + edge_types = E[k, :n, :n].cpu() + molecule_list.append([atom_types, edge_types]) + + for l, molecule in enumerate(molecule_list): + mol = build_molecule_with_partial_charges( + molecule[0], molecule[1], atom_decoder + ) + smile = mol2smiles(mol) + if smile is not None: + mols_smiles.append(smile) + mol_frags = Chem.rdmolops.GetMolFrags( + mol, asMols=True, sanitizeFrags=True + ) + if len(mol_frags) > 1: + print("Disconnected molecule", mol, mol_frags) + disconnected += 1 + else: + print("Invalid molecule obtained.") + invalid += 1 + + if i % 1000 == 0: + print( + "\tConverting ZINC dataset to SMILES {0:.2%}".format( + float(i) / len_train + ) + ) + print("Number of invalid molecules", invalid) + print("Number of disconnected molecules", disconnected) + return mols_smiles diff --git a/CupOFMoCA-PROTAC/src/defog/src/flow_matching/flow_matching_utils.py b/CupOFMoCA-PROTAC/src/defog/src/flow_matching/flow_matching_utils.py new file mode 100644 index 0000000000000000000000000000000000000000..75e7fa947b55ed87ec79ae2dc2fc1c3290750c34 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/flow_matching/flow_matching_utils.py @@ -0,0 +1,94 @@ +import torch +from torch.nn import functional as F +from torch.distributions.categorical import Categorical +import numpy as np +import math + +from utils import PlaceHolder + + +def assert_correctly_masked(variable, node_mask): + assert ( + variable * (1 - node_mask.long()) + ).abs().max().item() < 1e-4, "Variables not masked properly." + + +def sample_discrete_feature_noise(limit_dist, node_mask): + """Sample from the limit distribution of the diffusion process""" + bs, n_max = node_mask.shape + x_limit = limit_dist.X[None, None, :].expand(bs, n_max, -1) + e_limit = limit_dist.E[None, None, None, :].expand(bs, n_max, n_max, -1) + y_limit = limit_dist.y[None, :].expand(bs, -1) + U_X = ( + x_limit.flatten(end_dim=-2).multinomial(1, replacement=True).reshape(bs, n_max) + ) + U_E = ( + e_limit.flatten(end_dim=-2) + .multinomial(1, replacement=True) + .reshape(bs, n_max, n_max) + ) + U_y = torch.empty((bs, 0)) + + long_mask = node_mask.long() + U_X = U_X.type_as(long_mask) + U_E = U_E.type_as(long_mask) + U_y = U_y.type_as(long_mask) + + U_X = F.one_hot(U_X, num_classes=x_limit.shape[-1]).float() + U_E = F.one_hot(U_E, num_classes=e_limit.shape[-1]).float() + + # Get upper triangular part of edge noise, without main diagonal + upper_triangular_mask = torch.zeros_like(U_E) + indices = torch.triu_indices(row=U_E.size(1), col=U_E.size(2), offset=1) + upper_triangular_mask[:, indices[0], indices[1], :] = 1 + + U_E = U_E * upper_triangular_mask + U_E = U_E + torch.transpose(U_E, 1, 2) + + assert (U_E == torch.transpose(U_E, 1, 2)).all() + + return PlaceHolder(X=U_X, E=U_E, y=U_y).mask(node_mask) + + +def sample_discrete_features(probX, probE, node_mask, mask=False): + """Sample features from multinomial distribution with given probabilities (probX, probE, proby) + :param probX: bs, n, dx_out node features + :param probE: bs, n, n, de_out edge features + :param proby: bs, dy_out global features. + """ + bs, n, _ = probX.shape + # Noise X + # The masked rows should define probability distributions as well + probX[~node_mask] = 1 / probX.shape[-1] + + # Flatten the probability tensor to sample with multinomial + probX = probX.reshape(bs * n, -1) # (bs * n, dx_out) + + # Sample X + X_t = probX.multinomial(1, replacement=True) # (bs * n, 1) + # X_t = Categorical(probs=probX).sample() # (bs * n, 1) + X_t = X_t.reshape(bs, n) # (bs, n) + + # Noise E + # The masked rows should define probability distributions as well + inverse_edge_mask = ~(node_mask.unsqueeze(1) * node_mask.unsqueeze(2)) + diag_mask = torch.eye(n).unsqueeze(0).expand(bs, -1, -1) + + probE[inverse_edge_mask] = 1 / probE.shape[-1] + probE[diag_mask.bool()] = 1 / probE.shape[-1] + + probE = probE.reshape(bs * n * n, -1) # (bs * n * n, de_out) + + # Sample E + E_t = probE.multinomial(1, replacement=True).reshape(bs, n, n) # (bs, n, n) + # E_t = Categorical(probs=probE).sample().reshape(bs, n, n) # (bs, n, n) + E_t = torch.triu(E_t, diagonal=1) + E_t = E_t + torch.transpose(E_t, 1, 2) + + if mask: + X_t = X_t * node_mask + E_t = E_t * node_mask.unsqueeze(1) * node_mask.unsqueeze(2) + + return PlaceHolder(X=X_t, E=E_t, y=torch.zeros(bs, 0).type_as(X_t)) + + diff --git a/CupOFMoCA-PROTAC/src/defog/src/flow_matching/init.py b/CupOFMoCA-PROTAC/src/defog/src/flow_matching/init.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/CupOFMoCA-PROTAC/src/defog/src/flow_matching/noise_distribution.py b/CupOFMoCA-PROTAC/src/defog/src/flow_matching/noise_distribution.py new file mode 100644 index 0000000000000000000000000000000000000000..b106ebd4fa3d68ab49245ec535b4b3b1ce09dd11 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/flow_matching/noise_distribution.py @@ -0,0 +1,129 @@ +import torch + +from src import utils + + +class NoiseDistribution: + + def __init__(self, model_transition, dataset_infos): + + self.x_num_classes = dataset_infos.output_dims["X"] + self.e_num_classes = dataset_infos.output_dims["E"] + self.y_num_classes = dataset_infos.output_dims["y"] + self.x_added_classes = 0 + self.e_added_classes = 0 + self.y_added_classes = 0 + self.transition = model_transition + + if model_transition == "uniform": + x_limit = torch.ones(self.x_num_classes) / self.x_num_classes + e_limit = torch.ones(self.e_num_classes) / self.e_num_classes + + elif model_transition == "absorbfirst": + x_limit = torch.zeros(self.x_num_classes) + x_limit[0] = 1 + e_limit = torch.zeros(self.e_num_classes) + e_limit[0] = 1 + + elif model_transition == "argmax": + node_types = dataset_infos.node_types.float() + x_marginals = node_types / torch.sum(node_types) + + edge_types = dataset_infos.edge_types.float() + e_marginals = edge_types / torch.sum(edge_types) + + x_max_dim = torch.argmax(x_marginals) + e_max_dim = torch.argmax(e_marginals) + x_limit = torch.zeros(self.x_num_classes) + x_limit[x_max_dim] = 1 + e_limit = torch.zeros(self.e_num_classes) + e_limit[e_max_dim] = 1 + + elif model_transition == "absorbing": + # only add virtual classes when there are several + if self.x_num_classes > 1: + # if self.x_num_classes >= 1: + self.x_num_classes += 1 + self.x_added_classes = 1 + if self.e_num_classes > 1: + self.e_num_classes += 1 + self.e_added_classes = 1 + + x_limit = torch.zeros(self.x_num_classes) + x_limit[-1] = 1 + e_limit = torch.zeros(self.e_num_classes) + e_limit[-1] = 1 + + elif model_transition == "marginal": + + node_types = dataset_infos.node_types.float() + x_limit = node_types / torch.sum(node_types) + + edge_types = dataset_infos.edge_types.float() + e_limit = edge_types / torch.sum(edge_types) + + elif model_transition == "edge_marginal": + x_limit = torch.ones(self.x_num_classes) / self.x_num_classes + + edge_types = dataset_infos.edge_types.float() + e_limit = edge_types / torch.sum(edge_types) + + elif model_transition == "node_marginal": + e_limit = torch.ones(self.e_num_classes) / self.e_num_classes + + node_types = dataset_infos.node_types.float() + x_limit = node_types / torch.sum(node_types) + + else: + raise ValueError(f"Unknown transition model: {model_transition}") + + y_limit = torch.ones(self.y_num_classes) / self.y_num_classes # typically dummy + print( + f"Limit distribution of the classes | Nodes: {x_limit} | Edges: {e_limit}" + ) + self.limit_dist = utils.PlaceHolder(X=x_limit, E=e_limit, y=y_limit) + + def update_input_output_dims(self, input_dims): + input_dims["X"] += self.x_added_classes + input_dims["E"] += self.e_added_classes + input_dims["y"] += self.y_added_classes + + def update_dataset_infos(self, dataset_infos): + if hasattr(dataset_infos, "atom_decoder"): + dataset_infos.atom_decoder = ( + dataset_infos.atom_decoder + ["Y"] * self.x_added_classes + ) + + def get_limit_dist(self): + return self.limit_dist + + def get_noise_dims(self): + return { + "X": len(self.limit_dist.X), + "E": len(self.limit_dist.E), + "y": len(self.limit_dist.E), + } + + def ignore_virtual_classes(self, X, E, y=None): + if self.transition == "absorbing": + new_X = X[..., : -self.x_added_classes] + new_E = E[..., : -self.e_added_classes] + new_y = y[..., : -self.y_added_classes] if y is not None else None + return new_X, new_E, new_y + else: + return X, E, y + + def add_virtual_classes(self, X, E, y=None): + x_virtual = torch.zeros_like(X[..., :1]).repeat(1, 1, self.x_added_classes) + new_X = torch.cat([X, x_virtual], dim=-1) + + e_virtual = torch.zeros_like(E[..., :1]).repeat(1, 1, 1, self.e_added_classes) + new_E = torch.cat([E, e_virtual], dim=-1) + + if y is not None: + y_virtual = torch.zeros_like(y[..., :1]).repeat(1, self.y_added_classes) + new_y = torch.cat([y, y_virtual], dim=-1) + else: + new_y = None + + return new_X, new_E, new_y diff --git a/CupOFMoCA-PROTAC/src/defog/src/flow_matching/rate_matrix.py b/CupOFMoCA-PROTAC/src/defog/src/flow_matching/rate_matrix.py new file mode 100644 index 0000000000000000000000000000000000000000..4e3ef606a90a913a608cd339c399331787285be0 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/flow_matching/rate_matrix.py @@ -0,0 +1,338 @@ +import torch +import torch.nn.functional as F + +from flow_matching import flow_matching_utils +from flow_matching.utils import dt_p_xt_g_x1, p_xt_g_x1 + + +class RateMatrixDesigner: + + def __init__(self, rdb, rdb_crit, eta, omega, limit_dist): + + self.omega = omega # target guidance + self.eta = eta # stochasticity + # Different designs of R^db + self.rdb = rdb + self.rdb_crit = rdb_crit + self.limit_dist = limit_dist + self.num_classes_X = len(self.limit_dist.X) + self.num_classes_E = len(self.limit_dist.E) + + print( + f"RateMatrixDesigner: rdb={rdb}, rdb_crit={rdb_crit}, eta={eta}, omega={omega}" + ) + + def compute_graph_rate_matrix(self, t, node_mask, G_t, G_1_pred): + + X_t, E_t = G_t + X_1_pred, E_1_pred = G_1_pred + + X_t_label = X_t.argmax(-1, keepdim=True) + E_t_label = E_t.argmax(-1, keepdim=True) + sampled_G_1 = flow_matching_utils.sample_discrete_features( + X_1_pred, + E_1_pred, + node_mask=node_mask, + ) + X_1_sampled = sampled_G_1.X + E_1_sampled = sampled_G_1.E + + dfm_variables = self.compute_dfm_variables( + t, X_t_label, E_t_label, X_1_sampled, E_1_sampled + ) + + Rstar_t_X, Rstar_t_E = self.compute_Rstar(dfm_variables) + + Rdb_t_X, Rdb_t_E = self.compute_RDB( + X_t_label, + E_t_label, + X_1_pred, + E_1_pred, + X_1_sampled, + E_1_sampled, + node_mask, + t, + dfm_variables, + ) + + Rtg_t_X, Rtg_t_E = self.compute_R_tg( + X_1_sampled, + E_1_sampled, + X_t_label, + E_t_label, + dfm_variables, + ) + + # sum to get the final R_t_X and R_t_E + R_t_X = Rstar_t_X + Rdb_t_X + Rtg_t_X + R_t_E = Rstar_t_E + Rdb_t_E + Rtg_t_E + + # Stabilize rate matrices + R_t_X, R_t_E = self.stabilize_rate_matrix(R_t_X, R_t_E, dfm_variables) + + return R_t_X, R_t_E + + def compute_dfm_variables(self, t, X_t_label, E_t_label, X_1_sampled, E_1_sampled): + + dt_p_vals_X, dt_p_vals_E = dt_p_xt_g_x1( + X_1_sampled, + E_1_sampled, + self.limit_dist, + ) # (bs, n, dx), (bs, n, n, de) + + dt_p_vals_at_Xt = dt_p_vals_X.gather(-1, X_t_label).squeeze(-1) # (bs, n, ) + dt_p_vals_at_Et = dt_p_vals_E.gather(-1, E_t_label).squeeze(-1) # (bs, n, n, ) + + pt_vals_X, pt_vals_E = p_xt_g_x1( + X_1_sampled, + E_1_sampled, + t, + self.limit_dist, + ) # (bs, n, dx), (bs, n, n, de) + + pt_vals_at_Xt = pt_vals_X.gather(-1, X_t_label).squeeze(-1) # (bs, n, ) + pt_vals_at_Et = pt_vals_E.gather(-1, E_t_label).squeeze(-1) # (bs, n, n, ) + + Z_t_X = torch.count_nonzero(pt_vals_X, dim=-1) # (bs, n) + Z_t_E = torch.count_nonzero(pt_vals_E, dim=-1) # (bs, n, n) + + dfm_variables = { + "pt_vals_X": pt_vals_X, + "pt_vals_E": pt_vals_E, + "pt_vals_at_Xt": pt_vals_at_Xt, + "pt_vals_at_Et": pt_vals_at_Et, + "dt_p_vals_X": dt_p_vals_X, + "dt_p_vals_E": dt_p_vals_E, + "dt_p_vals_at_Xt": dt_p_vals_at_Xt, + "dt_p_vals_at_Et": dt_p_vals_at_Et, + "Z_t_X": Z_t_X, + "Z_t_E": Z_t_E, + } + + return dfm_variables + + def compute_Rstar(self, dfm_variables): + + # Unpack needed variables + dt_p_vals_X = dfm_variables["dt_p_vals_X"] + dt_p_vals_E = dfm_variables["dt_p_vals_E"] + dt_p_vals_at_Xt = dfm_variables["dt_p_vals_at_Xt"] + dt_p_vals_at_Et = dfm_variables["dt_p_vals_at_Et"] + pt_vals_at_Xt = dfm_variables["pt_vals_at_Xt"] + pt_vals_at_Et = dfm_variables["pt_vals_at_Et"] + Z_t_X = dfm_variables["Z_t_X"] + Z_t_E = dfm_variables["Z_t_E"] + + # Numerator of R_t^* + inner_X = dt_p_vals_X - dt_p_vals_at_Xt[:, :, None] + inner_E = dt_p_vals_E - dt_p_vals_at_Et[:, :, :, None] + Rstar_t_numer_X = F.relu(inner_X) # (bs, n, dx) + Rstar_t_numer_E = F.relu(inner_E) # (bs, n, n, de) + + # Denominator + Rstar_t_denom_X = Z_t_X * pt_vals_at_Xt # (bs, n) + Rstar_t_denom_E = Z_t_E * pt_vals_at_Et # (bs, n, n) + + # Final R^\star + Rstar_t_X = Rstar_t_numer_X / Rstar_t_denom_X[:, :, None] # (bs, n, dx) + Rstar_t_E = Rstar_t_numer_E / Rstar_t_denom_E[:, :, :, None] # (B, n, n, de) + + return Rstar_t_X, Rstar_t_E + + def compute_RDB( + self, + X_t_label, + E_t_label, + X_1_pred, + E_1_pred, + X_1_sampled, + E_1_sampled, + node_mask, + t, + dfm_variables, + ): + # unpack needed variables + pt_vals_X = dfm_variables["pt_vals_X"] + pt_vals_E = dfm_variables["pt_vals_E"] + + # dimensions + dx = pt_vals_X.shape[-1] + de = pt_vals_E.shape[-1] + + # build mask for Rdb + if self.rdb == "general": + x_mask = torch.ones_like(pt_vals_X) + e_mask = torch.ones_like(pt_vals_E) + + elif self.rdb == "marginal": + x_limit = self.limit_dist.X + e_limit = self.limit_dist.E + + Xt_marginal = x_limit[X_t_label] + Et_marginal = e_limit[E_t_label] + + x_mask = x_limit.repeat(X_t_label.shape[0], X_t_label.shape[1], 1) + e_mask = e_limit.repeat( + E_t_label.shape[0], E_t_label.shape[1], E_t_label.shape[2], 1 + ) + + x_mask = x_mask > Xt_marginal + e_mask = e_mask > Et_marginal + + elif self.rdb == "column": + # Get column idx to pick + if self.rdb_crit == "max_marginal": + x_column_idxs = self.limit_dist.X.argmax(keepdim=True).expand( + X_t_label.shape + ) + e_column_idxs = self.limit_dist.E.argmax(keepdim=True).expand( + E_t_label.shape + ) + elif self.rdb_crit == "x_t": + x_column_idxs = X_t_label + e_column_idxs = E_t_label + elif self.rdb_crit == "abs_state": + x_column_idxs = torch.ones_like(X_t_label) * (dx - 1) + e_column_idxs = torch.ones_like(E_t_label) * (de - 1) + elif self.rdb_crit == "p_x1_g_xt": + x_column_idxs = X_1_pred.argmax(dim=-1, keepdim=True) + e_column_idxs = E_1_pred.argmax(dim=-1, keepdim=True) + elif self.rdb_crit == "x_1": # as in paper, uniform + x_column_idxs = X_1_sampled.unsqueeze(-1) + e_column_idxs = E_1_sampled.unsqueeze(-1) + elif self.rdb_crit == "p_xt_g_x1": + x_column_idxs = pt_vals_X.argmax(dim=-1, keepdim=True) + e_column_idxs = pt_vals_E.argmax(dim=-1, keepdim=True) + elif self.rdb_crit == "xhat_t": + sampled_1_hat = flow_matching_utils.sample_discrete_features( + pt_vals_X, + pt_vals_E, + node_mask=node_mask, + ) + x_column_idxs = sampled_1_hat.X.unsqueeze(-1) + e_column_idxs = sampled_1_hat.E.unsqueeze(-1) + else: + raise NotImplementedError + + # create mask based on columns picked + x_mask = F.one_hot(x_column_idxs.squeeze(-1), num_classes=dx) + x_mask[(x_column_idxs == X_t_label).squeeze(-1)] = 1.0 + e_mask = F.one_hot(e_column_idxs.squeeze(-1), num_classes=de) + e_mask[(e_column_idxs == E_t_label).squeeze(-1)] = 1.0 + + elif self.rdb == "entry": + if self.rdb_crit == "abs_state": + # select last index + x_masked_idx = torch.tensor( + dx + - 1 # delete -1 for the last index + # dx - 1 + ).to( + self.device + ) # leaving this for now, can change later if we want to explore it a bit more + e_masked_idx = torch.tensor(de - 1).to(self.device) + + x1_idxs = X_1_sampled.unsqueeze(-1) # (bs, n, 1) + e1_idxs = E_1_sampled.unsqueeze(-1) # (bs, n, n, 1) + if self.rdb_crit == "first": # here in all datasets it's the argmax + # select last index + x_masked_idx = torch.tensor(0).to( + self.device + ) # leaving this for now, can change later if we want to explore it a bit more + e_masked_idx = torch.tensor(0).to(self.device) + + x1_idxs = X_1_sampled.unsqueeze(-1) # (bs, n, 1) + e1_idxs = E_1_sampled.unsqueeze(-1) # (bs, n, n, 1) + else: + raise NotImplementedError + + # create mask based on columns picked + # bs, n, _ = X_t_label.shape + # x_mask = torch.zeros((bs, n, dx), device=self.device) # (bs, n, dx) + x_mask = torch.zeros_like(pt_vals_X) # (bs, n, dx) + xt_in_x1 = (X_t_label == x1_idxs).squeeze(-1) # (bs, n, 1) + x_mask[xt_in_x1] = F.one_hot(x_masked_idx, num_classes=dx).float() + xt_in_masked = (X_t_label == x_masked_idx).squeeze(-1) + x_mask[xt_in_masked] = F.one_hot( + x1_idxs.squeeze(-1), num_classes=dx + ).float()[xt_in_masked] + + # e_mask = torch.zeros((bs, n, n, de), device=self.device) # (bs, n, dx) + e_mask = torch.zeros_like(pt_vals_E) + et_in_e1 = (E_t_label == e1_idxs).squeeze(-1) + e_mask[et_in_e1] = F.one_hot(e_masked_idx, num_classes=de).float() + et_in_masked = (E_t_label == e_masked_idx).squeeze(-1) + e_mask[et_in_masked] = F.one_hot( + e1_idxs.squeeze(-1), num_classes=de + ).float()[et_in_masked] + + else: + raise NotImplementedError(f"Not implemented rdb type: {self.rdb}") + + # stochastic rate matrix + Rdb_t_X = pt_vals_X * x_mask * self.eta + Rdb_t_E = pt_vals_E * e_mask * self.eta + + return Rdb_t_X, Rdb_t_E + + def compute_R_tg( + self, + X_1_sampled, + E_1_sampled, + X_t_label, + E_t_label, + dfm_variables, + ): + """Target guidance rate matrix""" + + # Unpack needed variables + pt_vals_at_Xt = dfm_variables["pt_vals_at_Xt"] + pt_vals_at_Et = dfm_variables["pt_vals_at_Et"] + Z_t_X = dfm_variables["Z_t_X"] + Z_t_E = dfm_variables["Z_t_E"] + + # Numerator + X1_onehot = F.one_hot(X_1_sampled, num_classes=self.num_classes_X).float() + E1_onehot = F.one_hot(E_1_sampled, num_classes=self.num_classes_E).float() + mask_X = X_1_sampled.unsqueeze(-1) != X_t_label + mask_E = E_1_sampled.unsqueeze(-1) != E_t_label + + Rtg_t_numer_X = X1_onehot * self.omega * mask_X + Rtg_t_numer_E = E1_onehot * self.omega * mask_E + + # Denominator + denom_X = Z_t_X * pt_vals_at_Xt # (bs, n) + denom_E = Z_t_E * pt_vals_at_Et # (bs, n, n) + + # Final R^TG + Rtg_t_X = Rtg_t_numer_X / denom_X[:, :, None] + Rtg_t_E = Rtg_t_numer_E / denom_E[:, :, :, None] + + return Rtg_t_X, Rtg_t_E + + def stabilize_rate_matrix(self, R_t_X, R_t_E, dfm_variables): + + # Unpack needed variables + pt_vals_X = dfm_variables["pt_vals_X"] + pt_vals_E = dfm_variables["pt_vals_E"] + pt_vals_at_Xt = dfm_variables["pt_vals_at_Xt"] + pt_vals_at_Et = dfm_variables["pt_vals_at_Et"] + + # protect to avoid NaN and too large values + R_t_X = torch.nan_to_num(R_t_X, nan=0.0, posinf=0.0, neginf=0.0) + R_t_E = torch.nan_to_num(R_t_E, nan=0.0, posinf=0.0, neginf=0.0) + R_t_X[R_t_X > 1e5] = 0.0 + R_t_E[R_t_E > 1e5] = 0.0 + + # Set p(x_t | x_1) = 0 or p(j | x_1) = 0 cases to zero, which need to be applied to Rdb too + dx = R_t_X.shape[-1] + de = R_t_E.shape[-1] + R_t_X[(pt_vals_at_Xt == 0.0)[:, :, None].repeat(1, 1, dx)] = 0.0 + R_t_E[(pt_vals_at_Et == 0.0)[:, :, :, None].repeat(1, 1, 1, de)] = 0.0 + + # zero-out certain columns of R, which is implied in the computation of Rdb + # if the probability of a place is 0, then we should not consider it in the R computation + R_t_X[pt_vals_X == 0.0] = 0.0 + R_t_E[pt_vals_E == 0.0] = 0.0 + + return R_t_X, R_t_E diff --git a/CupOFMoCA-PROTAC/src/defog/src/flow_matching/time_distorter.py b/CupOFMoCA-PROTAC/src/defog/src/flow_matching/time_distorter.py new file mode 100644 index 0000000000000000000000000000000000000000..048b46e45d760ad573e52faece436de28d734013 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/flow_matching/time_distorter.py @@ -0,0 +1,135 @@ +import torch +import numpy as np +from scipy.stats import norm +from scipy.special import beta as beta_func, betaln +from scipy.stats import beta as sp_beta +from scipy.interpolate import interp1d + + +def beta_pdf(x, alpha, beta): + """Beta distribution PDF.""" + # coeff = np.exp(betaln(alpha, beta)) + # return x ** (alpha - 1) * (1 - x) ** (beta - 1) / coeff + return x ** (alpha - 1) * (1 - x) ** (beta - 1) / beta_func(alpha, beta) + + +def objective_function(alpha, beta, y, t): + """Objective function to minimize (mean squared error).""" + y_pred = beta_pdf(t, alpha, beta) + regularization = (alpha + beta) + (1 / alpha + 1 / beta) + error = np.mean((y - y_pred) ** 2) + error = error + 0.0001 * regularization + return error + + +class TimeDistorter: + + def __init__( + self, + train_distortion, + sample_distortion, + mu=0, + sigma=1, + alpha=1, + beta=1, + ): + self.train_distortion = train_distortion # used for sample_ft + self.sample_distortion = sample_distortion # used for get_ft + self.alpha = alpha + self.beta = beta + print( + f"TimeDistorter: train_distortion={train_distortion}, sample_distortion={sample_distortion}" + ) + self.f_inv = None + + def train_ft(self, batch_size, device): + t_uniform = torch.rand((batch_size, 1), device=device) + t_distort = self.apply_distortion(t_uniform, self.train_distortion) + + return t_distort + + def sample_ft(self, t, sample_distortion): + t_distort = self.apply_distortion(t, sample_distortion) + return t_distort + + def fit(self, difficulty, t_array, learning_rate=0.01, iterations=1000): + """Fit a beta distribution to data using the method of moments.""" + alpha, beta = self.alpha, self.beta + t_array = t_array + 1e-6 # Avoid division by zero + + for _ in range(iterations): + y_pred = beta_pdf(t_array, alpha, beta) + + # Numerical approximation of the gradients + epsilon = 1e-5 + grad_alpha = ( + objective_function(alpha + epsilon, beta, difficulty, t_array) + - objective_function(alpha - epsilon, beta, difficulty, t_array) + ) / (2 * epsilon) + grad_beta = ( + objective_function(alpha, beta + epsilon, difficulty, t_array) + - objective_function(alpha, beta - epsilon, difficulty, t_array) + ) / (2 * epsilon) + + # # Add regularization gradient components + # grad_alpha += learning_rate * (1 - 1 / alpha**2) + # grad_beta += learning_rate * (1 + 1 / beta**2) + + # Update parameters + alpha -= learning_rate * grad_alpha + beta -= learning_rate * grad_beta + + alpha = min(max(0.3, alpha), 3) + beta = min(max(0.3, beta), 3) + + y_pred = beta_pdf(t_array, alpha, beta) + self.approximate_f_inverse(alpha, beta) + + return y_pred, alpha, beta + + def approximate_f_inverse(self, alpha, beta): + # Generate data points + t_values = np.linspace(0, 1, 100000) + f_values = sp_beta.cdf(t_values, alpha, beta) + + # Sort and remove duplicates + sorted_indices = np.argsort(f_values) + f_values_sorted = f_values[sorted_indices] + t_values_sorted = t_values[sorted_indices] + + # Remove duplicates + _, unique_indices = np.unique(f_values_sorted, return_index=True) + f_values_unique = f_values_sorted[unique_indices] + t_values_unique = t_values_sorted[unique_indices] + + # Create the interpolation function for the inverse + f_inv = interp1d( + f_values_unique, + t_values_unique, + bounds_error=False, + fill_value="extrapolate", + ) + + self.f_inv = f_inv + + def apply_distortion(self, t, distortion_type): + assert torch.all((t >= 0) & (t <= 1)), "t must be in the range (0, 1)" + + if distortion_type == "identity": + ft = t + elif distortion_type == "cos": + ft = (1 - torch.cos(t * torch.pi)) / 2 + elif distortion_type == "revcos": + ft = 2 * t - (1 - torch.cos(t * torch.pi)) / 2 + elif distortion_type == "polyinc": + ft = t**2 + elif distortion_type == "polydec": + ft = 2 * t - t**2 + elif distortion_type == "beta": + raise ValueError(f"Unsupported for now: {distortion_type}") + elif distortion_type == "logitnormal": + raise ValueError(f"Unsupported for now: {distortion_type}") + else: + raise ValueError(f"Unknown distortion type: {distortion_type}") + + return ft diff --git a/CupOFMoCA-PROTAC/src/defog/src/flow_matching/utils.py b/CupOFMoCA-PROTAC/src/defog/src/flow_matching/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..dfb36c5e9522a34031141ff6202eaa060d0b1c41 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/flow_matching/utils.py @@ -0,0 +1,44 @@ +import torch.nn.functional as F + + +def p_xt_g_x1(X1, E1, t, limit_dist): + # x1 (B, D) + # t float + # returns (B, D, S) for varying x_t value + device = X1.device + limit_dist.X = limit_dist.X.to(device) + limit_dist.E = limit_dist.E.to(device) + + t_time = t.squeeze(-1)[:, None, None] + X1_onehot = F.one_hot(X1, num_classes=len(limit_dist.X)).float() + E1_onehot = F.one_hot(E1, num_classes=len(limit_dist.E)).float() + + Xt = t_time * X1_onehot + (1 - t_time) * limit_dist.X[None, None, :] + Et = ( + t_time[:, None] * E1_onehot + + (1 - t_time[:, None]) * limit_dist.E[None, None, None, :] + ) + + assert ((Xt.sum(-1) - 1).abs() < 1e-4).all() and ( + (Et.sum(-1) - 1).abs() < 1e-4 + ).all() + + return Xt.clamp(min=0.0, max=1.0), Et.clamp(min=0.0, max=1.0) + + +def dt_p_xt_g_x1(X1, E1, limit_dist): + # x1 (B, D) + # returns (B, D, S) for varying x_t value + device = X1.device + limit_dist.X = limit_dist.X.to(device) + limit_dist.E = limit_dist.E.to(device) + + X1_onehot = F.one_hot(X1, num_classes=len(limit_dist.X)).float() + E1_onehot = F.one_hot(E1, num_classes=len(limit_dist.E)).float() + + dX = X1_onehot - limit_dist.X[None, None, :] + dE = E1_onehot - limit_dist.E[None, None, None, :] + + assert (dX.sum(-1).abs() < 1e-4).all() and (dE.sum(-1).abs() < 1e-4).all() + + return dX, dE diff --git a/CupOFMoCA-PROTAC/src/defog/src/graph_discrete_flow_model.py b/CupOFMoCA-PROTAC/src/defog/src/graph_discrete_flow_model.py new file mode 100644 index 0000000000000000000000000000000000000000..d58e00234c880906fe534be23aeaf260d52ebad1 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/graph_discrete_flow_model.py @@ -0,0 +1,967 @@ +import time +import wandb +import os + +import numpy as np +import pickle +import matplotlib.pyplot as plt +from tqdm import tqdm +import pandas as pd +import torch +import torch.nn as nn +import torch.nn.functional as F +import pytorch_lightning as pl +from torch.distributions.categorical import Categorical + +from models.transformer_model import GraphTransformer + +from metrics.train_metrics import TrainLossDiscrete +from src import utils +from flow_matching.noise_distribution import NoiseDistribution +from flow_matching.time_distorter import TimeDistorter +from flow_matching.rate_matrix import RateMatrixDesigner +from flow_matching.utils import p_xt_g_x1 +from flow_matching import flow_matching_utils + + +class GraphDiscreteFlowModel(pl.LightningModule): + def __init__( + self, + cfg, + dataset_infos, + train_metrics, + sampling_metrics, + visualization_tools, + extra_features, + domain_features, + test_labels=None, + ): + super().__init__() + + self.cfg = cfg + self.name = f"{cfg.dataset.name}_{cfg.general.name}" + self.model_dtype = torch.float32 + self.conditional = cfg.general.conditional + self.test_labels = test_labels + + # number of steps used for sampling + self.sample_T = cfg.sample.sample_steps + + self.input_dims = dataset_infos.input_dims + self.output_dims = dataset_infos.output_dims + self.dataset_info = dataset_infos + self.node_dist = dataset_infos.nodes_dist + print("max num nodes: ", len(self.node_dist.prob) - 1) + print("min num nodes: ", torch.where(self.node_dist.prob > 0)[0][0].item()) + + self.train_metrics = train_metrics + self.sampling_metrics = sampling_metrics + + self.visualization_tools = visualization_tools + self.extra_features = extra_features + self.domain_features = domain_features + + self.noise_dist = NoiseDistribution(cfg.model.transition, dataset_infos) + self.limit_dist = self.noise_dist.get_limit_dist() + + # add virtual class when absorbing state refers to a new class + self.noise_dist.update_input_output_dims(self.input_dims) + self.noise_dist.update_dataset_infos(self.dataset_info) + + self.train_loss = TrainLossDiscrete( + self.cfg.model.lambda_train, + ) + + self.model = GraphTransformer( + n_layers=cfg.model.n_layers, + input_dims=self.input_dims, + hidden_mlp_dims=cfg.model.hidden_mlp_dims, + hidden_dims=cfg.model.hidden_dims, + output_dims=self.output_dims, + act_fn_in=nn.ReLU(), + act_fn_out=nn.ReLU(), + ) + + self.save_hyperparameters( + ignore=[ + "train_metrics", + "sampling_metrics", + ], + ) + + # logging + self.start_epoch_time = None + self.train_iterations = None + self.val_iterations = None + self.log_every_steps = cfg.general.log_every_steps + self.number_chain_steps = cfg.general.number_chain_steps + self.val_counter = 0 + self.adapt_counter = 0 + + # time distortor for both training and sampling steps + self.time_distorter = TimeDistorter( + train_distortion=cfg.train.time_distortion, + sample_distortion=cfg.sample.time_distortion, + alpha=1, + beta=1, + ) + + # rate matrix designer + self.rate_matrix_designer = RateMatrixDesigner( + rdb=self.cfg.sample.rdb, + rdb_crit=self.cfg.sample.rdb_crit, + eta=self.cfg.sample.eta, + omega=self.cfg.sample.omega, + limit_dist=self.limit_dist, + ) + + def training_step(self, data, i): + if data.edge_index.numel() == 0: + self.print("Found a batch with no edges. Skipping.") + return + + if self.conditional: + if torch.rand(1) < 0.1: + data.y = torch.ones_like(data.y, device=self.device) * -1 + + dense_data, node_mask = utils.to_dense( + data.x, + data.edge_index, + data.edge_attr, + data.batch, + ) + + dense_data = dense_data.mask(node_mask) + X, E = dense_data.X, dense_data.E + noisy_data = self.apply_noise(X, E, data.y, node_mask) + extra_data = self.compute_extra_data(noisy_data) + pred = self.forward(noisy_data, extra_data, node_mask) + + loss = self.train_loss( + masked_pred_X=pred.X, + masked_pred_E=pred.E, + pred_y=pred.y, + true_X=X, + true_E=E, + true_y=data.y, + log=i % self.log_every_steps == 0, + ) + + self.train_metrics( + masked_pred_X=pred.X, + masked_pred_E=pred.E, + true_X=X, + true_E=E, + log=i % self.log_every_steps == 0, + ) + + return {"loss": loss} + + def on_load_checkpoint(self, checkpoint: dict) -> None: + state = checkpoint["state_dict"] + current = self.state_dict() + # Replace any missing or shape-mismatched keys with current model values + # so that strict load_state_dict succeeds when resuming across datasets + for k, v in current.items(): + if k not in state or state[k].shape != v.shape: + state[k] = v + + def configure_optimizers(self): + return torch.optim.AdamW( + self.parameters(), + lr=self.cfg.train.lr, + amsgrad=True, + weight_decay=self.cfg.train.weight_decay, + ) + + def on_fit_start(self) -> None: + self.train_iterations = len(self.trainer.datamodule.train_dataloader()) + self.print( + "Size of the input features", + self.input_dims["X"], + self.input_dims["E"], + self.input_dims["y"], + ) + if self.local_rank == 0: + utils.setup_wandb(self.cfg) + + def on_train_epoch_start(self) -> None: + self.print("Starting train epoch...") + self.start_epoch_time = time.time() + self.train_loss.reset() + self.train_metrics.reset() + + def on_train_epoch_end(self) -> None: + to_log = self.train_loss.log_epoch_metrics() + self.print( + f"Epoch {self.current_epoch}: X_CE: {to_log['train_epoch/x_CE'] :.3f}" + f" -- E_CE: {to_log['train_epoch/E_CE'] :.3f} --" + f" y_CE: {to_log['train_epoch/y_CE'] :.3f}" + f" -- {time.time() - self.start_epoch_time:.1f}s " + ) + epoch_at_metrics, epoch_bond_metrics = self.train_metrics.log_epoch_metrics() + self.print( + f"Epoch {self.current_epoch}: {epoch_at_metrics} -- {epoch_bond_metrics}" + ) + if wandb.run: + wandb.log({"epoch": self.current_epoch}, commit=False) + + def on_validation_epoch_start(self) -> None: + print("Starting validation...") + self.sampling_metrics.reset() + + def validation_step(self, data, i): + return + + def on_validation_epoch_end(self) -> None: + self.val_counter += 1 + if self.val_counter % self.cfg.general.sample_every_val == 0: + print("Starting to sample") + samples, labels = self.sample( + is_test=False, save_samples=False, save_visualization=True + ) + to_log = self.evaluate_samples( + samples=samples, labels=labels, is_test=False + ) + + # Store results + filename = os.path.join( + os.getcwd(), + f"val_epoch{self.current_epoch}_res_{self.cfg.sample.eta}_{self.cfg.sample.rdb}.txt", + ) + with open(filename, "w") as file: + for key, value in to_log.items(): + file.write(f"{key}: {value}\n") + + self.print("Finished validation.") + + def on_test_epoch_start(self) -> None: + self.print("Starting test...") + self.sampling_metrics.reset() + if self.local_rank == 0: + utils.setup_wandb(self.cfg) + + def test_step(self, data, i): + return + + def on_test_epoch_end(self) -> None: + + if self.cfg.sample.search: + print("Starting sampling optimization...") + self.search_hyperparameters() + else: + print("Starting to sample") + samples, labels = self.sample( + is_test=True, + save_samples=self.cfg.general.save_samples, + save_visualization=True, + ) + to_log = self.evaluate_samples(samples=samples, labels=labels, is_test=True) + + # Store results + filename = os.path.join( + os.getcwd(), + f"test_epoch{self.current_epoch}_res_{self.cfg.sample.eta}_{self.cfg.sample.rdb}.txt", + ) + with open(filename, "w") as file: + for key, value in to_log.items(): + file.write(f"{key}: {value}\n") + + self.print("Finished testing.") + + def sample(self, is_test, save_samples, save_visualization): + + # Load generated samples if they exist + if self.cfg.general.generated_path: + self.print("Loading generated samples...") + with open(self.cfg.general.generated_path, "rb") as f: + samples = pickle.load(f) + # Set labels to None + labels = [None] * len(samples) + return samples, labels + + # Otherwise, generate new samples + if is_test: + samples_to_generate = ( + self.cfg.general.final_model_samples_to_generate + * self.cfg.general.num_sample_fold + ) + samples_left_to_generate = ( + self.cfg.general.final_model_samples_to_generate + * self.cfg.general.num_sample_fold + ) + samples_left_to_save = self.cfg.general.final_model_samples_to_save + chains_left_to_save = self.cfg.general.final_model_chains_to_save + + else: + samples_to_generate = self.cfg.general.samples_to_generate + samples_left_to_generate = self.cfg.general.samples_to_generate + samples_left_to_save = self.cfg.general.samples_to_save + chains_left_to_save = self.cfg.general.chains_to_save + + samples = [] + labels = [] + graph_id = 0 + while samples_left_to_generate > 0: + self.print( + f"Samples left to generate: {samples_left_to_generate}/" + f"{samples_to_generate}", + end="", + flush=True, + ) + bs = 2 * self.cfg.train.batch_size + to_generate = min(samples_left_to_generate, bs) + to_save = min(samples_left_to_save, bs) + chains_save = min(chains_left_to_save, bs) + num_chain_steps = min(self.number_chain_steps, self.sample_T) + cur_samples, cur_labels = self.sample_batch( + graph_id, + to_generate, + num_nodes=None, + save_final=to_save, + keep_chain=chains_save, + number_chain_steps=num_chain_steps, + save_visualization=save_visualization, + ) + samples.extend(cur_samples) + labels.extend(cur_labels) + + graph_id += to_generate + samples_left_to_save -= to_save + samples_left_to_generate -= to_generate + chains_left_to_save -= chains_save + + if save_samples: + self.print("Saving the generated graphs") + + # saving in txt version + filename = "graphs.txt" + with open(filename, "w") as f: + for item in samples: + f.write(f"N={item[0].shape[0]}\n") + atoms = item[0].tolist() + f.write("X: \n") + for at in atoms: + f.write(f"{at} ") + f.write("\n") + f.write("E: \n") + for bond_list in item[1]: + for bond in bond_list: + f.write(f"{bond} ") + f.write("\n") + f.write("\n") + + # saving in pkl version + with open(f"generated_samples_rank{self.local_rank}.pkl", "wb") as f: + pickle.dump(samples, f) + + print("Generated graphs saved.") + + return samples, labels + + def evaluate_samples( + self, + samples, + labels, + is_test, + save_filename="", + ): + print("Computing sampling metrics...") + + to_log = {} + samples_to_evaluate = self.cfg.general.final_model_samples_to_generate + if is_test: + for i in range(self.cfg.general.num_sample_fold): + cur_samples = samples[ + i * samples_to_evaluate : (i + 1) * samples_to_evaluate + ] + cur_labels = labels[ + i * samples_to_evaluate : (i + 1) * samples_to_evaluate + ] + + cur_to_log = self.sampling_metrics.forward( + cur_samples, + ref_metrics=self.dataset_info.ref_metrics, + name=f"self.name_{i}", + current_epoch=self.current_epoch, + val_counter=-1, + test=is_test, + local_rank=self.local_rank, + labels=cur_labels if self.conditional else None, + ) + + if i == 0: + to_log = {i: [cur_to_log[i]] for i in cur_to_log} + else: + to_log = {i: to_log[i] + [cur_to_log[i]] for i in cur_to_log} + + filename = os.path.join( + os.getcwd(), + f"epoch{self.current_epoch}_res_fold{i}_{save_filename}.txt", + ) + with open(filename, "w") as file: + for key, value in cur_to_log.items(): + file.write(f"{key}: {value}\n") + + to_log = { + i: (np.array(to_log[i]).mean(), np.array(to_log[i]).std()) + for i in to_log + } + else: + to_log = self.sampling_metrics.forward( + samples, + ref_metrics=self.dataset_info.ref_metrics, + name=self.cfg.general.name, + current_epoch=self.current_epoch, + val_counter=-1, + test=is_test, + local_rank=self.local_rank, + labels=labels if self.conditional else None, + ) + + return to_log + + def apply_noise(self, X, E, y, node_mask, t=None): + """Sample noise and apply it to the data.""" + + # Sample a timestep t. + bs = X.size(0) + if t is None: + t_float = self.time_distorter.train_ft(bs, self.device) + else: + t_float = t + + # sample random step + X_1_label = torch.argmax(X, dim=-1) + E_1_label = torch.argmax(E, dim=-1) + prob_X_t, prob_E_t = p_xt_g_x1( + X1=X_1_label, E1=E_1_label, t=t_float, limit_dist=self.limit_dist + ) + + # step 4 - sample noised data + sampled_t = flow_matching_utils.sample_discrete_features( + probX=prob_X_t, probE=prob_E_t, node_mask=node_mask + ) + noise_dims = self.noise_dist.get_noise_dims() + X_t = F.one_hot(sampled_t.X, num_classes=noise_dims["X"]) + E_t = F.one_hot(sampled_t.E, num_classes=noise_dims["E"]) + + # step 5 - create the PlaceHolder + z_t = utils.PlaceHolder(X=X_t, E=E_t, y=y).type_as(X_t).mask(node_mask) + + noisy_data = { + "t": t_float, + "X_t": z_t.X, + "E_t": z_t.E, + "y_t": z_t.y, + "node_mask": node_mask, + } + + return noisy_data + + def forward(self, noisy_data, extra_data, node_mask): + X = torch.cat((noisy_data["X_t"], extra_data.X), dim=2).float() + E = torch.cat((noisy_data["E_t"], extra_data.E), dim=3).float() + y = torch.hstack((noisy_data["y_t"], extra_data.y)).float() + return self.model(X, E, y, node_mask) + + @torch.no_grad() + def sample_batch( + self, + batch_id: int, + batch_size: int, + keep_chain: int, + number_chain_steps: int, + save_final: int, + num_nodes=None, + save_visualization: bool = True, + ): + """ + :param batch_id: int + :param batch_size: int + :param num_nodes: int, tensor (batch_size) (optional) for specifying number of nodes + :param save_final: int: number of predictions to save to file + :param keep_chain: int: number of chains to save to file + :param keep_chain_steps: number of timesteps to save for each chain + :return: molecule_list. Each element of this list is a tuple (atom_types, charges, positions) + """ + if num_nodes is None: + n_nodes = self.node_dist.sample_n(batch_size, self.device) + elif type(num_nodes) == int: + n_nodes = num_nodes * torch.ones( + batch_size, device=self.device, dtype=torch.int + ) + else: + assert isinstance(num_nodes, torch.Tensor) + n_nodes = num_nodes + n_max = torch.max(n_nodes).item() + + # Build the masks + arange = ( + torch.arange(n_max, device=self.device).unsqueeze(0).expand(batch_size, -1) + ) + node_mask = arange < n_nodes.unsqueeze(1) + + # Sample noise -- z has size (n_samples, n_nodes, n_features) + z_T = flow_matching_utils.sample_discrete_feature_noise( + limit_dist=self.noise_dist.get_limit_dist(), node_mask=node_mask + ) + if self.conditional: + if "qm9" in self.cfg.dataset.name: + y = self.test_labels + perm = torch.randperm(y.size(0)) + idx = perm[:100] + condition = y[idx] + condition = condition.to(self.device) + z_T.y = condition.repeat([10, 1])[:batch_size, :] + elif "tls" in self.cfg.dataset.name: + z_T.y = torch.zeros(batch_size, 1).to(self.device) + z_T.y[: batch_size // 2] = 1 + else: + raise NotImplementedError + X, E, y = z_T.X, z_T.E, z_T.y + + # Init chain storing variables + assert (E == torch.transpose(E, 1, 2)).all() + chain_X_size = torch.Size((number_chain_steps + 1, keep_chain, X.size(1))) + chain_E_size = torch.Size( + (number_chain_steps + 1, keep_chain, E.size(1), E.size(2)) + ) + chain_X = torch.zeros(chain_X_size) + chain_E = torch.zeros(chain_E_size) + chain_times = torch.zeros((number_chain_steps + 1, keep_chain)) + chain_time_unit = 1 / number_chain_steps + + # Store initial graph + if keep_chain > 0: + sampled_initial = z_T.mask(node_mask, collapse=True) + chain_X[0] = sampled_initial.X[:keep_chain] + chain_E[0] = sampled_initial.E[:keep_chain] + chain_times[0] = torch.zeros((keep_chain)) + + for t_int in tqdm(range(0, self.cfg.sample.sample_steps)): + # this state + t_array = t_int * torch.ones((batch_size, 1)).type_as(y) + t_norm = t_array / (self.cfg.sample.sample_steps) + if ("absorb" in self.cfg.model.transition) and (t_int == 0): + # to avoid failure mode of absorbing transition, add epsilon + t_norm = t_norm + 1e-6 + # next state + s_array = t_array + 1 + s_norm = s_array / (self.cfg.sample.sample_steps) + + # using round for precision + write_index = int(np.ceil(np.round(s_norm[0].item() / chain_time_unit, 6))) + + # Distort time + t_norm = self.time_distorter.sample_ft( + t_norm, self.cfg.sample.time_distortion + ) + s_norm = self.time_distorter.sample_ft( + s_norm, self.cfg.sample.time_distortion + ) + + # Sample z_s + sampled_s, discrete_sampled_s = self.sample_p_zs_given_zt( + t_norm, + s_norm, + X, + E, + y, + node_mask, + ) + + X, E, y = sampled_s.X, sampled_s.E, sampled_s.y + + # Save the first keep_chain graphs + chain_X[write_index] = discrete_sampled_s.X[:keep_chain] + chain_E[write_index] = discrete_sampled_s.E[:keep_chain] + chain_times[write_index] = s_norm.flatten()[:keep_chain] + + # Sample + sampled_s = sampled_s.mask(node_mask, collapse=True) + X, E, y = sampled_s.X, sampled_s.E, sampled_s.y + + # Prepare the chain for saving + if keep_chain > 0: + + # Repeat last frame 10x to see final sample better + chain_X = torch.cat([chain_X, chain_X[-1:].repeat(10, 1, 1)], dim=0) + chain_E = torch.cat([chain_E, chain_E[-1:].repeat(10, 1, 1, 1)], dim=0) + chain_times = torch.cat( + [chain_times, chain_times[-1:].repeat(10, 1)], dim=0 + ) + assert chain_X.size(0) == (number_chain_steps + 1 + 10) + + X, E, y = self.noise_dist.ignore_virtual_classes(X, E, y) + chain_X, chain_E, _ = self.noise_dist.ignore_virtual_classes( + chain_X, chain_E, y + ) + + # Save generated graphs + molecule_list = [] + label_list = [] + for i in range(batch_size): + n = n_nodes[i] + atom_types = X[i, :n].cpu() + edge_types = E[i, :n, :n].cpu() + molecule_list.append([atom_types, edge_types]) + label_list.append(y[i].cpu()) + + if self.visualization_tools is not None and save_visualization: + # Visualize chains + self.print("Visualizing chains...") + current_path = os.getcwd() + num_molecules = chain_X.size(1) # number of molecules + for i in range(num_molecules): + result_path = os.path.join( + current_path, + f"chains/{self.cfg.general.name}/" + f"epoch{self.current_epoch}/" + f"chains/molecule_{batch_id + i}", + ) + if not os.path.exists(result_path): + os.makedirs(result_path) + _ = self.visualization_tools.visualize_chain( + result_path, + chain_X[:, i, :].numpy(), + chain_E[:, i, :].numpy(), + chain_times[:, i].numpy(), + ) + self.print( + "\r{}/{} complete".format(i + 1, num_molecules), end="", flush=True + ) + self.print("\nVisualizing graphs...") + + # Visualize the final molecules + current_path = os.getcwd() + result_path = os.path.join( + current_path, + f"graphs/{self.cfg.general.name}/epoch{self.current_epoch}_b{batch_id}/", + ) + self.visualization_tools.visualize(result_path, molecule_list, save_final) + self.print("Done.") + + return molecule_list, label_list + + def compute_step_probs(self, R_t_X, R_t_E, X_t, E_t, dt, limit_x, limit_e): + step_probs_X = R_t_X * dt # type: ignore # (B, D, S) + step_probs_E = R_t_E * dt # (B, D, S) + + # Calculate the on-diagnoal step probabilities + # 1) Zero out the diagonal entries + # assert (E_t.argmax(-1) < 4).all() + step_probs_X.scatter_(-1, X_t.argmax(-1)[:, :, None], 0.0) + step_probs_E.scatter_(-1, E_t.argmax(-1)[:, :, :, None], 0.0) + + # 2) Calculate the diagonal entries such that the probability row sums to 1 + step_probs_X.scatter_( + -1, + X_t.argmax(-1)[:, :, None], + (1.0 - step_probs_X.sum(dim=-1, keepdim=True)).clamp(min=0.0), + ) + step_probs_E.scatter_( + -1, + E_t.argmax(-1)[:, :, :, None], + (1.0 - step_probs_E.sum(dim=-1, keepdim=True)).clamp(min=0.0), + ) + + # step 2 - merge to the original formulation + prob_X = step_probs_X.clone() + prob_E = step_probs_E.clone() + + return prob_X, prob_E + + def sample_p_zs_given_zt( + self, + t, + s, + X_t, + E_t, + y_t, + node_mask, + # , condition + ): + """Samples from zs ~ p(zs | zt). Only used during sampling. + if last_step, return the graph prediction as well""" + bs, n, dx = X_t.shape + _, _, _, de = E_t.shape + dt = (s - t)[0] + + # Neural net predictions + noisy_data = { + "X_t": X_t, + "E_t": E_t, + "y_t": y_t, + "t": t, + "node_mask": node_mask, + } + + extra_data = self.compute_extra_data(noisy_data) + pred = self.forward(noisy_data, extra_data, node_mask) + # Normalize predictions + pred_X = F.softmax(pred.X, dim=-1) # bs, n, d0 + pred_E = F.softmax(pred.E, dim=-1) # bs, n, n, d0 + limit_x = self.limit_dist.X + limit_e = self.limit_dist.E + + G_1_pred = pred_X, pred_E + G_t = X_t, E_t + + R_t_X, R_t_E = self.rate_matrix_designer.compute_graph_rate_matrix( + t, + node_mask, + G_t, + G_1_pred, + ) + + if self.conditional: + uncond_y = torch.ones_like(y_t, device=self.device) * -1 + noisy_data["y_t"] = uncond_y + + extra_data = self.compute_extra_data(noisy_data) + pred = self.forward(noisy_data, extra_data, node_mask) + + pred_X = F.softmax(pred.X, dim=-1) # bs, n, d0 + pred_E = F.softmax(pred.E, dim=-1) # bs, n, n, d0 + + R_t_X_uncond, R_t_E_uncond = ( + self.rate_matrix_designer.compute_graph_rate_matrix( + t, + node_mask, + G_t, + G_1_pred, + ) + ) + + guidance_weight = self.cfg.general.guidance_weight + R_t_X = torch.exp( + torch.log(R_t_X_uncond + 1e-6) * (1 - guidance_weight) + + torch.log(R_t_X + 1e-6) * guidance_weight + ) + R_t_E = torch.exp( + torch.log(R_t_E_uncond + 1e-6) * (1 - guidance_weight) + + torch.log(R_t_E + 1e-6) * guidance_weight + ) + + prob_X, prob_E = self.compute_step_probs( + R_t_X, R_t_E, X_t, E_t, dt, limit_x, limit_e + ) + + if s[0] == 1.0: + prob_X, prob_E = pred_X, pred_E + + sampled_s = flow_matching_utils.sample_discrete_features( + prob_X, prob_E, node_mask=node_mask + ) + + X_s = F.one_hot(sampled_s.X, num_classes=len(limit_x)).float() + E_s = F.one_hot(sampled_s.E, num_classes=len(limit_e)).float() + + assert (E_s == torch.transpose(E_s, 1, 2)).all() + assert (X_t.shape == X_s.shape) and (E_t.shape == E_s.shape) + + if self.conditional: + y_to_save = y_t + else: + y_to_save = torch.zeros([y_t.shape[0], 0], device=self.device) + + out_one_hot = utils.PlaceHolder(X=X_s, E=E_s, y=y_to_save) + out_discrete = utils.PlaceHolder(X=X_s, E=E_s, y=y_to_save) + + out_one_hot = out_one_hot.mask(node_mask).type_as(y_t) + out_discrete = out_discrete.mask(node_mask, collapse=True).type_as(y_t) + + return out_one_hot, out_discrete + + def compute_extra_data(self, noisy_data): + """At every training step (after adding noise) and step in sampling, compute extra information and append to + the network input.""" + + extra_features = self.extra_features(noisy_data) + + # one additional category is added for the absorbing transition + X, E, y = self.noise_dist.ignore_virtual_classes( + noisy_data["X_t"], noisy_data["E_t"], noisy_data["y_t"] + ) + noisy_data_to_mol_feat = noisy_data.copy() + noisy_data_to_mol_feat["X_t"] = X + noisy_data_to_mol_feat["E_t"] = E + noisy_data_to_mol_feat["y_t"] = y + extra_molecular_features = self.domain_features(noisy_data_to_mol_feat) + + extra_X = torch.cat((extra_features.X, extra_molecular_features.X), dim=-1) + extra_E = torch.cat((extra_features.E, extra_molecular_features.E), dim=-1) + extra_y = torch.cat((extra_features.y, extra_molecular_features.y), dim=-1) + + t = noisy_data["t"] + extra_y = torch.cat((extra_y, t), dim=1) + + return utils.PlaceHolder(X=extra_X, E=extra_E, y=extra_y) + + def search_hyperparameters(self): + """ + Grid search for sampling hypeparameters. + The num_step_list is tunable based on requirements. + """ + + num_step_list = [5, 10, 50, 100, 1000] + if self.cfg.dataset.name == "qm9": + num_step_list = [1, 5, 10, 50, 100, 500] + if self.cfg.dataset.name in ["guacamol", 'moses', 'zinc']: # accelerate + num_step_list = [50] + + if self.cfg.sample.search == "all": + results_df = self.search_distortion(num_step_list) + results_df = self.search_stochasticity(num_step_list) + results_df = self.search_target_guidance(num_step_list) + elif self.cfg.sample.search == "distortion": + results_df = self.search_distortion(num_step_list) + elif self.cfg.sample.search == "stochasticity": + results_df = self.search_stochasticity(num_step_list) + elif self.cfg.sample.search == "target_guidance": + results_df = self.search_target_guidance(num_step_list) + else: + raise NotImplementedError( + f"Search type {self.cfg.sample.search} not implemented." + ) + + print("Finished searching. Results saved to search_hyperparameters.csv") + + def search_distortion(self, num_step_list): + """ + Grid search for sampling distortion. + """ + results_df = pd.DataFrame() + distortion_list = ["identity", "polydec", "cos", "revcos", "polyinc"] + # distortion_list = ["identity", "polydec"] + + for num_step in num_step_list: + for distortor in distortion_list: + self.cfg.sample.sample_steps = num_step + self.cfg.sample.time_distortion = distortor + print( + f"############# Testing num steps: {num_step}, distortor: {distortor} #############" + ) + samples, labels = self.sample( + is_test=True, + save_samples=self.cfg.general.save_samples, + save_visualization=False, + ) + res = self.evaluate_samples( + samples=samples, labels=labels, is_test=True + ) + mean_res = {f"{key}_mean": res[key][0] for key in res} + std_res = {f"{key}_std": res[key][1] for key in res} + mean_res.update(std_res) + res_df = pd.DataFrame([mean_res]) + res_df["num_step"] = num_step + res_df["distortor"] = distortor + results_df = pd.concat([results_df, res_df], ignore_index=True) + # save at each step as well + results_df.to_csv(f"search_distortion.csv") + + # set back to default value + self.cfg.sample.time_distortion = "identity" + + # save the final results + results_df.reset_index(inplace=True) + results_df.set_index(["num_step", "distortor"], inplace=True) + results_df.to_csv(f"search_distortion.csv") + + def search_stochasticity(self, num_step_list): + """ + Grid search for stochasticity level eta. + The num_step_list is tunable based on requirements. + """ + results_df = pd.DataFrame() + eta_list = [0.0, 5, 10, 25, 50, 100, 200, 300, 500] + # eta_list = [5, 10] + for num_step in num_step_list: + for eta in eta_list: + self.cfg.sample.sample_steps = num_step + self.cfg.sample.eta = eta + self.rate_matrix_designer.eta = eta + print( + f"############# Testing num steps: {num_step}, eta: {eta} #############" + ) + samples, labels = self.sample( + is_test=True, + save_samples=self.cfg.general.save_samples, + save_visualization=False, + ) + res = self.evaluate_samples( + samples=samples, labels=labels, is_test=True + ) + mean_res = {f"{key}_mean": res[key][0] for key in res} + std_res = {f"{key}_std": res[key][1] for key in res} + mean_res.update(std_res) + res_df = pd.DataFrame([mean_res]) + res_df["num_step"] = num_step + res_df["eta"] = eta + results_df = pd.concat([results_df, res_df], ignore_index=True) + # save at each step as well + results_df.to_csv(f"search_stochasticity.csv") + + # set back to default value + self.cfg.sample.eta = 0.0 + + # save the final results + results_df.reset_index(inplace=True) + results_df.set_index(["num_step", "eta"], inplace=True) + results_df.to_csv(f"search_stochasticity.csv") + + def search_target_guidance(self, num_step_list): + """ + Grid search for target guidance omega. + The num_step_list is tunable based on requirements. + """ + results_df = pd.DataFrame() + omega_list = [ + 0.0, + 0.01, + 0.02, + 0.05, + 0.1, + 0.2, + 0.3, + 0.4, + 0.5, + 1.0, + 2.0, + ] # tunable based on requirements + # omega_list = [0.5, 0.01] # tunable based on requirements + + for num_step in num_step_list: + for omega in omega_list: + self.cfg.sample.sample_steps = num_step + self.cfg.sample.omega = omega + self.rate_matrix_designer.omega = omega + print( + f"############# Testing num steps: {num_step}, omega: {omega} #############" + ) + samples, labels = self.sample( + is_test=True, + save_samples=self.cfg.general.save_samples, + save_visualization=False, + ) + res = self.evaluate_samples( + samples=samples, labels=labels, is_test=True + ) + mean_res = {f"{key}_mean": res[key][0] for key in res} + std_res = {f"{key}_std": res[key][1] for key in res} + mean_res.update(std_res) + res_df = pd.DataFrame([mean_res]) + res_df["num_step"] = num_step + res_df["omega"] = omega + results_df = pd.concat([results_df, res_df], ignore_index=True) + # save at each step as well + results_df.to_csv(f"search_target_guidance.csv") + + # set back to default value + self.cfg.sample.omega = 0.0 + + # save the final results + results_df.reset_index(inplace=True) + results_df.set_index(["num_step", "omega"], inplace=True) + results_df.to_csv(f"search_target_guidance.csv") diff --git a/CupOFMoCA-PROTAC/src/defog/src/main.py b/CupOFMoCA-PROTAC/src/defog/src/main.py new file mode 100644 index 0000000000000000000000000000000000000000..ebf520cc78a92a89218524b39f49e2f740cfa07b --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/main.py @@ -0,0 +1,293 @@ +import os +import pathlib +import warnings + +import torch + +torch.cuda.empty_cache() +torch.set_float32_matmul_precision('high') +import hydra +from omegaconf import DictConfig +import pytorch_lightning as pl +from pytorch_lightning import Trainer +from pytorch_lightning.callbacks import ModelCheckpoint +from pytorch_lightning.utilities.warnings import PossibleUserWarning + +from src import utils +from metrics.abstract_metrics import TrainAbstractMetricsDiscrete +from graph_discrete_flow_model import GraphDiscreteFlowModel +from models.extra_features import DummyExtraFeatures, ExtraFeatures + + +warnings.filterwarnings("ignore", category=PossibleUserWarning) + + +@hydra.main(version_base="1.3", config_path="../configs", config_name="config") +def main(cfg: DictConfig): + pl.seed_everything(cfg.train.seed) + dataset_config = cfg["dataset"] + + if dataset_config["name"] in [ + "sbm", + "comm20", + "planar", + "tree", + ]: + import graph_tool # noqa: F401 — only needed for spectre datasets + from analysis.visualization import NonMolecularVisualization + from datasets.spectre_dataset import ( + SpectreGraphDataModule, + SpectreDatasetInfos, + ) + from analysis.spectre_utils import ( + PlanarSamplingMetrics, + SBMSamplingMetrics, + Comm20SamplingMetrics, + TreeSamplingMetrics, + ) + + datamodule = SpectreGraphDataModule(cfg) + if dataset_config["name"] == "sbm": + sampling_metrics = SBMSamplingMetrics(datamodule) + elif dataset_config["name"] == "comm20": + sampling_metrics = Comm20SamplingMetrics(datamodule) + elif dataset_config["name"] == "planar": + sampling_metrics = PlanarSamplingMetrics(datamodule) + elif dataset_config["name"] == "tree": + sampling_metrics = TreeSamplingMetrics(datamodule) + else: + raise NotImplementedError( + f"Dataset {dataset_config['name']} not implemented" + ) + + dataset_infos = SpectreDatasetInfos(datamodule, dataset_config) + + train_metrics = TrainAbstractMetricsDiscrete() + visualization_tools = NonMolecularVisualization(dataset_name=cfg.dataset.name) + + extra_features = ExtraFeatures( + cfg.model.extra_features, + cfg.model.rrwp_steps, + dataset_info=dataset_infos, + ) + domain_features = DummyExtraFeatures() + + dataset_infos.compute_input_output_dims( + datamodule=datamodule, + extra_features=extra_features, + domain_features=domain_features, + ) + + + elif dataset_config["name"] in ["qm9", "guacamol", "moses", "zinc", "protac_linker"]: + from metrics.molecular_metrics import ( + TrainMolecularMetrics, + SamplingMolecularMetrics, + ) + from metrics.molecular_metrics_discrete import TrainMolecularMetricsDiscrete + from models.extra_features_molecular import ExtraMolecularFeatures + from analysis.visualization import MolecularVisualization + + if "qm9" in dataset_config["name"]: + from datasets import qm9_dataset + + datamodule = qm9_dataset.QM9DataModule(cfg) + dataset_infos = qm9_dataset.QM9infos(datamodule=datamodule, cfg=cfg) + dataset_smiles = qm9_dataset.get_smiles( + cfg=cfg, + datamodule=datamodule, + dataset_infos=dataset_infos, + evaluate_datasets=False, + ) + elif dataset_config["name"] == "guacamol": + from datasets import guacamol_dataset + + datamodule = guacamol_dataset.GuacamolDataModule(cfg) + dataset_infos = guacamol_dataset.Guacamolinfos(datamodule, cfg) + dataset_smiles = guacamol_dataset.get_smiles( + raw_dir=datamodule.train_dataset.raw_dir, + filter_dataset=cfg.dataset.filter, + ) + + elif dataset_config.name == "moses": + from datasets import moses_dataset + + datamodule = moses_dataset.MosesDataModule(cfg) + dataset_infos = moses_dataset.MOSESinfos(datamodule, cfg) + dataset_smiles = moses_dataset.get_smiles( + raw_dir=datamodule.train_dataset.raw_dir, + filter_dataset=cfg.dataset.filter, + ) + elif "zinc" in dataset_config["name"]: + from datasets import zinc_dataset + + datamodule = zinc_dataset.ZINCDataModule(cfg) + dataset_infos = zinc_dataset.ZINCinfos(datamodule=datamodule, cfg=cfg) + dataset_smiles = zinc_dataset.get_smiles( + cfg=cfg, + datamodule=datamodule, + dataset_infos=dataset_infos, + evaluate_datasets=False, + ) + elif dataset_config["name"] == "protac_linker": + from datasets import protac_dataset + + datamodule = protac_dataset.ProtacLinkerDataModule(cfg) + dataset_infos = protac_dataset.ProtacLinkerInfos( + datamodule, cfg, recompute_statistics=False + ) + dataset_smiles = protac_dataset.get_smiles( + raw_dir=datamodule.train_dataset.raw_dir + ) + else: + raise ValueError("Dataset not implemented") + + extra_features = ExtraFeatures( + cfg.model.extra_features, + cfg.model.rrwp_steps, + dataset_info=dataset_infos, + ) + domain_features = ExtraMolecularFeatures(dataset_infos=dataset_infos) + + dataset_infos.compute_input_output_dims( + datamodule=datamodule, + extra_features=extra_features, + domain_features=domain_features, + ) + + train_metrics = TrainMolecularMetricsDiscrete(dataset_infos) + + # We do not evaluate novelty during training + add_virtual_states = "absorbing" == cfg.model.transition + sampling_metrics = SamplingMolecularMetrics( + dataset_infos, dataset_smiles, cfg, add_virtual_states=add_virtual_states + ) + visualization_tools = MolecularVisualization( + cfg.dataset.remove_h, dataset_infos=dataset_infos + ) + + elif dataset_config["name"] == "tls": + from datasets import tls_dataset + from metrics.tls_metrics import TLSSamplingMetrics + from analysis.visualization import NonMolecularVisualization + + datamodule = tls_dataset.TLSDataModule(cfg) + dataset_infos = tls_dataset.TLSInfos(datamodule=datamodule) + + train_metrics = TrainAbstractMetricsDiscrete() + extra_features = ( + ExtraFeatures( + cfg.model.extra_features, + cfg.model.rrwp_steps, + dataset_info=dataset_infos, + ) + if cfg.model.extra_features is not None + else DummyExtraFeatures() + ) + domain_features = DummyExtraFeatures() + + sampling_metrics = TLSSamplingMetrics(datamodule) + + visualization_tools = NonMolecularVisualization(dataset_name=cfg.dataset.name) + + dataset_infos.compute_input_output_dims( + datamodule=datamodule, + extra_features=extra_features, + domain_features=domain_features, + ) + + else: + raise NotImplementedError("Unknown dataset {}".format(cfg["dataset"])) + + dataset_infos.compute_reference_metrics( + datamodule=datamodule, + sampling_metrics=sampling_metrics, + ) + + model_kwargs = { + "dataset_infos": dataset_infos, + "train_metrics": train_metrics, + "sampling_metrics": sampling_metrics, + "visualization_tools": visualization_tools, + "extra_features": extra_features, + "domain_features": domain_features, + "test_labels": ( + datamodule.test_labels + if ("qm9" in cfg.dataset.name and cfg.general.conditional) + else None + ), + } + + utils.create_folders(cfg) + model = GraphDiscreteFlowModel(cfg=cfg, **model_kwargs) + + callbacks = [] + if cfg.train.save_model: + _defog_root = pathlib.Path(os.path.realpath(__file__)).parent.parent + _ckpt_dir = getattr(cfg.general, 'checkpoint_dir', None) or str( + _defog_root / 'checkpoints' / cfg.general.name + ) + checkpoint_callback = ModelCheckpoint( + dirpath=_ckpt_dir, + filename="{epoch}", + save_top_k=-1, + every_n_epochs=cfg.general.sample_every_val + * cfg.general.check_val_every_n_epochs, + ) + callbacks.append(checkpoint_callback) + + if cfg.train.ema_decay > 0: + ema_callback = utils.EMA(decay=cfg.train.ema_decay) + callbacks.append(ema_callback) + + name = cfg.general.name + if name == "debug": + print("[WARNING]: Run is called 'debug' -- it will run with fast_dev_run. ") + + use_gpu = cfg.general.gpus > 0 and torch.cuda.is_available() + trainer = Trainer( + gradient_clip_val=cfg.train.clip_grad, + strategy="ddp_find_unused_parameters_true", # Needed to load old checkpoints + accelerator="gpu" if use_gpu else "cpu", + devices=cfg.general.gpus if use_gpu else 1, + max_epochs=cfg.train.n_epochs, + check_val_every_n_epoch=cfg.general.check_val_every_n_epochs, + fast_dev_run=name == "debug", + enable_progress_bar=False, + callbacks=callbacks, + log_every_n_steps=50 if name != "debug" else 1, + logger=[], + ) + + if not cfg.general.test_only and cfg.general.generated_path is None: + finetune_from = getattr(cfg.general, 'finetune_from', None) + if finetune_from: + # Load weights only — no epoch/optimizer state — for cross-dataset fine-tuning + ckpt = torch.load(finetune_from, map_location='cpu', weights_only=False) + current_state = model.state_dict() + ckpt_state = ckpt['state_dict'] + for k, v in current_state.items(): + if k not in ckpt_state or ckpt_state[k].shape != v.shape: + ckpt_state[k] = v + model.load_state_dict(ckpt_state) + trainer.fit(model, datamodule=datamodule) + else: + trainer.fit(model, datamodule=datamodule, ckpt_path=cfg.general.resume) + else: + # Start by evaluating test_only_path + trainer.test(model, datamodule=datamodule, ckpt_path=cfg.general.test_only) + if cfg.general.evaluate_all_checkpoints: + directory = pathlib.Path(cfg.general.test_only).parents[0] + print("Directory:", directory) + files_list = os.listdir(directory) + for file in files_list: + if ".ckpt" in file: + ckpt_path = os.path.join(directory, file) + if ckpt_path == cfg.general.test_only: + continue + print("Loading checkpoint", ckpt_path) + trainer.test(model, datamodule=datamodule, ckpt_path=ckpt_path) + + +if __name__ == "__main__": + main() diff --git a/CupOFMoCA-PROTAC/src/defog/src/metrics/__init__.py b/CupOFMoCA-PROTAC/src/defog/src/metrics/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/CupOFMoCA-PROTAC/src/defog/src/metrics/abstract_metrics.py b/CupOFMoCA-PROTAC/src/defog/src/metrics/abstract_metrics.py new file mode 100644 index 0000000000000000000000000000000000000000..f174ae9b4b906f3d3ae2bb087733f9400aa2a783 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/metrics/abstract_metrics.py @@ -0,0 +1,196 @@ +import torch +from torch import Tensor +from torch.nn import functional as F +from torch.nn import KLDivLoss +from torchmetrics import Metric, MeanSquaredError + + +class TrainAbstractMetricsDiscrete(torch.nn.Module): + def __init__(self): + super().__init__() + + def forward(self, masked_pred_X, masked_pred_E, true_X, true_E, log: bool): + pass + + def reset(self): + pass + + def log_epoch_metrics(self): + return None, None + + +class SumExceptBatchMetric(Metric): + def __init__(self): + super().__init__() + self.add_state("total_value", default=torch.tensor(0.0), dist_reduce_fx="sum") + self.add_state("total_samples", default=torch.tensor(0.0), dist_reduce_fx="sum") + + def update(self, values) -> None: + self.total_value += torch.sum(values) + self.total_samples += values.shape[0] + + def compute(self): + return self.total_value / self.total_samples + + +class SumExceptBatchMSE(MeanSquaredError): + def update(self, preds: Tensor, target: Tensor) -> None: + """Update state with predictions and targets. + + Args: + preds: Predictions from model + target: Ground truth values + """ + assert preds.shape == target.shape + sum_squared_error, n_obs = self._mean_squared_error_update(preds, target) + + self.sum_squared_error += sum_squared_error + self.total += n_obs + + def _mean_squared_error_update(self, preds: Tensor, target: Tensor): + """Updates and returns variables required to compute Mean Squared Error. Checks for same shape of input + tensors. + preds: Predicted tensor + target: Ground truth tensor + """ + diff = preds - target + sum_squared_error = torch.sum(diff * diff) + n_obs = preds.shape[0] + return sum_squared_error, n_obs + + +class SumExceptBatchKL(Metric): + def __init__(self): + super().__init__() + self.add_state("total_value", default=torch.tensor(0.0), dist_reduce_fx="sum") + self.add_state("total_samples", default=torch.tensor(0.0), dist_reduce_fx="sum") + + def update(self, p, q) -> None: + self.total_value += F.kl_div(q, p, reduction="sum") + self.total_samples += p.size(0) + + def compute(self): + return self.total_value / self.total_samples + + +class CrossEntropyMetric(Metric): + def __init__(self): + super().__init__() + self.add_state("total_ce", default=torch.tensor(0.0), dist_reduce_fx="sum") + self.add_state("total_samples", default=torch.tensor(0.0), dist_reduce_fx="sum") + + def update(self, preds: Tensor, target: Tensor, weight: Tensor = None) -> None: + """Update state with predictions and targets. + preds: Predictions from model (bs * n, d) or (bs * n * n, d) + target: Ground truth values (bs * n, d) or (bs * n * n, d).""" + target = torch.argmax(target, dim=-1) + if weight is not None: + output = F.cross_entropy( + preds, + target, + reduction="none", + weight=None, + ) + output = (output * weight).sum() + else: + output = F.cross_entropy( + preds, + target, + reduction="sum", + weight=None, + ) + # output = F.cross_entropy(preds, target, reduction="sum") + self.total_ce += output + self.total_samples += preds.size(0) + + def compute(self): + return self.total_ce / self.total_samples + + +class KLDMetric(Metric): + def __init__(self): + super().__init__() + self.add_state("total_ce", default=torch.tensor(0.0), dist_reduce_fx="sum") + self.add_state("total_samples", default=torch.tensor(0.0), dist_reduce_fx="sum") + + def update(self, preds: Tensor, target: Tensor, weight: Tensor = None) -> None: + """Update state with predictions and targets. + preds: Predictions from model (bs * n, d) or (bs * n * n, d) + target: Ground truth values (bs * n, d) or (bs * n * n, d).""" + # target = torch.argmax(target, dim=-1) + if weight is not None: + output = KLDivLoss(reduction="none")( + preds, + target, + ) + output = (output * weight).sum() + else: + output = KLDivLoss(reduction="none")( + preds, + target, + ) + + output[output.isnan()] = 0 # zero-out masked places + + output = output.sum() + # output = F.cross_entropy(preds, target, reduction="sum") + self.total_ce += output + self.total_samples += preds.size(0) + + def compute(self): + return self.total_ce / self.total_samples + + +class ProbabilityMetric(Metric): + def __init__(self): + """This metric is used to track the marginal predicted probability of a class during training.""" + super().__init__() + self.add_state("prob", default=torch.tensor(0.0), dist_reduce_fx="sum") + self.add_state("total", default=torch.tensor(0.0), dist_reduce_fx="sum") + + def update(self, preds: Tensor) -> None: + self.prob += preds.sum() + self.total += preds.numel() + + def compute(self): + return self.prob / self.total + + +class NLL(Metric): + def __init__(self): + super().__init__() + self.add_state("total_nll", default=torch.tensor(0.0), dist_reduce_fx="sum") + self.add_state("total_samples", default=torch.tensor(0.0), dist_reduce_fx="sum") + + def update(self, batch_nll) -> None: + self.total_nll += torch.sum(batch_nll) + self.total_samples += batch_nll.numel() + + def compute(self): + return self.total_nll / self.total_samples + + +def compute_ratios(gen_metrics, ref_metrics, metrics_keys): + print("Computing ratios of metrics: ", metrics_keys) + if ref_metrics is not None and len(metrics_keys) > 0: + ratios = {} + for key in metrics_keys: + try: + ref_metric = round(ref_metrics[key], 4) + except: + print(key, "not found") + continue + if ref_metric != 0.0: + ratios[key + "_ratio"] = gen_metrics[key] / ref_metric + else: + print(f"WARNING: Reference {key} is 0. Skipping its ratio.") + if len(ratios) > 0: + ratios["average_ratio"] = sum(ratios.values()) / len(ratios) + else: + ratios["average_ratio"] = -1 + print(f"WARNING: no ratio being saved.") + else: + print("WARNING: No reference metrics for ratio computation.") + ratios = {} + + return ratios diff --git a/CupOFMoCA-PROTAC/src/defog/src/metrics/molecular_metrics.py b/CupOFMoCA-PROTAC/src/defog/src/metrics/molecular_metrics.py new file mode 100644 index 0000000000000000000000000000000000000000..7f4699495166015c13e9e3e2be2d76809da90cb1 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/metrics/molecular_metrics.py @@ -0,0 +1,584 @@ +import os + +from rdkit import Chem +from torchmetrics import MeanSquaredError, MeanAbsoluteError +import time +import warnings + +### packages for visualization +from analysis.rdkit_functions import compute_molecular_metrics +import torch +from torchmetrics import Metric, MetricCollection +from torch import Tensor +import wandb +import torch.nn as nn +import numpy as np +import pandas as pd + +# import fcd + +from metrics.abstract_metrics import compute_ratios + + +class TrainMolecularMetrics(nn.Module): + def __init__(self, remove_h): + super().__init__() + self.train_atom_metrics = AtomMetrics(remove_h) + self.train_bond_metrics = BondMetrics() + + def forward( + self, + masked_pred_epsX, + masked_pred_epsE, + pred_y, + true_epsX, + true_epsE, + true_y, + log: bool, + ): + self.train_atom_metrics(masked_pred_epsX, true_epsX) + self.train_bond_metrics(masked_pred_epsE, true_epsE) + if log: + to_log = {} + for key, val in self.train_atom_metrics.compute().items(): + to_log["train/" + key] = val.item() + for key, val in self.train_bond_metrics.compute().items(): + to_log["train/" + key] = val.item() + if wandb.run: + wandb.log(to_log, commit=False) + + def reset(self): + for metric in [self.train_atom_metrics, self.train_bond_metrics]: + metric.reset() + + def log_epoch_metrics(self): + epoch_atom_metrics = self.train_atom_metrics.compute() + epoch_bond_metrics = self.train_bond_metrics.compute() + + to_log = {} + for key, val in epoch_atom_metrics.items(): + to_log["train_epoch/epoch" + key] = val.item() + for key, val in epoch_bond_metrics.items(): + to_log["train_epoch/epoch" + key] = val.item() + + if wandb.run: + wandb.log(to_log, commit=False) + + for key, val in epoch_atom_metrics.items(): + epoch_atom_metrics[key] = f"{val.item() :.3f}" + for key, val in epoch_bond_metrics.items(): + epoch_bond_metrics[key] = f"{val.item() :.3f}" + + return epoch_atom_metrics, epoch_bond_metrics + + +class SamplingMolecularMetrics(nn.Module): + def __init__(self, dataset_infos, dataset_smiles, cfg, add_virtual_states=False): + super().__init__() + di = dataset_infos + self.generated_n_dist = GeneratedNDistribution(di.max_n_nodes) + num_node_types = ( + di.output_dims["X"] + 1 if add_virtual_states else di.output_dims["X"] + ) + self.generated_node_dist = GeneratedNodesDistribution(num_node_types) + num_edge_types = ( + di.output_dims["E"] + 1 if add_virtual_states else di.output_dims["E"] + ) + self.generated_edge_dist = GeneratedEdgesDistribution(num_edge_types) + self.generated_valency_dist = ValencyDistribution(di.max_n_nodes) + self.cfg = cfg + + n_target_dist = di.n_nodes.type_as(self.generated_n_dist.n_dist) + n_target_dist = n_target_dist / torch.sum(n_target_dist) + self.register_buffer("n_target_dist", n_target_dist) + + node_target_dist = di.node_types.type_as(self.generated_node_dist.node_dist) + node_target_dist = node_target_dist / torch.sum(node_target_dist) + self.register_buffer("node_target_dist", node_target_dist) + if add_virtual_states: + node_target_dist = torch.cat([node_target_dist, torch.tensor([0.0])]) + + edge_target_dist = di.edge_types.type_as(self.generated_edge_dist.edge_dist) + edge_target_dist = edge_target_dist / torch.sum(edge_target_dist) + self.register_buffer("edge_target_dist", edge_target_dist) + if add_virtual_states: + edge_target_dist = torch.cat([edge_target_dist, torch.tensor([0.0])]) + + valency_target_dist = di.valency_distribution.type_as( + self.generated_valency_dist.edgepernode_dist + ) + valency_target_dist = valency_target_dist / torch.sum(valency_target_dist) + self.register_buffer("valency_target_dist", valency_target_dist) + self.n_dist_mae = HistogramsMAE(n_target_dist) + self.node_dist_mae = HistogramsMAE(node_target_dist) + self.edge_dist_mae = HistogramsMAE(edge_target_dist) + self.valency_dist_mae = HistogramsMAE(valency_target_dist) + + self.train_smiles = dataset_smiles["train"] + self.val_smiles = dataset_smiles["val"] + self.test_smiles = dataset_smiles["test"] + self.dataset_info = di + + def forward( + self, + molecules: list, + ref_metrics, + name, + current_epoch, + val_counter, + local_rank, + test=False, + labels=None, + ): + stability, rdkit_metrics, all_smiles, to_log = compute_molecular_metrics( + molecules, self.train_smiles, self.dataset_info, labels, self.cfg, test + ) + + if test and local_rank == 0: + with open(r"final_smiles.txt", "w") as fp: + for smiles in all_smiles: + # write each item on a new line + fp.write("%s\n" % smiles) + print("All smiles saved") + + print(all_smiles) + df = pd.DataFrame(all_smiles, columns=["SMILES"]) + df.to_csv("final_smiles.csv", index=False) + print("All SMILES saved to CSV") + + # self.dataset_info.compute_fcd = True + self.dataset_info.compute_fcd = False + if self.dataset_info.compute_fcd: + to_log["fcd"] = compute_fcd( + val_smiles=self.test_smiles if test else self.val_smiles, + generated_smiles=all_smiles, + # val_smiles=self.test_smiles, + # generated_smiles=self.train_smiles, + ) + else: + print("FCD computation is disabled. Skipping.") + to_log["fcd"] = -1 + + print("fcd", to_log["fcd"]) + + print("Starting custom metrics") + self.generated_n_dist(molecules) + generated_n_dist = self.generated_n_dist.compute() + self.n_dist_mae(generated_n_dist) + + self.generated_node_dist(molecules) + generated_node_dist = self.generated_node_dist.compute() + self.node_dist_mae(generated_node_dist) + + self.generated_edge_dist(molecules) + generated_edge_dist = self.generated_edge_dist.compute() + self.edge_dist_mae(generated_edge_dist) + + self.generated_valency_dist(molecules) + generated_valency_dist = self.generated_valency_dist.compute() + self.valency_dist_mae(generated_valency_dist) + + for i, atom_type in enumerate(self.dataset_info.atom_encoder.keys()): + generated_probability = generated_node_dist[i] + target_probability = self.node_target_dist[i] + to_log[f"molecular_metrics/{atom_type}_dist"] = ( + generated_probability - target_probability + ).item() + + for j, bond_type in enumerate( + ["No bond", "Single", "Double", "Triple", "Aromatic"] + # ["No bond", "Single", "Double", "Triple"] + ): + if j < len(generated_edge_dist): + generated_probability = generated_edge_dist[j] + target_probability = self.edge_target_dist[j] + to_log[f"molecular_metrics/bond_{bond_type}_dist"] = ( + generated_probability - target_probability + ).item() + + for valency in range(6): + generated_probability = generated_valency_dist[valency] + target_probability = self.valency_target_dist[valency] + to_log[f"molecular_metrics/valency_{valency}_dist"] = ( + generated_probability - target_probability + ).item() + + n_mae = self.n_dist_mae.compute() + node_mae = self.node_dist_mae.compute() + edge_mae = self.edge_dist_mae.compute() + valency_mae = self.valency_dist_mae.compute() + + ratios = compute_ratios( + gen_metrics=to_log, + ref_metrics=ref_metrics["test"] if test else ref_metrics["val"], + metrics_keys=["fcd"] if self.dataset_info.compute_fcd else [], + ) + to_log.update(ratios) + + if wandb.run: + wandb.log(to_log, commit=False) + wandb.run.summary["Gen n distribution"] = generated_n_dist + wandb.run.summary["Gen node distribution"] = generated_node_dist + wandb.run.summary["Gen edge distribution"] = generated_edge_dist + wandb.run.summary["Gen valency distribution"] = generated_valency_dist + + wandb.log( + { + "basic_metrics/n_mae": n_mae, + "basic_metrics/node_mae": node_mae, + "basic_metrics/edge_mae": edge_mae, + "basic_metrics/valency_mae": valency_mae, + }, + commit=False, + ) + + if local_rank == 0: + print("Custom metrics computed.") + if local_rank == 0: + valid_unique_molecules = rdkit_metrics[1] + text_filename = f"graphs/{name}/valid_unique_molecules_e{current_epoch}_b{val_counter}.txt" + if not os.path.exists(os.path.dirname(text_filename)): + os.makedirs(os.path.dirname(text_filename)) + textfile = open( + text_filename, + "w", + ) + textfile.writelines(valid_unique_molecules) + textfile.close() + print("Stability metrics:", stability, "--", rdkit_metrics[0]) + + return to_log + + def reset(self): + for metric in [ + self.n_dist_mae, + self.node_dist_mae, + self.edge_dist_mae, + self.valency_dist_mae, + ]: + metric.reset() + + +def compute_fcd(val_smiles, generated_smiles): + """smiles have must be a list of str""" + + print("Starting FCD computation") + start = time.time() + + # not using fcd.canonical_smiles because both smiles are already in canonical form (result from the Chem.MolToSmiles) + # filter out None values (not sanitizable molecules) + generated_smiles = [smile for smile in generated_smiles if smile is not None] + + # supress warnings + with warnings.catch_warnings(): + warnings.simplefilter("ignore", category=RuntimeWarning) + try: + fcd_score = fcd.get_fcd(generated_smiles, val_smiles) + except Exception as e: + print(f"Error in FCD computation. Setting FCD to -1.") + fcd_score = -1 + + end = time.time() + print("FCD computation time:", end - start, "FCD score is", fcd_score) + + return fcd_score + +class GeneratedNDistribution(Metric): + full_state_update = False + + def __init__(self, max_n): + super().__init__() + self.add_state( + "n_dist", + default=torch.zeros(max_n + 1, dtype=torch.float), + dist_reduce_fx="sum", + ) + + def update(self, molecules): + for molecule in molecules: + atom_types, _ = molecule + n = atom_types.shape[0] + self.n_dist[n] += 1 + + def compute(self): + return self.n_dist / torch.sum(self.n_dist) + + +class GeneratedNodesDistribution(Metric): + full_state_update = False + + def __init__(self, num_atom_types): + super().__init__() + self.add_state( + "node_dist", + default=torch.zeros(num_atom_types, dtype=torch.float), + dist_reduce_fx="sum", + ) + + def update(self, molecules): + for molecule in molecules: + atom_types, _ = molecule + + for atom_type in atom_types: + assert ( + int(atom_type) != -1 + ), "Mask error, the molecules should already be masked at the right shape" + self.node_dist[int(atom_type)] += 1 + + def compute(self): + return self.node_dist / torch.sum(self.node_dist) + + +class GeneratedEdgesDistribution(Metric): + full_state_update = False + + def __init__(self, num_edge_types): + super().__init__() + self.add_state( + "edge_dist", + default=torch.zeros(num_edge_types, dtype=torch.float), + dist_reduce_fx="sum", + ) + + def update(self, molecules): + for molecule in molecules: + _, edge_types = molecule + mask = torch.ones_like(edge_types) + mask = torch.triu(mask, diagonal=1).bool() + edge_types_ = edge_types[mask] + unique_edge_types, counts = torch.unique(edge_types_, return_counts=True) + for type, count in zip(unique_edge_types, counts): + self.edge_dist[type] += count + + def compute(self): + return self.edge_dist / torch.sum(self.edge_dist) + + +class MeanNumberEdge(Metric): + full_state_update = False + + def __init__(self): + super().__init__() + self.add_state("total_edge", default=torch.tensor(0.0), dist_reduce_fx="sum") + self.add_state("total_samples", default=torch.tensor(0.0), dist_reduce_fx="sum") + + def update(self, molecules, weight=1.0) -> None: + for molecule in molecules: + _, edge_types = molecule + triu_edge_types = torch.triu(edge_types, diagonal=1) + bonds = torch.nonzero(triu_edge_types) + self.total_edge += len(bonds) + self.total_samples += len(molecules) + + def compute(self): + return self.total_edge / self.total_samples + + +class ValencyDistribution(Metric): + full_state_update = False + + def __init__(self, max_n): + super().__init__() + self.add_state( + "edgepernode_dist", + default=torch.zeros(3 * max_n - 2, dtype=torch.float), + dist_reduce_fx="sum", + ) + + def update(self, molecules) -> None: + for molecule in molecules: + _, edge_types = molecule + edge_types_ = edge_types.clone() + edge_types_[edge_types == 4] = 1.5 + edge_types_[edge_types == 5] = 0.0 # zero out virtual states + valencies = torch.sum(edge_types_, dim=0) + unique, counts = torch.unique(valencies, return_counts=True) + for valency, count in zip(unique, counts): + self.edgepernode_dist[valency] += count + + def compute(self): + return self.edgepernode_dist / torch.sum(self.edgepernode_dist) + + +class HistogramsMAE(MeanAbsoluteError): + def __init__(self, target_histogram, **kwargs): + """Compute the distance between histograms.""" + super().__init__(**kwargs) + assert (target_histogram.sum() - 1).abs() < 1e-3 + self.target_histogram = target_histogram + + def update(self, pred): + pred = pred / pred.sum() + self.target_histogram = self.target_histogram.type_as(pred) + super().update(pred, self.target_histogram) + + +class MSEPerClass(MeanSquaredError): + full_state_update = False + + def __init__(self, class_id): + super().__init__() + self.class_id = class_id + + def update(self, preds: Tensor, target: Tensor) -> None: + """Update state with predictions and targets. + + Args: + preds: Predictions from model + target: Ground truth values + """ + preds = preds[..., self.class_id] + target = target[..., self.class_id] + super().update(preds, target) + + +class HydroMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class CarbonMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class NitroMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class OxyMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class FluorMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class BoronMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class BrMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class ClMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class IodineMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class PhosphorusMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class SulfurMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class SeMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class SiMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +# Bonds MSE + + +class NoBondMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class SingleMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class DoubleMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class TripleMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class AromaticMSE(MSEPerClass): + def __init__(self, i): + super().__init__(i) + + +class AtomMetrics(MetricCollection): + def __init__(self, dataset_infos): + remove_h = dataset_infos.remove_h + self.atom_decoder = dataset_infos.atom_decoder + num_atom_types = len(self.atom_decoder) + + types = { + "H": 0, + "C": 1, + "N": 2, + "O": 3, + "F": 4, + "B": 5, + "Br": 6, + "Cl": 7, + "I": 8, + "P": 9, + "S": 10, + "Se": 11, + "Si": 12, + } + + class_dict = { + "H": HydroMSE, + "C": CarbonMSE, + "N": NitroMSE, + "O": OxyMSE, + "F": FluorMSE, + "B": BoronMSE, + "Br": BrMSE, + "Cl": ClMSE, + "I": IodineMSE, + "P": PhosphorusMSE, + "S": SulfurMSE, + "Se": SeMSE, + "Si": SiMSE, + } + + metrics_list = [] + for i, atom_type in enumerate(self.atom_decoder): + metrics_list.append(class_dict[atom_type](i)) + + super().__init__(metrics_list) + + +class BondMetrics(MetricCollection): + def __init__(self): + mse_no_bond = NoBondMSE(0) + mse_SI = SingleMSE(1) + mse_DO = DoubleMSE(2) + mse_TR = TripleMSE(3) + mse_AR = AromaticMSE(4) + super().__init__([mse_no_bond, mse_SI, mse_DO, mse_TR, mse_AR]) + + +if __name__ == "__main__": + from torchmetrics.utilities import check_forward_full_state_property diff --git a/CupOFMoCA-PROTAC/src/defog/src/metrics/molecular_metrics_discrete.py b/CupOFMoCA-PROTAC/src/defog/src/metrics/molecular_metrics_discrete.py new file mode 100644 index 0000000000000000000000000000000000000000..c79888b0cbc6f69c9f8f4f878ffb6a1bde123c55 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/metrics/molecular_metrics_discrete.py @@ -0,0 +1,208 @@ +import torch +from torchmetrics import Metric, MetricCollection +from torch import Tensor +import wandb +import torch.nn as nn + + +class CEPerClass(Metric): + full_state_update = False + + def __init__(self, class_id): + super().__init__() + self.class_id = class_id + self.add_state("total_ce", default=torch.tensor(0.0), dist_reduce_fx="sum") + self.add_state("total_samples", default=torch.tensor(0.0), dist_reduce_fx="sum") + self.softmax = torch.nn.Softmax(dim=-1) + self.binary_cross_entropy = torch.nn.BCELoss(reduction="sum") + + def update(self, preds: Tensor, target: Tensor) -> None: + """Update state with predictions and targets. + Args: + preds: Predictions from model (bs, n, d) or (bs, n, n, d) + target: Ground truth values (bs, n, d) or (bs, n, n, d) + """ + target = target.reshape(-1, target.shape[-1]) + mask = (target != 0.0).any(dim=-1) + + prob = self.softmax(preds)[..., self.class_id] + prob = prob.flatten()[mask] + + target = target[:, self.class_id] + target = target[mask] + + output = self.binary_cross_entropy(prob, target) + self.total_ce += output + self.total_samples += prob.numel() + + def compute(self): + return self.total_ce / self.total_samples + + +class HydrogenCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class CarbonCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class NitroCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class OxyCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class FluorCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class BoronCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class BrCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class ClCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class IodineCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class PhosphorusCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class SulfurCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class SeCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class SiCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class NoBondCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class SingleCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class DoubleCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class TripleCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class AromaticCE(CEPerClass): + def __init__(self, i): + super().__init__(i) + + +class AtomMetricsCE(MetricCollection): + def __init__(self, dataset_infos): + atom_decoder = dataset_infos.atom_decoder + + class_dict = { + "H": HydrogenCE, + "C": CarbonCE, + "N": NitroCE, + "O": OxyCE, + "F": FluorCE, + "B": BoronCE, + "Br": BrCE, + "Cl": ClCE, + "I": IodineCE, + "P": PhosphorusCE, + "S": SulfurCE, + "Se": SeCE, + "Si": SiCE, + } + + metrics_list = [] + for i, atom_type in enumerate(atom_decoder): + metrics_list.append(class_dict[atom_type](i)) + super().__init__(metrics_list) + + +class BondMetricsCE(MetricCollection): + def __init__(self): + ce_no_bond = NoBondCE(0) + ce_SI = SingleCE(1) + ce_DO = DoubleCE(2) + ce_TR = TripleCE(3) + # ce_AR = AromaticCE(4) + # super().__init__([ce_no_bond, ce_SI, ce_DO, ce_TR, ce_AR]) + super().__init__([ce_no_bond, ce_SI, ce_DO, ce_TR]) + + +class TrainMolecularMetricsDiscrete(nn.Module): + def __init__(self, dataset_infos): + super().__init__() + self.train_atom_metrics = AtomMetricsCE(dataset_infos=dataset_infos) + self.train_bond_metrics = BondMetricsCE() + + def forward(self, masked_pred_X, masked_pred_E, true_X, true_E, log: bool): + self.train_atom_metrics(masked_pred_X, true_X) + self.train_bond_metrics(masked_pred_E, true_E) + if log: + to_log = {} + for key, val in self.train_atom_metrics.compute().items(): + to_log["train/" + key] = val.item() + for key, val in self.train_bond_metrics.compute().items(): + to_log["train/" + key] = val.item() + if wandb.run: + wandb.log(to_log, commit=False) + + def reset(self): + for metric in [self.train_atom_metrics, self.train_bond_metrics]: + metric.reset() + + def log_epoch_metrics(self): + epoch_atom_metrics = self.train_atom_metrics.compute() + epoch_bond_metrics = self.train_bond_metrics.compute() + + to_log = {} + for key, val in epoch_atom_metrics.items(): + to_log["train_epoch/" + key] = val.item() + for key, val in epoch_bond_metrics.items(): + to_log["train_epoch/" + key] = val.item() + if wandb.run: + wandb.log(to_log, commit=False) + + for key, val in epoch_atom_metrics.items(): + epoch_atom_metrics[key] = val.item() + for key, val in epoch_bond_metrics.items(): + epoch_bond_metrics[key] = val.item() + + return epoch_atom_metrics, epoch_bond_metrics diff --git a/CupOFMoCA-PROTAC/src/defog/src/metrics/tls_metrics.py b/CupOFMoCA-PROTAC/src/defog/src/metrics/tls_metrics.py new file mode 100644 index 0000000000000000000000000000000000000000..a04f63ca65158cdcc87c89f0043c31aab5d13a36 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/metrics/tls_metrics.py @@ -0,0 +1,194 @@ +import copy +from collections import Counter +from typing import List + +import networkx as nx +import numpy as np +import scipy.sparse as sp +import wandb +import torch +from torch import Tensor +from torchmetrics import MeanMetric + +from datasets.tls_dataset import CellGraph +from analysis.spectre_utils import PlanarSamplingMetrics +from analysis.spectre_utils import is_planar_graph + + +class TLSSamplingMetrics(PlanarSamplingMetrics): + def __init__(self, datamodule): + super().__init__(datamodule) + self.train_cell_graphs = self.loader_to_cell_graphs( + datamodule.train_dataloader() + ) + self.val_cell_graphs = self.loader_to_cell_graphs(datamodule.val_dataloader()) + self.test_cell_graphs = self.loader_to_cell_graphs(datamodule.test_dataloader()) + + def loader_to_cell_graphs(self, loader): + cell_graphs = [] + for batch in loader: + for tg_graph in batch.to_data_list(): + cell_graph = CellGraph.from_torch_geometric(tg_graph) + cell_graphs.append(cell_graph) + + return cell_graphs + + def is_cell_graph_valid(self, cg: CellGraph): + # connected and planar + return is_planar_graph(cg) + + def forward( + self, + generated_graphs: list, + ref_metrics, + name, + current_epoch, + val_counter, + local_rank, + test=False, + labels=None, + ): + + # Unattributed graphs specific + to_log = super().forward( + generated_graphs, + ref_metrics, + name, + current_epoch, + val_counter, + local_rank, + test, + labels, + ) + + # Cell graph specific + reference_cgs = self.test_cell_graphs if test else self.val_cell_graphs + generated_cgs = [] + if local_rank == 0: + print("Building generated cell graphs...") + for graph in generated_graphs: + generated_cgs.append(CellGraph.from_dense_graph(graph)) + + # TODO: Implement these metrics with torchmetrics for parallelization + generated_labels = torch.tensor([cg.to_label() for cg in generated_cgs]) + ambiguous_gen_cgs = sum( + [(cg_label == -1).int() for cg_label in generated_labels] + ).item() + if labels is not None: + true_labels = torch.tensor(labels) + high_tls_idxs = true_labels == 1 + low_tls_idxs = true_labels == 0 + total_tls_acc = (generated_labels == true_labels).float().mean().item() + high_tls_acc = ( + (generated_labels[high_tls_idxs] == true_labels[high_tls_idxs]) + .float() + .mean() + .item() + ) + low_tls_acc = ( + (generated_labels[low_tls_idxs] == true_labels[low_tls_idxs]) + .float() + .mean() + .item() + ) + else: + total_tls_acc = -1 + high_tls_acc = -1 + low_tls_acc = -1 + + # Compute novelty and uniqueness + if local_rank == 0: + print("Computing uniqueness, novelty and validity for cell graphs...") + frac_novel = eval_fraction_novel_cell_graphs( + generated_cell_graphs=generated_cgs, + train_cell_graphs=self.train_cell_graphs, + ) + ( + frac_unique, + frac_unique_and_novel, + frac_unique_and_novel_valid, + ) = eval_fraction_unique_novel_valid_cell_graphs( + generated_cell_graphs=generated_cgs, + train_cell_graphs=self.train_cell_graphs, + valid_cg_fn=self.is_cell_graph_valid, + ) + + tls_to_log = { + "tls_metrics/total_tls_acc": total_tls_acc, + "tls_metrics/high_tls_acc": high_tls_acc, + "tls_metrics/low_tls_acc": low_tls_acc, + "tls_metrics/num_ambiguous_tls": ambiguous_gen_cgs, + "tls_metrics/frac_novel": frac_novel, + "tls_metrics/frac_unique": frac_unique, + "tls_metrics/frac_unique_and_novel": frac_unique_and_novel, + "tls_metrics/frac_unique_and_novel_valid": frac_unique_and_novel_valid, + } + + print(f"TLS sampling metrics: {tls_to_log}") + if wandb.run: + # only log TLS sampling metrics because others are already logged by planar sampling metrics + wandb.log(tls_to_log, commit=False) + + to_log.update(tls_to_log) + + return to_log + + +# specific for cell graphs (isomorphism function is of cell graphs) +def eval_fraction_novel_cell_graphs(generated_cell_graphs, train_cell_graphs): + count_non_novel = 0 + for gen_cg in generated_cell_graphs: + for train_cg in train_cell_graphs: + if nx.faster_could_be_isomorphic(train_cg, gen_cg): + if gen_cg.is_isomorphic(train_cg): + count_non_novel += 1 + break + return 1 - count_non_novel / len(generated_cell_graphs) + + +# specific for cell graphs (isomorphism function is of cell graphs) +def eval_fraction_unique_novel_valid_cell_graphs( + generated_cell_graphs, + train_cell_graphs, + valid_cg_fn, +): + count_non_unique = 0 + count_not_novel = 0 + count_not_valid = 0 + for cg_idx, gen_cg in enumerate(generated_cell_graphs): + is_unique = True + for gen_cg_seen in generated_cell_graphs[:cg_idx]: + # test =gen_cg.is_isomorphic(gen_cg_seen) + # print(test) + # breakpoint() + if nx.faster_could_be_isomorphic(gen_cg_seen, gen_cg): + # we also need to consider phenotypes of nodes + if gen_cg.is_isomorphic(gen_cg_seen): + count_non_unique += 1 + is_unique = False + break + if is_unique: + is_novel = True + for train_cg in train_cell_graphs: + if nx.faster_could_be_isomorphic(train_cg, gen_cg): + if gen_cg.is_isomorphic(train_cg): + count_not_novel += 1 + is_novel = False + break + if is_novel: + if not valid_cg_fn(gen_cg): + count_not_valid += 1 + + frac_unique = 1 - count_non_unique / len(generated_cell_graphs) + frac_unique_non_isomorphic = frac_unique - count_not_novel / len( + generated_cell_graphs + ) + frac_unique_non_isomorphic_valid = ( + frac_unique_non_isomorphic - count_not_valid / len(generated_cell_graphs) + ) + + return ( + frac_unique, + frac_unique_non_isomorphic, + frac_unique_non_isomorphic_valid, + ) diff --git a/CupOFMoCA-PROTAC/src/defog/src/metrics/train_metrics.py b/CupOFMoCA-PROTAC/src/defog/src/metrics/train_metrics.py new file mode 100644 index 0000000000000000000000000000000000000000..857fca25f6844022af169ea7045823609912c794 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/metrics/train_metrics.py @@ -0,0 +1,118 @@ +import time + +import wandb +import torch +from torch import Tensor +import torch.nn as nn +from torchmetrics import Metric, MeanSquaredError, MetricCollection + +from metrics.abstract_metrics import ( + CrossEntropyMetric, + KLDMetric, +) + + +class NodeMSE(MeanSquaredError): + def __init__(self, *args): + super().__init__(*args) + + +class EdgeMSE(MeanSquaredError): + def __init__(self, *args): + super().__init__(*args) + + +class TrainLossDiscrete(nn.Module): + """Train with Cross entropy""" + + def __init__(self, lambda_train, kld=False): + super().__init__() + self.lambda_train = lambda_train + if not kld: + self.node_loss = CrossEntropyMetric() + self.edge_loss = CrossEntropyMetric() + else: + self.node_loss = KLDMetric() + self.edge_loss = KLDMetric() + self.y_loss = CrossEntropyMetric() + + def forward( + self, + masked_pred_X, + masked_pred_E, + pred_y, + true_X, + true_E, + true_y, + log: bool, + ): + """Compute train metrics + masked_pred_X : tensor -- (bs, n, dx) + masked_pred_E : tensor -- (bs, n, n, de) + pred_y : tensor -- (bs, ) + true_X : tensor -- (bs, n, dx) + true_E : tensor -- (bs, n, n, de) + true_y : tensor -- (bs, ) + log : boolean.""" + true_X = torch.reshape(true_X, (-1, true_X.size(-1))) # (bs * n, dx) + true_E = torch.reshape(true_E, (-1, true_E.size(-1))) # (bs * n * n, de) + masked_pred_X = torch.reshape( + masked_pred_X, (-1, masked_pred_X.size(-1)) + ) # (bs * n, dx) + masked_pred_E = torch.reshape( + masked_pred_E, (-1, masked_pred_E.size(-1)) + ) # (bs * n * n, de) + + # Remove masked rows + mask_X = (true_X != 0.0).any(dim=-1) + mask_E = (true_E != 0.0).any(dim=-1) + + flat_true_X = true_X[mask_X, :] + flat_pred_X = masked_pred_X[mask_X, :] + + flat_true_E = true_E[mask_E, :] + flat_pred_E = masked_pred_E[mask_E, :] + + loss_X = self.node_loss(flat_pred_X, flat_true_X) if true_X.numel() > 0 else 0.0 + loss_E = self.edge_loss(flat_pred_E, flat_true_E) if true_E.numel() > 0 else 0.0 + loss_y = self.y_loss(pred_y, true_y) if pred_y.numel() > 0 else 0.0 + + if log: + to_log = { + "train_loss/batch_CE": (loss_X + loss_E + loss_y).detach(), + "train_loss/X_CE": ( + self.node_loss.compute() if true_X.numel() > 0 else -1 + ), + "train_loss/E_CE": ( + self.edge_loss.compute() if true_E.numel() > 0 else -1 + ), + "train_loss/y_CE": self.y_loss.compute() if true_y.numel() > 0 else -1, + } + if wandb.run: + wandb.log(to_log, commit=True) + return loss_X + self.lambda_train[0] * loss_E + self.lambda_train[1] * loss_y + + def reset(self): + for metric in [self.node_loss, self.edge_loss, self.y_loss]: + metric.reset() + + def log_epoch_metrics(self): + epoch_node_loss = ( + self.node_loss.compute() if self.node_loss.total_samples > 0 else -1 + ) + epoch_edge_loss = ( + self.edge_loss.compute() if self.edge_loss.total_samples > 0 else -1 + ) + epoch_y_loss = ( + self.y_loss.compute() if self.y_loss.total_samples > 0 else -1 + ) + + to_log = { + "train_epoch/x_CE": epoch_node_loss, + "train_epoch/E_CE": epoch_edge_loss, + "train_epoch/y_CE": epoch_y_loss, + } + if wandb.run: + wandb.log(to_log, commit=False) + + return to_log diff --git a/CupOFMoCA-PROTAC/src/defog/src/models/__init__.py b/CupOFMoCA-PROTAC/src/defog/src/models/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/CupOFMoCA-PROTAC/src/defog/src/models/extra_features.py b/CupOFMoCA-PROTAC/src/defog/src/models/extra_features.py new file mode 100644 index 0000000000000000000000000000000000000000..8453623276d9f5209518e7465e9ae897739e902b --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/models/extra_features.py @@ -0,0 +1,439 @@ +import torch +from src import utils + + +class DummyExtraFeatures: + def __init__(self): + """This class does not compute anything, just returns empty tensors.""" + + def __call__(self, noisy_data): + X = noisy_data["X_t"] + E = noisy_data["E_t"] + y = noisy_data["y_t"] + empty_x = X.new_zeros((*X.shape[:-1], 0)) + empty_e = E.new_zeros((*E.shape[:-1], 0)) + empty_y = y.new_zeros((y.shape[0], 0)) + return utils.PlaceHolder(X=empty_x, E=empty_e, y=empty_y) + + +class ExtraFeatures: + def __init__(self, extra_features_type, rrwp_steps, dataset_info): + self.max_n_nodes = dataset_info.max_n_nodes + self.ncycles = NodeCycleFeatures() + self.features_type = extra_features_type + self.rrwp_steps = rrwp_steps + self.RRWP = RRWPFeatures() + self.RWP = RRWPFeatures(normalize=False) + if extra_features_type in ["eigenvalues", "all"]: + self.eigenfeatures = EigenFeatures(mode=extra_features_type) + + def __call__(self, noisy_data): + n = noisy_data["node_mask"].sum(dim=1).unsqueeze(1) / self.max_n_nodes + x_cycles, y_cycles = self.ncycles(noisy_data) # (bs, n_cycles) + + if self.features_type == "cycles": + E = noisy_data["E_t"] + extra_edge_attr = torch.zeros((*E.shape[:-1], 0)).type_as(E) + return utils.PlaceHolder( + X=x_cycles, E=extra_edge_attr, y=torch.hstack((n, y_cycles)) + ) + + elif self.features_type == "eigenvalues": + eigenfeatures = self.eigenfeatures(noisy_data) + E = noisy_data["E_t"] + extra_edge_attr = torch.zeros((*E.shape[:-1], 0)).type_as(E) + n_components, batched_eigenvalues = eigenfeatures # (bs, 1), (bs, 10) + return utils.PlaceHolder( + X=x_cycles, + E=extra_edge_attr, + y=torch.hstack((n, y_cycles)), + ) + + elif self.features_type == "rrwp": + E = noisy_data["E_t"].float()[..., 1:].sum(-1) # bs, n, n + rrwp_edge_attr = self.RRWP(E, k=self.rrwp_steps) + diag_index = torch.arange(rrwp_edge_attr.shape[1]) + rrwp_node_attr = rrwp_edge_attr[:, diag_index, diag_index, :] + self.eigenfeatures = EigenFeatures(mode="all") + + return utils.PlaceHolder( + X=rrwp_node_attr, + E=rrwp_edge_attr, + y=torch.hstack((n, y_cycles)), + ) + + elif self.features_type == "rrwp_double": + E = noisy_data["E_t"].float()[..., 1:].sum(-1) # bs, n, n + rrwp_edge_attr = self.RRWP(E, k=self.rrwp_steps) + rrwp_edge_attr_wo_norm = self.RWP(E, k=self.rrwp_steps) + + # Normalize the rrwp_edge_attr_wo_norm + max_value = rrwp_edge_attr_wo_norm.max(dim=1, keepdim=True).values + max_value = max_value.max(dim=2, keepdim=True).values + rrwp_edge_attr_wo_norm = rrwp_edge_attr_wo_norm / max_value + + rrwp_edge_attr = torch.cat((rrwp_edge_attr, rrwp_edge_attr_wo_norm), dim=-1) + diag_index = torch.arange(rrwp_edge_attr.shape[1]) + rrwp_node_attr = rrwp_edge_attr[:, diag_index, diag_index, :] + # self.eigenfeatures = EigenFeatures(mode='all') + + return utils.PlaceHolder( + X=rrwp_node_attr, + E=rrwp_edge_attr, + y=torch.hstack((n, y_cycles)), + ) + + elif self.features_type == "rrwp_only": + E = noisy_data["E_t"].float()[..., 1:].sum(-1) # bs, n, n + rrwp_edge_attr = self.RRWP(E, k=self.rrwp_steps) + diag_index = torch.arange(rrwp_edge_attr.shape[1]) + rrwp_node_attr = rrwp_edge_attr[:, diag_index, diag_index, :] + + return utils.PlaceHolder( + X=rrwp_node_attr, + E=rrwp_edge_attr, + y=n, + ) + + elif self.features_type == "rrwp_comp": + E = noisy_data["E_t"].float()[..., 1:].sum(-1) # bs, n, n + rrwp_edge_attr = self.RRWP(E, k=int(self.rrwp_steps / 2)) + diag_index = torch.arange(rrwp_edge_attr.shape[1]) + rrwp_node_attr = rrwp_edge_attr[:, diag_index, diag_index, :] + + comp_E = 1 - noisy_data["E_t"].float()[..., 1:].sum(-1) # bs, n, n + comp_rrwp_edge_attr = self.RRWP(comp_E, k=int(self.rrwp_steps / 2)) + comp_rrwp_node_attr = comp_rrwp_edge_attr[:, diag_index, diag_index, :] + + return utils.PlaceHolder( + X=torch.cat((rrwp_node_attr, comp_rrwp_node_attr), dim=-1), + E=torch.cat((rrwp_edge_attr, comp_rrwp_edge_attr), dim=-1), + y=torch.hstack((n, y_cycles)), + ) + + elif self.features_type == "all": + eigenfeatures = self.eigenfeatures(noisy_data) + E = noisy_data["E_t"] + extra_edge_attr = torch.zeros((*E.shape[:-1], 0)).type_as(E) + n_components, batched_eigenvalues, nonlcc_indicator, k_lowest_eigvec = ( + eigenfeatures # (bs, 1), (bs, 10), + ) + + return utils.PlaceHolder( + X=torch.cat( + (x_cycles, nonlcc_indicator, k_lowest_eigvec), + dim=-1, + ), + E=extra_edge_attr, + y=torch.hstack((n, y_cycles, n_components, batched_eigenvalues)), + ) + + else: + raise ValueError(f"Features type {self.features_type} not implemented") + + +class RRWPFeatures: + def __init__(self, k=10, normalize=True): + self.k = k + self.normalize = normalize + + def __call__(self, E, k=None): + k = k or self.k + + ( + bs, + n, + _, + ) = E.shape + if self.normalize: + degree = torch.zeros(bs, n, n, device=E.device) + to_fill = 1 / (E.sum(dim=-1).float()) + to_fill[E.sum(dim=-1).float() == 0] = 0 + degree = torch.diagonal_scatter(degree, to_fill, dim1=1, dim2=2) + E = degree @ E + + id = torch.eye(n, device=E.device).unsqueeze(0).repeat(bs, 1, 1) + rrwp_list = [id] + + for i in range(k - 1): + cur_rrwp = rrwp_list[-1] @ E + rrwp_list.append(cur_rrwp) + + return torch.stack(rrwp_list, -1) + + +class NodeCycleFeatures: + def __init__(self): + self.kcycles = KNodeCycles() + + def __call__(self, noisy_data): + adj_matrix = noisy_data["E_t"][..., 1:].sum(dim=-1).float() + + x_cycles, y_cycles = self.kcycles.k_cycles( + adj_matrix=adj_matrix + ) # (bs, n_cycles) + x_cycles = x_cycles.type_as(adj_matrix) * noisy_data["node_mask"].unsqueeze(-1) + # Avoid large values when the graph is dense + x_cycles = x_cycles / 10 + y_cycles = y_cycles / 10 + x_cycles[x_cycles > 1] = 1 + y_cycles[y_cycles > 1] = 1 + return x_cycles, y_cycles + + +class EigenFeatures: + """ + Code taken from : https://github.com/Saro00/DGN/blob/master/models/pytorch/eigen_agg.py + """ + + def __init__(self, mode): + """mode: 'eigenvalues' or 'all'""" + self.mode = mode + + def __call__(self, noisy_data): + E_t = noisy_data["E_t"] + mask = noisy_data["node_mask"] + A = E_t[..., 1:].sum(dim=-1).float() * mask.unsqueeze(1) * mask.unsqueeze(2) + # L = compute_laplacian(A, normalize="sym") + L = compute_laplacian(A, normalize=False) + mask_diag = 2 * L.shape[-1] * torch.eye(A.shape[-1]).type_as(L).unsqueeze(0) + mask_diag = mask_diag * (~mask.unsqueeze(1)) * (~mask.unsqueeze(2)) + L = L * mask.unsqueeze(1) * mask.unsqueeze(2) + mask_diag + + if self.mode == "eigenvalues": + eigvals = torch.linalg.eigvalsh(L) # bs, n + eigvals = eigvals.type_as(A) / torch.sum(mask, dim=1, keepdim=True) + + n_connected_comp, batch_eigenvalues = get_eigenvalues_features( + eigenvalues=eigvals + ) + return n_connected_comp.type_as(A), batch_eigenvalues.type_as(A) + + elif self.mode == "all": + eigvals, eigvectors = torch.linalg.eigh(L) + # print(eigvals) + eigvals = eigvals.type_as(A) / torch.sum(mask, dim=1, keepdim=True) + eigvectors = eigvectors * mask.unsqueeze(2) * mask.unsqueeze(1) + # Retrieve eigenvalues features + n_connected_comp, batch_eigenvalues = get_eigenvalues_features( + eigenvalues=eigvals + ) + + # Retrieve eigenvectors features + nonlcc_indicator, k_lowest_eigenvector = get_eigenvectors_features( + vectors=eigvectors, + node_mask=noisy_data["node_mask"], + n_connected=n_connected_comp, + ) + return ( + n_connected_comp, + batch_eigenvalues, + nonlcc_indicator, + k_lowest_eigenvector, + ) + else: + raise NotImplementedError(f"Mode {self.mode} is not implemented") + + +def compute_laplacian(adjacency, normalize: bool): + """ + adjacency : batched adjacency matrix (bs, n, n) + normalize: can be None, 'sym' or 'rw' for the combinatorial, symmetric normalized or random walk Laplacians + Return: + L (n x n ndarray): combinatorial or symmetric normalized Laplacian. + """ + diag = torch.sum(adjacency, dim=-1) # (bs, n) + n = diag.shape[-1] + D = torch.diag_embed(diag) # Degree matrix # (bs, n, n) + combinatorial = D - adjacency # (bs, n, n) + + if not normalize: + return (combinatorial + combinatorial.transpose(1, 2)) / 2 + + diag0 = diag.clone() + diag[diag == 0] = 1e-12 + + diag_norm = 1 / torch.sqrt(diag) # (bs, n) + D_norm = torch.diag_embed(diag_norm) # (bs, n, n) + L = torch.eye(n, device=adjacency.device).unsqueeze(0) - D_norm @ adjacency @ D_norm + L[diag0 == 0] = 0 + return (L + L.transpose(1, 2)) / 2 + + +def get_eigenvalues_features(eigenvalues, k=5): + """ + values : eigenvalues -- (bs, n) + node_mask: (bs, n) + k: num of non zero eigenvalues to keep + """ + ev = eigenvalues + bs, n = ev.shape + n_connected_components = (ev < 1e-5).sum(dim=-1) + try: + assert (n_connected_components > 0).all(), (n_connected_components, ev) + except: + import pdb + + pdb.set_trace() + + to_extend = max(n_connected_components) + k - n + if to_extend > 0: + eigenvalues = torch.hstack( + (eigenvalues, 2 * torch.ones(bs, to_extend).type_as(eigenvalues)) + ) + indices = torch.arange(k).type_as(eigenvalues).long().unsqueeze( + 0 + ) + n_connected_components.unsqueeze(1) + first_k_ev = torch.gather(eigenvalues, dim=1, index=indices) + return n_connected_components.unsqueeze(-1), first_k_ev + + +def get_eigenvectors_features(vectors, node_mask, n_connected, k=2): + """ + vectors (bs, n, n) : eigenvectors of Laplacian IN COLUMNS + returns: + not_lcc_indicator : indicator vectors of largest connected component (lcc) for each graph -- (bs, n, 1) + k_lowest_eigvec : k first eigenvectors for the largest connected component -- (bs, n, k) + """ + bs, n = vectors.size(0), vectors.size(1) + + # Create an indicator for the nodes outside the largest connected components + first_ev = torch.round(vectors[:, :, 0], decimals=3) * node_mask # bs, n + # Add random value to the mask to prevent 0 from becoming the mode + random = torch.randn(bs, n, device=node_mask.device) * (~node_mask) # bs, n + first_ev = first_ev + random + most_common = torch.mode(first_ev, dim=1).values # values: bs -- indices: bs + mask = ~(first_ev == most_common.unsqueeze(1)) + not_lcc_indicator = (mask * node_mask).unsqueeze(-1).float() + + # Get the eigenvectors corresponding to the first nonzero eigenvalues + to_extend = max(n_connected) + k - n + if to_extend > 0: + vectors = torch.cat( + (vectors, torch.zeros(bs, n, to_extend).type_as(vectors)), dim=2 + ) # bs, n , n + to_extend + indices = torch.arange(k).type_as(vectors).long().unsqueeze(0).unsqueeze( + 0 + ) + n_connected.unsqueeze( + 2 + ) # bs, 1, k + indices = indices.expand(-1, n, -1) # bs, n, k + first_k_ev = torch.gather(vectors, dim=2, index=indices) # bs, n, k + first_k_ev = first_k_ev * node_mask.unsqueeze(2) + + return not_lcc_indicator, first_k_ev + + +def batch_trace(X): + """ + Expect a matrix of shape B N N, returns the trace in shape B + :param X: + :return: + """ + diag = torch.diagonal(X, dim1=-2, dim2=-1) + trace = diag.sum(dim=-1) + return trace + + +def batch_diagonal(X): + """ + Extracts the diagonal from the last two dims of a tensor + :param X: + :return: + """ + return torch.diagonal(X, dim1=-2, dim2=-1) + + +class KNodeCycles: + """Builds cycle counts for each node in a graph.""" + + def __init__(self): + super().__init__() + + def calculate_kpowers(self): + self.k1_matrix = self.adj_matrix.float() + self.d = self.adj_matrix.sum(dim=-1) + self.k2_matrix = self.k1_matrix @ self.adj_matrix.float() + self.k3_matrix = self.k2_matrix @ self.adj_matrix.float() + self.k4_matrix = self.k3_matrix @ self.adj_matrix.float() + self.k5_matrix = self.k4_matrix @ self.adj_matrix.float() + self.k6_matrix = self.k5_matrix @ self.adj_matrix.float() + + def k3_cycle(self): + """tr(A ** 3).""" + c3 = batch_diagonal(self.k3_matrix) + return (c3 / 2).unsqueeze(-1).float(), (torch.sum(c3, dim=-1) / 6).unsqueeze( + -1 + ).float() + + def k4_cycle(self): + diag_a4 = batch_diagonal(self.k4_matrix) + c4 = ( + diag_a4 + - self.d * (self.d - 1) + - (self.adj_matrix @ self.d.unsqueeze(-1)).sum(dim=-1) + ) + return (c4 / 2).unsqueeze(-1).float(), (torch.sum(c4, dim=-1) / 8).unsqueeze( + -1 + ).float() + + def k5_cycle(self): + diag_a5 = batch_diagonal(self.k5_matrix) + triangles = batch_diagonal(self.k3_matrix) + c5 = ( + diag_a5 + - 2 * triangles * self.d + - (self.adj_matrix @ triangles.unsqueeze(-1)).sum(dim=-1) + + triangles + ) + return (c5 / 2).unsqueeze(-1).float(), (c5.sum(dim=-1) / 10).unsqueeze( + -1 + ).float() + + def k6_cycle(self): + term_1_t = batch_trace(self.k6_matrix) + term_2_t = batch_trace(self.k3_matrix**2) + term3_t = torch.sum(self.adj_matrix * self.k2_matrix.pow(2), dim=[-2, -1]) + d_t4 = batch_diagonal(self.k2_matrix) + a_4_t = batch_diagonal(self.k4_matrix) + term_4_t = (d_t4 * a_4_t).sum(dim=-1) + term_5_t = batch_trace(self.k4_matrix) + term_6_t = batch_trace(self.k3_matrix) + term_7_t = batch_diagonal(self.k2_matrix).pow(3).sum(-1) + term8_t = torch.sum(self.k3_matrix, dim=[-2, -1]) + term9_t = batch_diagonal(self.k2_matrix).pow(2).sum(-1) + term10_t = batch_trace(self.k2_matrix) + + c6_t = ( + term_1_t + - 3 * term_2_t + + 9 * term3_t + - 6 * term_4_t + + 6 * term_5_t + - 4 * term_6_t + + 4 * term_7_t + + 3 * term8_t + - 12 * term9_t + + 4 * term10_t + ) + return None, (c6_t / 12).unsqueeze(-1).float() + + def k_cycles(self, adj_matrix, verbose=False): + self.adj_matrix = adj_matrix + self.calculate_kpowers() + + k3x, k3y = self.k3_cycle() + assert (k3x >= -0.1).all() + + k4x, k4y = self.k4_cycle() + assert (k4x >= -0.1).all() + + k5x, k5y = self.k5_cycle() + assert (k5x >= -0.1).all(), k5x + + _, k6y = self.k6_cycle() + assert (k6y >= -0.1).all() + + kcyclesx = torch.cat([k3x, k4x, k5x], dim=-1) + kcyclesy = torch.cat([k3y, k4y, k5y, k6y], dim=-1) + return kcyclesx, kcyclesy diff --git a/CupOFMoCA-PROTAC/src/defog/src/models/extra_features_molecular.py b/CupOFMoCA-PROTAC/src/defog/src/models/extra_features_molecular.py new file mode 100644 index 0000000000000000000000000000000000000000..30c01aa0d46e2dd1fc309d6bc63eb325ab2ca905 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/models/extra_features_molecular.py @@ -0,0 +1,93 @@ +import torch +from src import utils + + +class ExtraMolecularFeatures: + def __init__(self, dataset_infos): + self.charge = ChargeFeature( + remove_h=dataset_infos.remove_h, valencies=dataset_infos.valencies + ) + self.valency = ValencyFeature() + self.weight = WeightFeature( + max_weight=dataset_infos.max_weight, atom_weights=dataset_infos.atom_weights + ) + + def __call__(self, noisy_data): + charge = self.charge(noisy_data).unsqueeze(-1) # (bs, n, 1) + valency = self.valency(noisy_data).unsqueeze(-1) # (bs, n, 1) + weight = self.weight(noisy_data) # (bs, 1) + + extra_edge_attr = torch.zeros((*noisy_data["E_t"].shape[:-1], 0)).type_as( + noisy_data["E_t"] + ) + + return utils.PlaceHolder( + X=torch.cat((charge, valency), dim=-1), E=extra_edge_attr, y=weight + ) + + +class ChargeFeature: + def __init__(self, remove_h, valencies): + self.remove_h = remove_h + self.valencies = valencies + + def __call__(self, noisy_data): + # bond_orders = torch.tensor( + # [0, 1, 2, 3, 1.5], device=noisy_data["E_t"].device + # ).reshape(1, 1, 1, -1) + de = noisy_data["E_t"].shape[-1] + if de == 5: + bond_orders = torch.tensor( + [0, 1, 2, 3, 1.5], device=noisy_data["E_t"].device + ).reshape(1, 1, 1, -1) + else: + bond_orders = torch.tensor( + [0, 1, 2, 3], device=noisy_data["E_t"].device + ).reshape(1, 1, 1, -1) + weighted_E = noisy_data["E_t"] * bond_orders # (bs, n, n, de) + current_valencies = weighted_E.argmax(dim=-1).sum(dim=-1) # (bs, n) + + valencies = torch.tensor( + self.valencies, device=noisy_data["X_t"].device + ).reshape(1, 1, -1) + X = noisy_data["X_t"] * valencies # (bs, n, dx) + normal_valencies = torch.argmax(X, dim=-1) # (bs, n) + + return (normal_valencies - current_valencies).type_as(noisy_data["X_t"]) + + +class ValencyFeature: + def __init__(self): + pass + + def __call__(self, noisy_data): + # bond_orders = torch.tensor( + # [0, 1, 2, 3, 1.5], device=noisy_data["E_t"].device + # ).reshape(1, 1, 1, -1) + de = noisy_data["E_t"].shape[-1] + if de == 5: + bond_orders = torch.tensor( + [0, 1, 2, 3, 1.5], device=noisy_data["E_t"].device + ).reshape(1, 1, 1, -1) + else: + bond_orders = torch.tensor( + [0, 1, 2, 3], device=noisy_data["E_t"].device + ).reshape(1, 1, 1, -1) + # bond_orders = torch.tensor([0, 1, 2, 3], device=noisy_data['E_t'].device).reshape(1, 1, 1, -1) # debug + E = noisy_data["E_t"] * bond_orders # (bs, n, n, de) + valencies = E.argmax(dim=-1).sum(dim=-1) # (bs, n) + return valencies.type_as(noisy_data["X_t"]) + + +class WeightFeature: + def __init__(self, max_weight, atom_weights): + self.max_weight = max_weight + self.atom_weight_list = torch.tensor(list(atom_weights.values())) + + def __call__(self, noisy_data): + X = torch.argmax(noisy_data["X_t"], dim=-1) # (bs, n) + X_weights = self.atom_weight_list.to(X.device)[X] # (bs, n) + return ( + X_weights.sum(dim=-1).unsqueeze(-1).type_as(noisy_data["X_t"]) + / self.max_weight + ) # (bs, 1) diff --git a/CupOFMoCA-PROTAC/src/defog/src/models/layers.py b/CupOFMoCA-PROTAC/src/defog/src/models/layers.py new file mode 100644 index 0000000000000000000000000000000000000000..7d50b02eee86144bd66b84e12b335af250849a9f --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/models/layers.py @@ -0,0 +1,46 @@ +import torch +import torch.nn as nn + + +class Xtoy(nn.Module): + def __init__(self, dx, dy): + """Map node features to global features""" + super().__init__() + self.lin = nn.Linear(4 * dx, dy) + + def forward(self, X): + """X: bs, n, dx.""" + m = X.mean(dim=1) + mi = X.min(dim=1)[0] + ma = X.max(dim=1)[0] + std = X.std(dim=1) + z = torch.hstack((m, mi, ma, std)) + out = self.lin(z) + return out + + +class Etoy(nn.Module): + def __init__(self, d, dy): + """Map edge features to global features.""" + super().__init__() + self.lin = nn.Linear(4 * d, dy) + + def forward(self, E): + """E: bs, n, n, de + Features relative to the diagonal of E could potentially be added. + """ + m = E.mean(dim=(1, 2)) + mi = E.min(dim=2)[0].min(dim=1)[0] + ma = E.max(dim=2)[0].max(dim=1)[0] + std = torch.std(E, dim=(1, 2)) + z = torch.hstack((m, mi, ma, std)) + out = self.lin(z) + return out + + +def masked_softmax(x, mask, **kwargs): + if mask.sum() == 0: + return x + x_masked = x.clone() + x_masked[mask == 0] = -float("inf") + return torch.softmax(x_masked, **kwargs) diff --git a/CupOFMoCA-PROTAC/src/defog/src/models/transformer_model.py b/CupOFMoCA-PROTAC/src/defog/src/models/transformer_model.py new file mode 100644 index 0000000000000000000000000000000000000000..6aa59b6ace52909c6efcd3e140c80987d20e5029 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/models/transformer_model.py @@ -0,0 +1,380 @@ +import math + +import torch +import torch.nn as nn +from torch.nn.modules.dropout import Dropout +from torch.nn.modules.linear import Linear +from torch.nn.modules.normalization import LayerNorm +from torch.nn import functional as F +from torch import Tensor + +from src import utils +from flow_matching import flow_matching_utils +from models.layers import Xtoy, Etoy, masked_softmax + + +class XEyTransformerLayer(nn.Module): + """Transformer that updates node, edge and global features + d_x: node features + d_e: edge features + dz : global features + n_head: the number of heads in the multi_head_attention + dim_feedforward: the dimension of the feedforward network model after self-attention + dropout: dropout probablility. 0 to disable + layer_norm_eps: eps value in layer normalizations. + """ + + def __init__( + self, + dx: int, + de: int, + dy: int, + n_head: int, + dim_ffX: int = 2048, + dim_ffE: int = 128, + dim_ffy: int = 2048, + dropout: float = 0.1, + layer_norm_eps: float = 1e-5, + device=None, + dtype=None, + ) -> None: + kw = {"device": device, "dtype": dtype} + super().__init__() + + self.self_attn = NodeEdgeBlock(dx, de, dy, n_head, **kw) + + self.linX1 = Linear(dx, dim_ffX, **kw) + self.linX2 = Linear(dim_ffX, dx, **kw) + self.normX1 = LayerNorm(dx, eps=layer_norm_eps, **kw) + self.normX2 = LayerNorm(dx, eps=layer_norm_eps, **kw) + self.dropoutX1 = Dropout(dropout) + self.dropoutX2 = Dropout(dropout) + self.dropoutX3 = Dropout(dropout) + + self.linE1 = Linear(de, dim_ffE, **kw) + self.linE2 = Linear(dim_ffE, de, **kw) + self.normE1 = LayerNorm(de, eps=layer_norm_eps, **kw) + self.normE2 = LayerNorm(de, eps=layer_norm_eps, **kw) + self.dropoutE1 = Dropout(dropout) + self.dropoutE2 = Dropout(dropout) + self.dropoutE3 = Dropout(dropout) + + self.lin_y1 = Linear(dy, dim_ffy, **kw) + self.lin_y2 = Linear(dim_ffy, dy, **kw) + self.norm_y1 = LayerNorm(dy, eps=layer_norm_eps, **kw) + self.norm_y2 = LayerNorm(dy, eps=layer_norm_eps, **kw) + self.dropout_y1 = Dropout(dropout) + self.dropout_y2 = Dropout(dropout) + self.dropout_y3 = Dropout(dropout) + + self.activation = F.relu + + def forward(self, X: Tensor, E: Tensor, y, node_mask: Tensor): + """Pass the input through the encoder layer. + X: (bs, n, d) + E: (bs, n, n, d) + y: (bs, dy) + node_mask: (bs, n) Mask for the src keys per batch (optional) + Output: newX, newE, new_y with the same shape. + """ + + newX, newE, new_y = self.self_attn(X, E, y, node_mask=node_mask) + + newX_d = self.dropoutX1(newX) + X = self.normX1(X + newX_d) + # X = self.normX1(newX_d + nn.functional.sigmoid(X)) + + newE_d = self.dropoutE1(newE) + E = self.normE1(E + newE_d) + # newE_d = self.normE1(newE_d + nn.functional.sigmoid(E)) + + new_y_d = self.dropout_y1(new_y) + y = self.norm_y1(y + new_y_d) + # new_y_d = self.norm_y1(new_y_d + nn.functional.sigmoid(y)) + + ff_outputX = self.linX2(self.dropoutX2(self.activation(self.linX1(X)))) + ff_outputX = self.dropoutX3(ff_outputX) + X = self.normX2(X + ff_outputX) + + ff_outputE = self.linE2(self.dropoutE2(self.activation(self.linE1(E)))) + ff_outputE = self.dropoutE3(ff_outputE) + E = self.normE2(E + ff_outputE) + + ff_output_y = self.lin_y2(self.dropout_y2(self.activation(self.lin_y1(y)))) + ff_output_y = self.dropout_y3(ff_output_y) + y = self.norm_y2(y + ff_output_y) + + return X, E, y + + +class NodeEdgeBlock(nn.Module): + """Self attention layer that also updates the representations on the edges.""" + + def __init__(self, dx, de, dy, n_head, **kwargs): + super().__init__() + assert dx % n_head == 0, f"dx: {dx} -- nhead: {n_head}" + self.dropout_attn = Dropout(0.1) + self.dropout_X = Dropout(0.1) + self.dropout_E = Dropout(0.1) + + self.dx = dx + self.de = de + self.dy = dy + self.df = int(dx / n_head) + self.n_head = n_head + + # Attention + self.q = Linear(dx, dx) + self.k = Linear(dx, dx) + self.v = Linear(dx, dx) + + # FiLM E to X + self.e_add = Linear(de, dx) + self.e_mul = Linear(de, dx) + + # FiLM y to E + self.y_e_mul = Linear(dy, dx) # Warning: here it's dx and not de + self.y_e_add = Linear(dy, dx) + + # FiLM y to X + self.y_x_mul = Linear(dy, dx) + self.y_x_add = Linear(dy, dx) + + # Process y + self.y_y = Linear(dy, dy) + self.x_y = Xtoy(dx, dy) + self.e_y = Etoy(de, dy) + + # Output layers + self.x_out = Linear(dx, dx) + self.e_out = Linear(dx, de) + self.y_out = nn.Sequential(nn.Linear(dy, dy), nn.ReLU(), nn.Linear(dy, dy)) + + def forward(self, X, E, y, node_mask): + """ + :param X: bs, n, d node features + :param E: bs, n, n, d edge features + :param y: bs, dz global features + :param node_mask: bs, n + :return: newX, newE, new_y with the same shape. + """ + bs, n, _ = X.shape + x_mask = node_mask.unsqueeze(-1) # bs, n, 1 + e_mask1 = x_mask.unsqueeze(2) # bs, n, 1, 1 + e_mask2 = x_mask.unsqueeze(1) # bs, 1, n, 1 + + # 1. Map X to keys and queries + Q = self.q(X) * x_mask # (bs, n, dx) + K = self.k(X) * x_mask # (bs, n, dx) + flow_matching_utils.assert_correctly_masked(Q, x_mask) + # 2. Reshape to (bs, n, n_head, df) with dx = n_head * df + + Q = Q.reshape((Q.size(0), Q.size(1), self.n_head, self.df)) + K = K.reshape((K.size(0), K.size(1), self.n_head, self.df)) + + Q = Q.unsqueeze(2) # (bs, 1, n, n_head, df) + K = K.unsqueeze(1) # (bs, n, 1, n head, df) + + # Compute unnormalized attentions. Y is (bs, n, n, n_head, df) + Y = Q * K + Y = Y / math.sqrt(Y.size(-1)) + + # # Compute the distance based on the Gaussian kernel + # Y_exp = torch.exp( + # -(Q - K) * (Q - K) / math.sqrt(Y.size(-1)) + # ) # bs, n, n, n_head, df + # Y = Y + Y_exp + flow_matching_utils.assert_correctly_masked( + Y, (e_mask1 * e_mask2).unsqueeze(-1) + ) + + # Incorporate edge features to the self attention scores. + E1 = self.e_mul(E) * e_mask1 * e_mask2 # bs, n, n, dx + E1 = E1.reshape((E.size(0), E.size(1), E.size(2), self.n_head, self.df)) + E2 = self.e_add(E) * e_mask1 * e_mask2 # bs, n, n, dx + E2 = E2.reshape((E.size(0), E.size(1), E.size(2), self.n_head, self.df)) + Y = Y * (E1 + 1) + E2 # (bs, n, n, n_head, df) + + # Incorporate y to E + newE = Y.flatten(start_dim=3) # bs, n, n, dx + ye1 = self.y_e_add(y).unsqueeze(1).unsqueeze(1) # bs, 1, 1, de + ye2 = self.y_e_mul(y).unsqueeze(1).unsqueeze(1) + newE = ye1 + (ye2 + 1) * newE + + # Output E + newE = self.e_out(newE) * e_mask1 * e_mask2 # bs, n, n, de + flow_matching_utils.assert_correctly_masked(newE, e_mask1 * e_mask2) + + # Compute attentions. attn is still (bs, n, n, n_head, df) + softmax_mask = e_mask2.expand(-1, n, -1, self.n_head) # bs, 1, n, 1 + attn = masked_softmax(Y, softmax_mask, dim=2) # bs, n, n, n_head + + V = self.v(X) * x_mask # bs, n, dx + V = V.reshape((V.size(0), V.size(1), self.n_head, self.df)) + V = V.unsqueeze(1) # (bs, 1, n, n_head, df) + + # Compute weighted values + weighted_V = attn * V + weighted_V = weighted_V.sum(dim=2) + + # Send output to input dim + weighted_V = weighted_V.flatten(start_dim=2) # bs, n, dx + + # Incorporate y to X + yx1 = self.y_x_add(y).unsqueeze(1) + yx2 = self.y_x_mul(y).unsqueeze(1) + newX = yx1 + (yx2 + 1) * weighted_V + + # Output X + newX = self.x_out(newX) * x_mask + flow_matching_utils.assert_correctly_masked(newX, x_mask) + + # Process y based on X axnd E + y = self.y_y(y) + e_y = self.e_y(E) + x_y = self.x_y(X) + new_y = y + x_y + e_y + new_y = self.y_out(new_y) # bs, dy + + # newX = self.dropout_X(newX) + # newE = self.dropout_E(newE) + + return newX, newE, new_y + + +class GraphTransformer(nn.Module): + """ + n_layers : int -- number of layers + dims : dict -- contains dimensions for each feature type + """ + + def __init__( + self, + n_layers: int, + input_dims: dict, + hidden_mlp_dims: dict, + hidden_dims: dict, + output_dims: dict, + act_fn_in: nn.ReLU(), + act_fn_out: nn.ReLU(), + ): + super().__init__() + self.n_layers = n_layers + self.out_dim_X = output_dims["X"] + self.out_dim_E = output_dims["E"] + self.out_dim_y = output_dims["y"] + + self.mlp_in_X = nn.Sequential( + nn.Linear(input_dims["X"], hidden_mlp_dims["X"]), + act_fn_in, + nn.Linear(hidden_mlp_dims["X"], hidden_dims["dx"]), + act_fn_in, + ) + + self.mlp_in_E = nn.Sequential( + nn.Linear(input_dims["E"], hidden_mlp_dims["E"]), + act_fn_in, + nn.Linear(hidden_mlp_dims["E"], hidden_dims["de"]), + act_fn_in, + ) + + self.mlp_in_y = nn.Sequential( + nn.Linear(input_dims["y"] + 64, hidden_mlp_dims["y"]), + act_fn_in, + nn.Linear(hidden_mlp_dims["y"], hidden_dims["dy"]), + act_fn_in, + ) + + self.tf_layers = nn.ModuleList( + [ + XEyTransformerLayer( + dx=hidden_dims["dx"], + de=hidden_dims["de"], + dy=hidden_dims["dy"], + n_head=hidden_dims["n_head"], + dim_ffX=hidden_dims["dim_ffX"], + dim_ffE=hidden_dims["dim_ffE"], + ) + for i in range(n_layers) + ] + ) + + self.mlp_out_X = nn.Sequential( + nn.Linear(hidden_dims["dx"], hidden_mlp_dims["X"]), + act_fn_out, + nn.Linear(hidden_mlp_dims["X"], output_dims["X"]), + ) + + self.mlp_out_E = nn.Sequential( + nn.Linear(hidden_dims["de"], hidden_mlp_dims["E"]), + act_fn_out, + nn.Linear(hidden_mlp_dims["E"], output_dims["E"]), + ) + + self.mlp_out_y = nn.Sequential( + nn.Linear(hidden_dims["dy"], hidden_mlp_dims["y"]), + act_fn_out, + nn.Linear(hidden_mlp_dims["y"], output_dims["y"]), + ) + + def forward(self, X, E, y, node_mask): + bs, n = X.shape[0], X.shape[1] + + diag_mask = torch.eye(n) + diag_mask = ~diag_mask.type_as(E).bool() + diag_mask = diag_mask.unsqueeze(0).unsqueeze(-1).expand(bs, -1, -1, -1) + + X_to_out = X[..., : self.out_dim_X] + E_to_out = E[..., : self.out_dim_E] + y_to_out = y[..., : self.out_dim_y] + + new_E = self.mlp_in_E(E) + new_E = (new_E + new_E.transpose(1, 2)) / 2 + + # encode time steps additionally + time_emb = timestep_embedding(y[:, -1].unsqueeze(-1), 64) + y = torch.hstack([y, time_emb]) + + after_in = utils.PlaceHolder( + X=self.mlp_in_X(X), E=new_E, y=self.mlp_in_y(y) + ).mask(node_mask) + X, E, y = after_in.X, after_in.E, after_in.y + + for layer in self.tf_layers: + X, E, y = layer(X, E, y, node_mask) + + X = self.mlp_out_X(X) + E = self.mlp_out_E(E) + y = self.mlp_out_y(y) + + X = X + X_to_out + E = (E + E_to_out) * diag_mask + y = y + y_to_out + + E = 1 / 2 * (E + torch.transpose(E, 1, 2)) + + return utils.PlaceHolder(X=X, E=E, y=y).mask(node_mask) + + +def timestep_embedding(timesteps, dim, max_period=10000): + """ + Create sinusoidal timestep embeddings. + :param timesteps: a 1-D Tensor of N indices, one per batch element. + These may be fractional. + :param dim: the dimension of the output. + :param max_period: controls the minimum frequency of the embeddings. + :return: an [N x dim] Tensor of positional embeddings. + """ + half = dim // 2 + freqs = torch.exp( + -math.log(max_period) + * torch.arange(start=0, end=half, dtype=torch.float32) + / half + ).to(device=timesteps.device) + args = timesteps.float() * freqs[None] + embedding = torch.cat([torch.cos(args), torch.sin(args)], dim=-1) + if dim % 2: + embedding = torch.cat([embedding, torch.zeros_like(embedding[:, :1])], dim=-1) + + # import pdb; pdb.set_trace() + return embedding diff --git a/CupOFMoCA-PROTAC/src/defog/src/utils.py b/CupOFMoCA-PROTAC/src/defog/src/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..b3bd69182deeba6b4117ea3bc29e5e876ff4ec90 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/defog/src/utils.py @@ -0,0 +1,210 @@ +import os +import torch_geometric.utils +from omegaconf import OmegaConf, open_dict +from torch_geometric.utils import to_dense_adj, to_dense_batch +import torch +import omegaconf +import wandb + + +def create_folders(args): + try: + # os.makedirs('checkpoints') + os.makedirs("graphs") + os.makedirs("chains") + except OSError: + pass + + try: + # os.makedirs('checkpoints/' + args.general.name) + os.makedirs("graphs/" + args.general.name) + os.makedirs("chains/" + args.general.name) + except OSError: + pass + + +def normalize(X, E, y, norm_values, norm_biases, node_mask): + X = (X - norm_biases[0]) / norm_values[0] + E = (E - norm_biases[1]) / norm_values[1] + y = (y - norm_biases[2]) / norm_values[2] + + diag = ( + torch.eye(E.shape[1], dtype=torch.bool).unsqueeze(0).expand(E.shape[0], -1, -1) + ) + E[diag] = 0 + + return PlaceHolder(X=X, E=E, y=y).mask(node_mask) + + +def unnormalize(X, E, y, norm_values, norm_biases, node_mask, collapse=False): + """ + X : node features + E : edge features + y : global features` + norm_values : [norm value X, norm value E, norm value y] + norm_biases : same order + node_mask + """ + X = X * norm_values[0] + norm_biases[0] + E = E * norm_values[1] + norm_biases[1] + y = y * norm_values[2] + norm_biases[2] + + return PlaceHolder(X=X, E=E, y=y).mask(node_mask, collapse) + + +def symmetrize_and_mask_diag(E): + # symmetrize the edge matrix + upper_triangular_mask = torch.zeros_like(E) + indices = torch.triu_indices(row=E.size(1), col=E.size(2), offset=1) + if len(E.shape) == 4: + upper_triangular_mask[:, indices[0], indices[1], :] = 1 + else: + upper_triangular_mask[:, indices[0], indices[1]] = 1 + E = E * upper_triangular_mask + E = E + torch.transpose(E, 1, 2) + # mask the diagonal + diag = ( + torch.eye(E.shape[1], dtype=torch.bool).unsqueeze(0).expand(E.shape[0], -1, -1) + ) + E[diag] = 0 + + return E + + +def to_dense(x, edge_index, edge_attr, batch): + X, node_mask = to_dense_batch(x=x, batch=batch) + # node_mask = node_mask.float() + edge_index, edge_attr = torch_geometric.utils.remove_self_loops( + edge_index, edge_attr + ) + max_num_nodes = X.size(1) + E = to_dense_adj( + edge_index=edge_index, + batch=batch, + edge_attr=edge_attr, + max_num_nodes=max_num_nodes, + ) + E = encode_no_edge(E) + + return PlaceHolder(X=X, E=E, y=None), node_mask + + +def encode_no_edge(E): + assert len(E.shape) == 4 + if E.shape[-1] == 0: + return E + no_edge = torch.sum(E, dim=3) == 0 + first_elt = E[:, :, :, 0] + first_elt[no_edge] = 1 + E[:, :, :, 0] = first_elt + diag = ( + torch.eye(E.shape[1], dtype=torch.bool).unsqueeze(0).expand(E.shape[0], -1, -1) + ) + E[diag] = 0 + return E + + +def update_config_with_new_keys(cfg, saved_cfg): + saved_general = saved_cfg.general + saved_train = saved_cfg.train + saved_model = saved_cfg.model + + for key, val in saved_general.items(): + OmegaConf.set_struct(cfg.general, True) + with open_dict(cfg.general): + if key not in cfg.general.keys(): + setattr(cfg.general, key, val) + + OmegaConf.set_struct(cfg.train, True) + with open_dict(cfg.train): + for key, val in saved_train.items(): + if key not in cfg.train.keys(): + setattr(cfg.train, key, val) + + OmegaConf.set_struct(cfg.model, True) + with open_dict(cfg.model): + for key, val in saved_model.items(): + if key not in cfg.model.keys(): + setattr(cfg.model, key, val) + return cfg + + +class PlaceHolder: + def __init__(self, X, E, y): + self.X = X + self.E = E + self.y = y + + def type_as(self, x: torch.Tensor): + """Changes the device and dtype of X, E, y.""" + self.X = self.X.type_as(x) + self.E = self.E.type_as(x) + self.y = self.y.type_as(x) + return self + + def to_device(self, device): + """Changes the device and dtype of X, E, y.""" + self.X = self.X.to(device) + self.E = self.E.to(device) + self.y = self.y.to(device) if self.y is not None else None + return self + + def mask(self, node_mask, collapse=False): + x_mask = node_mask.unsqueeze(-1) # bs, n, 1 + e_mask1 = x_mask.unsqueeze(2) # bs, n, 1, 1 + e_mask2 = x_mask.unsqueeze(1) # bs, 1, n, 1 + + if collapse: + self.X = torch.argmax(self.X, dim=-1) + self.E = torch.argmax(self.E, dim=-1) + + self.X[node_mask == 0] = -1 + self.E[(e_mask1 * e_mask2).squeeze(-1) == 0] = -1 + else: + self.X = self.X * x_mask + self.E = self.E * e_mask1 * e_mask2 + assert torch.allclose(self.E, torch.transpose(self.E, 1, 2)) + return self + + def __repr__(self): + return ( + f"X: {self.X.shape if type(self.X) == torch.Tensor else self.X} -- " + + f"E: {self.E.shape if type(self.E) == torch.Tensor else self.E} -- " + + f"y: {self.y.shape if type(self.y) == torch.Tensor else self.y}" + ) + + def split(self, node_mask): + """Split a PlaceHolder representing a batch into a list of placeholders representing individual graphs.""" + graph_list = [] + batch_size = self.X.shape[0] + for i in range(batch_size): + n = torch.sum(node_mask[i], dim=0) + x = self.X[i, :n] + e = self.E[i, :n, :n] + y = self.y[i] if self.y is not None else None + graph_list.append(PlaceHolder(X=x, E=e, y=y)) + return graph_list + + +def setup_wandb(cfg): + config_dict = omegaconf.OmegaConf.to_container( + cfg, resolve=True, throw_on_missing=True + ) + if cfg.general.test_only is None: + name = f"{cfg.general.name}" + else: + if cfg.sample.search: + name = f"{cfg.general.name}_search_{cfg.sample.search}" + else: + name = f"{cfg.general.name}_eta{cfg.sample.eta}_{cfg.sample.rdb}_{cfg.sample.time_distortion}" + kwargs = { + "name": name, + "project": getattr(cfg.general, 'wandb_project', f"graph_dfm_{cfg.dataset.name}"), + "config": config_dict, + "settings": wandb.Settings(_disable_stats=True), + "reinit": True, + "mode": cfg.general.wandb, + } + config_dict["general"]["local_dir"] = os.getcwd() + wandb.init(**kwargs) + wandb.save("*.txt") diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/PROTAC/name.json b/CupOFMoCA-PROTAC/src/degrademaster/data/PROTAC/name.json new file mode 100644 index 0000000000000000000000000000000000000000..29e822fda6880366335c2823bbf286183c8fa9c4 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/PROTAC/name.json @@ -0,0 +1 @@ +{"0": {"pro_comp_id": 1, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "1_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "1": {"pro_comp_id": 1, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "2": {"pro_comp_id": 2, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "2_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "3": {"pro_comp_id": 2, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "2_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "4": {"pro_comp_id": 3, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "3_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCC(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "5": {"pro_comp_id": 4, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "4_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOCC(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "6": {"pro_comp_id": 5, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "DCAF15_Q66K64.pdb", "e3_lig_path": "DCAF15_Q66K64_8_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "5_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCC(=O)NCC2=CC=C(S(=O)(=O)NC3=CC=CC4=C3[NH]C=C4Cl)C=C2)CC1", "label": -1}, "7": {"pro_comp_id": 5, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "DCAF15_Q66K64.pdb", "e3_lig_path": "DCAF15_Q66K64_8_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "5_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCC(=O)NCC2=CC=C(S(=O)(=O)NC3=CC=CC4=C3[NH]C=C4Cl)C=C2)CC1", "label": -1}, "8": {"pro_comp_id": 6, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "DCAF15_Q66K64.pdb", "e3_lig_path": "DCAF15_Q66K64_8_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "6_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOCC(=O)NCC2=CC=C(S(=O)(=O)NC3=CC=CC4=C3[NH]C=C4Cl)C=C2)CC1", "label": -1}, "9": {"pro_comp_id": 6, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "DCAF15_Q66K64.pdb", "e3_lig_path": "DCAF15_Q66K64_8_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "6_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOCC(=O)NCC2=CC=C(S(=O)(=O)NC3=CC=CC4=C3[NH]C=C4Cl)C=C2)CC1", "label": -1}, "10": {"pro_comp_id": 7, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "7_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "11": {"pro_comp_id": 7, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "7_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "12": {"pro_comp_id": 8, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "8_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCCCCOCCOCC(=O)N[C@@H](C(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "13": {"pro_comp_id": 8, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "8_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCCCCOCCOCC(=O)N[C@@H](C(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "14": {"pro_comp_id": 9, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "9_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "15": {"pro_comp_id": 9, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "9_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "16": {"pro_comp_id": 10, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "10_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(C(=O)COCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "17": {"pro_comp_id": 10, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "10_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(C(=O)COCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "18": {"pro_comp_id": 11, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "11_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "19": {"pro_comp_id": 11, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "11_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": 0}, "20": {"pro_comp_id": 12, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_13_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "12_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)CC1", "label": -1}, "21": {"pro_comp_id": 12, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_13_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "12_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)CC1", "label": -1}, "22": {"pro_comp_id": 13, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "13_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)CC1", "label": -1}, "23": {"pro_comp_id": 13, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "13_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)CC1", "label": -1}, "24": {"pro_comp_id": 14, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "14_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "25": {"pro_comp_id": 14, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "14_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "26": {"pro_comp_id": 15, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_13_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "15_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)CC1", "label": -1}, "27": {"pro_comp_id": 15, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_13_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "15_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)CC1", "label": -1}, "28": {"pro_comp_id": 16, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "16_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)CC1", "label": -1}, "29": {"pro_comp_id": 16, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "16_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)CC1", "label": -1}, "30": {"pro_comp_id": 17, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "17_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "31": {"pro_comp_id": 17, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "17_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "32": {"pro_comp_id": 18, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_2_lig_smina_out.mol2", "protac_path": "18_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CCN(CCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "33": {"pro_comp_id": 18, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_2_lig_smina_out.mol2", "protac_path": "18_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CCN(CCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "34": {"pro_comp_id": 19, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_2_lig_smina_out.mol2", "protac_path": "19_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CCN(CCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "35": {"pro_comp_id": 19, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_2_lig_smina_out.mol2", "protac_path": "19_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CCN(CCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "36": {"pro_comp_id": 20, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "20_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "37": {"pro_comp_id": 20, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "20_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCOCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "38": {"pro_comp_id": 21, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_2_lig_smina_out.mol2", "protac_path": "21_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CCN(CCOCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "39": {"pro_comp_id": 21, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_2_lig_smina_out.mol2", "protac_path": "21_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CCN(CCOCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "40": {"pro_comp_id": 22, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "22_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": 1}, "41": {"pro_comp_id": 22, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "22_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": 1}, "42": {"pro_comp_id": 22, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "22_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": 1}, "43": {"pro_comp_id": 22, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "22_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": 1}, "44": {"pro_comp_id": 22, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "22_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": 1}, "45": {"pro_comp_id": 22, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "22_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "46": {"pro_comp_id": 22, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "22_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "47": {"pro_comp_id": 23, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_2_lig_smina_out.mol2", "protac_path": "23_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CCN(CCCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "48": {"pro_comp_id": 23, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_2_lig_smina_out.mol2", "protac_path": "23_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CCN(CCCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "49": {"pro_comp_id": 24, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "24_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCCCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "50": {"pro_comp_id": 24, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "24_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCCCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "51": {"pro_comp_id": 25, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_2_lig_smina_out.mol2", "protac_path": "25_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CCN(CCCCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "52": {"pro_comp_id": 25, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_2_lig_smina_out.mol2", "protac_path": "25_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CCN(CCCCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": -1}, "53": {"pro_comp_id": 26, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "26_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CC(NC(=O)COCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "54": {"pro_comp_id": 26, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "26_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CC(NC(=O)COCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "55": {"pro_comp_id": 27, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_2_lig_smina_out.mol2", "protac_path": "27_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CC(NC(=O)COCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "56": {"pro_comp_id": 27, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_2_lig_smina_out.mol2", "protac_path": "27_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CC(NC(=O)COCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "57": {"pro_comp_id": 28, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "28_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CC(NC(=O)COCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "58": {"pro_comp_id": 28, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "28_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CC(NC(=O)COCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "59": {"pro_comp_id": 29, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_2_lig_smina_out.mol2", "protac_path": "29_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CC(NC(=O)COCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "60": {"pro_comp_id": 29, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_2_lig_smina_out.mol2", "protac_path": "29_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CC(NC(=O)COCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "61": {"pro_comp_id": 30, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "30_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CC(NC(=O)COCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "62": {"pro_comp_id": 30, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "30_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CC(NC(=O)COCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "63": {"pro_comp_id": 31, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_2_lig_smina_out.mol2", "protac_path": "31_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CC(NC(=O)COCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "64": {"pro_comp_id": 31, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_2_lig_smina_out.mol2", "protac_path": "31_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CC(NC(=O)COCCOCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "65": {"pro_comp_id": 32, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "32_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CC(NC(=O)CCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "66": {"pro_comp_id": 32, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "32_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CC(NC(=O)CCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "67": {"pro_comp_id": 33, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_2_lig_smina_out.mol2", "protac_path": "33_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CC(NC(=O)CCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "68": {"pro_comp_id": 33, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_2_lig_smina_out.mol2", "protac_path": "33_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CC(NC(=O)CCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "69": {"pro_comp_id": 34, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_1_lig_smina_out.mol2", "protac_path": "34_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CC(NC(=O)CCCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "70": {"pro_comp_id": 34, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "34_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CC(NC(=O)CCCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "71": {"pro_comp_id": 35, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_2_lig_smina_out.mol2", "protac_path": "35_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CC(NC(=O)CCCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "72": {"pro_comp_id": 35, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_2_lig_smina_out.mol2", "protac_path": "35_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CC(NC(=O)CCCCOCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C1", "label": -1}, "73": {"pro_comp_id": 36, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MCL1_Q07820_3_lig_smina_out.mol2", "protac_path": "36_protac.mol2", "smiles": "CC1=NN(C)C(COC2=CC=C(N3CCN(S(=O)(=O)N(C)C)CC3)C=C2)=C1C1=CC=CC2=C1N(CCN1CCN(C(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C(=O)O)=C2CCCOC1=CC=CC2=CC=CC=C12", "label": -1}, "74": {"pro_comp_id": 37, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "37_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "75": {"pro_comp_id": 38, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "38_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "76": {"pro_comp_id": 39, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_5_lig_smina_out.mol2", "protac_path": "39_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "77": {"pro_comp_id": 40, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "40_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "78": {"pro_comp_id": 41, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "41_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "79": {"pro_comp_id": 42, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "42_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "80": {"pro_comp_id": 43, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "43_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "81": {"pro_comp_id": 44, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "44_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "82": {"pro_comp_id": 45, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "45_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "83": {"pro_comp_id": 46, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "46_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "84": {"pro_comp_id": 47, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "47_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(CCCCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "85": {"pro_comp_id": 48, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "48_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NCCCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "86": {"pro_comp_id": 49, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "49_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(CCCCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "87": {"pro_comp_id": 50, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "50_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(C#CCCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "88": {"pro_comp_id": 51, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "51_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(C#CCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "89": {"pro_comp_id": 52, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "52_protac.mol2", "smiles": "O=C1CCC(N2CC3=CC(C#CCCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)=CC=C3C2=O)C(=O)N1", "label": -1}, "90": {"pro_comp_id": 53, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "53_protac.mol2", "smiles": "O=C1CCC(N2CC3=CC=C(C#CCCCNC(=O)C4=CC=C(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)NC7=CC(Cl)=CC=C76)[C@H]5C5=CC=CC(Cl)=C5F)C=C4)C=C3C2=O)C(=O)N1", "label": -1}, "91": {"pro_comp_id": 54, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "54_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)C3=CC=C(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)NC6=CC(Cl)=CC=C65)[C@H]4C4=CC=CC(Cl)=C4F)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "92": {"pro_comp_id": 55, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "55_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)C3=CC=C(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)NC6=CC(Cl)=CC=C65)[C@H]4C4=CC=CC(Cl)=C4F)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "93": {"pro_comp_id": 56, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MDM2_Q00987_4_lig_smina_out.mol2", "protac_path": "56_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)C3=CC=C(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)NC6=CC(Cl)=CC=C65)[C@H]4C4=CC=CC(Cl)=C4F)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "94": {"pro_comp_id": 57, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "57_protac.mol2", "smiles": "CCN(CCOCCOCCOCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": 0}, "95": {"pro_comp_id": 58, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "58_protac.mol2", "smiles": "CCN(CCCCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": 0}, "96": {"pro_comp_id": 59, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "59_protac.mol2", "smiles": "CCN(CCOCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "97": {"pro_comp_id": 60, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "60_protac.mol2", "smiles": "CCN(CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "98": {"pro_comp_id": 61, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "61_protac.mol2", "smiles": "CCN(CCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "99": {"pro_comp_id": 62, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "62_protac.mol2", "smiles": "CCN(CCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "100": {"pro_comp_id": 63, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "63_protac.mol2", "smiles": "CCN(CCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "101": {"pro_comp_id": 64, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "64_protac.mol2", "smiles": "CCN(CCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "102": {"pro_comp_id": 65, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "65_protac.mol2", "smiles": "CCN(CCCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "103": {"pro_comp_id": 66, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "66_protac.mol2", "smiles": "CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "104": {"pro_comp_id": 67, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "67_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN(C)CCOC3=CC=C(C(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "105": {"pro_comp_id": 68, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "68_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN(CCOC3=CC=C(C(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "106": {"pro_comp_id": 69, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "69_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN(CCOC3=CC=C(C(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "107": {"pro_comp_id": 70, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "70_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN(CCOC3=CC=C(C(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C3CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "108": {"pro_comp_id": 71, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "71_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN(CCOC3=CC=C(C(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C3CCC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "109": {"pro_comp_id": 72, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "72_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN(CCOC3=CC=C(C(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C3CCCC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "110": {"pro_comp_id": 73, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "73_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN(CCOC3=CC=C(C(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C3CCCCC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "111": {"pro_comp_id": 74, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "74_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN(CCOC3=CC=C(C(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)CC3CCC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "112": {"pro_comp_id": 75, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "75_protac.mol2", "smiles": "CCN(CCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "113": {"pro_comp_id": 76, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "76_protac.mol2", "smiles": "CCN(CCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "114": {"pro_comp_id": 77, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "77_protac.mol2", "smiles": "CCN(CCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": 1}, "115": {"pro_comp_id": 78, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "78_protac.mol2", "smiles": "CCN(CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1)CCC1CCN(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "116": {"pro_comp_id": 79, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "79_protac.mol2", "smiles": "CCN(CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1)CCN1CCN(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "117": {"pro_comp_id": 80, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "80_protac.mol2", "smiles": "CCN(CCCC#CC1=CN(CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)N=C1)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "118": {"pro_comp_id": 81, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "81_protac.mol2", "smiles": "CCN(CCC#CC1=CN(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)N=C1)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "119": {"pro_comp_id": 82, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "82_protac.mol2", "smiles": "CCN(CCCCC1=CN(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)N=C1)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "120": {"pro_comp_id": 83, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "83_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(CC)CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1)C1=CC=CC=C1", "label": -1}, "121": {"pro_comp_id": 84, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_88_lig_smina_out.mol2", "protac_path": "84_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=CC=C1)C1=CC=C(OCCN(CC)CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1)C1=CC=CC=C1", "label": -1}, "122": {"pro_comp_id": 85, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_9_lig_smina_out.mol2", "protac_path": "85_protac.mol2", "smiles": "CCN(CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C(CN2C(C3=CC=C(O)C=C3)=C(C)C3=CC(O)=CC=C32)C=C1", "label": -1}, "123": {"pro_comp_id": 86, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "86_protac.mol2", "smiles": "CCN(CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C([C@@H]2C3=CC=C(O)C=C3CC[C@@H]2C2=CC=CC=C2)C=C1", "label": -1}, "124": {"pro_comp_id": 87, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "87_protac.mol2", "smiles": "CCN(CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "125": {"pro_comp_id": 88, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_17_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "88_protac.mol2", "smiles": "CCN(CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(Cl)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "126": {"pro_comp_id": 89, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_18_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "89_protac.mol2", "smiles": "CCN(CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C#N)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "127": {"pro_comp_id": 90, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_19_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "90_protac.mol2", "smiles": "C#CC1=CC=C([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCN(CC)CCOC2=CC=C(C(=O)C3=C(C4=CC=C(O)C=C4)SC4=CC(O)=CC=C34)C=C2)C(C)(C)C)C=C1", "label": -1}, "128": {"pro_comp_id": 91, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_20_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "91_protac.mol2", "smiles": "CCN(CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2CC2)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "129": {"pro_comp_id": 92, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_21_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "92_protac.mol2", "smiles": "CCN(CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C(C)C)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "130": {"pro_comp_id": 93, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_22_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "93_protac.mol2", "smiles": "CCN(CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C(C)(C)C)C=C1)C(C)(C)C)CCOC1=CC=C(C(=O)C2=C(C3=CC=C(O)C=C3)SC3=CC(O)=CC=C23)C=C1", "label": -1}, "131": {"pro_comp_id": 94, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "94_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)C3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "132": {"pro_comp_id": 95, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "95_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)C3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "133": {"pro_comp_id": 96, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "96_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)C3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "134": {"pro_comp_id": 97, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "97_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)C3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "135": {"pro_comp_id": 98, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "98_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)C3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "136": {"pro_comp_id": 99, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "99_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)C3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "137": {"pro_comp_id": 100, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "100_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)C3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "138": {"pro_comp_id": 101, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "101_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)C3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "139": {"pro_comp_id": 102, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "102_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)C3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "140": {"pro_comp_id": 103, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "103_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCNC(=O)C3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "141": {"pro_comp_id": 104, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "104_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)C3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "142": {"pro_comp_id": 105, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "105_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC3=CC=C(C#CC4=CC=C(N5C(=S)N(C6=CC=C(C#N)C(C(F)(F)F)=C6)C(=O)C5(C)C)C=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "143": {"pro_comp_id": 106, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "106_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCN3CCN(C4=CC=C(C#CC5=CC=C(N6C(=S)N(C7=CC=C(C#N)C(C(F)(F)F)=C7)C(=O)C6(C)C)C=C5)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "144": {"pro_comp_id": 107, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "107_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCN3CCN(C4=CC=C(C#CC5=CC=C(N6C(=S)N(C7=CC=C(C#N)C(C(F)(F)F)=C7)C(=O)C6(C)C)C=C5)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "145": {"pro_comp_id": 108, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "108_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCN3CCN(C4=CC=C(C#CC5=CC=C(N6C(=S)N(C7=CC=C(C#N)C(C(F)(F)F)=C7)C(=O)C6(C)C)C=C5)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "146": {"pro_comp_id": 109, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "109_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCN3CCN(C4=CC=C(C#CC5=CC=C(N6C(=S)N(C7=CC=C(C#N)C(C(F)(F)F)=C7)C(=O)C6(C)C)C=C5)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "147": {"pro_comp_id": 110, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "110_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3CCN(C4=CC=C(C#CC5=CC=C(N6C(=S)N(C7=CC=C(C#N)C(C(F)(F)F)=C7)C(=O)C6(C)C)C=C5)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "148": {"pro_comp_id": 111, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "111_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)N3CCN(C4=CC=C(C#CC5=CC=C(N6C(=S)N(C7=CC=C(C#N)C(C(F)(F)F)=C7)C(=O)C6(C)C)C=C5)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "149": {"pro_comp_id": 112, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "112_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCCCNC(=O)C2=CC=C(N3C(=S)N(C4=CC=C(C#N)C(C(F)(F)F)=C4)C(=O)C3(C)C)C=C2F)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": 0}, "150": {"pro_comp_id": 113, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "113_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCN2CCN(C3=CC=C(C#CC4=CC=C(N5C(=S)N(C6=CC=C(C#N)C(C(F)(F)F)=C6)C(=O)C5(C)C)C=C4)C=N3)CC2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": 0}, "151": {"pro_comp_id": 114, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "114_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCN(C3=CC=C(C#CC4=CC=C(N5C(=S)N(C6=CC=C(C#N)C(C(F)(F)F)=C6)C(=O)C5(C)C)C=C4)C=N3)CC2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": 0}, "152": {"pro_comp_id": 115, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "115_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CCC(C#CC4=CC=C(N5C(=S)N(C6=CC=C(C#N)C(C(F)(F)F)=C6)C(=O)C5(C)C)C=C4)CC3)CC2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": 1}, "153": {"pro_comp_id": 116, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_12_lig_smina_out.mol2", "protac_path": "116_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CCC(C#CC4=CC=C(N5C(=S)N(C6=CN=C(C#N)C(C(F)(F)F)=C6)C(=O)C56CCC6)C=C4)CC3)CC2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": 1}, "154": {"pro_comp_id": 117, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_13_lig_smina_out.mol2", "protac_path": "117_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CCC(C#CC4=CC=C(S(=O)CC(C)(O)C(=O)NC5=CC=C(C#N)C(C(F)(F)F)=C5)C=C4)CC3)CC2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": 0}, "155": {"pro_comp_id": 118, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "118_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CCC(C#CC4=CC=C(C(=O)N[C@H]5C(C)(C)[C@H](OC6=CC=C(C#N)C(Cl)=C6)C5(C)C)C=C4)CC3)CC2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": 1}, "156": {"pro_comp_id": 118, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "118_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CCC(C#CC4=CC=C(C(=O)N[C@H]5C(C)(C)[C@H](OC6=CC=C(C#N)C(Cl)=C6)C5(C)C)C=C4)CC3)CC2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": 1}, "157": {"pro_comp_id": 119, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_15_lig_smina_out.mol2", "protac_path": "119_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CCC(C#CC4=CC=C(CC5=C(C)N(C6=CC=C(C#N)C(Cl)=C6)N=C5C)C=C4)CC3)CC2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": 0}, "158": {"pro_comp_id": 120, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "120_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CC(=O)N3CCC(N4CCC(C#CC5=CC=C(C(=O)N[C@H]6C(C)(C)[C@H](OC7=CC=C(C#N)C(Cl)=C7)C6(C)C)C=C5)CC4)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "159": {"pro_comp_id": 121, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_26_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "121_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CC(=O)N3CCC(N4CCC(C#CC5=CC=C(C(=O)N[C@H]6C(C)(C)[C@H](OC7=CC=C(C#N)C(Cl)=C7)C6(C)C)C=C5)CC4)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "160": {"pro_comp_id": 122, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_23_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "122_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)N1CCC(N2CCC(C#CC3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(Cl)=C5)C4(C)C)C=C3)CC2)CC1)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 0}, "161": {"pro_comp_id": 123, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_27_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "123_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@@H](CC(=O)N3CCC(N4CCC(C#CC5=CC=C(C(=O)N[C@H]6C(C)(C)[C@H](OC7=CC=C(C#N)C(Cl)=C7)C6(C)C)C=C5)CC4)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "162": {"pro_comp_id": 124, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_28_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "124_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CC(=O)N3CCC(N4CCC(C#CC5=CC=C(C(=O)N[C@H]6C(C)(C)[C@H](OC7=CC=C(C#N)C(Cl)=C7)C6(C)C)C=C5)CC4)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "163": {"pro_comp_id": 125, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "125_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCCCNC(=O)C2=CC=C(C(=O)N[C@H]3C(C)(C)[C@H](OC4=CC=C(C#N)C(Cl)=C4)C3(C)C)C=C2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": 1}, "164": {"pro_comp_id": 126, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "126_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(C(=O)NCCCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "165": {"pro_comp_id": 127, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "127_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(C#CC3CCN(C4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "166": {"pro_comp_id": 128, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "128_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "167": {"pro_comp_id": 128, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "128_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "168": {"pro_comp_id": 128, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "128_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "169": {"pro_comp_id": 129, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "129_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "170": {"pro_comp_id": 129, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "129_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "171": {"pro_comp_id": 129, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "129_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "172": {"pro_comp_id": 130, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "130_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "173": {"pro_comp_id": 130, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "130_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "174": {"pro_comp_id": 130, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "130_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "175": {"pro_comp_id": 131, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "131_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "176": {"pro_comp_id": 131, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "131_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "177": {"pro_comp_id": 131, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "131_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "178": {"pro_comp_id": 132, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "132_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "179": {"pro_comp_id": 132, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "132_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "180": {"pro_comp_id": 132, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "132_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "181": {"pro_comp_id": 133, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "133_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "182": {"pro_comp_id": 133, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "133_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "183": {"pro_comp_id": 133, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "133_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "184": {"pro_comp_id": 134, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "134_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "185": {"pro_comp_id": 134, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "134_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "186": {"pro_comp_id": 134, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "134_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "187": {"pro_comp_id": 135, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "135_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "188": {"pro_comp_id": 135, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "135_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "189": {"pro_comp_id": 135, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "135_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "190": {"pro_comp_id": 136, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "136_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "191": {"pro_comp_id": 136, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "136_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "192": {"pro_comp_id": 136, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "136_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "193": {"pro_comp_id": 137, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "137_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "194": {"pro_comp_id": 137, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "137_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "195": {"pro_comp_id": 137, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "137_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "196": {"pro_comp_id": 138, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "138_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCOCCCC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "197": {"pro_comp_id": 138, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "138_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCOCCCC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "198": {"pro_comp_id": 138, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "138_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCOCCCC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "199": {"pro_comp_id": 139, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "139_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "200": {"pro_comp_id": 139, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "139_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "201": {"pro_comp_id": 139, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "139_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "202": {"pro_comp_id": 140, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "140_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "203": {"pro_comp_id": 140, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "140_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "204": {"pro_comp_id": 140, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "140_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "205": {"pro_comp_id": 141, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "141_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCOCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "206": {"pro_comp_id": 141, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "141_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCOCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "207": {"pro_comp_id": 141, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "141_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCOCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "208": {"pro_comp_id": 142, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_134_lig_smina_out.mol2", "protac_path": "142_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "209": {"pro_comp_id": 142, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_134_lig_smina_out.mol2", "protac_path": "142_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "210": {"pro_comp_id": 142, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_134_lig_smina_out.mol2", "protac_path": "142_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "211": {"pro_comp_id": 142, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_134_lig_smina_out.mol2", "protac_path": "142_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "212": {"pro_comp_id": 142, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_134_lig_smina_out.mol2", "protac_path": "142_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "213": {"pro_comp_id": 142, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_134_lig_smina_out.mol2", "protac_path": "142_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "214": {"pro_comp_id": 142, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_134_lig_smina_out.mol2", "protac_path": "142_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "215": {"pro_comp_id": 142, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_134_lig_smina_out.mol2", "protac_path": "142_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "216": {"pro_comp_id": 142, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_134_lig_smina_out.mol2", "protac_path": "142_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "217": {"pro_comp_id": 143, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "143_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "218": {"pro_comp_id": 143, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "143_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "219": {"pro_comp_id": 143, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "143_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "220": {"pro_comp_id": 144, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_16_lig_smina_out.mol2", "protac_path": "144_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "221": {"pro_comp_id": 144, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_16_lig_smina_out.mol2", "protac_path": "144_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "222": {"pro_comp_id": 144, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "144_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "223": {"pro_comp_id": 145, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_17_lig_smina_out.mol2", "protac_path": "145_protac.mol2", "smiles": "COC1=CC2=C(C=C1C1=C(C)ON=C1C)[NH]C1=NC(C(=O)NCCCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=NC=C12", "label": -1}, "224": {"pro_comp_id": 145, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_17_lig_smina_out.mol2", "protac_path": "145_protac.mol2", "smiles": "COC1=CC2=C(C=C1C1=C(C)ON=C1C)[NH]C1=NC(C(=O)NCCCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=NC=C12", "label": -1}, "225": {"pro_comp_id": 145, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_17_lig_smina_out.mol2", "protac_path": "145_protac.mol2", "smiles": "COC1=CC2=C(C=C1C1=C(C)ON=C1C)[NH]C1=NC(C(=O)NCCCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=NC=C12", "label": -1}, "226": {"pro_comp_id": 146, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "146_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCN1C=C(COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "227": {"pro_comp_id": 147, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "147_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCN1C=C(COCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "228": {"pro_comp_id": 148, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "148_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCN1C=C(COCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "229": {"pro_comp_id": 149, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "149_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCN1C=C(COCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "230": {"pro_comp_id": 150, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "150_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCN1C=C(COCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "231": {"pro_comp_id": 151, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "151_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCC3=CN(CCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)N=N3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "232": {"pro_comp_id": 151, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "151_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCC3=CN(CCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "233": {"pro_comp_id": 152, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "152_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCC3=CN(CCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)N=N3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "234": {"pro_comp_id": 152, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "152_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCC3=CN(CCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "235": {"pro_comp_id": 153, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "153_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC3=CN(CCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)N=N3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "236": {"pro_comp_id": 153, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "153_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC3=CN(CCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "237": {"pro_comp_id": 154, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "154_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCC3=CN(CCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)N=N3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "238": {"pro_comp_id": 154, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "154_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCC3=CN(CCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "239": {"pro_comp_id": 155, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "155_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC3=CN(CCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)N=N3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "240": {"pro_comp_id": 155, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "155_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC3=CN(CCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "241": {"pro_comp_id": 156, "tar_path": "SIR2_Q8IXJ6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SIRT2_Q8IXJ6_19_lig_smina_out.mol2", "protac_path": "156_protac.mol2", "smiles": "CC1=CC(C)=NC(SCC(=O)NC2=NC=C(CC3=CC=CC(OCC4=CN(CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)=C3)S2)=N1", "label": -1}, "242": {"pro_comp_id": 157, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "157_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "243": {"pro_comp_id": 157, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "157_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "244": {"pro_comp_id": 157, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "157_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "245": {"pro_comp_id": 158, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "158_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "246": {"pro_comp_id": 158, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "158_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "247": {"pro_comp_id": 158, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "158_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "248": {"pro_comp_id": 159, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "159_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "249": {"pro_comp_id": 159, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "159_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "250": {"pro_comp_id": 159, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "159_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "251": {"pro_comp_id": 159, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "159_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "252": {"pro_comp_id": 159, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "159_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "253": {"pro_comp_id": 159, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "159_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "254": {"pro_comp_id": 159, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "159_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "255": {"pro_comp_id": 159, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "159_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "256": {"pro_comp_id": 159, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "159_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "257": {"pro_comp_id": 159, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "159_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "258": {"pro_comp_id": 159, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "159_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "259": {"pro_comp_id": 159, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "159_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "260": {"pro_comp_id": 160, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "160_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "261": {"pro_comp_id": 160, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "160_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "262": {"pro_comp_id": 160, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "160_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "263": {"pro_comp_id": 161, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "161_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "264": {"pro_comp_id": 161, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "161_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "265": {"pro_comp_id": 161, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "161_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "266": {"pro_comp_id": 162, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "162_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "267": {"pro_comp_id": 162, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "162_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "268": {"pro_comp_id": 162, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "162_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "269": {"pro_comp_id": 163, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "163_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "270": {"pro_comp_id": 163, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "163_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "271": {"pro_comp_id": 163, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "163_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "272": {"pro_comp_id": 164, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "164_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "273": {"pro_comp_id": 164, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "164_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "274": {"pro_comp_id": 164, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "164_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "275": {"pro_comp_id": 165, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "165_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "276": {"pro_comp_id": 165, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "165_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "277": {"pro_comp_id": 165, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "165_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "278": {"pro_comp_id": 166, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "166_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "279": {"pro_comp_id": 166, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "166_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "280": {"pro_comp_id": 166, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "166_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "281": {"pro_comp_id": 167, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "167_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCC#CC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "282": {"pro_comp_id": 167, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "167_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCC#CC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "283": {"pro_comp_id": 167, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "167_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CCCC#CC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "284": {"pro_comp_id": 168, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "168_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C(C4=CN(CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)C=C3)N=C12", "label": -1}, "285": {"pro_comp_id": 169, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "169_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@H]3C[C@H](O)CN3C(=O)C(NC(=O)CCC(=O)NCCOCCOCCOCCN3C=C(C4=CC=C(N5C=C6C=CC=C(C(N)=O)C6=N5)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "286": {"pro_comp_id": 170, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "170_protac.mol2", "smiles": "COC1=CC=C(C2=NC(C3=CC=C(Cl)C=C3)C(C3=CC=C(Cl)C=C3)N2C(=O)N2CCN(CC(=O)NCCOCCOCCOCCOCCN3C=C(C4=CC=C(N5C=C6C=CC=C(C(N)=O)C6=N5)C=C4)N=N3)C(=O)C2)C(OC(C)C)=C1", "label": -1}, "287": {"pro_comp_id": 171, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "171_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCN4C=C(CCCC(=O)N5CCN(C(=O)C6=CC(CC7=N[NH]C(=O)C8=CC=CC=C78)=CC=C6F)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "288": {"pro_comp_id": 172, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "172_protac.mol2", "smiles": "COC1=CC=C(C2=NC(C3=CC=C(Cl)C=C3)C(C3=CC=C(Cl)C=C3)N2C(=O)N2CCN(CC(=O)NCCOCCOCCOCCOCCN3C=C(CCCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)N=N3)C(=O)C2)C(OC(C)C)=C1", "label": -1}, "289": {"pro_comp_id": 173, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "173_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "290": {"pro_comp_id": 174, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "174_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": 0}, "291": {"pro_comp_id": 175, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "175_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "292": {"pro_comp_id": 176, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "176_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOCCCCCOCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": 1}, "293": {"pro_comp_id": 177, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "177_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOCCCCCCOCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "294": {"pro_comp_id": 178, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "178_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOCCCCOCCCCOCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "295": {"pro_comp_id": 179, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "179_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOCCOCCOCCOCCOCCOCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "296": {"pro_comp_id": 180, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "180_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOCCCCOCCCCOCCCCOCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "297": {"pro_comp_id": 181, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_40_lig_smina_out.mol2", "protac_path": "181_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 1}, "298": {"pro_comp_id": 181, "tar_path": "p38delta_O15264.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "p38delta_O15264_40_lig_smina_out.mol2", "protac_path": "181_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 1}, "299": {"pro_comp_id": 182, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_40_lig_smina_out.mol2", "protac_path": "182_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 1}, "300": {"pro_comp_id": 182, "tar_path": "p38delta_O15264.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "p38delta_O15264_40_lig_smina_out.mol2", "protac_path": "182_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 1}, "301": {"pro_comp_id": 183, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "183_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "302": {"pro_comp_id": 183, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "183_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "303": {"pro_comp_id": 183, "tar_path": "p38delta_O15264.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "p38delta_O15264_40_lig_smina_out.mol2", "protac_path": "183_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "304": {"pro_comp_id": 183, "tar_path": "RIPK2_O43353.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "RIPK2_O43353_40_lig_smina_out.mol2", "protac_path": "183_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "305": {"pro_comp_id": 183, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_40_lig_smina_out.mol2", "protac_path": "183_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 0}, "306": {"pro_comp_id": 183, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_40_lig_smina_out.mol2", "protac_path": "183_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 0}, "307": {"pro_comp_id": 183, "tar_path": "p38delta_O15264.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "p38delta_O15264_40_lig_smina_out.mol2", "protac_path": "183_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 0}, "308": {"pro_comp_id": 184, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_40_lig_smina_out.mol2", "protac_path": "184_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCCOCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 1}, "309": {"pro_comp_id": 184, "tar_path": "p38delta_O15264.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "p38delta_O15264_40_lig_smina_out.mol2", "protac_path": "184_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCCOCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 0}, "310": {"pro_comp_id": 185, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_40_lig_smina_out.mol2", "protac_path": "185_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCOCCOCCOC1=CC(C2=C(C)N=CS2)=CC=C1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1CC2=CC=CC=C2C1=O", "label": 0}, "311": {"pro_comp_id": 185, "tar_path": "p38delta_O15264.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "p38delta_O15264_40_lig_smina_out.mol2", "protac_path": "185_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCOCCOCCOC1=CC(C2=C(C)N=CS2)=CC=C1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1CC2=CC=CC=C2C1=O", "label": 1}, "312": {"pro_comp_id": 186, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_40_lig_smina_out.mol2", "protac_path": "186_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCCOCCCCOC1=CC(C2=C(C)N=CS2)=CC=C1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1CC2=CC=CC=C2C1=O", "label": 0}, "313": {"pro_comp_id": 186, "tar_path": "p38delta_O15264.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "p38delta_O15264_40_lig_smina_out.mol2", "protac_path": "186_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCCOCCCCOC1=CC(C2=C(C)N=CS2)=CC=C1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1CC2=CC=CC=C2C1=O", "label": 0}, "314": {"pro_comp_id": 187, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_40_lig_smina_out.mol2", "protac_path": "187_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCOCCCOC1=CC(C2=C(C)N=CS2)=CC=C1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1CC2=CC=CC=C2C1=O", "label": 0}, "315": {"pro_comp_id": 187, "tar_path": "p38delta_O15264.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "p38delta_O15264_40_lig_smina_out.mol2", "protac_path": "187_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCOCCCOC1=CC(C2=C(C)N=CS2)=CC=C1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1CC2=CC=CC=C2C1=O", "label": 0}, "316": {"pro_comp_id": 188, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_40_lig_smina_out.mol2", "protac_path": "188_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCCOCCCOC1=CC(C2=C(C)N=CS2)=CC=C1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1CC2=CC=CC=C2C1=O", "label": 0}, "317": {"pro_comp_id": 188, "tar_path": "p38delta_O15264.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "p38delta_O15264_40_lig_smina_out.mol2", "protac_path": "188_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCCOCCCOC1=CC(C2=C(C)N=CS2)=CC=C1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1CC2=CC=CC=C2C1=O", "label": 0}, "318": {"pro_comp_id": 189, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "189_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "319": {"pro_comp_id": 189, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "189_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "320": {"pro_comp_id": 190, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "190_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "321": {"pro_comp_id": 191, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "191_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "322": {"pro_comp_id": 192, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "192_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "323": {"pro_comp_id": 193, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "193_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCOCCOCCOCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "324": {"pro_comp_id": 194, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "194_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCNC1=CC=CC3=C1CN(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "325": {"pro_comp_id": 194, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "194_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCNC1=CC=CC3=C1CN(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "326": {"pro_comp_id": 194, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "194_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCNC1=CC=CC3=C1CN(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "327": {"pro_comp_id": 195, "tar_path": "ERRalpha_P11474.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERRalpha_P11474_26_lig_smina_out.mol2", "protac_path": "195_protac.mol2", "smiles": "COC1=CC(/C=C(\\C#N)C(=O)NCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1OCC1=CC=C(C(F)(F)F)C=C1C(F)(F)F", "label": 0}, "328": {"pro_comp_id": 196, "tar_path": "ERRalpha_P11474.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERRalpha_P11474_26_lig_smina_out.mol2", "protac_path": "196_protac.mol2", "smiles": "COC1=CC(/C=C(\\C#N)C(=O)NCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1OCC1=CC=C(C(F)(F)F)C=C1C(F)(F)F", "label": 1}, "329": {"pro_comp_id": 197, "tar_path": "ERRalpha_P11474.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERRalpha_P11474_26_lig_smina_out.mol2", "protac_path": "197_protac.mol2", "smiles": "COC1=CC(/C=C(\\C#N)C(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1OCC1=CC=C(C(F)(F)F)C=C1C(F)(F)F", "label": 1}, "330": {"pro_comp_id": 198, "tar_path": "ERRalpha_P11474.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERRalpha_P11474_26_lig_smina_out.mol2", "protac_path": "198_protac.mol2", "smiles": "COC1=CC(/C=C(\\C#N)C(=O)NCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1OCC1=CC=C(C(F)(F)F)C=C1C(F)(F)F", "label": 0}, "331": {"pro_comp_id": 199, "tar_path": "ERRalpha_P11474.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERRalpha_P11474_26_lig_smina_out.mol2", "protac_path": "199_protac.mol2", "smiles": "COC1=CC(/C=C(\\C#N)C(=O)NCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1OCC1=CC=C(C(F)(F)F)C=C1C(F)(F)F", "label": 0}, "332": {"pro_comp_id": 200, "tar_path": "ERRalpha_P11474.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERRalpha_P11474_26_lig_smina_out.mol2", "protac_path": "200_protac.mol2", "smiles": "COC1=CC(/C=C(\\C#N)C(=O)NCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1OCC1=CC=C(C(F)(F)F)C=C1C(F)(F)F", "label": 0}, "333": {"pro_comp_id": 201, "tar_path": "ERRalpha_P11474.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERRalpha_P11474_26_lig_smina_out.mol2", "protac_path": "201_protac.mol2", "smiles": "COC1=CC(/C=C(\\C#N)C(=O)NCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1OCC1=CC=C(C(F)(F)F)C=C1C(F)(F)F", "label": 1}, "334": {"pro_comp_id": 202, "tar_path": "ERRalpha_P11474.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERRalpha_P11474_26_lig_smina_out.mol2", "protac_path": "202_protac.mol2", "smiles": "COC1=CC(/C=C(\\C#N)C(=O)NCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1OCC1=CC=C(C(F)(F)F)C=C1C(F)(F)F", "label": 1}, "335": {"pro_comp_id": 203, "tar_path": "ERRalpha_P11474.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERRalpha_P11474_26_lig_smina_out.mol2", "protac_path": "203_protac.mol2", "smiles": "COC1=CC(/C=C(\\C#N)C(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1OCC1=CC=C(C(F)(F)F)C=C1C(F)(F)F", "label": 0}, "336": {"pro_comp_id": 204, "tar_path": "ERRalpha_P11474.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERRalpha_P11474_26_lig_smina_out.mol2", "protac_path": "204_protac.mol2", "smiles": "COC1=CC(/C=C(\\C#N)C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1OCC1=CC=C(C(F)(F)F)C=C1C(F)(F)F", "label": 0}, "337": {"pro_comp_id": 205, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "205_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(CC(=O)NCCOCCOCC(=O)NCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "338": {"pro_comp_id": 206, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "206_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(CC(=O)NCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "339": {"pro_comp_id": 207, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "207_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(CC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "340": {"pro_comp_id": 208, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "208_protac.mol2", "smiles": "COC1=CC(C(=O)NCCOCCOCCOCCNC(=O)C[C@@H]2N=C(C3=CC=C(Cl)C=C3)C3=C(SC(C)=C3C)N3C(C)=NN=C23)=CC=C1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(C2=CC=C(Cl)C=C2F)[C@H]1C1=CC=CC(Cl)=C1F", "label": 1}, "341": {"pro_comp_id": 209, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "209_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCOCCCOC3=CC=C(NC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "342": {"pro_comp_id": 210, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "210_protac.mol2", "smiles": "NC(=O)C1=C(N)N([C@@H]2CCCN(C(=O)OCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)N=C1C1=CC=C(OC2=CC=C(F)C=C2F)C=C1", "label": 0}, "343": {"pro_comp_id": 211, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "211_protac.mol2", "smiles": "NC(=O)C1=C(N)N([C@@H]2CCCN(C(=O)COCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)N=C1C1=CC=C(OC2=CC=C(F)C=C2F)C=C1", "label": 0}, "344": {"pro_comp_id": 212, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "212_protac.mol2", "smiles": "NC(=O)C1=C(N)N([C@@H]2CCCN(C(=O)OCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)N=C1C1=CC=C(OC2=CC=C(F)C=C2F)C=C1", "label": 0}, "345": {"pro_comp_id": 213, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "213_protac.mol2", "smiles": "NC(=O)C1=C(N)N([C@@H]2CCCN(C(=O)COCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)N=C1C1=CC=C(OC2=CC=C(F)C=C2F)C=C1", "label": 0}, "346": {"pro_comp_id": 214, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "214_protac.mol2", "smiles": "NC(=O)C1=C(N)N([C@@H]2CCCN(C(=O)OCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)N=C1C1=CC=C(OC2=CC=C(F)C=C2F)C=C1", "label": 0}, "347": {"pro_comp_id": 215, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "215_protac.mol2", "smiles": "NC(=O)C1=C(N)N([C@@H]2CCCN(C(=O)OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)N=C1C1=CC=C(OC2=CC=C(F)C=C2F)C=C1", "label": 1}, "348": {"pro_comp_id": 216, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "216_protac.mol2", "smiles": "NC(=O)C1=C(N)N([C@@H]2CCCN(C(=O)COCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)N=C1C1=CC=C(OC2=CC=C(F)C=C2F)C=C1", "label": 1}, "349": {"pro_comp_id": 217, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "217_protac.mol2", "smiles": "NC(=O)C1=C(N)N([C@@H]2CCCN(C(=O)OCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)N=C1C1=CC=C(OC2=CC=C(F)C=C2F)C=C1", "label": 1}, "350": {"pro_comp_id": 218, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "218_protac.mol2", "smiles": "NC(=O)C1=C(N)N([C@@H]2CCCN(C(=O)COCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)N=C1C1=CC=C(OC2=CC=C(F)C=C2F)C=C1", "label": 1}, "351": {"pro_comp_id": 219, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "219_protac.mol2", "smiles": "NC(=O)C1=C(N)N([C@@H]2CCCN(C(=O)OCCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)N=C1C1=CC=C(OC2=CC=C(F)C=C2F)C=C1", "label": 1}, "352": {"pro_comp_id": 220, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "220_protac.mol2", "smiles": "NC(=O)C1=C(N)N([C@@H]2CCCN(C(=O)COCCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)N=C1C1=CC=C(OC2=CC=C(F)C=C2F)C=C1", "label": 1}, "353": {"pro_comp_id": 221, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_1_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "221_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCOCCOCCOCCOCCOC(=O)N3CCC[C@@H](N4N=C(C5=CC=C(OC6=CC=C(F)C=C6F)C=C5)C(C(N)=O)=C4N)C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "354": {"pro_comp_id": 221, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_1_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "221_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCOCCOCCOCCOCCOC(=O)N3CCC[C@@H](N4N=C(C5=CC=C(OC6=CC=C(F)C=C6F)C=C5)C(C(N)=O)=C4N)C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": 0}, "355": {"pro_comp_id": 222, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_1_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "222_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCOCCOCCOCCOCCOCCOC(=O)N3CCC[C@@H](N4N=C(C5=CC=C(OC6=CC=C(F)C=C6F)C=C5)C(C(N)=O)=C4N)C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "356": {"pro_comp_id": 223, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "223_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CC(=O)NCCOCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 1}, "357": {"pro_comp_id": 224, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "224_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CC(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 1}, "358": {"pro_comp_id": 225, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_30_lig_smina_out.mol2", "protac_path": "225_protac.mol2", "smiles": "O=C(CCCCCCC(=O)N/N=C/C1=CC=C(OCCN2C=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1)NO", "label": -1}, "359": {"pro_comp_id": 226, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_30_lig_smina_out.mol2", "protac_path": "226_protac.mol2", "smiles": "O=C(CCCCCCC(=O)N/N=C/C1=CC=C(OCCOCCN2C=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1)NO", "label": -1}, "360": {"pro_comp_id": 227, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_30_lig_smina_out.mol2", "protac_path": "227_protac.mol2", "smiles": "O=C(CCCCCCC(=O)N/N=C/C1=CC=C(OCCOCCOCCN2C=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1)NO", "label": 0}, "361": {"pro_comp_id": 227, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_30_lig_smina_out.mol2", "protac_path": "227_protac.mol2", "smiles": "O=C(CCCCCCC(=O)N/N=C/C1=CC=C(OCCOCCOCCN2C=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1)NO", "label": 1}, "362": {"pro_comp_id": 228, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_30_lig_smina_out.mol2", "protac_path": "228_protac.mol2", "smiles": "O=C(CCCCCCC(=O)N/N=C/C1=CC=C(OCCOCCOCCOCCN2C=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1)NO", "label": -1}, "363": {"pro_comp_id": 229, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "229_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3[C@@H](F)[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "364": {"pro_comp_id": 229, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "229_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3[C@@H](F)[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "365": {"pro_comp_id": 229, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "229_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3[C@@H](F)[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "366": {"pro_comp_id": 230, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_5_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "230_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3[C@H](F)[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "367": {"pro_comp_id": 230, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_5_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "230_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3[C@H](F)[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "368": {"pro_comp_id": 230, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_5_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "230_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3[C@H](F)[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "369": {"pro_comp_id": 231, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_66_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "231_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)N=N3)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "370": {"pro_comp_id": 232, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_66_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "232_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)N=N3)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "371": {"pro_comp_id": 233, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_66_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "233_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)N=N4)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "372": {"pro_comp_id": 234, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_66_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "234_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=CC(OCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)N=N4)=C1)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "373": {"pro_comp_id": 235, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_P15056_31_lig_smina_out.mol2", "protac_path": "235_protac.mol2", "smiles": "COC1=CC(OC)=C(/C=C/S(=O)(=O)CC2=CC=C(OC)C(NCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C(OC)=C1", "label": -1}, "374": {"pro_comp_id": 236, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_P15056_31_lig_smina_out.mol2", "protac_path": "236_protac.mol2", "smiles": "COC1=CC(OC)=C(/C=C/S(=O)(=O)CC2=CC=C(OC)C(NCC(=O)NCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C(OC)=C1", "label": 0}, "375": {"pro_comp_id": 237, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_P15056_31_lig_smina_out.mol2", "protac_path": "237_protac.mol2", "smiles": "COC1=CC(OC)=C(/C=C/S(=O)(=O)CC2=CC=C(OC)C(NC(=O)CCC(=O)NCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C(OC)=C1", "label": -1}, "376": {"pro_comp_id": 238, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_P15056_31_lig_smina_out.mol2", "protac_path": "238_protac.mol2", "smiles": "COC1=CC(OC)=C(/C=C/S(=O)(=O)CC2=CC=C(OC)C(NC(=O)CCCC(=O)NCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C(OC)=C1", "label": -1}, "377": {"pro_comp_id": 239, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "239_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "378": {"pro_comp_id": 239, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "239_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "379": {"pro_comp_id": 239, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "239_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "380": {"pro_comp_id": 239, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "239_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "381": {"pro_comp_id": 239, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_32_lig_smina_out.mol2", "protac_path": "239_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "382": {"pro_comp_id": 239, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "239_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "383": {"pro_comp_id": 239, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "239_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "384": {"pro_comp_id": 239, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "239_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "385": {"pro_comp_id": 239, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "239_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "386": {"pro_comp_id": 240, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "240_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "387": {"pro_comp_id": 240, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "240_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "388": {"pro_comp_id": 240, "tar_path": "BCKDK_O14874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BCKDK_O14874_32_lig_smina_out.mol2", "protac_path": "240_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "389": {"pro_comp_id": 240, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "240_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "390": {"pro_comp_id": 240, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Wee1_P30291_32_lig_smina_out.mol2", "protac_path": "240_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "391": {"pro_comp_id": 240, "tar_path": "PDK1_Q15118.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK1_Q15118_32_lig_smina_out.mol2", "protac_path": "240_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "392": {"pro_comp_id": 240, "tar_path": "PDK2_Q15119.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK2_Q15119_32_lig_smina_out.mol2", "protac_path": "240_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "393": {"pro_comp_id": 240, "tar_path": "PDK3_Q15120.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK3_Q15120_32_lig_smina_out.mol2", "protac_path": "240_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "394": {"pro_comp_id": 240, "tar_path": "COQ8A_Q8NI60.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "COQ8A_Q8NI60_32_lig_smina_out.mol2", "protac_path": "240_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "395": {"pro_comp_id": 241, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "241_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN(CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": -1}, "396": {"pro_comp_id": 242, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "242_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN(CCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": -1}, "397": {"pro_comp_id": 242, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "242_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN(CCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": 1}, "398": {"pro_comp_id": 243, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "243_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN(CCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": -1}, "399": {"pro_comp_id": 244, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_33_lig_smina_out.mol2", "protac_path": "244_protac.mol2", "smiles": "COCCOC1=CC=C(NC2=NC=C(F)C(NC3=CC=CC(NC(=O)CCCC4=CN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)=C3)=N2)C=C1", "label": -1}, "400": {"pro_comp_id": 245, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "245_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN=NN2CCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "401": {"pro_comp_id": 246, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "246_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN=NN2CCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "402": {"pro_comp_id": 247, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "247_protac.mol2", "smiles": "COC1=CC=C(C2=N[C@H](C3=CC=C(Cl)C=C3)[C@H](C3=CC=C(Cl)C=C3)N2C(=O)N2CCN(CC(=O)NCCOCCOCCN3C=C(CCCC(=O)N4CCC[C@@H](N5N=C(C6=CC=C(OC7=CC=CC=C7)C=C6)C6=C(N)N=CN=C65)C4)N=N3)C(=O)C2)C(OC(C)C)=C1", "label": -1}, "403": {"pro_comp_id": 248, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "BTK_Q06187_33_lig_smina_out.mol2", "protac_path": "248_protac.mol2", "smiles": "COCCOC1=CC=C(NC2=NC=C(F)C(NC3=CC=CC(NC(=O)C4=CN(CCOCCOCCOCCNC(=O)CN5CCN(C(=O)N6C(C7=CC=C(OC)C=C7OC(C)C)=N[C@H](C7=CC=C(Cl)C=C7)[C@@H]6C6=CC=C(Cl)C=C6)CC5=O)N=N4)=C3)=N2)C=C1", "label": -1}, "404": {"pro_comp_id": 249, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_11_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "249_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C)(C2=CC=C(Cl)C=C2)C(C)(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC(=O)NCCOCCOCCOCCN2C=C(C(=O)N3CCC[C@@H](N4N=C(C5=CC=C(OC6=CC=CC=C6)C=C5)C5=C(N)N=CN=C54)C3)N=N2)CC1", "label": -1}, "405": {"pro_comp_id": 250, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_11_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "250_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C)(C2=CC=C(Cl)C=C2)C(C)(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC(=O)NCCOCCOCCOCCOCCN2C=C(C(=O)N3CCC[C@@H](N4N=C(C5=CC=C(OC6=CC=CC=C6)C=C5)C5=C(N)N=CN=C54)C3)N=N2)CC1", "label": -1}, "406": {"pro_comp_id": 251, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "251_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN(CCCCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": -1}, "407": {"pro_comp_id": 252, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "252_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCC2=CN(CCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": -1}, "408": {"pro_comp_id": 253, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "253_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN(CCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": -1}, "409": {"pro_comp_id": 254, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "254_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "410": {"pro_comp_id": 255, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "255_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "411": {"pro_comp_id": 256, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "256_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCCCCOC3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "412": {"pro_comp_id": 257, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "257_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCOC3=CC=C(C4=CC=C(N5C(=S)N(C6=CC=C(C#N)C(C(F)(F)F)=C6)C(=O)C5(C)C)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "413": {"pro_comp_id": 258, "tar_path": "BCL6_P41182.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BCL6_P41182_34_lig_smina_out.mol2", "protac_path": "258_protac.mol2", "smiles": "CN1C(=O)CCC2=CC3=CC(=C21)OCCOC[C@H]1CN(C(=O)CCC(=O)NCCCOCCOCCOC2=CC=CC4=C2C(=O)N(C2CCC(=O)NC2=O)C4=O)CCN1C1=NC=C(Cl)C(=N1)N3", "label": -1}, "414": {"pro_comp_id": 259, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "259_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "415": {"pro_comp_id": 260, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "260_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C(=O)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "416": {"pro_comp_id": 261, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "261_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "417": {"pro_comp_id": 262, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "262_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "418": {"pro_comp_id": 263, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "263_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "419": {"pro_comp_id": 264, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "264_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "420": {"pro_comp_id": 265, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "265_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOC3=CC=C(NC4=NC=C(C(F)(F)F)C(NCC5=CC=CC(N(C)S(C)(=O)=O)=C5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "421": {"pro_comp_id": 266, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "266_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOC3=CC=C(NC4=NC=C(C(F)(F)F)C(NCC5=CC=CC(N(C)S(C)(=O)=O)=C5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "422": {"pro_comp_id": 267, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "267_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOC3=CC=C(NC4=NC=C(C(F)(F)F)C(NCC5=CC=CC(N(C)S(C)(=O)=O)=C5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "423": {"pro_comp_id": 267, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "267_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOC3=CC=C(NC4=NC=C(C(F)(F)F)C(NCC5=CC=CC(N(C)S(C)(=O)=O)=C5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "424": {"pro_comp_id": 268, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "268_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCCOC3=CC=C(NC4=NC=C(C(F)(F)F)C(NCC5=CC=CC(N(C)S(C)(=O)=O)=C5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "425": {"pro_comp_id": 269, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "269_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOC3=CC=C(NC4=NC=C(C(F)(F)F)C(NCC5=CC=CC(N(C)S(C)(=O)=O)=C5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "426": {"pro_comp_id": 270, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "270_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOC3=CC=C(NC4=NC=C(C(F)(F)F)C(NCC5=CC=CC(N(C)S(C)(=O)=O)=C5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "427": {"pro_comp_id": 271, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "271_protac.mol2", "smiles": "CN(C1=CC=CC(CNC2=NC(NC3=CC=C(OCCCOCCC(=O)NCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C2C(F)(F)F)=C1)S(C)(=O)=O", "label": 1}, "428": {"pro_comp_id": 272, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "272_protac.mol2", "smiles": "CN(C1=CC=CC(CNC2=NC(NC3=CC=C(OCCOCCOCCC(=O)NCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C2C(F)(F)F)=C1)S(C)(=O)=O", "label": 1}, "429": {"pro_comp_id": 273, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "273_protac.mol2", "smiles": "CN(C1=CC=CC(CNC2=NC(NC3=CC=C(OCCOCCOCCOCCOCCC(=O)NCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C2C(F)(F)F)=C1)S(C)(=O)=O", "label": 1}, "430": {"pro_comp_id": 274, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3_P36888_36_lig_smina_out.mol2", "protac_path": "274_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOC3=CC=C4C(=C3)SC3=NC(C5=CC=C(NC(=O)NC6=NOC(C(C)(C)C)=C6)C=C5)=CN34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "431": {"pro_comp_id": 275, "tar_path": "HER2_P04626.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HER2_P04626_37_lig_smina_out.mol2", "protac_path": "275_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(C4=CC=C5N=CN=C(NC6=CC=C(OCC7=CC=CC(F)=C7)C(Cl)=C6)C5=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "432": {"pro_comp_id": 275, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_37_lig_smina_out.mol2", "protac_path": "275_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(C4=CC=C5N=CN=C(NC6=CC=C(OCC7=CC=CC(F)=C7)C(Cl)=C6)C5=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "433": {"pro_comp_id": 275, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_37_lig_smina_out.mol2", "protac_path": "275_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(C4=CC=C5N=CN=C(NC6=CC=C(OCC7=CC=CC(F)=C7)C(Cl)=C6)C5=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "434": {"pro_comp_id": 275, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_37_lig_smina_out.mol2", "protac_path": "275_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(C4=CC=C5N=CN=C(NC6=CC=C(OCC7=CC=CC(F)=C7)C(Cl)=C6)C5=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "435": {"pro_comp_id": 275, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_37_lig_smina_out.mol2", "protac_path": "275_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(C4=CC=C5N=CN=C(NC6=CC=C(OCC7=CC=CC(F)=C7)C(Cl)=C6)C5=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "436": {"pro_comp_id": 276, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "276_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 1}, "437": {"pro_comp_id": 277, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_39_lig_smina_out.mol2", "protac_path": "277_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOCCCCOCCCCOC3=CC4=NC=NC(NC5=CC=C(F)C(Cl)=C5)=C4C=C3NC(=O)/C=C/CN(C)C)C(C)(C)C)C=C2)SC=N1", "label": 0}, "438": {"pro_comp_id": 278, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_37_lig_smina_out.mol2", "protac_path": "278_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC=C(C4=CC=C5N=CN=C(NC6=CC=C(OCC7=CC=CC(F)=C7)C(Cl)=C6)C5=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "439": {"pro_comp_id": 278, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_37_lig_smina_out.mol2", "protac_path": "278_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC=C(C4=CC=C5N=CN=C(NC6=CC=C(OCC7=CC=CC(F)=C7)C(Cl)=C6)C5=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "440": {"pro_comp_id": 278, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_37_lig_smina_out.mol2", "protac_path": "278_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC=C(C4=CC=C5N=CN=C(NC6=CC=C(OCC7=CC=CC(F)=C7)C(Cl)=C6)C5=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "441": {"pro_comp_id": 278, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_37_lig_smina_out.mol2", "protac_path": "278_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC=C(C4=CC=C5N=CN=C(NC6=CC=C(OCC7=CC=CC(F)=C7)C(Cl)=C6)C5=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "442": {"pro_comp_id": 279, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MCL1_Q07820_3_lig_smina_out.mol2", "protac_path": "279_protac.mol2", "smiles": "CC1=NN(C)C(COC2=CC=C(N3CCN(C(=O)CCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=C1C1=CC=CC2=C1N(CCN1CCOCC1)C(C(=O)O)=C2CCCOC1=CC=CC2=CC=CC=C12", "label": -1}, "443": {"pro_comp_id": 280, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "280_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCCCCCOCCOCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 1}, "444": {"pro_comp_id": 281, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "281_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCCCOCCCCOCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 1}, "445": {"pro_comp_id": 282, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "282_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCCOCCCOCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 1}, "446": {"pro_comp_id": 283, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "283_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCOCCOCC(=O)NC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": 1}, "447": {"pro_comp_id": 283, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "283_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCOCCOCC(=O)NC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": 1}, "448": {"pro_comp_id": 283, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "283_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCOCCOCC(=O)NC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": 1}, "449": {"pro_comp_id": 283, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "283_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCOCCOCC(=O)NC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "450": {"pro_comp_id": 283, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "283_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCOCCOCC(=O)NC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "451": {"pro_comp_id": 283, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "283_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCOCCOCC(=O)NC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "452": {"pro_comp_id": 283, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "283_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCOCCOCC(=O)NC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "453": {"pro_comp_id": 283, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "283_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCOCCOCC(=O)NC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "454": {"pro_comp_id": 284, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "284_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCCCOCCCCOCC(=O)NC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": 1}, "455": {"pro_comp_id": 285, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "285_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCCOCCC(=O)NCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "456": {"pro_comp_id": 285, "tar_path": "RIPK2_O43353.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "RIPK2_O43353_40_lig_smina_out.mol2", "protac_path": "285_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCCOCCC(=O)NCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "457": {"pro_comp_id": 285, "tar_path": "MerTK_Q12866.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MerTK_Q12866_40_lig_smina_out.mol2", "protac_path": "285_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCCOCCC(=O)NCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "458": {"pro_comp_id": 285, "tar_path": "p38delta_O15264.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "p38delta_O15264_40_lig_smina_out.mol2", "protac_path": "285_protac.mol2", "smiles": "COC1=CC2=C(OC3=CC=C(NC(=O)C4(C(=O)NC5=CC=C(F)C=C5)CC4)C=C3F)C=CN=C2C=C1OCCCOCCCOCCC(=O)NCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "459": {"pro_comp_id": 286, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_41_lig_smina_out.mol2", "protac_path": "286_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCCOC4=C(O)C=C(O)C5=C4OC(C4=CC=CC=C4)=CC5=O)=C3C2=O)C(=O)N1", "label": -1}, "460": {"pro_comp_id": 287, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_41_lig_smina_out.mol2", "protac_path": "287_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCCCOC4=C(O)C=C(O)C5=C4OC(C4=CC=CC=C4)=CC5=O)=C3C2=O)C(=O)N1", "label": -1}, "461": {"pro_comp_id": 288, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_41_lig_smina_out.mol2", "protac_path": "288_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCCCCOC4=C(O)C=C(O)C5=C4OC(C4=CC=CC=C4)=CC5=O)=C3C2=O)C(=O)N1", "label": -1}, "462": {"pro_comp_id": 289, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_41_lig_smina_out.mol2", "protac_path": "289_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCCCCCCOC4=C(O)C=C(O)C5=C4OC(C4=CC=CC=C4)=CC5=O)=C3C2=O)C(=O)N1", "label": -1}, "463": {"pro_comp_id": 290, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_41_lig_smina_out.mol2", "protac_path": "290_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCCN4C=C(COC5=C(O)C=C(O)C6=C5OC(C5=CC=CC=C5)=CC6=O)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "464": {"pro_comp_id": 291, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_41_lig_smina_out.mol2", "protac_path": "291_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCCCN4C=C(COC5=C(O)C=C(O)C6=C5OC(C5=CC=CC=C5)=CC6=O)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "465": {"pro_comp_id": 292, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_41_lig_smina_out.mol2", "protac_path": "292_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCCCCN4C=C(COC5=C(O)C=C(O)C6=C5OC(C5=CC=CC=C5)=CC6=O)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "466": {"pro_comp_id": 293, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_41_lig_smina_out.mol2", "protac_path": "293_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCCCCCCN4C=C(COC5=C(O)C=C(O)C6=C5OC(C5=CC=CC=C5)=CC6=O)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "467": {"pro_comp_id": 294, "tar_path": "GCN5_Q92830.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GCN5_Q92830_42_lig_smina_out.mol2", "protac_path": "294_protac.mol2", "smiles": "CN1C[C@H](NC2=C(Br)C(=O)N(C)N=C2)C[C@H](C2=CC=C(C(=O)N(C)CCCN(C)C3=CC=C(CCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C2)C1", "label": 1}, "468": {"pro_comp_id": 294, "tar_path": "PCAF_Q92831.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PCAF_Q92831_42_lig_smina_out.mol2", "protac_path": "294_protac.mol2", "smiles": "CN1C[C@H](NC2=C(Br)C(=O)N(C)N=C2)C[C@H](C2=CC=C(C(=O)N(C)CCCN(C)C3=CC=C(CCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C2)C1", "label": 1}, "469": {"pro_comp_id": 295, "tar_path": "PCAF_Q92831.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PCAF_Q92831_43_lig_smina_out.mol2", "protac_path": "295_protac.mol2", "smiles": "CN1C[C@@H](NC2=C(Br)C(=O)N(C)N=C2)C[C@@H](C2=CC=C(C(=O)N(C)CCCN(C)C3=CC=C(CCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C2)C1", "label": -1}, "470": {"pro_comp_id": 296, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "296_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3C2=O)C(=O)N1", "label": -1}, "471": {"pro_comp_id": 297, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "297_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCOCCOCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3C2=O)C(=O)N1", "label": -1}, "472": {"pro_comp_id": 298, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "298_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCOCCCCOCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3C2=O)C(=O)N1", "label": -1}, "473": {"pro_comp_id": 299, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "299_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCOCCOCCOCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3C2=O)C(=O)N1", "label": -1}, "474": {"pro_comp_id": 300, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "300_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3C2=O)C(=O)N1", "label": -1}, "475": {"pro_comp_id": 301, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_44_lig_smina_out.mol2", "protac_path": "301_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCOCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3C2=O)C(=O)N1", "label": -1}, "476": {"pro_comp_id": 302, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_44_lig_smina_out.mol2", "protac_path": "302_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(C(=O)NCCOCCOCCNC(=O)C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3C2=O)C(=O)N1", "label": -1}, "477": {"pro_comp_id": 303, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_45_lig_smina_out.mol2", "protac_path": "303_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCCCCOC4=CC=C(CC(=O)NC5=N[NH]C(C6CCC6)=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "478": {"pro_comp_id": 304, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_46_lig_smina_out.mol2", "protac_path": "304_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCCN4CCN(C5=NC(N6CCOCC6)=NC(N6C(C(F)F)=NC7=CC=CC=C76)=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "479": {"pro_comp_id": 305, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_46_lig_smina_out.mol2", "protac_path": "305_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(C2=NC(N3CCOCC3)=NC(N3C(C(F)F)=NC4=CC=CC=C43)=N2)CC1)NCCCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "480": {"pro_comp_id": 306, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_46_lig_smina_out.mol2", "protac_path": "306_protac.mol2", "smiles": "O=C(CCC(=O)NCCCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCN(C2=NC(N3CCOCC3)=NC(N3C(C(F)F)=NC4=CC=CC=C43)=N2)CC1", "label": -1}, "481": {"pro_comp_id": 307, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_46_lig_smina_out.mol2", "protac_path": "307_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(C2=NC(N3CCOCC3)=NC(N3C(C(F)F)=NC4=CC=CC=C43)=N2)CC1)NCCCCCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "482": {"pro_comp_id": 308, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_46_lig_smina_out.mol2", "protac_path": "308_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCN4C=C(CN5CCN(C6=NC(N7CCOCC7)=NC(N7C(C(F)F)=NC8=CC=CC=C87)=N6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "483": {"pro_comp_id": 309, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_46_lig_smina_out.mol2", "protac_path": "309_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCCN4C=C(CN5CCN(C6=NC(N7CCOCC7)=NC(N7C(C(F)F)=NC8=CC=CC=C87)=N6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "484": {"pro_comp_id": 310, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "310_protac.mol2", "smiles": "CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)SCCCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "485": {"pro_comp_id": 310, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "310_protac.mol2", "smiles": "CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)SCCCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "486": {"pro_comp_id": 311, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "311_protac.mol2", "smiles": "CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)SCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "487": {"pro_comp_id": 312, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "312_protac.mol2", "smiles": "CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)SCCOCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "488": {"pro_comp_id": 313, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "313_protac.mol2", "smiles": "CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)SCCCOCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "489": {"pro_comp_id": 314, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "314_protac.mol2", "smiles": "CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)SCCCCOCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "490": {"pro_comp_id": 315, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "315_protac.mol2", "smiles": "CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)SCCOCCOCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "505": {"pro_comp_id": 328, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "328_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "506": {"pro_comp_id": 328, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "328_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "507": {"pro_comp_id": 328, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "328_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "508": {"pro_comp_id": 328, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "328_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "509": {"pro_comp_id": 328, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "328_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "510": {"pro_comp_id": 328, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "328_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "511": {"pro_comp_id": 329, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_49_lig_smina_out.mol2", "protac_path": "329_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "512": {"pro_comp_id": 329, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_49_lig_smina_out.mol2", "protac_path": "329_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "513": {"pro_comp_id": 329, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_49_lig_smina_out.mol2", "protac_path": "329_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "514": {"pro_comp_id": 329, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_49_lig_smina_out.mol2", "protac_path": "329_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "515": {"pro_comp_id": 329, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_49_lig_smina_out.mol2", "protac_path": "329_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "516": {"pro_comp_id": 329, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_49_lig_smina_out.mol2", "protac_path": "329_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "517": {"pro_comp_id": 329, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_49_lig_smina_out.mol2", "protac_path": "329_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "518": {"pro_comp_id": 329, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_49_lig_smina_out.mol2", "protac_path": "329_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "519": {"pro_comp_id": 329, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_49_lig_smina_out.mol2", "protac_path": "329_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "520": {"pro_comp_id": 329, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_49_lig_smina_out.mol2", "protac_path": "329_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "521": {"pro_comp_id": 329, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_49_lig_smina_out.mol2", "protac_path": "329_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "522": {"pro_comp_id": 330, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "523": {"pro_comp_id": 330, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "524": {"pro_comp_id": 330, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "525": {"pro_comp_id": 330, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "526": {"pro_comp_id": 330, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "527": {"pro_comp_id": 330, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "528": {"pro_comp_id": 330, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "529": {"pro_comp_id": 330, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "530": {"pro_comp_id": 330, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "531": {"pro_comp_id": 330, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "532": {"pro_comp_id": 330, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "533": {"pro_comp_id": 330, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "534": {"pro_comp_id": 330, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "535": {"pro_comp_id": 330, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "536": {"pro_comp_id": 330, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "537": {"pro_comp_id": 330, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "538": {"pro_comp_id": 330, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "539": {"pro_comp_id": 330, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "540": {"pro_comp_id": 330, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "541": {"pro_comp_id": 330, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "542": {"pro_comp_id": 330, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "545": {"pro_comp_id": 330, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "330_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "546": {"pro_comp_id": 331, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "331_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(NC(=O)CCC(=O)NCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1", "label": -1}, "547": {"pro_comp_id": 332, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "332_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1", "label": -1}, "548": {"pro_comp_id": 333, "tar_path": "ERRalpha_P11474.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERRalpha_P11474_51_lig_smina_out.mol2", "protac_path": "333_protac.mol2", "smiles": "COC1=CC(/C=C2\\SC(=O)N(CCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C2=O)=CC=C1OC1=CC=C(C#N)C=C1C(F)(F)F", "label": 0}, "549": {"pro_comp_id": 334, "tar_path": "RIPK2_O43353.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "RIPK2_O43353_52_lig_smina_out.mol2", "protac_path": "334_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC3=CC4=NC=CC(NC5=CC=C6SC=NC6=C5)=C4C=C3S(=O)(=O)C(C)(C)C)C(C)(C)C)C=C2)SC=N1", "label": 1}, "550": {"pro_comp_id": 334, "tar_path": "RIPK2_O43353.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "RIPK2_O43353_52_lig_smina_out.mol2", "protac_path": "334_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC3=CC4=NC=CC(NC5=CC=C6SC=NC6=C5)=C4C=C3S(=O)(=O)C(C)(C)C)C(C)(C)C)C=C2)SC=N1", "label": 1}, "551": {"pro_comp_id": 335, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "552": {"pro_comp_id": 335, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "553": {"pro_comp_id": 335, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "554": {"pro_comp_id": 335, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "555": {"pro_comp_id": 335, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "556": {"pro_comp_id": 335, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "557": {"pro_comp_id": 335, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "558": {"pro_comp_id": 335, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "559": {"pro_comp_id": 335, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "560": {"pro_comp_id": 335, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "561": {"pro_comp_id": 335, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "562": {"pro_comp_id": 335, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "563": {"pro_comp_id": 335, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "564": {"pro_comp_id": 335, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "565": {"pro_comp_id": 335, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "566": {"pro_comp_id": 335, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "567": {"pro_comp_id": 335, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "568": {"pro_comp_id": 335, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "569": {"pro_comp_id": 335, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "570": {"pro_comp_id": 335, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "335_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "571": {"pro_comp_id": 336, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "336_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "572": {"pro_comp_id": 336, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "336_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "573": {"pro_comp_id": 336, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "336_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "574": {"pro_comp_id": 337, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_7_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "337_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "575": {"pro_comp_id": 337, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_7_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "337_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "576": {"pro_comp_id": 337, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_7_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "337_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "577": {"pro_comp_id": 338, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "AR_P10275_25_lig_smina_out.mol2", "protac_path": "338_protac.mol2", "smiles": "COC1=CC=C(C2=N[C@H](C3=CC=C(Cl)C=C3)[C@H](C3=CC=C(Cl)C=C3)N2C(=O)N2CCN(CC(=O)NCCOCCOCCOCC(=O)NC3=CC=C(OC[C@](C)(O)C(=O)NC4=CC=C([N+](=O)[O-])C(C(F)(F)F)=C4)C=C3)C(=O)C2)C(OC(C)C)=C1", "label": -1}, "578": {"pro_comp_id": 339, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "339_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "579": {"pro_comp_id": 339, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "339_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "580": {"pro_comp_id": 339, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "339_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "581": {"pro_comp_id": 339, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "339_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "582": {"pro_comp_id": 340, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "340_protac.mol2", "smiles": "COC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C(=O)NCCCCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2C)N2C(C)=NN=C12", "label": 1}, "583": {"pro_comp_id": 341, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "341_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "584": {"pro_comp_id": 342, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "342_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "585": {"pro_comp_id": 342, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "342_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "586": {"pro_comp_id": 343, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "343_protac.mol2", "smiles": "COC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C(=O)NCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2C)N2C(C)=NN=C12", "label": 1}, "587": {"pro_comp_id": 344, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "344_protac.mol2", "smiles": "COC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C(=O)NCCCCCCCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)=C2C)N2C(C)=NN=C12", "label": -1}, "588": {"pro_comp_id": 345, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "345_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "589": {"pro_comp_id": 346, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "346_protac.mol2", "smiles": "COC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C(=O)NCCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2C)N2C(C)=NN=C12", "label": -1}, "590": {"pro_comp_id": 347, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "347_protac.mol2", "smiles": "COC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C(=O)NCCCCCCCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)=C2C)N2C(C)=NN=C12", "label": -1}, "591": {"pro_comp_id": 348, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "348_protac.mol2", "smiles": "COC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C(=O)NCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2C)N2C(C)=NN=C12", "label": -1}, "592": {"pro_comp_id": 349, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "349_protac.mol2", "smiles": "COC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2C)N2C(C)=NN=C12", "label": -1}, "593": {"pro_comp_id": 350, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "350_protac.mol2", "smiles": "COC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C(=O)NCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2C)N2C(C)=NN=C12", "label": 1}, "594": {"pro_comp_id": 351, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MCL1_Q07820_3_lig_smina_out.mol2", "protac_path": "351_protac.mol2", "smiles": "CC1=NN(C)C(COC2=CC=C(N3CCN(S(=O)(=O)N(C)C)CC3)C=C2)=C1C1=CC=CC2=C1N(CCN1CCN(C(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C(=O)O)=C2CCCOC1=CC=CC2=CC=CC=C12", "label": -1}, "595": {"pro_comp_id": 352, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MCL1_Q07820_3_lig_smina_out.mol2", "protac_path": "352_protac.mol2", "smiles": "CC1=NN(C)C(COC2=CC=C(N3CCN(C(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=C1C1=CC=CC2=C1N(CCN1CCOCC1)C(C(=O)O)=C2CCCOC1=CC=CC2=CC=CC=C12", "label": -1}, "596": {"pro_comp_id": 353, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MCL1_Q07820_3_lig_smina_out.mol2", "protac_path": "353_protac.mol2", "smiles": "CC1=NN(C)C(COC2=CC=C(N3CCN(C(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=C1C1=CC=CC2=C1N(CCN1CCOCC1)C(C(=O)O)=C2CCCOC1=CC=CC2=CC=CC=C12", "label": -1}, "597": {"pro_comp_id": 354, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_30_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "354_protac.mol2", "smiles": "C#CC1=CC=C([C@H](CC(=O)N2CCC(N3CCC(C#CC4=CC=C(C(=O)N[C@H]5C(C)(C)[C@H](OC6=CC=C(C#N)C(Cl)=C6)C5(C)C)C=C4)CC3)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C=C1", "label": 1}, "598": {"pro_comp_id": 355, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_31_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "355_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CCC(C#CC4=CC=C(C(=O)N[C@H]5C(C)(C)[C@H](OC6=CC=C(C#N)C(Cl)=C6)C5(C)C)C=C4)CC3)CC2)C2=CC=C(C#N)C=C2)C(C)C)=C1", "label": 1}, "599": {"pro_comp_id": 356, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_32_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "356_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CCC(C#CC4=CC=C(C(=O)N[C@H]5C(C)(C)[C@H](OC6=CC=C(C#N)C(Cl)=C6)C5(C)C)C=C4)CC3)CC2)C2=CC=C(Br)C=C2)C(C)C)=C1", "label": 0}, "600": {"pro_comp_id": 357, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "357_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CCC(C#CC4=CC=C(C(=O)N[C@H]5C(C)(C)[C@H](OC6=CC=C(C#N)C(Cl)=C6)C5(C)C)C=C4)CC3)CC2)C2=CC=C(Cl)C=C2)C(C)C)=C1", "label": 1}, "601": {"pro_comp_id": 358, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_34_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "358_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CCC(C#CC4=CC=C(C(=O)N[C@H]5C(C)(C)[C@H](OC6=CC=C(C#N)C(Cl)=C6)C5(C)C)C=C4)CC3)CC2)C2=CC=C(F)C=C2)C(C)C)=C1", "label": 1}, "602": {"pro_comp_id": 359, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_35_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "359_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CCC(C#CC4=CC=C(C(=O)N[C@H]5C(C)(C)[C@H](OC6=CC=C(C#N)C(Cl)=C6)C5(C)C)C=C4)CC3)CC2)C2=CC=CC=C2)C(C)C)=C1", "label": 0}, "603": {"pro_comp_id": 360, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_36_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "360_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)N1CCC(N2CCC(C#CC3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(Cl)=C5)C4(C)C)C=C3)CC2)CC1)C1=CC=CC=C1)C(C)C", "label": 0}, "604": {"pro_comp_id": 361, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_35_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "361_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CC(C#CC4=CC=C(C(=O)N[C@H]5C(C)(C)[C@H](OC6=CC=C(C#N)C(Cl)=C6)C5(C)C)C=C4)C3)CC2)C2=CC=CC=C2)C(C)C)=C1", "label": 0}, "605": {"pro_comp_id": 362, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_35_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "362_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CC(N3CCC(C#CC4=CC=C(C(=O)N[C@H]5C(C)(C)[C@H](OC6=CC=C(C#N)C(Cl)=C6)C5(C)C)C=C4)CC3)C2)C2=CC=CC=C2)C(C)C)=C1", "label": 0}, "606": {"pro_comp_id": 363, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_35_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "363_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(C#CC3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(Cl)=C5)C4(C)C)C=C3)CC2)C2=CC=CC=C2)C(C)C)=C1", "label": 1}, "607": {"pro_comp_id": 364, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_35_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "364_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(C3CN(C4=CC=C(C(=O)N[C@H]5C(C)(C)[C@H](OC6=CC=C(C#N)C(Cl)=C6)C5(C)C)C=C4)C3)CC2)C2=CC=CC=C2)C(C)C)=C1", "label": 1}, "608": {"pro_comp_id": 365, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_35_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "365_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CC(C4=CC=C(C(=O)N[C@H]5C(C)(C)[C@H](OC6=CC=C(C#N)C(Cl)=C6)C5(C)C)C=C4)C3)CC2)C2=CC=CC=C2)C(C)C)=C1", "label": 1}, "609": {"pro_comp_id": 366, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_35_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "366_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(C3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(Cl)=C5)C4(C)C)C=C3)CC2)C2=CC=CC=C2)C(C)C)=C1", "label": 1}, "610": {"pro_comp_id": 367, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_35_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "367_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCN(C3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(Cl)=C5)C4(C)C)C=C3)CC2)C2=CC=CC=C2)C(C)C)=C1", "label": 1}, "611": {"pro_comp_id": 368, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "368_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(C#CC3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(Cl)=C5)C4(C)C)C=C3)CC2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": 1}, "612": {"pro_comp_id": 369, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_34_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "369_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(C#CC3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(Cl)=C5)C4(C)C)C=C3)CC2)C2=CC=C(F)C=C2)C(C)C)=C1", "label": 1}, "613": {"pro_comp_id": 370, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "370_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(C#CC3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(Cl)=C5)C4(C)C)C=C3)CC2)C2=CC=C(Cl)C=C2)C(C)C)=C1", "label": 1}, "614": {"pro_comp_id": 371, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_32_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "371_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(C#CC3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(Cl)=C5)C4(C)C)C=C3)CC2)C2=CC=C(Br)C=C2)C(C)C)=C1", "label": 1}, "615": {"pro_comp_id": 372, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_31_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "372_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(C#CC3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(Cl)=C5)C4(C)C)C=C3)CC2)C2=CC=C(C#N)C=C2)C(C)C)=C1", "label": 1}, "616": {"pro_comp_id": 373, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_30_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "373_protac.mol2", "smiles": "C#CC1=CC=C([C@H](CC(=O)N2CCC(C#CC3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(Cl)=C5)C4(C)C)C=C3)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C=C1", "label": 1}, "617": {"pro_comp_id": 374, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_36_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "374_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)N1CCC(C#CC2=CC=C(C(=O)N[C@H]3C(C)(C)[C@H](OC4=CC=C(C#N)C(Cl)=C4)C3(C)C)C=C2)CC1)C1=CC=CC=C1)C(C)C", "label": 0}, "618": {"pro_comp_id": 375, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "375_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "619": {"pro_comp_id": 375, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "375_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "620": {"pro_comp_id": 376, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "376_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "621": {"pro_comp_id": 376, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "376_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "622": {"pro_comp_id": 377, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "377_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "623": {"pro_comp_id": 377, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "377_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "624": {"pro_comp_id": 378, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "378_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "625": {"pro_comp_id": 378, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "378_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "626": {"pro_comp_id": 379, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "379_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "627": {"pro_comp_id": 379, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "379_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "628": {"pro_comp_id": 380, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "380_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "629": {"pro_comp_id": 380, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "380_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "630": {"pro_comp_id": 381, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "381_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "631": {"pro_comp_id": 381, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "381_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "632": {"pro_comp_id": 382, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "382_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "633": {"pro_comp_id": 382, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "382_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "634": {"pro_comp_id": 383, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "383_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "635": {"pro_comp_id": 383, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "383_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "636": {"pro_comp_id": 384, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "384_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "637": {"pro_comp_id": 384, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "384_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "638": {"pro_comp_id": 385, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "385_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "639": {"pro_comp_id": 385, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "385_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "640": {"pro_comp_id": 386, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "386_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "641": {"pro_comp_id": 386, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "386_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "642": {"pro_comp_id": 387, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "387_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCCC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "643": {"pro_comp_id": 387, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "387_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCCC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "644": {"pro_comp_id": 388, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "388_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)C5=CN(CCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "645": {"pro_comp_id": 388, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "388_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)C5=CN(CCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "646": {"pro_comp_id": 389, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "389_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CC5=CN(CCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "647": {"pro_comp_id": 389, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "389_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CC5=CN(CCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "648": {"pro_comp_id": 390, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "390_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCC5=CN(CCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "649": {"pro_comp_id": 390, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "390_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCC5=CN(CCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "650": {"pro_comp_id": 391, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "391_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCC5=CN(CCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "651": {"pro_comp_id": 391, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "391_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCC5=CN(CCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "652": {"pro_comp_id": 392, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "392_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCC#CC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "653": {"pro_comp_id": 392, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "392_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCC#CC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "654": {"pro_comp_id": 393, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "393_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCC#CC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "655": {"pro_comp_id": 393, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "393_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCC#CC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "656": {"pro_comp_id": 394, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_54_lig_smina_out.mol2", "protac_path": "394_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CC6=CN(CCOCCNC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)N=N6)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": 0}, "657": {"pro_comp_id": 394, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_54_lig_smina_out.mol2", "protac_path": "394_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CC6=CN(CCOCCNC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)N=N6)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": 1}, "658": {"pro_comp_id": 395, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_54_lig_smina_out.mol2", "protac_path": "395_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CC6=CN(CCOCCOCCNC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)N=N6)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": 0}, "659": {"pro_comp_id": 395, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_54_lig_smina_out.mol2", "protac_path": "395_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CC6=CN(CCOCCOCCNC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)N=N6)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": 0}, "660": {"pro_comp_id": 396, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_54_lig_smina_out.mol2", "protac_path": "396_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CC6=CN(CCOCCOCCOCCNC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)N=N6)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": 0}, "661": {"pro_comp_id": 396, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_54_lig_smina_out.mol2", "protac_path": "396_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CC6=CN(CCOCCOCCOCCNC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)N=N6)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": 0}, "662": {"pro_comp_id": 397, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_54_lig_smina_out.mol2", "protac_path": "397_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CC6=CN(CCOCCOCCOCCOCCNC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)N=N6)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": 0}, "663": {"pro_comp_id": 397, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_54_lig_smina_out.mol2", "protac_path": "397_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CC6=CN(CCOCCOCCOCCOCCNC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)N=N6)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": 0}, "664": {"pro_comp_id": 398, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "398_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)N3CCC[C@@H](N4N=C(C5=CC=C(OC6=CC=C(F)C=C6F)C=C5)C(C(N)=O)=C4N)C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "665": {"pro_comp_id": 399, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "399_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCC(=O)N3CCC[C@@H](N4N=C(C5=CC=C(OC6=CC=C(F)C=C6F)C=C5)C(C(N)=O)=C4N)C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "678": {"pro_comp_id": 412, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "412_protac.mol2", "smiles": "COC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2C)N2C(C)=NN=C12", "label": 0}, "679": {"pro_comp_id": 412, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "412_protac.mol2", "smiles": "COC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2C)N2C(C)=NN=C12", "label": 0}, "680": {"pro_comp_id": 412, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "412_protac.mol2", "smiles": "COC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2C)N2C(C)=NN=C12", "label": 0}, "681": {"pro_comp_id": 413, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "413_protac.mol2", "smiles": "COC1=CC=C(C2=N[C@H](C3=CC=C(Cl)C=C3)[C@H](C3=CC=C(Cl)C=C3)N2C(=O)N2CCN(CC(=O)NCCOCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7C(C)=C(C(C)=O)C(=O)N(C8CCCC8)C7=N6)N=C5)CC4)N=N3)C(=O)C2)C(OC(C)C)=C1", "label": 0}, "682": {"pro_comp_id": 413, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "413_protac.mol2", "smiles": "COC1=CC=C(C2=N[C@H](C3=CC=C(Cl)C=C3)[C@H](C3=CC=C(Cl)C=C3)N2C(=O)N2CCN(CC(=O)NCCOCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7C(C)=C(C(C)=O)C(=O)N(C8CCCC8)C7=N6)N=C5)CC4)N=N3)C(=O)C2)C(OC(C)C)=C1", "label": 0}, "683": {"pro_comp_id": 414, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "414_protac.mol2", "smiles": "COC1=CC=C(C2=N[C@H](C3=CC=C(Cl)C=C3)[C@H](C3=CC=C(Cl)C=C3)N2C(=O)N2CCN(CC(=O)NCCOCCOCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7C(C)=C(C(C)=O)C(=O)N(C8CCCC8)C7=N6)N=C5)CC4)N=N3)C(=O)C2)C(OC(C)C)=C1", "label": 0}, "684": {"pro_comp_id": 414, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "414_protac.mol2", "smiles": "COC1=CC=C(C2=N[C@H](C3=CC=C(Cl)C=C3)[C@H](C3=CC=C(Cl)C=C3)N2C(=O)N2CCN(CC(=O)NCCOCCOCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7C(C)=C(C(C)=O)C(=O)N(C8CCCC8)C7=N6)N=C5)CC4)N=N3)C(=O)C2)C(OC(C)C)=C1", "label": 0}, "685": {"pro_comp_id": 415, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "415_protac.mol2", "smiles": "COC1=CC=C(C2=N[C@H](C3=CC=C(Cl)C=C3)[C@H](C3=CC=C(Cl)C=C3)N2C(=O)N2CCN(CC(=O)NCCOCCOCCOCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7C(C)=C(C(C)=O)C(=O)N(C8CCCC8)C7=N6)N=C5)CC4)N=N3)C(=O)C2)C(OC(C)C)=C1", "label": 0}, "686": {"pro_comp_id": 415, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "415_protac.mol2", "smiles": "COC1=CC=C(C2=N[C@H](C3=CC=C(Cl)C=C3)[C@H](C3=CC=C(Cl)C=C3)N2C(=O)N2CCN(CC(=O)NCCOCCOCCOCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7C(C)=C(C(C)=O)C(=O)N(C8CCCC8)C7=N6)N=C5)CC4)N=N3)C(=O)C2)C(OC(C)C)=C1", "label": 0}, "687": {"pro_comp_id": 416, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "416_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCNC(=O)CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "688": {"pro_comp_id": 416, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "416_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCNC(=O)CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "689": {"pro_comp_id": 417, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "417_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCNC(=O)CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "690": {"pro_comp_id": 417, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "417_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCNC(=O)CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "691": {"pro_comp_id": 418, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "418_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCNC(=O)CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "692": {"pro_comp_id": 418, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "418_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCNC(=O)CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "693": {"pro_comp_id": 419, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "419_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "694": {"pro_comp_id": 419, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "419_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "695": {"pro_comp_id": 420, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "420_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC6=CC=CC=C6)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "696": {"pro_comp_id": 420, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "420_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC6=CC=CC=C6)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "697": {"pro_comp_id": 421, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "421_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC6=CC=CC=C6)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "698": {"pro_comp_id": 421, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "421_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC6=CC=CC=C6)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "699": {"pro_comp_id": 422, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "422_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC6=CC=CC=C6)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "700": {"pro_comp_id": 422, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "422_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC6=CC=CC=C6)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "701": {"pro_comp_id": 423, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "423_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC6=CC=CC=C6)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "702": {"pro_comp_id": 423, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "423_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC6=CC=CC=C6)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "703": {"pro_comp_id": 424, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_55_lig_smina_out.mol2", "protac_path": "424_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N1C1CCCC1", "label": 0}, "704": {"pro_comp_id": 424, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_55_lig_smina_out.mol2", "protac_path": "424_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N1C1CCCC1", "label": 0}, "705": {"pro_comp_id": 425, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_55_lig_smina_out.mol2", "protac_path": "425_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N1C1CCCC1", "label": 0}, "706": {"pro_comp_id": 425, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_55_lig_smina_out.mol2", "protac_path": "425_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N1C1CCCC1", "label": 0}, "707": {"pro_comp_id": 426, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_55_lig_smina_out.mol2", "protac_path": "426_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N1C1CCCC1", "label": 0}, "708": {"pro_comp_id": 426, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_55_lig_smina_out.mol2", "protac_path": "426_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N1C1CCCC1", "label": 0}, "709": {"pro_comp_id": 427, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "427_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCC3=CC=C(S(=O)(=O)NC4=C(NC5=CC=C(I)C=C5F)N(C)C(=O)C(C)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "710": {"pro_comp_id": 427, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_56_lig_smina_out.mol2", "protac_path": "427_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCC3=CC=C(S(=O)(=O)NC4=C(NC5=CC=C(I)C=C5F)N(C)C(=O)C(C)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "711": {"pro_comp_id": 428, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "428_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)CCC3=CC=C(S(=O)(=O)NC4=C(NC5=CC=C(I)C=C5F)N(C)C(=O)C(C)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "712": {"pro_comp_id": 428, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_56_lig_smina_out.mol2", "protac_path": "428_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)CCC3=CC=C(S(=O)(=O)NC4=C(NC5=CC=C(I)C=C5F)N(C)C(=O)C(C)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "713": {"pro_comp_id": 429, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "429_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)COC3=CC=C(S(=O)(=O)NC4=C(NC5=CC=C(I)C=C5F)N(C)C(=O)C(C)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "714": {"pro_comp_id": 429, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_56_lig_smina_out.mol2", "protac_path": "429_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)COC3=CC=C(S(=O)(=O)NC4=C(NC5=CC=C(I)C=C5F)N(C)C(=O)C(C)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "715": {"pro_comp_id": 430, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "430_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)COC3=CC=C(S(=O)(=O)NC4=C(NC5=CC=C(I)C=C5F)N(C)C(=O)C(C)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "716": {"pro_comp_id": 431, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "431_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C3=CC=C(S(=O)(=O)NC4=C(NC5=CC=C(I)C=C5F)N(C)C(=O)C(C)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "717": {"pro_comp_id": 432, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "432_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)C3=CC=C(S(=O)(=O)NC4=C(NC5=CC=C(I)C=C5F)N(C)C(=O)C(C)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "718": {"pro_comp_id": 433, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "433_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNCC3=CC=C(S(=O)(=O)NC4=C(NC5=CC=C(I)C=C5F)N(C)C(=O)C(C)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "719": {"pro_comp_id": 434, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "434_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNCC3=CC=C(S(=O)(=O)NC4=C(NC5=CC=C(I)C=C5F)N(C)C(=O)C(C)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "720": {"pro_comp_id": 435, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "435_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CC3=CC=C(S(=O)(=O)NC4=C(NC5=CC=C(I)C=C5F)N(C)C(=O)C(C)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "721": {"pro_comp_id": 436, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "436_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)CC3=CC=C(S(=O)(=O)NC4=C(NC5=CC=C(I)C=C5F)N(C)C(=O)C(C)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "722": {"pro_comp_id": 437, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "437_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(C(=O)NCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "723": {"pro_comp_id": 438, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "438_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(C(=O)NCCOCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "724": {"pro_comp_id": 439, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "439_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(CNCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "725": {"pro_comp_id": 440, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "440_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(CNCCOCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "726": {"pro_comp_id": 441, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "441_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(CC(=O)NCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "727": {"pro_comp_id": 442, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "442_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(CC(=O)NCCOCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "728": {"pro_comp_id": 443, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "443_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(CCC(=O)NCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "729": {"pro_comp_id": 444, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "444_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(CCC(=O)NCCOCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "730": {"pro_comp_id": 445, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "445_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(OCC(=O)NCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "731": {"pro_comp_id": 446, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "446_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(OCC(=O)NCCOCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "732": {"pro_comp_id": 447, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "447_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(C(=O)NCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "733": {"pro_comp_id": 448, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "448_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(C(=O)NCCOCCOCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "734": {"pro_comp_id": 449, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "449_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(CNCCOCCOCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "735": {"pro_comp_id": 450, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "450_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(CNCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "736": {"pro_comp_id": 451, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "451_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(CC(=O)NCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "737": {"pro_comp_id": 452, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "452_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(CC(=O)NCCOCCOCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "738": {"pro_comp_id": 453, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "453_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(CCC(=O)NCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "739": {"pro_comp_id": 454, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "454_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(CCC(=O)NCCOCCOCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "740": {"pro_comp_id": 455, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_56_lig_smina_out.mol2", "protac_path": "455_protac.mol2", "smiles": "CC1=CC(NS(=O)(=O)C2=CC=C(OCC(=O)NCCOCCOCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=C(NC2=CC=C(I)C=C2F)N(C)C1=O", "label": 0}, "760": {"pro_comp_id": 475, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "475_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "761": {"pro_comp_id": 476, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "476_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "762": {"pro_comp_id": 477, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "477_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 1}, "763": {"pro_comp_id": 478, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "478_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 1}, "764": {"pro_comp_id": 479, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "479_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "765": {"pro_comp_id": 480, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "480_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(CCCCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "766": {"pro_comp_id": 481, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "481_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)OCCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 1}, "767": {"pro_comp_id": 482, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "482_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)NCCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 1}, "768": {"pro_comp_id": 483, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "483_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)C3=CN(CCCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=C3)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "769": {"pro_comp_id": 484, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "484_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCN3C=C(C#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=N3)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "770": {"pro_comp_id": 485, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "485_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)N3CCC(CCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "771": {"pro_comp_id": 486, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "486_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCN3CCC(C#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "772": {"pro_comp_id": 487, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "487_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CC(=O)N3CCC(C#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "773": {"pro_comp_id": 488, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "488_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "774": {"pro_comp_id": 489, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "489_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 1}, "775": {"pro_comp_id": 490, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "490_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#CC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "776": {"pro_comp_id": 491, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "491_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#CC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "777": {"pro_comp_id": 492, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "492_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#CC3=CC=C4CN(C5CCC(=O)NC5=O)C(=O)C4=C3)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "778": {"pro_comp_id": 493, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_58_lig_smina_out.mol2", "protac_path": "493_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NCC1=CC=CC=C1", "label": 1}, "779": {"pro_comp_id": 494, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_57_lig_smina_out.mol2", "protac_path": "494_protac.mol2", "smiles": "CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(F)(F)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12", "label": 0}, "780": {"pro_comp_id": 495, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_59_lig_smina_out.mol2", "protac_path": "495_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(OP(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "781": {"pro_comp_id": 496, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_60_lig_smina_out.mol2", "protac_path": "496_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(CP(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 0}, "782": {"pro_comp_id": 497, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_61_lig_smina_out.mol2", "protac_path": "497_protac.mol2", "smiles": "C/C(=C\\C(=O)N[C@H]1CN(C(=O)CCCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C3=CC=CC=C3)C3=CC=CC=C3)N2C1=O)C1=CC=C(C(F)(F)P(=O)(O)O)C=C1", "label": 0}, "783": {"pro_comp_id": 498, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL2_P10415_62_lig_smina_out.mol2", "protac_path": "498_protac.mol2", "smiles": "O=C(CCCCC(=O)NCCN1C(=O)C2=CC=CC3=C(SC4=CC=C(Br)C=C4)C=CC(=C23)C1=O)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "784": {"pro_comp_id": 498, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MCL1_Q07820_62_lig_smina_out.mol2", "protac_path": "498_protac.mol2", "smiles": "O=C(CCCCC(=O)NCCN1C(=O)C2=CC=CC3=C(SC4=CC=C(Br)C=C4)C=CC(=C23)C1=O)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "785": {"pro_comp_id": 499, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL2_P10415_62_lig_smina_out.mol2", "protac_path": "499_protac.mol2", "smiles": "O=C(CCCCC(=O)NCCN1C(=O)C2=CC=CC3=C(SC4=CC=C(Br)C=C4)C=CC(=C23)C1=O)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "786": {"pro_comp_id": 499, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MCL1_Q07820_62_lig_smina_out.mol2", "protac_path": "499_protac.mol2", "smiles": "O=C(CCCCC(=O)NCCN1C(=O)C2=CC=CC3=C(SC4=CC=C(Br)C=C4)C=CC(=C23)C1=O)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "787": {"pro_comp_id": 500, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL2_P10415_62_lig_smina_out.mol2", "protac_path": "500_protac.mol2", "smiles": "O=C(CCCCC(=O)NCCN1C(=O)C2=CC=CC3=C(SC4=CC=C(Br)C=C4)C=CC(=C23)C1=O)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "788": {"pro_comp_id": 500, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MCL1_Q07820_62_lig_smina_out.mol2", "protac_path": "500_protac.mol2", "smiles": "O=C(CCCCC(=O)NCCN1C(=O)C2=CC=CC3=C(SC4=CC=C(Br)C=C4)C=CC(=C23)C1=O)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "789": {"pro_comp_id": 501, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL2_P10415_62_lig_smina_out.mol2", "protac_path": "501_protac.mol2", "smiles": "O=C(CCCCCNC(=O)CCCCC(=O)NCCN1C(=O)C2=CC=CC3=C(SC4=CC=C(Br)C=C4)C=CC(=C23)C1=O)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "790": {"pro_comp_id": 501, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MCL1_Q07820_62_lig_smina_out.mol2", "protac_path": "501_protac.mol2", "smiles": "O=C(CCCCCNC(=O)CCCCC(=O)NCCN1C(=O)C2=CC=CC3=C(SC4=CC=C(Br)C=C4)C=CC(=C23)C1=O)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "791": {"pro_comp_id": 502, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MCL1_Q07820_62_lig_smina_out.mol2", "protac_path": "502_protac.mol2", "smiles": "O=C(CCCCC(=O)NCCN1C(=O)C2=CC=CC3=C(SC4=CC=C(Br)C=C4)C=CC(=C23)C1=O)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "792": {"pro_comp_id": 502, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL2_P10415_62_lig_smina_out.mol2", "protac_path": "502_protac.mol2", "smiles": "O=C(CCCCC(=O)NCCN1C(=O)C2=CC=CC3=C(SC4=CC=C(Br)C=C4)C=CC(=C23)C1=O)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "793": {"pro_comp_id": 503, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL2_P10415_62_lig_smina_out.mol2", "protac_path": "503_protac.mol2", "smiles": "O=C(CCCCC(=O)NCCN1C(=O)C2=CC=CC3=C(SC4=CC=C(Br)C=C4)C=CC(=C23)C1=O)NCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "794": {"pro_comp_id": 503, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MCL1_Q07820_62_lig_smina_out.mol2", "protac_path": "503_protac.mol2", "smiles": "O=C(CCCCC(=O)NCCN1C(=O)C2=CC=CC3=C(SC4=CC=C(Br)C=C4)C=CC(=C23)C1=O)NCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "795": {"pro_comp_id": 504, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL2_P10415_63_lig_smina_out.mol2", "protac_path": "504_protac.mol2", "smiles": "N#CC1=C(NCCC(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C2=C3C(=CC=CC3=C(SC3=CC=C(Br)C=C3)C=C2)C1=O", "label": -1}, "796": {"pro_comp_id": 504, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MCL1_Q07820_63_lig_smina_out.mol2", "protac_path": "504_protac.mol2", "smiles": "N#CC1=C(NCCC(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C2=C3C(=CC=CC3=C(SC3=CC=C(Br)C=C3)C=C2)C1=O", "label": -1}, "797": {"pro_comp_id": 505, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL2_P10415_63_lig_smina_out.mol2", "protac_path": "505_protac.mol2", "smiles": "N#CC1=C(NCCC(=O)NCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C2=C3C(=CC=CC3=C(SC3=CC=C(Br)C=C3)C=C2)C1=O", "label": -1}, "798": {"pro_comp_id": 505, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MCL1_Q07820_63_lig_smina_out.mol2", "protac_path": "505_protac.mol2", "smiles": "N#CC1=C(NCCC(=O)NCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C2=C3C(=CC=CC3=C(SC3=CC=C(Br)C=C3)C=C2)C1=O", "label": -1}, "799": {"pro_comp_id": 506, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL2_P10415_63_lig_smina_out.mol2", "protac_path": "506_protac.mol2", "smiles": "N#CC1=C(NCCC(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C2=C3C(=CC=CC3=C(SC3=CC=C(Br)C=C3)C=C2)C1=O", "label": -1}, "800": {"pro_comp_id": 506, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MCL1_Q07820_63_lig_smina_out.mol2", "protac_path": "506_protac.mol2", "smiles": "N#CC1=C(NCCC(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C2=C3C(=CC=CC3=C(SC3=CC=C(Br)C=C3)C=C2)C1=O", "label": -1}, "801": {"pro_comp_id": 507, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL2_P10415_63_lig_smina_out.mol2", "protac_path": "507_protac.mol2", "smiles": "N#CC1=C(NCCC(=O)NCCCCCC(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C2=C3C(=CC=CC3=C(SC3=CC=C(Br)C=C3)C=C2)C1=O", "label": -1}, "802": {"pro_comp_id": 507, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MCL1_Q07820_63_lig_smina_out.mol2", "protac_path": "507_protac.mol2", "smiles": "N#CC1=C(NCCC(=O)NCCCCCC(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C2=C3C(=CC=CC3=C(SC3=CC=C(Br)C=C3)C=C2)C1=O", "label": -1}, "803": {"pro_comp_id": 508, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL2_P10415_63_lig_smina_out.mol2", "protac_path": "508_protac.mol2", "smiles": "N#CC1=C(NCCC(=O)NCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C2=C3C(=CC=CC3=C(SC3=CC=C(Br)C=C3)C=C2)C1=O", "label": -1}, "804": {"pro_comp_id": 508, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MCL1_Q07820_63_lig_smina_out.mol2", "protac_path": "508_protac.mol2", "smiles": "N#CC1=C(NCCC(=O)NCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C2=C3C(=CC=CC3=C(SC3=CC=C(Br)C=C3)C=C2)C1=O", "label": -1}, "805": {"pro_comp_id": 509, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_64_lig_smina_out.mol2", "protac_path": "509_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "806": {"pro_comp_id": 510, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_64_lig_smina_out.mol2", "protac_path": "510_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "807": {"pro_comp_id": 511, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_64_lig_smina_out.mol2", "protac_path": "511_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "808": {"pro_comp_id": 512, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_64_lig_smina_out.mol2", "protac_path": "512_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "809": {"pro_comp_id": 513, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_64_lig_smina_out.mol2", "protac_path": "513_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "810": {"pro_comp_id": 514, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_64_lig_smina_out.mol2", "protac_path": "514_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "811": {"pro_comp_id": 515, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_64_lig_smina_out.mol2", "protac_path": "515_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)CCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "812": {"pro_comp_id": 516, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_G1202R_Q9UM73_65_lig_smina_out.mol2", "protac_path": "516_protac.mol2", "smiles": "COC1=CC(N2CCC(NC(=O)CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "813": {"pro_comp_id": 517, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_G1202R_Q9UM73_65_lig_smina_out.mol2", "protac_path": "517_protac.mol2", "smiles": "COC1=CC(N2CCC(NC(=O)CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "814": {"pro_comp_id": 518, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_G1202R_Q9UM73_65_lig_smina_out.mol2", "protac_path": "518_protac.mol2", "smiles": "COC1=CC(N2CCC(NC(=O)CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "815": {"pro_comp_id": 519, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_G1202R_Q9UM73_65_lig_smina_out.mol2", "protac_path": "519_protac.mol2", "smiles": "COC1=CC(N2CCC(NC(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "816": {"pro_comp_id": 520, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_G1202R_Q9UM73_65_lig_smina_out.mol2", "protac_path": "520_protac.mol2", "smiles": "COC1=CC(N2CCC(NC(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "817": {"pro_comp_id": 521, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_G1202R_Q9UM73_65_lig_smina_out.mol2", "protac_path": "521_protac.mol2", "smiles": "COC1=CC(N2CCC(NC(=O)CCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "818": {"pro_comp_id": 522, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_G1202R_Q9UM73_65_lig_smina_out.mol2", "protac_path": "522_protac.mol2", "smiles": "COC1=CC(N2CCC(NC(=O)CCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "819": {"pro_comp_id": 523, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_G1202R_Q9UM73_65_lig_smina_out.mol2", "protac_path": "523_protac.mol2", "smiles": "COC1=CC(N2CCC(NC(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "820": {"pro_comp_id": 523, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_G1202R_Q9UM73_65_lig_smina_out.mol2", "protac_path": "523_protac.mol2", "smiles": "COC1=CC(N2CCC(NC(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 0}, "821": {"pro_comp_id": 524, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "524_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "822": {"pro_comp_id": 525, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "525_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "823": {"pro_comp_id": 526, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "526_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "824": {"pro_comp_id": 527, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "527_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "825": {"pro_comp_id": 528, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "528_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "826": {"pro_comp_id": 529, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "529_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "827": {"pro_comp_id": 530, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "530_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "828": {"pro_comp_id": 531, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_64_lig_smina_out.mol2", "protac_path": "531_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)CCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "829": {"pro_comp_id": 532, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_64_lig_smina_out.mol2", "protac_path": "532_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "830": {"pro_comp_id": 533, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_64_lig_smina_out.mol2", "protac_path": "533_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)CCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "831": {"pro_comp_id": 534, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_64_lig_smina_out.mol2", "protac_path": "534_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "832": {"pro_comp_id": 535, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_G1202R_Q9UM73_65_lig_smina_out.mol2", "protac_path": "535_protac.mol2", "smiles": "COC1=CC(N2CCC(NC(=O)CCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "833": {"pro_comp_id": 536, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_G1202R_Q9UM73_65_lig_smina_out.mol2", "protac_path": "536_protac.mol2", "smiles": "COC1=CC(N2CCC(NC(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "834": {"pro_comp_id": 537, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_G1202R_Q9UM73_65_lig_smina_out.mol2", "protac_path": "537_protac.mol2", "smiles": "COC1=CC(N2CCC(NC(=O)CCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "835": {"pro_comp_id": 538, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_G1202R_Q9UM73_65_lig_smina_out.mol2", "protac_path": "538_protac.mol2", "smiles": "COC1=CC(N2CCC(NC(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "836": {"pro_comp_id": 539, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "539_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "837": {"pro_comp_id": 540, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "540_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "838": {"pro_comp_id": 541, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "541_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "839": {"pro_comp_id": 542, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "542_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "840": {"pro_comp_id": 543, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_29_lig_smina_out.mol2", "protac_path": "543_protac.mol2", "smiles": "COC1=CC(N2CCN(CCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2S(=O)(=O)C(C)C)=N1", "label": -1}, "841": {"pro_comp_id": 543, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_29_lig_smina_out.mol2", "protac_path": "543_protac.mol2", "smiles": "COC1=CC(N2CCN(CCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2S(=O)(=O)C(C)C)=N1", "label": -1}, "842": {"pro_comp_id": 543, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FER_P16591_29_lig_smina_out.mol2", "protac_path": "543_protac.mol2", "smiles": "COC1=CC(N2CCN(CCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2S(=O)(=O)C(C)C)=N1", "label": -1}, "843": {"pro_comp_id": 543, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_29_lig_smina_out.mol2", "protac_path": "543_protac.mol2", "smiles": "COC1=CC(N2CCN(CCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2S(=O)(=O)C(C)C)=N1", "label": -1}, "844": {"pro_comp_id": 543, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "543_protac.mol2", "smiles": "COC1=CC(N2CCN(CCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2S(=O)(=O)C(C)C)=N1", "label": 1}, "845": {"pro_comp_id": 544, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_29_lig_smina_out.mol2", "protac_path": "544_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCOCCOCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "846": {"pro_comp_id": 544, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_29_lig_smina_out.mol2", "protac_path": "544_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCOCCOCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "847": {"pro_comp_id": 544, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FER_P16591_29_lig_smina_out.mol2", "protac_path": "544_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCOCCOCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "848": {"pro_comp_id": 544, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_29_lig_smina_out.mol2", "protac_path": "544_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCOCCOCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "849": {"pro_comp_id": 544, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "544_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCOCCOCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 1}, "852": {"pro_comp_id": 545, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "545_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "853": {"pro_comp_id": 546, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "546_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "854": {"pro_comp_id": 547, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "547_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "855": {"pro_comp_id": 548, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "548_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CNC(=O)CCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "856": {"pro_comp_id": 549, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "549_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CNC(=O)CCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "857": {"pro_comp_id": 550, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "550_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CNC(=O)CCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "858": {"pro_comp_id": 551, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "551_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "859": {"pro_comp_id": 552, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "552_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "860": {"pro_comp_id": 553, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "553_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "861": {"pro_comp_id": 554, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "554_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "862": {"pro_comp_id": 555, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "555_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CNC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "863": {"pro_comp_id": 556, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "556_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=N[C@@H](C2=CC=C(Cl)C=C2)[C@@H](C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": 1}, "864": {"pro_comp_id": 557, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "557_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=N[C@@H](C2=CC=C(Cl)C=C2)[C@@H](C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "865": {"pro_comp_id": 558, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "558_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=N[C@@H](C2=CC=C(Cl)C=C2)[C@@H](C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "866": {"pro_comp_id": 559, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_69_lig_smina_out.mol2", "protac_path": "559_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCCN4CCN(C5=CC=C(NC6=CC7=C(N8CCC(CO)CC8)N=C(NC8=CC=C(F)C=C8)N=C7C=N6)N=C5)CC4)C=CC=C3C2=O)C(=O)N1", "label": 1}, "867": {"pro_comp_id": 560, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_69_lig_smina_out.mol2", "protac_path": "560_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCN4CCN(C5=CC=C(NC6=CC7=C(N8CCC(CO)CC8)N=C(NC8=CC=C(F)C=C8)N=C7C=N6)N=C5)CC4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "868": {"pro_comp_id": 561, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_69_lig_smina_out.mol2", "protac_path": "561_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCN4CCN(C5=CC=C(NC6=CC7=C(N8CCC(CO)CC8)N=C(NC8=CC=C(F)C=C8)N=C7C=N6)N=C5)CC4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "869": {"pro_comp_id": 562, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_69_lig_smina_out.mol2", "protac_path": "562_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCN4CCN(C5=CC=C(NC6=CC7=C(N8CCC(CO)CC8)N=C(NC8=CC=C(F)C=C8)N=C7C=N6)N=C5)CC4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "870": {"pro_comp_id": 563, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_69_lig_smina_out.mol2", "protac_path": "563_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCCN4C=C(CN5CCN(C6=CC=C(NC7=CC8=C(N9CCC(CO)CC9)N=C(NC9=CC=C(F)C=C9)N=C8C=N7)N=C6)CC5)N=N4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "871": {"pro_comp_id": 564, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_69_lig_smina_out.mol2", "protac_path": "564_protac.mol2", "smiles": "O=C(CN1CCN(C2=CC=C(NC3=CC4=C(N5CCC(CO)CC5)N=C(NC5=CC=C(F)C=C5)N=C4C=N3)N=C2)CC1)NCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "872": {"pro_comp_id": 565, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_69_lig_smina_out.mol2", "protac_path": "565_protac.mol2", "smiles": "CN(C)C1CCN(C2=CC=C(NC3=CC4=C(N5CCN(CCCCCCCC(=O)NC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)CC5)N=C(NC5=CC=C(F)C=C5)N=C4C=N3)N=C2)CC1", "label": -1}, "873": {"pro_comp_id": 566, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_69_lig_smina_out.mol2", "protac_path": "566_protac.mol2", "smiles": "CN(C)C1CCN(C2=CC=C(NC3=CC4=C(N5CCN(CC(=O)NCCC(=O)NC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)CC5)N=C(NC5=CC=C(F)C=C5)N=C4C=N3)N=C2)CC1", "label": -1}, "874": {"pro_comp_id": 567, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_69_lig_smina_out.mol2", "protac_path": "567_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCN3CCN(C4=CC=C(NC5=CC6=C(N7CCC(CO)CC7)N=C(NC7=CC=C(F)C=C7)N=C6C=N5)N=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "875": {"pro_comp_id": 568, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_69_lig_smina_out.mol2", "protac_path": "568_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCN3CCN(C4=CC=C(NC5=CC6=C(N7CCC(CO)CC7)N=C(NC7=CC=C(F)C=C7)N=C6C=N5)N=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "876": {"pro_comp_id": 569, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_69_lig_smina_out.mol2", "protac_path": "569_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCN3CCN(C4=CC=C(NC5=CC6=C(N7CCC(CO)CC7)N=C(NC7=CC=C(F)C=C7)N=C6C=N5)N=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "877": {"pro_comp_id": 570, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_69_lig_smina_out.mol2", "protac_path": "570_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCN3CCN(C4=CC=C(NC5=CC6=C(N7CCC(CO)CC7)N=C(NC7=CC=C(F)C=C7)N=C6C=N5)N=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "878": {"pro_comp_id": 571, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_69_lig_smina_out.mol2", "protac_path": "571_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCN3C=C(CN4CCN(C5=CC=C(NC6=CC7=C(N8CCC(CO)CC8)N=C(NC8=CC=C(F)C=C8)N=C7C=N6)N=C5)CC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "879": {"pro_comp_id": 572, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "572_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4OC)N=C32)=C1", "label": 0}, "880": {"pro_comp_id": 572, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "572_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4OC)N=C32)=C1", "label": 0}, "881": {"pro_comp_id": 573, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "573_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC6=CC=CC=C6)CC5)C=C4OC)N=C32)=C1", "label": 0}, "882": {"pro_comp_id": 573, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "573_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC6=CC=CC=C6)CC5)C=C4OC)N=C32)=C1", "label": 0}, "883": {"pro_comp_id": 574, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "574_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCCCNC(=O)C6=CC=C(NC(=O)[C@@H]7N[C@@H](CC(C)(C)C)[C@](C#N)(C8=CC=C(Cl)C=C8F)[C@H]7C7=CC=CC(Cl)=C7F)C(OC)=C6)CC5)C=C4OC)N=C32)=C1", "label": 0}, "884": {"pro_comp_id": 574, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "574_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCCCNC(=O)C6=CC=C(NC(=O)[C@@H]7N[C@@H](CC(C)(C)C)[C@](C#N)(C8=CC=C(Cl)C=C8F)[C@H]7C7=CC=CC(Cl)=C7F)C(OC)=C6)CC5)C=C4OC)N=C32)=C1", "label": 0}, "885": {"pro_comp_id": 575, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "575_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCCCCCCCCCCNC(=O)C6=CC=C(NC(=O)[C@@H]7N[C@@H](CC(C)(C)C)[C@](C#N)(C8=CC=C(Cl)C=C8F)[C@H]7C7=CC=CC(Cl)=C7F)C(OC)=C6)CC5)C=C4OC)N=C32)=C1", "label": 0}, "886": {"pro_comp_id": 575, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "575_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCCCCCCCCCCNC(=O)C6=CC=C(NC(=O)[C@@H]7N[C@@H](CC(C)(C)C)[C@](C#N)(C8=CC=C(Cl)C=C8F)[C@H]7C7=CC=CC(Cl)=C7F)C(OC)=C6)CC5)C=C4OC)N=C32)=C1", "label": 0}, "887": {"pro_comp_id": 576, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "576_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "888": {"pro_comp_id": 576, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "576_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "889": {"pro_comp_id": 577, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "577_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 1}, "890": {"pro_comp_id": 577, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "577_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 1}, "891": {"pro_comp_id": 578, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "578_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCNC(=O)C6=CC=C(NC(=O)[C@@H]7N[C@@H](CC(C)(C)C)[C@](C#N)(C8=CC=C(Cl)C=C8F)[C@H]7C7=CC=CC(Cl)=C7F)C(OC)=C6)CC5)C=C4OC)N=C32)=C1", "label": 1}, "892": {"pro_comp_id": 578, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "578_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCNC(=O)C6=CC=C(NC(=O)[C@@H]7N[C@@H](CC(C)(C)C)[C@](C#N)(C8=CC=C(Cl)C=C8F)[C@H]7C7=CC=CC(Cl)=C7F)C(OC)=C6)CC5)C=C4OC)N=C32)=C1", "label": 0}, "893": {"pro_comp_id": 579, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "579_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCNC(=O)C6=CC=C(NC(=O)[C@@H]7N[C@@H](CC(C)(C)C)[C@](C#N)(C8=CC=C(Cl)C=C8F)[C@H]7C7=CC=CC(Cl)=C7F)C(OC)=C6)CC5)C=C4OC)N=C32)=C1", "label": 0}, "894": {"pro_comp_id": 579, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "579_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCNC(=O)C6=CC=C(NC(=O)[C@@H]7N[C@@H](CC(C)(C)C)[C@](C#N)(C8=CC=C(Cl)C=C8F)[C@H]7C7=CC=CC(Cl)=C7F)C(OC)=C6)CC5)C=C4OC)N=C32)=C1", "label": 0}, "895": {"pro_comp_id": 580, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "580_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCNC(=O)C6=CC=C(NC(=O)[C@@H]7N[C@@H](CC(C)(C)C)[C@](C#N)(C8=CC=C(Cl)C=C8F)[C@H]7C7=CC=CC(Cl)=C7F)C(OC)=C6)CC5)C=C4OC)N=C32)=C1", "label": 0}, "896": {"pro_comp_id": 580, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "580_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCNC(=O)C6=CC=C(NC(=O)[C@@H]7N[C@@H](CC(C)(C)C)[C@](C#N)(C8=CC=C(Cl)C=C8F)[C@H]7C7=CC=CC(Cl)=C7F)C(OC)=C6)CC5)C=C4OC)N=C32)=C1", "label": 0}, "897": {"pro_comp_id": 581, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "581_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 1}, "898": {"pro_comp_id": 581, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "581_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "899": {"pro_comp_id": 582, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "582_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "900": {"pro_comp_id": 582, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "582_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "901": {"pro_comp_id": 583, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "583_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "902": {"pro_comp_id": 583, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "583_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "903": {"pro_comp_id": 584, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "584_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "904": {"pro_comp_id": 584, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "584_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "905": {"pro_comp_id": 585, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "585_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "906": {"pro_comp_id": 585, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "585_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "907": {"pro_comp_id": 586, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "586_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 1}, "908": {"pro_comp_id": 586, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "586_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "909": {"pro_comp_id": 587, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "587_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "910": {"pro_comp_id": 587, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_70_lig_smina_out.mol2", "protac_path": "587_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)=C1", "label": 0}, "911": {"pro_comp_id": 588, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "588_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "912": {"pro_comp_id": 588, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "588_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "913": {"pro_comp_id": 589, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "589_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "914": {"pro_comp_id": 589, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "589_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "915": {"pro_comp_id": 590, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "590_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "916": {"pro_comp_id": 590, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "590_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "917": {"pro_comp_id": 591, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "591_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "918": {"pro_comp_id": 591, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "591_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "919": {"pro_comp_id": 592, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "592_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "920": {"pro_comp_id": 592, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "592_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "921": {"pro_comp_id": 593, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "593_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": 1}, "922": {"pro_comp_id": 593, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "593_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": 1}, "923": {"pro_comp_id": 594, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "594_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "924": {"pro_comp_id": 594, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "594_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "925": {"pro_comp_id": 595, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "595_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCOCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "926": {"pro_comp_id": 595, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "595_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCOCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "927": {"pro_comp_id": 596, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "596_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "928": {"pro_comp_id": 596, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "596_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "929": {"pro_comp_id": 597, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "597_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCCCCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 1}, "930": {"pro_comp_id": 597, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "597_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCCCCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 1}, "931": {"pro_comp_id": 598, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_71_lig_smina_out.mol2", "protac_path": "598_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1", "label": 0}, "932": {"pro_comp_id": 598, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "598_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1", "label": 0}, "933": {"pro_comp_id": 599, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_71_lig_smina_out.mol2", "protac_path": "599_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1", "label": -1}, "934": {"pro_comp_id": 599, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "599_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1", "label": -1}, "935": {"pro_comp_id": 600, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_71_lig_smina_out.mol2", "protac_path": "600_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "936": {"pro_comp_id": 600, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "600_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "937": {"pro_comp_id": 601, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_71_lig_smina_out.mol2", "protac_path": "601_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "938": {"pro_comp_id": 601, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "601_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "939": {"pro_comp_id": 602, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_71_lig_smina_out.mol2", "protac_path": "602_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "940": {"pro_comp_id": 602, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "602_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "941": {"pro_comp_id": 603, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_71_lig_smina_out.mol2", "protac_path": "603_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "942": {"pro_comp_id": 603, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "603_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "943": {"pro_comp_id": 604, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_71_lig_smina_out.mol2", "protac_path": "604_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "944": {"pro_comp_id": 604, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "604_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "945": {"pro_comp_id": 605, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_71_lig_smina_out.mol2", "protac_path": "605_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "946": {"pro_comp_id": 605, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "605_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "947": {"pro_comp_id": 606, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_71_lig_smina_out.mol2", "protac_path": "606_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1", "label": -1}, "948": {"pro_comp_id": 606, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "606_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1", "label": 0}, "949": {"pro_comp_id": 607, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_71_lig_smina_out.mol2", "protac_path": "607_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCCOCCOCCOCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "950": {"pro_comp_id": 607, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "607_protac.mol2", "smiles": "O=C(CCC(=O)N1CCC(NC(=O)C2=C(NC(=O)C3=C(Cl)C=CC=C3Cl)C=N[NH]2)CC1)NCCCOCCOCCOCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "951": {"pro_comp_id": 608, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_72_lig_smina_out.mol2", "protac_path": "608_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1", "label": -1}, "952": {"pro_comp_id": 608, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_72_lig_smina_out.mol2", "protac_path": "608_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1", "label": -1}, "953": {"pro_comp_id": 609, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_72_lig_smina_out.mol2", "protac_path": "609_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1", "label": -1}, "954": {"pro_comp_id": 609, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_72_lig_smina_out.mol2", "protac_path": "609_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1", "label": -1}, "955": {"pro_comp_id": 610, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_72_lig_smina_out.mol2", "protac_path": "610_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "956": {"pro_comp_id": 610, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_72_lig_smina_out.mol2", "protac_path": "610_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "957": {"pro_comp_id": 611, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_72_lig_smina_out.mol2", "protac_path": "611_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "958": {"pro_comp_id": 611, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_72_lig_smina_out.mol2", "protac_path": "611_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "959": {"pro_comp_id": 612, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_72_lig_smina_out.mol2", "protac_path": "612_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "960": {"pro_comp_id": 612, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_72_lig_smina_out.mol2", "protac_path": "612_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "961": {"pro_comp_id": 613, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_72_lig_smina_out.mol2", "protac_path": "613_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "962": {"pro_comp_id": 613, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_72_lig_smina_out.mol2", "protac_path": "613_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "963": {"pro_comp_id": 614, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_72_lig_smina_out.mol2", "protac_path": "614_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "964": {"pro_comp_id": 614, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_72_lig_smina_out.mol2", "protac_path": "614_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "965": {"pro_comp_id": 615, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_72_lig_smina_out.mol2", "protac_path": "615_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "966": {"pro_comp_id": 615, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_72_lig_smina_out.mol2", "protac_path": "615_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "967": {"pro_comp_id": 616, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_72_lig_smina_out.mol2", "protac_path": "616_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1", "label": 0}, "968": {"pro_comp_id": 616, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_72_lig_smina_out.mol2", "protac_path": "616_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1", "label": -1}, "969": {"pro_comp_id": 617, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_72_lig_smina_out.mol2", "protac_path": "617_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCCOCCOCCOCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "970": {"pro_comp_id": 617, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_72_lig_smina_out.mol2", "protac_path": "617_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(CC2=CC=C(NC(=O)C3=C(NC4=NC=NC5=C4C=C[NH]5)C=N[NH]3)C=C2)CC1)NCCCOCCOCCOCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "971": {"pro_comp_id": 618, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "618_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "972": {"pro_comp_id": 619, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "619_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "973": {"pro_comp_id": 620, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "620_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "974": {"pro_comp_id": 621, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "621_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "975": {"pro_comp_id": 622, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "622_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "976": {"pro_comp_id": 623, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "623_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCN3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "977": {"pro_comp_id": 624, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "624_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "978": {"pro_comp_id": 625, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "625_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCN3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "979": {"pro_comp_id": 626, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "626_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "980": {"pro_comp_id": 627, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "627_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "981": {"pro_comp_id": 628, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "628_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "982": {"pro_comp_id": 629, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "629_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "983": {"pro_comp_id": 630, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "630_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCN3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "984": {"pro_comp_id": 631, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "631_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "985": {"pro_comp_id": 632, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "632_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)N(C)CC[C@H](CSC3=CC=CC=C3)NC3=CC=C(S(=O)(=O)NC(=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4)C=C3S(=O)(=O)C(F)(F)F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "986": {"pro_comp_id": 633, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "633_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCN(C)CC[C@H](CSC3=CC=CC=C3)NC3=CC=C(S(=O)(=O)NC(=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4)C=C3S(=O)(=O)C(F)(F)F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "987": {"pro_comp_id": 634, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "634_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN(C)CC[C@H](CSC3=CC=CC=C3)NC3=CC=C(S(=O)(=O)NC(=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4)C=C3S(=O)(=O)C(F)(F)F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "988": {"pro_comp_id": 635, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "635_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCN(C)CC[C@H](CSC3=CC=CC=C3)NC3=CC=C(S(=O)(=O)NC(=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4)C=C3S(=O)(=O)C(F)(F)F)C(C)(C)C)C=C2)SC=N1", "label": 1}, "989": {"pro_comp_id": 636, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "636_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN(C)CC[C@H](CSC3=CC=CC=C3)NC3=CC=C(S(=O)(=O)NC(=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4)C=C3S(=O)(=O)C(F)(F)F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "990": {"pro_comp_id": 637, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "637_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCN(C)CC[C@H](CSC3=CC=CC=C3)NC3=CC=C(S(=O)(=O)NC(=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4)C=C3S(=O)(=O)C(F)(F)F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "991": {"pro_comp_id": 638, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "638_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN(C)CC[C@H](CSC3=CC=CC=C3)NC3=CC=C(S(=O)(=O)NC(=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4)C=C3S(=O)(=O)C(F)(F)F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "992": {"pro_comp_id": 639, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "639_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCN(C)CC[C@H](CSC3=CC=CC=C3)NC3=CC=C(S(=O)(=O)NC(=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4)C=C3S(=O)(=O)C(F)(F)F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "993": {"pro_comp_id": 640, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "640_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCN(C)CC[C@H](CSC3=CC=CC=C3)NC3=CC=C(S(=O)(=O)NC(=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4)C=C3S(=O)(=O)C(F)(F)F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "994": {"pro_comp_id": 641, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "641_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCN(C)CC[C@H](CSC3=CC=CC=C3)NC3=CC=C(S(=O)(=O)NC(=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4)C=C3S(=O)(=O)C(F)(F)F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "995": {"pro_comp_id": 642, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "642_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(C(=O)CCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "996": {"pro_comp_id": 643, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "643_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(C(=O)CCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "997": {"pro_comp_id": 644, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "644_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(C(=O)CCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "998": {"pro_comp_id": 645, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "645_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(C(=O)CCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "999": {"pro_comp_id": 646, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "646_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(C(=O)CCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "1000": {"pro_comp_id": 647, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "647_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(CCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "1001": {"pro_comp_id": 648, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "648_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(CCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "1002": {"pro_comp_id": 649, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "649_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(CCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "1003": {"pro_comp_id": 650, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "650_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(C(=O)COCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "1004": {"pro_comp_id": 651, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "651_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(C(=O)COCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "1005": {"pro_comp_id": 652, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "652_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(C(=O)COCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "1006": {"pro_comp_id": 653, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "653_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(C(=O)NCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "1007": {"pro_comp_id": 654, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "654_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(C(=S)NCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "1008": {"pro_comp_id": 655, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "655_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(CCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "1009": {"pro_comp_id": 656, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "656_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(CCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": -1}, "1010": {"pro_comp_id": 657, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "657_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(CCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": 1}, "1011": {"pro_comp_id": 658, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "658_protac.mol2", "smiles": "CN(CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F)C(=O)CCCN1C=C(COCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "1012": {"pro_comp_id": 659, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "659_protac.mol2", "smiles": "CN(CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F)C(=O)CCCN1C=C(COCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "1013": {"pro_comp_id": 660, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "660_protac.mol2", "smiles": "CN(CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F)C(=O)CCCCCCN1C=C(COCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "1014": {"pro_comp_id": 661, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "661_protac.mol2", "smiles": "CN(CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F)C(=O)CCCCCCN1C=C(COCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "1015": {"pro_comp_id": 662, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "662_protac.mol2", "smiles": "CN(CCCCCCCN1C=C(COCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1)CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F", "label": 1}, "1016": {"pro_comp_id": 663, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "663_protac.mol2", "smiles": "CN(CCCCCCCN1C=C(COCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1)CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F", "label": -1}, "1017": {"pro_comp_id": 664, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "664_protac.mol2", "smiles": "CN(CCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F", "label": 1}, "1018": {"pro_comp_id": 665, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "665_protac.mol2", "smiles": "CN(CCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F", "label": -1}, "1019": {"pro_comp_id": 666, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "666_protac.mol2", "smiles": "CN(CCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F", "label": -1}, "1020": {"pro_comp_id": 667, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "667_protac.mol2", "smiles": "CN(CCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F", "label": -1}, "1021": {"pro_comp_id": 668, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "668_protac.mol2", "smiles": "CN(CCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F", "label": -1}, "1022": {"pro_comp_id": 669, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "669_protac.mol2", "smiles": "CN(CCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F", "label": -1}, "1023": {"pro_comp_id": 670, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "670_protac.mol2", "smiles": "CN(CCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F", "label": 1}, "1024": {"pro_comp_id": 671, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "671_protac.mol2", "smiles": "CN(CCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@H](CSC1=CC=CC=C1)NC1=CC=C(S(=O)(=O)NC(=O)C2=CC=C(N3CCN(CC4=C(C5=CC=C(Cl)C=C5)CCC(C)(C)C4)CC3)C=C2)C=C1S(=O)(=O)C(F)(F)F", "label": -1}, "1025": {"pro_comp_id": 672, "tar_path": "CYP1B1_Q16678.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CYP1B1_Q16678_75_lig_smina_out.mol2", "protac_path": "672_protac.mol2", "smiles": "COC1=CC=C(OC)C2=C1C(OC)=CC1=C2OC(C2=CC=C(C3=CN(CCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=CC1=O", "label": -1}, "1026": {"pro_comp_id": 673, "tar_path": "CYP1B1_Q16678.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CYP1B1_Q16678_75_lig_smina_out.mol2", "protac_path": "673_protac.mol2", "smiles": "COC1=CC=C(OC)C2=C1C(OC)=CC1=C2OC(C2=CC=C(C3=CN(CCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=CC1=O", "label": -1}, "1027": {"pro_comp_id": 674, "tar_path": "CYP1B1_Q16678.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CYP1B1_Q16678_75_lig_smina_out.mol2", "protac_path": "674_protac.mol2", "smiles": "COC1=CC=C(OC)C2=C1C(OC)=CC1=C2OC(C2=CC=C(C3=CN(CCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=CC1=O", "label": -1}, "1028": {"pro_comp_id": 675, "tar_path": "CYP1B1_Q16678.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CYP1B1_Q16678_75_lig_smina_out.mol2", "protac_path": "675_protac.mol2", "smiles": "COC1=CC=C(OC)C2=C1C(OC)=CC1=C2OC(C2=CC=C(C3=CN(CCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=CC1=O", "label": -1}, "1029": {"pro_comp_id": 676, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_80_lig_smina_out.mol2", "protac_path": "676_protac.mol2", "smiles": "NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)(O)NCCCCCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)[C@@H](O)[C@H]2O)C(=O)[NH]1", "label": -1}, "1030": {"pro_comp_id": 677, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_76_lig_smina_out.mol2", "protac_path": "677_protac.mol2", "smiles": "NC1=NC2=C(C(=O)[NH]1)[N+](CC1=CC=CC=C1)=CN2[C@@H]1O[C@H](COP(=O)(O)NCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[C@@H](O)[C@H]1O", "label": -1}, "1031": {"pro_comp_id": 678, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_77_lig_smina_out.mol2", "protac_path": "678_protac.mol2", "smiles": "NC1=NC2=C(C(=O)[NH]1)[N+](CC1=CC=C(F)C=C1)=CN2[C@@H]1O[C@H](COP(=O)(O)NCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[C@@H](O)[C@H]1O", "label": -1}, "1032": {"pro_comp_id": 679, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_80_lig_smina_out.mol2", "protac_path": "679_protac.mol2", "smiles": "NC1=NC2=C(N=CN2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)CCC(=O)NCCCCCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)[C@@H](O)[C@H]2O)C(=O)[NH]1", "label": -1}, "1033": {"pro_comp_id": 680, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_76_lig_smina_out.mol2", "protac_path": "680_protac.mol2", "smiles": "NC1=NC2=C(C(=O)[NH]1)[N+](CC1=CC=CC=C1)=CN2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)NCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[C@@H](O)[C@H]1O", "label": -1}, "1034": {"pro_comp_id": 681, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_77_lig_smina_out.mol2", "protac_path": "681_protac.mol2", "smiles": "NC1=NC2=C(C(=O)[NH]1)[N+](CC1=CC=C(F)C=C1)=CN2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)NCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[C@@H](O)[C@H]1O", "label": -1}, "1035": {"pro_comp_id": 682, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_81_lig_smina_out.mol2", "protac_path": "682_protac.mol2", "smiles": "NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)NCCCCCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)[C@@H](O)[C@H]2O)C(=O)[NH]1", "label": -1}, "1036": {"pro_comp_id": 683, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_81_lig_smina_out.mol2", "protac_path": "683_protac.mol2", "smiles": "NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)NCCOCCOCCOCCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)[C@@H](O)[C@H]2O)C(=O)[NH]1", "label": -1}, "1037": {"pro_comp_id": 684, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_81_lig_smina_out.mol2", "protac_path": "684_protac.mol2", "smiles": "NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)NCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)[C@@H](O)[C@H]2O)C(=O)[NH]1", "label": -1}, "1038": {"pro_comp_id": 685, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_78_lig_smina_out.mol2", "protac_path": "685_protac.mol2", "smiles": "NC1=NC2=C(C(=O)[NH]1)[N+](CC1=CC=CC=C1)=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[C@@H](O)[C@H]1O", "label": -1}, "1039": {"pro_comp_id": 686, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_79_lig_smina_out.mol2", "protac_path": "686_protac.mol2", "smiles": "NC1=NC2=C(C(=O)[NH]1)[N+](CC1=CC=C(F)C=C1)=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[C@@H](O)[C@H]1O", "label": -1}, "1040": {"pro_comp_id": 687, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_78_lig_smina_out.mol2", "protac_path": "687_protac.mol2", "smiles": "NC1=NC2=C(C(=O)[NH]1)[N+](CC1=CC=CC=C1)=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NCCOCCOCCOCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[C@@H](O)[C@H]1O", "label": -1}, "1041": {"pro_comp_id": 688, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_79_lig_smina_out.mol2", "protac_path": "688_protac.mol2", "smiles": "NC1=NC2=C(C(=O)[NH]1)[N+](CC1=CC=C(F)C=C1)=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NCCOCCOCCOCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[C@@H](O)[C@H]1O", "label": -1}, "1042": {"pro_comp_id": 689, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_78_lig_smina_out.mol2", "protac_path": "689_protac.mol2", "smiles": "NC1=NC2=C(C(=O)[NH]1)[N+](CC1=CC=CC=C1)=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[C@@H](O)[C@H]1O", "label": -1}, "1043": {"pro_comp_id": 690, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "eIF4E_P06730_79_lig_smina_out.mol2", "protac_path": "690_protac.mol2", "smiles": "NC1=NC2=C(C(=O)[NH]1)[N+](CC1=CC=C(F)C=C1)=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[C@@H](O)[C@H]1O", "label": -1}, "1044": {"pro_comp_id": 691, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "eIF4E_P06730_81_lig_smina_out.mol2", "protac_path": "691_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C4N=C(N)[NH]C5=O)[C@H](O)[C@@H]3O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1045": {"pro_comp_id": 692, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "eIF4E_P06730_78_lig_smina_out.mol2", "protac_path": "692_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=[N+](CC5=CC=CC=C5)C5=C4N=C(N)[NH]C5=O)[C@H](O)[C@@H]3O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1046": {"pro_comp_id": 693, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "eIF4E_P06730_79_lig_smina_out.mol2", "protac_path": "693_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=[N+](CC5=CC=C(F)C=C5)C5=C4N=C(N)[NH]C5=O)[C@H](O)[C@@H]3O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1047": {"pro_comp_id": 694, "tar_path": "CRABP-I_P29762.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CRABP-I_P29762_82_lig_smina_out.mol2", "protac_path": "694_protac.mol2", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\\OCC(=O)NCCOCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1", "label": -1}, "1048": {"pro_comp_id": 694, "tar_path": "CRABP-II_P29373.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CRABP-II_P29373_82_lig_smina_out.mol2", "protac_path": "694_protac.mol2", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\\OCC(=O)NCCOCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1", "label": -1}, "1049": {"pro_comp_id": 695, "tar_path": "CRABP-I_P29762.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CRABP-I_P29762_82_lig_smina_out.mol2", "protac_path": "695_protac.mol2", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\\OCC(=O)NCCOCCOCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1", "label": -1}, "1050": {"pro_comp_id": 695, "tar_path": "CRABP-II_P29373.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CRABP-II_P29373_82_lig_smina_out.mol2", "protac_path": "695_protac.mol2", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\\OCC(=O)NCCOCCOCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1", "label": -1}, "1051": {"pro_comp_id": 696, "tar_path": "CRABP-I_P29762.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CRABP-I_P29762_82_lig_smina_out.mol2", "protac_path": "696_protac.mol2", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\\OCC(=O)NCCOCCOCCOCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1", "label": -1}, "1052": {"pro_comp_id": 696, "tar_path": "CRABP-II_P29373.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CRABP-II_P29373_82_lig_smina_out.mol2", "protac_path": "696_protac.mol2", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\\OCC(=O)NCCOCCOCCOCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1", "label": -1}, "1053": {"pro_comp_id": 697, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "697_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "1054": {"pro_comp_id": 697, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "697_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "1055": {"pro_comp_id": 698, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "698_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1056": {"pro_comp_id": 698, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "698_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1057": {"pro_comp_id": 699, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "699_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1058": {"pro_comp_id": 699, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "699_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1059": {"pro_comp_id": 700, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "700_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1060": {"pro_comp_id": 700, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "700_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1061": {"pro_comp_id": 701, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "701_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "1062": {"pro_comp_id": 701, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "701_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1063": {"pro_comp_id": 701, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "701_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1064": {"pro_comp_id": 701, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_32_lig_smina_out.mol2", "protac_path": "701_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1065": {"pro_comp_id": 701, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "701_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "1066": {"pro_comp_id": 702, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "702_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1067": {"pro_comp_id": 702, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "702_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1068": {"pro_comp_id": 702, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Wee1_P30291_32_lig_smina_out.mol2", "protac_path": "702_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1069": {"pro_comp_id": 702, "tar_path": "PDK1_Q15118.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK1_Q15118_32_lig_smina_out.mol2", "protac_path": "702_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1070": {"pro_comp_id": 703, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "703_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1071": {"pro_comp_id": 703, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "703_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1072": {"pro_comp_id": 704, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "704_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1073": {"pro_comp_id": 704, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "704_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1074": {"pro_comp_id": 704, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "704_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1075": {"pro_comp_id": 704, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "704_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1076": {"pro_comp_id": 705, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "705_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1077": {"pro_comp_id": 705, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "705_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1078": {"pro_comp_id": 706, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_55_lig_smina_out.mol2", "protac_path": "706_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1079": {"pro_comp_id": 706, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_55_lig_smina_out.mol2", "protac_path": "706_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1080": {"pro_comp_id": 707, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_55_lig_smina_out.mol2", "protac_path": "707_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1081": {"pro_comp_id": 707, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_55_lig_smina_out.mol2", "protac_path": "707_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1082": {"pro_comp_id": 708, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_55_lig_smina_out.mol2", "protac_path": "708_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1083": {"pro_comp_id": 708, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_55_lig_smina_out.mol2", "protac_path": "708_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1084": {"pro_comp_id": 709, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_55_lig_smina_out.mol2", "protac_path": "709_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1085": {"pro_comp_id": 709, "tar_path": "BCKDK_O14874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BCKDK_O14874_55_lig_smina_out.mol2", "protac_path": "709_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1086": {"pro_comp_id": 709, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_55_lig_smina_out.mol2", "protac_path": "709_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1087": {"pro_comp_id": 709, "tar_path": "PDK1_Q15118.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK1_Q15118_55_lig_smina_out.mol2", "protac_path": "709_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1088": {"pro_comp_id": 709, "tar_path": "PDK2_Q15119.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK2_Q15119_55_lig_smina_out.mol2", "protac_path": "709_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1089": {"pro_comp_id": 709, "tar_path": "PDK3_Q15120.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK3_Q15120_55_lig_smina_out.mol2", "protac_path": "709_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1090": {"pro_comp_id": 709, "tar_path": "COQ8A_Q8NI60.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "COQ8A_Q8NI60_55_lig_smina_out.mol2", "protac_path": "709_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1091": {"pro_comp_id": 710, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_54_lig_smina_out.mol2", "protac_path": "710_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": -1}, "1092": {"pro_comp_id": 710, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_54_lig_smina_out.mol2", "protac_path": "710_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": -1}, "1093": {"pro_comp_id": 711, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_54_lig_smina_out.mol2", "protac_path": "711_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CCCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": -1}, "1094": {"pro_comp_id": 711, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_54_lig_smina_out.mol2", "protac_path": "711_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CCCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": -1}, "1096": {"pro_comp_id": 712, "tar_path": "PDEdelta_O43924.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDEdelta_O43924_83_lig_smina_out.mol2", "protac_path": "712_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCNC(=O)C4=CC=C(CN(CC5CCNCC5)S(=O)(=O)C5=CC=C(S(=O)(=O)N(CC6=CC=C(Cl)C=C6)C6CCCC6)C=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "1097": {"pro_comp_id": 713, "tar_path": "PDEdelta_O43924.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDEdelta_O43924_83_lig_smina_out.mol2", "protac_path": "713_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCNC(=O)C4=CC=C(CN(CC5CCNCC5)S(=O)(=O)C5=CC=C(S(=O)(=O)N(CC6=CC=C(Cl)C=C6)C6CCCC6)C=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "1098": {"pro_comp_id": 714, "tar_path": "PDEdelta_O43924.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDEdelta_O43924_83_lig_smina_out.mol2", "protac_path": "714_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCNC(=O)C4=CC=C(CN(CC5CCNCC5)S(=O)(=O)C5=CC=C(S(=O)(=O)N(CC6=CC=C(Cl)C=C6)C6CCCC6)C=C5)C=C4)=C3C2=O)C(=O)N1", "label": 1}, "1099": {"pro_comp_id": 715, "tar_path": "PDEdelta_O43924.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PDEdelta_O43924_83_lig_smina_out.mol2", "protac_path": "715_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)C3=CC=C(CN(CC4CCNCC4)S(=O)(=O)C4=CC=C(S(=O)(=O)N(CC5=CC=C(Cl)C=C5)C5CCCC5)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1100": {"pro_comp_id": 716, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_84_lig_smina_out.mol2", "protac_path": "716_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCC4=CN(CCCC(=O)N5CCN(CC#CC6=CC=C(OCCCC7=C(C(=O)O)N=C(N8CCC9=CC=CC(C(=O)NC%10=NC%11=CC=CC=C%11S%10)=C9C8)S7)C(F)=C6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "1101": {"pro_comp_id": 717, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_84_lig_smina_out.mol2", "protac_path": "717_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCC4=CN(CCCC(=O)N5CCN(CC#CC6=CC=C(OCCCC7=C(C(=O)O)N=C(N8CCC9=CC=CC(C(=O)NC%10=NC%11=CC=CC=C%11S%10)=C9C8)S7)C(F)=C6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": 1}, "1102": {"pro_comp_id": 718, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_84_lig_smina_out.mol2", "protac_path": "718_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)COCCOCCOCC4=CN(CCCC(=O)N5CCN(CC#CC6=CC=C(OCCCC7=C(C(=O)O)N=C(N8CCC9=CC=CC(C(=O)NC%10=NC%11=CC=CC=C%11S%10)=C9C8)S7)C(F)=C6)CC5)N=N4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "1103": {"pro_comp_id": 719, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "719_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "1104": {"pro_comp_id": 719, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "719_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "1105": {"pro_comp_id": 720, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "720_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1106": {"pro_comp_id": 720, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "720_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "1107": {"pro_comp_id": 721, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_55_lig_smina_out.mol2", "protac_path": "721_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N1C1CCCC1", "label": 1}, "1108": {"pro_comp_id": 721, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_55_lig_smina_out.mol2", "protac_path": "721_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N1C1CCCC1", "label": 0}, "1109": {"pro_comp_id": 722, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_55_lig_smina_out.mol2", "protac_path": "722_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1110": {"pro_comp_id": 722, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_55_lig_smina_out.mol2", "protac_path": "722_protac.mol2", "smiles": "CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)C=N3)N=C2N1C1CCCC1", "label": -1}, "1111": {"pro_comp_id": 723, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "723_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(NC(=O)CCCC2=CN(CCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": 1}, "1112": {"pro_comp_id": 724, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "724_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(NC(=O)CCCC2=CN(CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": -1}, "1113": {"pro_comp_id": 725, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "725_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(NC(=O)CCCC2=CN(CCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": -1}, "1114": {"pro_comp_id": 726, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "726_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(NC(=O)CCCC2=CN(CCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": -1}, "1115": {"pro_comp_id": 727, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "727_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)CCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "1116": {"pro_comp_id": 727, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "727_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)CCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "1117": {"pro_comp_id": 727, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "727_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)CCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "1118": {"pro_comp_id": 728, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "728_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)CCCCCCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "1119": {"pro_comp_id": 728, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "728_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)CCCCCCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "1120": {"pro_comp_id": 728, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "728_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)CCCCCCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "1121": {"pro_comp_id": 729, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "729_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1122": {"pro_comp_id": 729, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "729_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1123": {"pro_comp_id": 729, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "729_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1124": {"pro_comp_id": 730, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "730_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1125": {"pro_comp_id": 730, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "730_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1126": {"pro_comp_id": 730, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "730_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1127": {"pro_comp_id": 730, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "730_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1128": {"pro_comp_id": 730, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "730_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1129": {"pro_comp_id": 730, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "730_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1131": {"pro_comp_id": 732, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "ER_P03372_88_lig_smina_out.mol2", "protac_path": "732_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCOCCOCCNC(=O)CO/N=C1\\CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]12C", "label": -1}, "1132": {"pro_comp_id": 733, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "AR_P10275_89_lig_smina_out.mol2", "protac_path": "733_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCOCCOCCOCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", "label": -1}, "1133": {"pro_comp_id": 734, "tar_path": "CRABP-II_P29373.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "CRABP-II_P29373_82_lig_smina_out.mol2", "protac_path": "734_protac.mol2", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\\OCC(=O)NCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1", "label": -1}, "1134": {"pro_comp_id": 735, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_90_lig_smina_out.mol2", "protac_path": "735_protac.mol2", "smiles": "COC1=CC=CC=C1S(=O)(=O)NC1=CC=C2C3=C(C=C(CCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C13)C(=O)N2C", "label": -1}, "1135": {"pro_comp_id": 736, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_90_lig_smina_out.mol2", "protac_path": "736_protac.mol2", "smiles": "COC1=CC=CC=C1S(=O)(=O)NC1=CC=C2C3=C(C=C(CCC(=O)NCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C13)C(=O)N2C", "label": -1}, "1138": {"pro_comp_id": 737, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_90_lig_smina_out.mol2", "protac_path": "737_protac.mol2", "smiles": "COC1=CC=CC=C1S(=O)(=O)NC1=CC=C2C3=C(C=C(CCC(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C13)C(=O)N2C", "label": -1}, "1139": {"pro_comp_id": 738, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_90_lig_smina_out.mol2", "protac_path": "738_protac.mol2", "smiles": "COC1=CC=CC=C1S(=O)(=O)NC1=CC=C2C3=C(C=C(CCC(=O)NCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C13)C(=O)N2C", "label": -1}, "1140": {"pro_comp_id": 739, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_90_lig_smina_out.mol2", "protac_path": "739_protac.mol2", "smiles": "COC1=CC=CC=C1S(=O)(=O)NC1=CC=C2C3=C(C=C(CCC(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C13)C(=O)N2C", "label": -1}, "1141": {"pro_comp_id": 740, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "740_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "1142": {"pro_comp_id": 740, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "740_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "1143": {"pro_comp_id": 741, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "741_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "1144": {"pro_comp_id": 741, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "741_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "1145": {"pro_comp_id": 741, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "741_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "1146": {"pro_comp_id": 741, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "741_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "1147": {"pro_comp_id": 742, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "742_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "1148": {"pro_comp_id": 742, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "742_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 0}, "1149": {"pro_comp_id": 743, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_39_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "743_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCN2CCN(C3=CC=C(NC4=NC=C5C(C)=C(C(C)=O)C(=O)N(C6CCCC6)C5=N4)N=C3)CC2)C[C@H]1C(=O)NC1=C(F)C=CC=C1F)C(C)(C)C", "label": 1}, "1150": {"pro_comp_id": 743, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_39_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "743_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCN2CCN(C3=CC=C(NC4=NC=C5C(C)=C(C(C)=O)C(=O)N(C6CCCC6)C5=N4)N=C3)CC2)C[C@H]1C(=O)NC1=C(F)C=CC=C1F)C(C)(C)C", "label": 1}, "1151": {"pro_comp_id": 744, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_39_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "744_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCN2CCN(C3=CC=C(NC4=NC=C5C(C)=C(C(C)=O)C(=O)N(C6CCCC6)C5=N4)N=C3)CC2)C[C@H]1C(=O)NC1=C(F)C=CC=C1F)C(C)(C)C", "label": 1}, "1152": {"pro_comp_id": 744, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_39_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "744_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCN2CCN(C3=CC=C(NC4=NC=C5C(C)=C(C(C)=O)C(=O)N(C6CCCC6)C5=N4)N=C3)CC2)C[C@H]1C(=O)NC1=C(F)C=CC=C1F)C(C)(C)C", "label": 1}, "1153": {"pro_comp_id": 745, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_39_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "745_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCCNC(=O)CN2CCN(C3=CC=C(NC4=NC=C5C(C)=C(C(C)=O)C(=O)N(C6CCCC6)C5=N4)N=C3)CC2)C[C@H]1C(=O)NC1=C(F)C=CC=C1F)C(C)(C)C", "label": 0}, "1154": {"pro_comp_id": 745, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_39_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "745_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCCNC(=O)CN2CCN(C3=CC=C(NC4=NC=C5C(C)=C(C(C)=O)C(=O)N(C6CCCC6)C5=N4)N=C3)CC2)C[C@H]1C(=O)NC1=C(F)C=CC=C1F)C(C)(C)C", "label": 0}, "1155": {"pro_comp_id": 746, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "746_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "1156": {"pro_comp_id": 746, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "746_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "1160": {"pro_comp_id": 750, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "750_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCN3CCC(N4N=C(C5=CC=C(OC6=CC=CC=C6)C=C5)C5=C(N)N=CN=C54)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "1161": {"pro_comp_id": 751, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "751_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)C(OCCCCOCCCCN3CCC(N4N=C(C5=CC=C(OC6=CC=CC=C6)C=C5)C5=C(N)N=CN=C54)CC3)=C2)SC=N1", "label": 0}, "1162": {"pro_comp_id": 752, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "752_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)C(OCCCOCCC(=O)N3CCC(N4N=C(C5=CC=C(OC6=CC=CC=C6)C=C5)C5=C(N)N=CN=C54)CC3)=C2)SC=N1", "label": 0}, "1163": {"pro_comp_id": 753, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "753_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCOCCOCCOC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": 1}, "1164": {"pro_comp_id": 754, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "754_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCOCCOCCOC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)CC3=C2)CC1", "label": 1}, "1165": {"pro_comp_id": 755, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "755_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCN2C=C(NC3=NC=C(Cl)C(NCC4=CC(F)=CC=C4F)=N3)C=N2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1166": {"pro_comp_id": 755, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "755_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCN2C=C(NC3=NC=C(Cl)C(NCC4=CC(F)=CC=C4F)=N3)C=N2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1167": {"pro_comp_id": 756, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "756_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(NC4=NC=C(Cl)C(NCC5=CC(F)=CC=C5F)=N4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1168": {"pro_comp_id": 756, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "756_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(NC4=NC=C(Cl)C(NCC5=CC(F)=CC=C5F)=N4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1169": {"pro_comp_id": 757, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "757_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCCCCN4C=C(NC5=NC=C(Cl)C(NCC6=CC(F)=CC=C6F)=N5)C=N4)C=CC=C3C2=O)C(=O)N1", "label": 0}, "1170": {"pro_comp_id": 757, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "757_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCCCCN4C=C(NC5=NC=C(Cl)C(NCC6=CC(F)=CC=C6F)=N5)C=N4)C=CC=C3C2=O)C(=O)N1", "label": 0}, "1171": {"pro_comp_id": 758, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "758_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOCCN2C=C(NC3=NC=C(Cl)C(NCC4=CC(F)=CC=C4F)=N3)C=N2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1172": {"pro_comp_id": 758, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "758_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOCCN2C=C(NC3=NC=C(Cl)C(NCC4=CC(F)=CC=C4F)=N3)C=N2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1173": {"pro_comp_id": 759, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "759_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCN3C=C(NC4=NC=C(Cl)C(NCC5=CC(F)=CC=C5F)=N4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "1174": {"pro_comp_id": 759, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "759_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCN3C=C(NC4=NC=C(Cl)C(NCC5=CC(F)=CC=C5F)=N4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "1175": {"pro_comp_id": 760, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "760_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)COCCOCCOCCOCCN4C=C(NC5=NC=C(Cl)C(NCC6=CC(F)=CC=C6F)=N5)C=N4)C=CC=C3C2=O)C(=O)N1", "label": 0}, "1176": {"pro_comp_id": 760, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "760_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)COCCOCCOCCOCCN4C=C(NC5=NC=C(Cl)C(NCC6=CC(F)=CC=C6F)=N5)C=N4)C=CC=C3C2=O)C(=O)N1", "label": 0}, "1177": {"pro_comp_id": 761, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "761_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCOC2=CC(F)=CC(CNC3=NC(NC4=CN(C)N=C4)=NC=C3Cl)=C2F)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1178": {"pro_comp_id": 761, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "761_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCOC2=CC(F)=CC(CNC3=NC(NC4=CN(C)N=C4)=NC=C3Cl)=C2F)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1179": {"pro_comp_id": 762, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "762_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCOC3=CC(F)=CC(CNC4=NC(NC5=CN(C)N=C5)=NC=C4Cl)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1180": {"pro_comp_id": 762, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "762_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCOC3=CC(F)=CC(CNC4=NC(NC5=CN(C)N=C5)=NC=C4Cl)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1181": {"pro_comp_id": 763, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "763_protac.mol2", "smiles": "CN1C=C(NC2=NC=C(Cl)C(NCC3=CC(F)=CC(OCCCCCCCCCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)=C3F)=N2)C=N1", "label": -1}, "1182": {"pro_comp_id": 763, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "763_protac.mol2", "smiles": "CN1C=C(NC2=NC=C(Cl)C(NCC3=CC(F)=CC(OCCCCCCCCCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)=C3F)=N2)C=N1", "label": -1}, "1183": {"pro_comp_id": 764, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "764_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOCCOC2=CC(F)=CC(CNC3=NC(NC4=CN(C)N=C4)=NC=C3Cl)=C2F)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1184": {"pro_comp_id": 764, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "764_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOCCOC2=CC(F)=CC(CNC3=NC(NC4=CN(C)N=C4)=NC=C3Cl)=C2F)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1185": {"pro_comp_id": 765, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "765_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC3=CC(F)=CC(CNC4=NC(NC5=CN(C)N=C5)=NC=C4Cl)=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "1186": {"pro_comp_id": 765, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "765_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC3=CC(F)=CC(CNC4=NC(NC5=CN(C)N=C5)=NC=C4Cl)=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "1187": {"pro_comp_id": 766, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "766_protac.mol2", "smiles": "CN1C=C(NC2=NC=C(Cl)C(NCC3=CC(F)=CC(OCCOCCOCCOCCOCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)=C3F)=N2)C=N1", "label": -1}, "1188": {"pro_comp_id": 766, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "766_protac.mol2", "smiles": "CN1C=C(NC2=NC=C(Cl)C(NCC3=CC(F)=CC(OCCOCCOCCOCCOCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)=C3F)=N2)C=N1", "label": -1}, "1189": {"pro_comp_id": 767, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "767_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOC2=CC(F)=CC(CNC3=NC(NC4=CN(C)N=C4)=NC=C3Cl)=C2F)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1190": {"pro_comp_id": 767, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "767_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOC2=CC(F)=CC(CNC3=NC(NC4=CN(C)N=C4)=NC=C3Cl)=C2F)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1191": {"pro_comp_id": 768, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "768_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOC3=CC(F)=CC(CNC4=NC(NC5=CN(C)N=C5)=NC=C4Cl)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1192": {"pro_comp_id": 768, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "768_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOC3=CC(F)=CC(CNC4=NC(NC5=CN(C)N=C5)=NC=C4Cl)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1193": {"pro_comp_id": 769, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK1_P23458_91_lig_smina_out.mol2", "protac_path": "769_protac.mol2", "smiles": "CN1C=C(NC2=NC=C(Cl)C(NCC3=CC(F)=CC(OCCOCCOCCOCCOCCOCCOCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)=C3F)=N2)C=N1", "label": -1}, "1194": {"pro_comp_id": 769, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK2_O60674_91_lig_smina_out.mol2", "protac_path": "769_protac.mol2", "smiles": "CN1C=C(NC2=NC=C(Cl)C(NCC3=CC(F)=CC(OCCOCCOCCOCCOCCOCCOCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)=C3F)=N2)C=N1", "label": -1}, "1195": {"pro_comp_id": 770, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK1_P23458_92_lig_smina_out.mol2", "protac_path": "770_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCN2CCN(CCCOC3=CC=C(C4=CN=C5C=CC=C(C6=CC(F)=C(CN7CCS(=O)(=O)CC7)C(F)=C6)C5=N4)C=C3OC)CC2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1196": {"pro_comp_id": 770, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK2_O60674_92_lig_smina_out.mol2", "protac_path": "770_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCN2CCN(CCCOC3=CC=C(C4=CN=C5C=CC=C(C6=CC(F)=C(CN7CCS(=O)(=O)CC7)C(F)=C6)C5=N4)C=C3OC)CC2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1197": {"pro_comp_id": 771, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK1_P23458_92_lig_smina_out.mol2", "protac_path": "771_protac.mol2", "smiles": "COC1=CC(C2=CN=C3C=CC=C(C4=CC(F)=C(CN5CCS(=O)(=O)CC5)C(F)=C4)C3=N2)=CC=C1OCCCN1CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "1198": {"pro_comp_id": 771, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK2_O60674_92_lig_smina_out.mol2", "protac_path": "771_protac.mol2", "smiles": "COC1=CC(C2=CN=C3C=CC=C(C4=CC(F)=C(CN5CCS(=O)(=O)CC5)C(F)=C4)C3=N2)=CC=C1OCCCN1CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "1199": {"pro_comp_id": 772, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK1_P23458_92_lig_smina_out.mol2", "protac_path": "772_protac.mol2", "smiles": "COC1=CC(C2=CN=C3C=CC=C(C4=CC(F)=C(CN5CCS(=O)(=O)CC5)C(F)=C4)C3=N2)=CC=C1OCCCN1CCN(CCCCCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "1200": {"pro_comp_id": 772, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK2_O60674_92_lig_smina_out.mol2", "protac_path": "772_protac.mol2", "smiles": "COC1=CC(C2=CN=C3C=CC=C(C4=CC(F)=C(CN5CCS(=O)(=O)CC5)C(F)=C4)C3=N2)=CC=C1OCCCN1CCN(CCCCCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "1201": {"pro_comp_id": 773, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK1_P23458_92_lig_smina_out.mol2", "protac_path": "773_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOCCN2CCN(CCCOC3=CC=C(C4=CN=C5C=CC=C(C6=CC(F)=C(CN7CCS(=O)(=O)CC7)C(F)=C6)C5=N4)C=C3OC)CC2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1202": {"pro_comp_id": 773, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK2_O60674_92_lig_smina_out.mol2", "protac_path": "773_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOCCN2CCN(CCCOC3=CC=C(C4=CN=C5C=CC=C(C6=CC(F)=C(CN7CCS(=O)(=O)CC7)C(F)=C6)C5=N4)C=C3OC)CC2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1203": {"pro_comp_id": 774, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK1_P23458_92_lig_smina_out.mol2", "protac_path": "774_protac.mol2", "smiles": "COC1=CC(C2=CN=C3C=CC=C(C4=CC(F)=C(CN5CCS(=O)(=O)CC5)C(F)=C4)C3=N2)=CC=C1OCCCN1CCN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": 0}, "1204": {"pro_comp_id": 774, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK2_O60674_92_lig_smina_out.mol2", "protac_path": "774_protac.mol2", "smiles": "COC1=CC(C2=CN=C3C=CC=C(C4=CC(F)=C(CN5CCS(=O)(=O)CC5)C(F)=C4)C3=N2)=CC=C1OCCCN1CCN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": 0}, "1205": {"pro_comp_id": 775, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK1_P23458_92_lig_smina_out.mol2", "protac_path": "775_protac.mol2", "smiles": "COC1=CC(C2=CN=C3C=CC=C(C4=CC(F)=C(CN5CCS(=O)(=O)CC5)C(F)=C4)C3=N2)=CC=C1OCCCN1CCN(CCOCCOCCOCCOCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "1206": {"pro_comp_id": 775, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK2_O60674_92_lig_smina_out.mol2", "protac_path": "775_protac.mol2", "smiles": "COC1=CC(C2=CN=C3C=CC=C(C4=CC(F)=C(CN5CCS(=O)(=O)CC5)C(F)=C4)C3=N2)=CC=C1OCCCN1CCN(CCOCCOCCOCCOCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "1207": {"pro_comp_id": 776, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK1_P23458_92_lig_smina_out.mol2", "protac_path": "776_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCN2CCN(CCCOC3=CC=C(C4=CN=C5C=CC=C(C6=CC(F)=C(CN7CCS(=O)(=O)CC7)C(F)=C6)C5=N4)C=C3OC)CC2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1208": {"pro_comp_id": 776, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "JAK2_O60674_92_lig_smina_out.mol2", "protac_path": "776_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCN2CCN(CCCOC3=CC=C(C4=CN=C5C=CC=C(C6=CC(F)=C(CN7CCS(=O)(=O)CC7)C(F)=C6)C5=N4)C=C3OC)CC2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "1209": {"pro_comp_id": 777, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK1_P23458_92_lig_smina_out.mol2", "protac_path": "777_protac.mol2", "smiles": "COC1=CC(C2=CN=C3C=CC=C(C4=CC(F)=C(CN5CCS(=O)(=O)CC5)C(F)=C4)C3=N2)=CC=C1OCCCN1CCN(CCOCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "1210": {"pro_comp_id": 777, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK2_O60674_92_lig_smina_out.mol2", "protac_path": "777_protac.mol2", "smiles": "COC1=CC(C2=CN=C3C=CC=C(C4=CC(F)=C(CN5CCS(=O)(=O)CC5)C(F)=C4)C3=N2)=CC=C1OCCCN1CCN(CCOCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "1211": {"pro_comp_id": 778, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK1_P23458_92_lig_smina_out.mol2", "protac_path": "778_protac.mol2", "smiles": "COC1=CC(C2=CN=C3C=CC=C(C4=CC(F)=C(CN5CCS(=O)(=O)CC5)C(F)=C4)C3=N2)=CC=C1OCCCN1CCN(CCOCCOCCOCCOCCOCCOCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "1212": {"pro_comp_id": 778, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK2_O60674_92_lig_smina_out.mol2", "protac_path": "778_protac.mol2", "smiles": "COC1=CC(C2=CN=C3C=CC=C(C4=CC(F)=C(CN5CCS(=O)(=O)CC5)C(F)=C4)C3=N2)=CC=C1OCCCN1CCN(CCOCCOCCOCCOCCOCCOCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "1213": {"pro_comp_id": 779, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "779_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC(=O)NCCC(=O)NC1=CC=CC3=C1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C", "label": -1}, "1214": {"pro_comp_id": 780, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "780_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC(=O)NCCCC(=O)NC1=CC=CC3=C1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C", "label": -1}, "1215": {"pro_comp_id": 781, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "781_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC(=O)NCCCCC(=O)NC1=CC=CC3=C1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C", "label": -1}, "1216": {"pro_comp_id": 782, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "782_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC(=O)NCCCCCC(=O)NC1=CC=CC3=C1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C", "label": -1}, "1217": {"pro_comp_id": 783, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "783_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC(=O)NCCCCCCC(=O)NC1=CC=CC3=C1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C", "label": -1}, "1218": {"pro_comp_id": 784, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "784_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC(=O)NCCCCCCCC(=O)NC1=CC=CC3=C1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C", "label": -1}, "1219": {"pro_comp_id": 785, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "785_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CCCCC(=O)NC1=CC=CC3=C1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C", "label": -1}, "1220": {"pro_comp_id": 786, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "786_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CCCCCC(=O)NC1=CC=CC3=C1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C", "label": -1}, "1221": {"pro_comp_id": 787, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "787_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CCCCCCC(=O)NC1=CC=CC3=C1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C", "label": -1}, "1222": {"pro_comp_id": 788, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "788_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC1=CN(CCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N1)C(=O)N2C", "label": -1}, "1223": {"pro_comp_id": 789, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "789_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC1=CN(CCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N1)C(=O)N2C", "label": -1}, "1224": {"pro_comp_id": 790, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "790_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC1=CN(CCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N1)C(=O)N2C", "label": -1}, "1225": {"pro_comp_id": 791, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "791_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC1=CN(CCOCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N1)C(=O)N2C", "label": -1}, "1226": {"pro_comp_id": 792, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "792_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC1=CN(CCOCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)C(=O)N2C", "label": -1}, "1227": {"pro_comp_id": 793, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "793_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC1=CN(CCOCCOCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)C(=O)N2C", "label": -1}, "1228": {"pro_comp_id": 794, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "794_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC1=CN(CCOCCOCCOCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)C(=O)N2C", "label": -1}, "1229": {"pro_comp_id": 795, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_93_lig_smina_out.mol2", "protac_path": "795_protac.mol2", "smiles": "CC1=NOC(C)=C1C1=CC=C2C(=C1)C(C1=CC=CC=C1)N(CC1=CN(CCOCCOCCOCCOCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)C(=O)N2C", "label": -1}, "1230": {"pro_comp_id": 796, "tar_path": "PBRM1_Q86U86.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "PBRM1_Q86U86_94_lig_smina_out.mol2", "protac_path": "796_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCN3CCN(C4=CC(C5=CC=CC=C5O)=NN=C4N)CC3)=C2)SC=N1", "label": -1}, "1231": {"pro_comp_id": 796, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "796_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCN3CCN(C4=CC(C5=CC=CC=C5O)=NN=C4N)CC3)=C2)SC=N1", "label": 0}, "1232": {"pro_comp_id": 796, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_94_lig_smina_out.mol2", "protac_path": "796_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCN3CCN(C4=CC(C5=CC=CC=C5O)=NN=C4N)CC3)=C2)SC=N1", "label": 0}, "1233": {"pro_comp_id": 797, "tar_path": "PBRM1_Q86U86.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "PBRM1_Q86U86_94_lig_smina_out.mol2", "protac_path": "797_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCC3=CC=C(CN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C=C3)=C2)SC=N1", "label": -1}, "1234": {"pro_comp_id": 797, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "797_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCC3=CC=C(CN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C=C3)=C2)SC=N1", "label": -1}, "1235": {"pro_comp_id": 797, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_94_lig_smina_out.mol2", "protac_path": "797_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCC3=CC=C(CN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C=C3)=C2)SC=N1", "label": -1}, "1236": {"pro_comp_id": 797, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "797_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCC3=CC=C(CN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C=C3)=C2)SC=N1", "label": -1}, "1237": {"pro_comp_id": 798, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "798_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOC3=CC=C(CN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C=C3)=C2)SC=N1", "label": 1}, "1238": {"pro_comp_id": 798, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_94_lig_smina_out.mol2", "protac_path": "798_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOC3=CC=C(CN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C=C3)=C2)SC=N1", "label": 1}, "1239": {"pro_comp_id": 798, "tar_path": "PBRM1_Q86U86.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "PBRM1_Q86U86_94_lig_smina_out.mol2", "protac_path": "798_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOC3=CC=C(CN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C=C3)=C2)SC=N1", "label": 1}, "1240": {"pro_comp_id": 799, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_95_lig_smina_out.mol2", "protac_path": "799_protac.mol2", "smiles": "CC(C)(C)C1=CN=C(CSC2=CN=C(NC(=O)C3CCN(CC(=O)NCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)S2)O1", "label": -1}, "1241": {"pro_comp_id": 800, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_96_lig_smina_out.mol2", "protac_path": "800_protac.mol2", "smiles": "N#CC1(CNC2=CC=CC(C3=CC(N[C@H]4CC[C@H](NCC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=NC=C3Cl)=N2)CCOCC1", "label": -1}, "1242": {"pro_comp_id": 801, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_96_lig_smina_out.mol2", "protac_path": "801_protac.mol2", "smiles": "N#CC1(CNC2=CC=CC(C3=CC(N[C@H]4CC[C@H](NCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=NC=C3Cl)=N2)CCOCC1", "label": -1}, "1243": {"pro_comp_id": 802, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_96_lig_smina_out.mol2", "protac_path": "802_protac.mol2", "smiles": "N#CC1(CNC2=CC=CC(C3=CC(N[C@H]4CC[C@H](NCCCCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=NC=C3Cl)=N2)CCOCC1", "label": -1}, "1244": {"pro_comp_id": 803, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_96_lig_smina_out.mol2", "protac_path": "803_protac.mol2", "smiles": "N#CC1(CNC2=CC=CC(C3=CC(N[C@H]4CC[C@H](NCCCC(=O)NCCCCOC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)=NC=C3Cl)=N2)CCOCC1", "label": -1}, "1245": {"pro_comp_id": 804, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "804_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(NC(=O)CCOCCOCCNC(=O)COC2=CC=C3C(=C2)CCCN3C(=O)CCl)=C1", "label": -1}, "1246": {"pro_comp_id": 805, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "805_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(NC(=O)CCCC(=O)NCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=C1", "label": -1}, "1247": {"pro_comp_id": 806, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "806_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(NC(=O)COC2=CC=C3C(=C2)CCCN3C(=O)CCl)=C1", "label": -1}, "1248": {"pro_comp_id": 807, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "807_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(NC(=O)CCOCCOCCOCCOCCNC(=O)COC2=CC=C3C(=C2)CCCN3C(=O)CCl)=C1", "label": -1}, "1249": {"pro_comp_id": 808, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "808_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCNC(=O)COC1=CC=C3C(=C1)CCCN3C(=O)CCl)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "1250": {"pro_comp_id": 809, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_98_lig_smina_out.mol2", "protac_path": "809_protac.mol2", "smiles": "COC1=CC2=C(OC[C@@H]3CCC(=O)N3)N=CC(C#CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2C=C1C(N)=O", "label": 0}, "1251": {"pro_comp_id": 810, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_98_lig_smina_out.mol2", "protac_path": "810_protac.mol2", "smiles": "COC1=CC2=C(OC[C@@H]3CCC(=O)N3)N=CC(C#CCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2C=C1C(N)=O", "label": 0}, "1252": {"pro_comp_id": 811, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_98_lig_smina_out.mol2", "protac_path": "811_protac.mol2", "smiles": "COC1=CC2=C(OC[C@@H]3CCC(=O)N3)N=CC(C#CCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2C=C1C(N)=O", "label": 0}, "1253": {"pro_comp_id": 812, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_98_lig_smina_out.mol2", "protac_path": "812_protac.mol2", "smiles": "COC1=CC2=C(OC[C@@H]3CCC(=O)N3)N=CC(C#CCCCCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2C=C1C(N)=O", "label": 0}, "1254": {"pro_comp_id": 813, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_98_lig_smina_out.mol2", "protac_path": "813_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCC#CC2=CN=C(OC[C@@H]3CCC(=O)N3)C3=CC(OC)=C(C(N)=O)C=C23)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": 0}, "1255": {"pro_comp_id": 814, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_40_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_98_lig_smina_out.mol2", "protac_path": "814_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCCCCC#CC2=CN=C(OC[C@@H]3CCC(=O)N3)C3=CC(OC)=C(C(N)=O)C=C23)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": 0}, "1256": {"pro_comp_id": 815, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_97_lig_smina_out.mol2", "protac_path": "815_protac.mol2", "smiles": "CC[C@H]1[C@@H](COC2=NC=C(C#CCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C3=CC(C(N)=O)=C(OC)C=C23)NC(=O)[C@H]1F", "label": 0}, "1257": {"pro_comp_id": 816, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_97_lig_smina_out.mol2", "protac_path": "816_protac.mol2", "smiles": "CC[C@H]1[C@@H](COC2=NC=C(C#CCN3CCC4(CC3)CCN(C3=NC=C(C(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=N3)CC4)C3=CC(C(N)=O)=C(OC)C=C23)NC(=O)[C@H]1F", "label": 1}, "1258": {"pro_comp_id": 817, "tar_path": "PLK1_P53350.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PLK1_P53350_99_lig_smina_out.mol2", "protac_path": "817_protac.mol2", "smiles": "CC[C@@H]1C(=O)N(C)C2=CN=C(NC3=CC=C(C(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3OC)N=C2N1C1CCCC1", "label": 1}, "1259": {"pro_comp_id": 817, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_99_lig_smina_out.mol2", "protac_path": "817_protac.mol2", "smiles": "CC[C@@H]1C(=O)N(C)C2=CN=C(NC3=CC=C(C(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3OC)N=C2N1C1CCCC1", "label": 1}, "1260": {"pro_comp_id": 818, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_99_lig_smina_out.mol2", "protac_path": "818_protac.mol2", "smiles": "CC[C@@H]1C(=O)N(C)C2=CN=C(NC3=CC=C(C(=O)NCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3OC)N=C2N1C1CCCC1", "label": -1}, "1261": {"pro_comp_id": 818, "tar_path": "PLK1_P53350.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PLK1_P53350_99_lig_smina_out.mol2", "protac_path": "818_protac.mol2", "smiles": "CC[C@@H]1C(=O)N(C)C2=CN=C(NC3=CC=C(C(=O)NCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3OC)N=C2N1C1CCCC1", "label": -1}, "1262": {"pro_comp_id": 819, "tar_path": "CRABP-I_P29762.pdb", "e3_ligase_path": "AhR_P35869.pdb", "e3_lig_path": "AhR_P35869_42_lig_smina_out.mol2", "war_path": "CRABP-I_P29762_82_lig_smina_out.mol2", "protac_path": "819_protac.mol2", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\\OCC(=O)NCCOCCOCCOCC1=CC=C(C2=CC(=O)C3=C(C=CC4=CC=CC=C43)O2)C=C1", "label": -1}, "1263": {"pro_comp_id": 819, "tar_path": "CRABP-II_P29373.pdb", "e3_ligase_path": "AhR_P35869.pdb", "e3_lig_path": "AhR_P35869_42_lig_smina_out.mol2", "war_path": "CRABP-II_P29373_82_lig_smina_out.mol2", "protac_path": "819_protac.mol2", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\\OCC(=O)NCCOCCOCCOCC1=CC=C(C2=CC(=O)C3=C(C=CC4=CC=CC=C43)O2)C=C1", "label": -1}, "1264": {"pro_comp_id": 820, "tar_path": "CRABP-I_P29762.pdb", "e3_ligase_path": "AhR_P35869.pdb", "e3_lig_path": "AhR_P35869_43_lig_smina_out.mol2", "war_path": "CRABP-I_P29762_82_lig_smina_out.mol2", "protac_path": "820_protac.mol2", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\\OCC(=O)NCCOCCOCCOCC1=CC=C(C2=CC(=O)C3=CC=C4C=CC=CC4=C3O2)C=C1", "label": -1}, "1265": {"pro_comp_id": 820, "tar_path": "CRABP-II_P29373.pdb", "e3_ligase_path": "AhR_P35869.pdb", "e3_lig_path": "AhR_P35869_43_lig_smina_out.mol2", "war_path": "CRABP-II_P29373_82_lig_smina_out.mol2", "protac_path": "820_protac.mol2", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\\OCC(=O)NCCOCCOCCOCC1=CC=C(C2=CC(=O)C3=CC=C4C=CC=CC4=C3O2)C=C1", "label": -1}, "1266": {"pro_comp_id": 821, "tar_path": "CRABP-I_P29762.pdb", "e3_ligase_path": "AhR_P35869.pdb", "e3_lig_path": "AhR_P35869_44_lig_smina_out.mol2", "war_path": "CRABP-I_P29762_82_lig_smina_out.mol2", "protac_path": "821_protac.mol2", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\\OCC(=O)NCCOCCOCCNC(=O)C1=CSC(C(=O)C2=C[NH]C3=CC=CC=C23)=N1", "label": -1}, "1267": {"pro_comp_id": 821, "tar_path": "CRABP-II_P29373.pdb", "e3_ligase_path": "AhR_P35869.pdb", "e3_lig_path": "AhR_P35869_44_lig_smina_out.mol2", "war_path": "CRABP-II_P29373_82_lig_smina_out.mol2", "protac_path": "821_protac.mol2", "smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\\OCC(=O)NCCOCCOCCNC(=O)C1=CSC(C(=O)C2=C[NH]C3=CC=CC=C23)=N1", "label": -1}, "1268": {"pro_comp_id": 822, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "AhR_P35869.pdb", "e3_lig_path": "AhR_P35869_42_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "822_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCC1=CC=C(C3=CC(=O)C4=C(C=CC5=CC=CC=C54)O3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "1269": {"pro_comp_id": 822, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "AhR_P35869.pdb", "e3_lig_path": "AhR_P35869_42_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "822_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCC1=CC=C(C3=CC(=O)C4=C(C=CC5=CC=CC=C54)O3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "1270": {"pro_comp_id": 822, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "AhR_P35869.pdb", "e3_lig_path": "AhR_P35869_42_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "822_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCC1=CC=C(C3=CC(=O)C4=C(C=CC5=CC=CC=C54)O3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "1271": {"pro_comp_id": 823, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "823_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COC3=CC=C(/C=N/NC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1272": {"pro_comp_id": 824, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "824_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1273": {"pro_comp_id": 825, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "825_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "1274": {"pro_comp_id": 826, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "826_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1275": {"pro_comp_id": 827, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "827_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1276": {"pro_comp_id": 828, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "828_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1277": {"pro_comp_id": 829, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "829_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1278": {"pro_comp_id": 830, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "830_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1279": {"pro_comp_id": 831, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "831_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1280": {"pro_comp_id": 832, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "832_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1281": {"pro_comp_id": 833, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "833_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1282": {"pro_comp_id": 834, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "834_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1283": {"pro_comp_id": 835, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "835_protac.mol2", "smiles": "O=C(COC1=CC=C(/C=N/NC(=O)C2=CC=C(C(=O)C3=C(C4=CC=C(O)C=C4)SC4=CC(O)=CC=C34)C=C2)C=C1)NCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1284": {"pro_comp_id": 836, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "836_protac.mol2", "smiles": "O=C(CCCOC1=CC=C(/C=N/NC(=O)C2=CC=C(C(=O)C3=C(C4=CC=C(O)C=C4)SC4=CC(O)=CC=C34)C=C2)C=C1)NCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1285": {"pro_comp_id": 837, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "837_protac.mol2", "smiles": "O=C(CCCCOC1=CC=C(/C=N/NC(=O)C2=CC=C(C(=O)C3=C(C4=CC=C(O)C=C4)SC4=CC(O)=CC=C34)C=C2)C=C1)NCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1286": {"pro_comp_id": 838, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "838_protac.mol2", "smiles": "O=C(CCCCCOC1=CC=C(/C=N/NC(=O)C2=CC=C(C(=O)C3=C(C4=CC=C(O)C=C4)SC4=CC(O)=CC=C34)C=C2)C=C1)NCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1287": {"pro_comp_id": 839, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "839_protac.mol2", "smiles": "O=C(CCCCCCOC1=CC=C(/C=N/NC(=O)C2=CC=C(C(=O)C3=C(C4=CC=C(O)C=C4)SC4=CC(O)=CC=C34)C=C2)C=C1)NCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1288": {"pro_comp_id": 840, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "840_protac.mol2", "smiles": "O=C(CCCCCCCOC1=CC=C(/C=N/NC(=O)C2=CC=C(C(=O)C3=C(C4=CC=C(O)C=C4)SC4=CC(O)=CC=C34)C=C2)C=C1)NCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1289": {"pro_comp_id": 841, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "841_protac.mol2", "smiles": "O=C(COCCOC1=CC=C(/C=N/NC(=O)C2=CC=C(C(=O)C3=C(C4=CC=C(O)C=C4)SC4=CC(O)=CC=C34)C=C2)C=C1)NCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1290": {"pro_comp_id": 842, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "842_protac.mol2", "smiles": "O=C(COCCOCCOC1=CC=C(/C=N/NC(=O)C2=CC=C(C(=O)C3=C(C4=CC=C(O)C=C4)SC4=CC(O)=CC=C34)C=C2)C=C1)NCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1291": {"pro_comp_id": 843, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "843_protac.mol2", "smiles": "O=C(COCCOCCOCCOC1=CC=C(/C=N/NC(=O)C2=CC=C(C(=O)C3=C(C4=CC=C(O)C=C4)SC4=CC(O)=CC=C34)C=C2)C=C1)NCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1292": {"pro_comp_id": 844, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "844_protac.mol2", "smiles": "O=C(COCCOCCOCCOCCOC1=CC=C(/C=N/NC(=O)C2=CC=C(C(=O)C3=C(C4=CC=C(O)C=C4)SC4=CC(O)=CC=C34)C=C2)C=C1)NCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1293": {"pro_comp_id": 845, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "845_protac.mol2", "smiles": "O=C(COCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC(=O)C2=CC=C(C(=O)C3=C(C4=CC=C(O)C=C4)SC4=CC(O)=CC=C34)C=C2)C=C1)NCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1294": {"pro_comp_id": 846, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "846_protac.mol2", "smiles": "O=C(COCCOCCOCCOCCOCCOCCOC1=CC=C(/C=N/NC(=O)C2=CC=C(C(=O)C3=C(C4=CC=C(O)C=C4)SC4=CC(O)=CC=C34)C=C2)C=C1)NCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1295": {"pro_comp_id": 847, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "847_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COC3=CC=C(/C=N/NC(=O)C4=CC=C(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1296": {"pro_comp_id": 848, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "848_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1297": {"pro_comp_id": 849, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "849_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1298": {"pro_comp_id": 850, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "850_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1299": {"pro_comp_id": 851, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "851_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1300": {"pro_comp_id": 852, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "852_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1301": {"pro_comp_id": 853, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "853_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1302": {"pro_comp_id": 854, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "854_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1303": {"pro_comp_id": 855, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "855_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1304": {"pro_comp_id": 856, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "856_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1305": {"pro_comp_id": 857, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "857_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1306": {"pro_comp_id": 858, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "858_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1307": {"pro_comp_id": 859, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "859_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COC3=CC=C(/C=N/NC(=O)C4=CC=C(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1308": {"pro_comp_id": 860, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "860_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "1309": {"pro_comp_id": 861, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "861_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1310": {"pro_comp_id": 862, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "862_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1311": {"pro_comp_id": 863, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "863_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1312": {"pro_comp_id": 864, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "864_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1313": {"pro_comp_id": 865, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "865_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1314": {"pro_comp_id": 866, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "866_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1315": {"pro_comp_id": 867, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "867_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1316": {"pro_comp_id": 868, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "868_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1317": {"pro_comp_id": 869, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "869_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1318": {"pro_comp_id": 870, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "870_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=C(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1319": {"pro_comp_id": 871, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "871_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COC3=CC=C(/C=N/NC(=O)C4=CC=CC(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1320": {"pro_comp_id": 872, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "872_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1321": {"pro_comp_id": 873, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "873_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1322": {"pro_comp_id": 874, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "874_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1323": {"pro_comp_id": 875, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "875_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1324": {"pro_comp_id": 876, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "876_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1325": {"pro_comp_id": 877, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "877_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1326": {"pro_comp_id": 878, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "878_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1327": {"pro_comp_id": 879, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "879_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1328": {"pro_comp_id": 880, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "880_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1329": {"pro_comp_id": 881, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "881_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1330": {"pro_comp_id": 882, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "882_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1331": {"pro_comp_id": 883, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "883_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COC3=CC=C(/C=N/NC(=O)C4=CC=CC(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1332": {"pro_comp_id": 884, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "884_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1333": {"pro_comp_id": 885, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "885_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1334": {"pro_comp_id": 886, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "886_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1335": {"pro_comp_id": 887, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "887_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1336": {"pro_comp_id": 888, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "888_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1337": {"pro_comp_id": 889, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "889_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1338": {"pro_comp_id": 890, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "890_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1339": {"pro_comp_id": 891, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "891_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1340": {"pro_comp_id": 892, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "892_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1341": {"pro_comp_id": 893, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "893_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1342": {"pro_comp_id": 894, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "894_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1343": {"pro_comp_id": 895, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "895_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COC3=CC=C(/C=N/NC(=O)C4=CC=CC(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1344": {"pro_comp_id": 896, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "896_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1345": {"pro_comp_id": 897, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "897_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1346": {"pro_comp_id": 898, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "898_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1347": {"pro_comp_id": 899, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "899_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1348": {"pro_comp_id": 900, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "900_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1349": {"pro_comp_id": 901, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "901_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1350": {"pro_comp_id": 902, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "902_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1351": {"pro_comp_id": 903, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "903_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1352": {"pro_comp_id": 904, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "904_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1353": {"pro_comp_id": 905, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "905_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1354": {"pro_comp_id": 906, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "906_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=CC=CC(OC5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1355": {"pro_comp_id": 907, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "907_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COC3=CC=C(/C=N/NC(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1356": {"pro_comp_id": 908, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "908_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCOC3=CC=C(/C=N/NC(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1357": {"pro_comp_id": 909, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "909_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(/C=N/NC(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1358": {"pro_comp_id": 910, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "910_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(/C=N/NC(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1359": {"pro_comp_id": 911, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "911_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCOC3=CC=C(/C=N/NC(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1360": {"pro_comp_id": 912, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "912_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCOC3=CC=C(/C=N/NC(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1361": {"pro_comp_id": 913, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "913_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOC3=CC=C(/C=N/NC(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1362": {"pro_comp_id": 914, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "914_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(/C=N/NC(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1363": {"pro_comp_id": 915, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "915_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1364": {"pro_comp_id": 916, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "916_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1365": {"pro_comp_id": 917, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "917_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1366": {"pro_comp_id": 918, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "918_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOC3=CC=C(/C=N/NC(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1367": {"pro_comp_id": 919, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "919_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCOC3=CC=C(CCNC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1368": {"pro_comp_id": 920, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "920_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(CCNC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "1369": {"pro_comp_id": 921, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "921_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(CCNC(=O)C4=CC=C(C(=O)C5=C(C6=CC=C(O)C=C6)SC6=CC(O)=CC=C56)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1370": {"pro_comp_id": 922, "tar_path": "SGK3_Q96BR1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SGK3_Q96BR1_101_lig_smina_out.mol2", "protac_path": "922_protac.mol2", "smiles": "CC1=CC=C(F)C(S(=O)(=O)NC2=CC=C(C3=NC(OC[C@H]4CN(CCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CCO4)=C4C=N[NH]C4=N3)C=C2)=C1", "label": -1}, "1371": {"pro_comp_id": 923, "tar_path": "SGK3_Q96BR1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SGK3_Q96BR1_100_lig_smina_out.mol2", "protac_path": "923_protac.mol2", "smiles": "COC1=CC=C(Cl)C(S(=O)(=O)NC2=CC=C(C3=NC(OC[C@H]4CN(CCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CCO4)=C4C(C)=N[NH]C4=N3)C=C2)=C1", "label": -1}, "1372": {"pro_comp_id": 924, "tar_path": "SGK3_Q96BR1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SGK3_Q96BR1_101_lig_smina_out.mol2", "protac_path": "924_protac.mol2", "smiles": "CC1=CC=C(F)C(S(=O)(=O)NC2=CC=C(C3=NC(OC[C@H]4CN(CCOCCOCCOCC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CCO4)=C4C=N[NH]C4=N3)C=C2)=C1", "label": -1}, "1373": {"pro_comp_id": 925, "tar_path": "SGK3_Q96BR1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SGK3_Q96BR1_100_lig_smina_out.mol2", "protac_path": "925_protac.mol2", "smiles": "COC1=CC=C(Cl)C(S(=O)(=O)NC2=CC=C(C3=NC(OC[C@H]4CN(CCOCCOCCOCC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CCO4)=C4C(C)=N[NH]C4=N3)C=C2)=C1", "label": -1}, "1374": {"pro_comp_id": 926, "tar_path": "SGK3_Q96BR1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SGK3_Q96BR1_101_lig_smina_out.mol2", "protac_path": "926_protac.mol2", "smiles": "CC1=CC=C(F)C(S(=O)(=O)NC2=CC=C(C3=NC(OC[C@H]4CN(CCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CCO4)=C4C=N[NH]C4=N3)C=C2)=C1", "label": -1}, "1375": {"pro_comp_id": 927, "tar_path": "SGK3_Q96BR1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SGK3_Q96BR1_101_lig_smina_out.mol2", "protac_path": "927_protac.mol2", "smiles": "CC1=CC=C(F)C(S(=O)(=O)NC2=CC=C(C3=NC(OC[C@H]4CN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CCO4)=C4C=N[NH]C4=N3)C=C2)=C1", "label": -1}, "1376": {"pro_comp_id": 928, "tar_path": "SGK3_Q96BR1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SGK3_Q96BR1_101_lig_smina_out.mol2", "protac_path": "928_protac.mol2", "smiles": "CC1=CC=C(F)C(S(=O)(=O)NC2=CC=C(C3=NC(OC[C@H]4CN(CCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CCO4)=C4C=N[NH]C4=N3)C=C2)=C1", "label": -1}, "1377": {"pro_comp_id": 929, "tar_path": "SGK3_Q96BR1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SGK3_Q96BR1_101_lig_smina_out.mol2", "protac_path": "929_protac.mol2", "smiles": "CC1=CC=C(F)C(S(=O)(=O)NC2=CC=C(C3=NC(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CCO4)=C4C=N[NH]C4=N3)C=C2)=C1", "label": -1}, "1378": {"pro_comp_id": 930, "tar_path": "SGK3_Q96BR1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SGK3_Q96BR1_101_lig_smina_out.mol2", "protac_path": "930_protac.mol2", "smiles": "CC1=CC=C(F)C(S(=O)(=O)NC2=CC=C(C3=NC(OC[C@H]4CN(CCCCCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CCO4)=C4C=N[NH]C4=N3)C=C2)=C1", "label": -1}, "1379": {"pro_comp_id": 931, "tar_path": "SGK3_Q96BR1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SGK3_Q96BR1_101_lig_smina_out.mol2", "protac_path": "931_protac.mol2", "smiles": "CC1=CC=C(F)C(S(=O)(=O)NC2=CC=C(C3=NC(OC[C@H]4CN(CCCCCCOCCCCCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CCO4)=C4C=N[NH]C4=N3)C=C2)=C1", "label": -1}, "1380": {"pro_comp_id": 932, "tar_path": "SGK3_Q96BR1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SGK3_Q96BR1_100_lig_smina_out.mol2", "protac_path": "932_protac.mol2", "smiles": "COC1=CC=C(Cl)C(S(=O)(=O)NC2=CC=C(C3=NC(OC[C@H]4CN(CCCCCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CCO4)=C4C(C)=N[NH]C4=N3)C=C2)=C1", "label": -1}, "1381": {"pro_comp_id": 933, "tar_path": "SGK3_Q96BR1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SGK3_Q96BR1_100_lig_smina_out.mol2", "protac_path": "933_protac.mol2", "smiles": "COC1=CC=C(Cl)C(S(=O)(=O)NC2=CC=C(C3=NC(OC[C@H]4CN(CCCCCCOCCCCCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CCO4)=C4C(C)=N[NH]C4=N3)C=C2)=C1", "label": -1}, "1382": {"pro_comp_id": 934, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_102_lig_smina_out.mol2", "protac_path": "934_protac.mol2", "smiles": "CC1=NC(CCC(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1C1=CN=C(NCC2=C(F)C=CC3=C2CCO3)N2C=NN=C12", "label": -1}, "1385": {"pro_comp_id": 935, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_102_lig_smina_out.mol2", "protac_path": "935_protac.mol2", "smiles": "CC1=NC(CCC(=O)NCCOC2=CC=C(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=CC=C1C1=CN=C(NCC2=C(F)C=CC3=C2CCO3)N2C=NN=C12", "label": -1}, "1388": {"pro_comp_id": 936, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "936_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1389": {"pro_comp_id": 936, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "936_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1391": {"pro_comp_id": 937, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "937_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "1392": {"pro_comp_id": 937, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "937_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "1394": {"pro_comp_id": 937, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "937_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1395": {"pro_comp_id": 937, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "937_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1396": {"pro_comp_id": 938, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "938_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1397": {"pro_comp_id": 938, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "938_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1399": {"pro_comp_id": 939, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "939_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1400": {"pro_comp_id": 939, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "939_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1402": {"pro_comp_id": 940, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "940_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1403": {"pro_comp_id": 940, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "940_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1405": {"pro_comp_id": 941, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "941_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1406": {"pro_comp_id": 941, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "941_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)C3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1408": {"pro_comp_id": 942, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "942_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCCCCCCCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "1409": {"pro_comp_id": 942, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "942_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCCCCCCCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "1410": {"pro_comp_id": 942, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "942_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCCCCCCCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "1411": {"pro_comp_id": 942, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK4_P11802_104_lig_smina_out.mol2", "protac_path": "942_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCCCCCCCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "1412": {"pro_comp_id": 942, "tar_path": "MAPK6_Q16659.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MAPK6_Q16659_104_lig_smina_out.mol2", "protac_path": "942_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCCCCCCCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "1413": {"pro_comp_id": 942, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_104_lig_smina_out.mol2", "protac_path": "942_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCCCCCCCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "1414": {"pro_comp_id": 943, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "943_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCC(=O)NCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1415": {"pro_comp_id": 944, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "944_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCC(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1416": {"pro_comp_id": 945, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "945_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCCC3=CN(COCCOCCOCCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1417": {"pro_comp_id": 946, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "946_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCOCCOCCOCCC3=CN(COCCOCCOCCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1418": {"pro_comp_id": 947, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "947_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1419": {"pro_comp_id": 948, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "948_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCOCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1420": {"pro_comp_id": 949, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "949_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCOCCOCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1421": {"pro_comp_id": 950, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "950_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1422": {"pro_comp_id": 951, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "951_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCCCCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1423": {"pro_comp_id": 952, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "952_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCCN(C)CCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1424": {"pro_comp_id": 953, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "953_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCN3CCN(CCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1425": {"pro_comp_id": 954, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "954_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCCN3CCN(CCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1426": {"pro_comp_id": 955, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "955_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCCCN3CCN(CCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1427": {"pro_comp_id": 956, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "956_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCOCCN3CCN(CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1428": {"pro_comp_id": 957, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "957_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCOCCOCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1429": {"pro_comp_id": 958, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "958_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCCN3CCN(CCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "1433": {"pro_comp_id": 962, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "962_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1434": {"pro_comp_id": 963, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "963_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1435": {"pro_comp_id": 964, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "964_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1436": {"pro_comp_id": 965, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "965_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1437": {"pro_comp_id": 966, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "966_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1438": {"pro_comp_id": 967, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "967_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCOCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1439": {"pro_comp_id": 968, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "968_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCOCCOCCCCCOCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": 0}, "1440": {"pro_comp_id": 969, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "969_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCOCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)SC=N1", "label": -1}, "1441": {"pro_comp_id": 970, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "970_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCOCCOCCOCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)SC=N1", "label": -1}, "1442": {"pro_comp_id": 971, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "971_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)SC=N1", "label": -1}, "1443": {"pro_comp_id": 972, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "972_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)SCCOCCOCCOCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)SC=N1", "label": -1}, "1444": {"pro_comp_id": 973, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "973_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)SCCOCCOCCOCCOCCOCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)SC=N1", "label": -1}, "1445": {"pro_comp_id": 974, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "974_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)SCCCCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)SC=N1", "label": -1}, "1446": {"pro_comp_id": 975, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FKBP12_P62942_107_lig_smina_out.mol2", "protac_path": "975_protac.mol2", "smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCOCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C", "label": 1}, "1447": {"pro_comp_id": 976, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_27_lig_smina_out.mol2", "protac_path": "976_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCC2=CN(CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": -1}, "1448": {"pro_comp_id": 977, "tar_path": "RIPK2_O43353.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_1_lig_smina_out.mol2", "war_path": "RIPK2_O43353_52_lig_smina_out.mol2", "protac_path": "977_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCOCCOCCOCCOC3=CC4=NC=CC(NC5=CC=C6SC=NC6=C5)=C4C=C3S(=O)(=O)C(C)(C)C)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": 1}, "1449": {"pro_comp_id": 978, "tar_path": "RIPK2_O43353.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "RIPK2_O43353_52_lig_smina_out.mol2", "protac_path": "978_protac.mol2", "smiles": "CC(C)(C)S(=O)(=O)C1=CC2=C(NC3=CC=C4SC=NC4=C3)C=CN=C2C=C1OCCOCCOCCOCCOCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": 1}, "1452": {"pro_comp_id": 980, "tar_path": "RIPK2_O43353.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_39_lig_smina_out.mol2", "war_path": "RIPK2_O43353_108_lig_smina_out.mol2", "protac_path": "980_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)C2=CN=C(N3CCN(CCCOC4=CC5=NC=NC(NC6=N[NH]C(C)=C6C)=C5C=C4S(=O)(=O)C(C)(C)C)CC3)C=N2)C[C@H]1C(=O)NC1=C(F)C=CC=C1F)C(C)(C)C", "label": 1}, "1454": {"pro_comp_id": 981, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "981_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCC(=O)NCCCOC(=O)NC(NC3=NC=CC=N3)C(Cl)(Cl)Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1455": {"pro_comp_id": 982, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "982_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)NCCCOC(=O)NC(NC3=NC=CC=N3)C(Cl)(Cl)Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1456": {"pro_comp_id": 983, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "983_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)NCCCOC(=O)NC(NC3=NC=CC=N3)C(Cl)(Cl)Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1457": {"pro_comp_id": 984, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "984_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOC(=O)NC(NC3=NC=CC=N3)C(Cl)(Cl)Cl)C(C)(C)C)C=C2)SC=N1", "label": 0}, "1458": {"pro_comp_id": 985, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "985_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCC(=O)NCCCOC(=O)NC(NC3=NC=CC=N3)C(Cl)(Cl)Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1459": {"pro_comp_id": 986, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "986_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCOC(=O)NC(NC3=NC=CC=N3)C(Cl)(Cl)Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1460": {"pro_comp_id": 987, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "987_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCOC(=O)NC(NC3=NC=CC=N3)C(Cl)(Cl)Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1461": {"pro_comp_id": 988, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "988_protac.mol2", "smiles": "O=C(CCOCCOCCC(=O)NCCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC(=O)NC(NC1=NC=CC=N1)C(Cl)(Cl)Cl", "label": -1}, "1462": {"pro_comp_id": 989, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "989_protac.mol2", "smiles": "O=C(CCOCCOCCOCCC(=O)NCCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC(=O)NC(NC1=NC=CC=N1)C(Cl)(Cl)Cl", "label": -1}, "1463": {"pro_comp_id": 990, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "990_protac.mol2", "smiles": "O=C(CCOCCOCCOCCOCCOCCC(=O)NCCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC(=O)NC(NC1=NC=CC=N1)C(Cl)(Cl)Cl", "label": -1}, "1464": {"pro_comp_id": 991, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "991_protac.mol2", "smiles": "O=C(CCOCCOCCOCCC(=O)NCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC(=O)NC(NC1=NC=CC=N1)C(Cl)(Cl)Cl", "label": -1}, "1465": {"pro_comp_id": 992, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "992_protac.mol2", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCC(=O)NCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC(=O)NC(NC1=NC=CC=N1)C(Cl)(Cl)Cl", "label": -1}, "1466": {"pro_comp_id": 993, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "993_protac.mol2", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC(=O)NC(NC1=NC=CC=N1)C(Cl)(Cl)Cl", "label": -1}, "1467": {"pro_comp_id": 994, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "994_protac.mol2", "smiles": "O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC(=O)NC(NC1=NC=CC=N1)C(Cl)(Cl)Cl", "label": -1}, "1468": {"pro_comp_id": 995, "tar_path": "Cdc20_Q12834.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Cdc20_Q12834_109_lig_smina_out.mol2", "protac_path": "995_protac.mol2", "smiles": "O=C(CCOCCOCCOCCOCCOCCN1C=C(COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1)NCCCOC(=O)NC(NC1=NC=CC=N1)C(Cl)(Cl)Cl", "label": -1}, "1469": {"pro_comp_id": 996, "tar_path": "VHL_P40337.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VHL_P40337_110_lig_smina_out.mol2", "protac_path": "996_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1470": {"pro_comp_id": 997, "tar_path": "VHL_P40337.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VHL_P40337_110_lig_smina_out.mol2", "protac_path": "997_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1471": {"pro_comp_id": 998, "tar_path": "VHL_P40337.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VHL_P40337_110_lig_smina_out.mol2", "protac_path": "998_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C(C)(C)C)C=C2)SC=N1", "label": 1}, "1472": {"pro_comp_id": 999, "tar_path": "VHL_P40337.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VHL_P40337_110_lig_smina_out.mol2", "protac_path": "999_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1OCCOCCOCCOCCOCCOC1=CC(C2=C(C)N=CS2)=CC=C1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C)C(C)(C)C", "label": -1}, "1473": {"pro_comp_id": 1000, "tar_path": "VHL_P40337.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_13_lig_smina_out.mol2", "war_path": "VHL_P40337_111_lig_smina_out.mol2", "protac_path": "1000_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)C(OCCOCCOCCOCCOCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)=C2)SC=N1", "label": -1}, "1474": {"pro_comp_id": 1001, "tar_path": "VHL_P40337.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VHL_P40337_110_lig_smina_out.mol2", "protac_path": "1001_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1OCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)C(C)(C)C", "label": -1}, "1475": {"pro_comp_id": 1002, "tar_path": "VHL_P40337.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VHL_P40337_111_lig_smina_out.mol2", "protac_path": "1002_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1476": {"pro_comp_id": 1003, "tar_path": "TRKC_Q16288.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKC_Q16288_112_lig_smina_out.mol2", "protac_path": "1003_protac.mol2", "smiles": "CC[C@H](C)[C@H](N)C1=CN([C@@H](CC2=CC=C(O)C=C2)C(=O)N2CCN(C3=NC(NCCOCCOCCOCC4=CN(CCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)=NC(N4CCN(C(=O)[C@H](CC5=CC=C(O)C=C5)N5C=C([C@@H](N)[C@@H](C)CC)N=N5)CC4)=N3)CC2)N=N1", "label": 0}, "1477": {"pro_comp_id": 1004, "tar_path": "TRKC_Q16288.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_46_lig_smina_out.mol2", "war_path": "TRKC_Q16288_112_lig_smina_out.mol2", "protac_path": "1004_protac.mol2", "smiles": "CC[C@H](C)[C@H](N)C1=CN([C@@H](CC2=CC=C(O)C=C2)C(=O)N2CCN(C3=NC(NCCOCCOCCOCC4=CN(CCOCCOCCOCCNC(=O)CN5CCN(C(=O)N6C(C7=CC=C(OC)C=C7OC(C)C)=N[C@@H](C7=CC=C(Cl)C=C7)[C@H]6C6=CC=C(Cl)C=C6)CC5=O)N=N4)=NC(N4CCN(C(=O)[C@H](CC5=CC=C(O)C=C5)N5C=C([C@@H](N)[C@@H](C)CC)N=N5)CC4)=N3)CC2)N=N1", "label": -1}, "1478": {"pro_comp_id": 1005, "tar_path": "TRKC_Q16288.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_46_lig_smina_out.mol2", "war_path": "TRKC_Q16288_112_lig_smina_out.mol2", "protac_path": "1005_protac.mol2", "smiles": "CC[C@H](C)[C@H](N)C1=CN([C@@H](CC2=CC=C(O)C=C2)C(=O)N2CCN(C3=NC(NCCOCCOCCOCC4=CN(CCOCCOCCOCCOCCOCCNC(=O)CN5CCN(C(=O)N6C(C7=CC=C(OC)C=C7OC(C)C)=N[C@@H](C7=CC=C(Cl)C=C7)[C@H]6C6=CC=C(Cl)C=C6)CC5=O)N=N4)=NC(N4CCN(C(=O)[C@H](CC5=CC=C(O)C=C5)N5C=C([C@@H](N)[C@@H](C)CC)N=N5)CC4)=N3)CC2)N=N1", "label": -1}, "1480": {"pro_comp_id": 1007, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1007_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCN4C=C(CCCCN(CC5=CC=C(C(=O)NO)C=C5)C(=O)NC5=CC=CC=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "1481": {"pro_comp_id": 1008, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1008_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCN4C=C(CCCCN(CC5=CC=C(C(=O)NO)C=C5)C(=O)NC5=CC=CC=C5)N=N4)=C3C2=O)C(=O)N1", "label": 1}, "1482": {"pro_comp_id": 1009, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1009_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCN4C=C(CCCCN(CC5=CC=C(C(=O)NO)C=C5)C(=O)NC5=CC=CC=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "1483": {"pro_comp_id": 1010, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1010_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCN4C=C(CCCCN(CC5=CC=C(C(=O)NO)C=C5)C(=O)NC5=CC=CC=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "1484": {"pro_comp_id": 1011, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "1011_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": 1}, "1485": {"pro_comp_id": 1012, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "1012_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": 1}, "1486": {"pro_comp_id": 1013, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "1013_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": 0}, "1487": {"pro_comp_id": 1014, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "1014_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": 1}, "1488": {"pro_comp_id": 1015, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_44_lig_smina_out.mol2", "protac_path": "1015_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": 0}, "1489": {"pro_comp_id": 1016, "tar_path": "CRBN_Q96SW2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CRBN_Q96SW2_23_lig_smina_out.mol2", "protac_path": "1016_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C(C)(C)C)C=C2)SC=N1", "label": 0}, "1507": {"pro_comp_id": 1034, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1034_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC2=CC=CC=C2)C=C1)C1=CC=CC=C1", "label": -1}, "1508": {"pro_comp_id": 1035, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1035_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC2=CC=CC=C2)C=C1)C1=CC=CC=C1", "label": -1}, "1509": {"pro_comp_id": 1036, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1036_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC2=CC=CC=C2)C=C1)C1=CC=CC=C1", "label": -1}, "1510": {"pro_comp_id": 1037, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_48_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1037_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOC2=CC=CC(C(=O)C3=CSC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)=N3)=C2)C=C1)C1=CC=CC=C1", "label": -1}, "1511": {"pro_comp_id": 1038, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_48_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1038_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCOC2=CC=CC(C(=O)C3=CSC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)=N3)=C2)C=C1)C1=CC=CC=C1", "label": 1}, "1512": {"pro_comp_id": 1038, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_48_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1038_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCOC2=CC=CC(C(=O)C3=CSC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)=N3)=C2)C=C1)C1=CC=CC=C1", "label": 1}, "1513": {"pro_comp_id": 1039, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_48_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1039_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCOCCOC2=CC=CC(C(=O)C3=CSC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)=N3)=C2)C=C1)C1=CC=CC=C1", "label": -1}, "1514": {"pro_comp_id": 1040, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_48_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1040_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)=C2)=CS1)C1CCCCC1", "label": -1}, "1515": {"pro_comp_id": 1040, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1040_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)=C2)=CS1)C1CCCCC1", "label": -1}, "1517": {"pro_comp_id": 1042, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1042_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC2=CC=CC=C2)C=C1)C1=CC=CC=C1", "label": -1}, "1525": {"pro_comp_id": 1050, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1050_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)=C2)=CS1)C1CCCCC1", "label": -1}, "1526": {"pro_comp_id": 1051, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_54_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1051_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCNC(=O)C2=CC(C3=CN=CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)=C3)=CC=C2F)C=C1)C1=CC=CC=C1", "label": 0}, "1527": {"pro_comp_id": 1052, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_55_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1052_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCNC(=O)C2=CC=CC3=C2C=CN3C2=CN=CC([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)=C2)C=C1)C1=CC=CC=C1", "label": 1}, "1528": {"pro_comp_id": 1053, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_49_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1053_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCOC2=CC=CC(O[C@H]3C[C@@H](C(=O)N[C@@H]4CCCC5=CC=CC=C54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)=C2)C=C1)C1=CC=CC=C1", "label": 1}, "1529": {"pro_comp_id": 1054, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_49_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1054_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCOC2=CC=C(O[C@H]3C[C@@H](C(=O)N[C@@H]4CCCC5=CC=CC=C54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)C=C2)C=C1)C1=CC=CC=C1", "label": 1}, "1530": {"pro_comp_id": 1055, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_51_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1055_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCOC2=CC=CC(CCN3C[C@@H]4CC[C@H]3[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)C4)=C2)C=C1)C1=CC=CC=C1", "label": 0}, "1531": {"pro_comp_id": 1056, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_49_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1056_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCOC2=CC=CC=C2O[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC4=CC=CC=C43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)C2)C=C1)C1=CC=CC=C1", "label": 1}, "1532": {"pro_comp_id": 1057, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_51_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1057_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCOC2=CC=C(CCN3C[C@@H]4CC[C@H]3[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)C4)C=C2)C=C1)C1=CC=CC=C1", "label": 0}, "1533": {"pro_comp_id": 1058, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_57_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1058_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCOC2=CC=CC(C(=O)C3=CN=CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)=C3)=C2)C=C1)C1=CC=CC=C1", "label": 1}, "1534": {"pro_comp_id": 1059, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_53_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1059_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCOCC(=O)N2CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC4=C(C5=CC=CC=C5)N=CC=C4S3)CC2)C=C1)C1=CC=CC=C1", "label": 1}, "1535": {"pro_comp_id": 1060, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_56_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1060_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)NC2=C(C3=CC=CC=C3)N=NS2)C=C1)C1=CC=CC=C1", "label": 1}, "1536": {"pro_comp_id": 1061, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_50_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1061_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCOC2=CC=CC(O[C@@H]3C[C@@H](C(=O)N[C@@H]4CCCC5=CC=CC=C54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)=C2)C=C1)C1=CC=CC=C1", "label": 0}, "1537": {"pro_comp_id": 1062, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_52_lig_smina_out.mol2", "war_path": "ER_P03372_7_lig_smina_out.mol2", "protac_path": "1062_protac.mol2", "smiles": "CC/C(=C(\\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)COCCOCCOCCOC2=CC=C(O[C@H]3C[C@@H](C4=NC(C5=CC=C(F)C6=CC=CC=C56)=CS4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)C=C2)C=C1)C1=CC=CC=C1", "label": 0}, "1538": {"pro_comp_id": 1063, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "AR_P10275_117_lig_smina_out.mol2", "protac_path": "1063_protac.mol2", "smiles": "CC1=C(C#N)C(C2=CC=C(C#N)C=C2)=C(C)N1CC1=CC=C(C(=O)NCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC2=CC=CC=C2)C=C1", "label": 0}, "1539": {"pro_comp_id": 1064, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "AR_P10275_13_lig_smina_out.mol2", "protac_path": "1064_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCOCCOCCOCCNC(=O)C1=CC=C(S(=O)(=O)CC(C)(O)C(=O)NC2=CC=C(C#N)C(C(F)(F)F)=C2)C=C1", "label": 0}, "1540": {"pro_comp_id": 1065, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "AR_P10275_118_lig_smina_out.mol2", "protac_path": "1065_protac.mol2", "smiles": "CC1=NN(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(C)=C1CC1=CC=C(C(=O)NCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC2=CC=CC=C2)C=C1", "label": 0}, "1541": {"pro_comp_id": 1066, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "AR_P10275_119_lig_smina_out.mol2", "protac_path": "1066_protac.mol2", "smiles": "CC1=NN(C2=CC=C(C#N)C(Cl)=C2)C(C)=C1CCC1=CC=C(C(=O)NCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC2=CC=CC=C2)C=C1", "label": 0}, "1542": {"pro_comp_id": 1067, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "AR_P10275_120_lig_smina_out.mol2", "protac_path": "1067_protac.mol2", "smiles": "CC1=NN(C2=CC=C(C#N)C=C2Cl)C(C)=C1CC1=CC=C(C(=O)NCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC2=CC=CC=C2)C=C1", "label": 0}, "1544": {"pro_comp_id": 1069, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "AR_P10275_117_lig_smina_out.mol2", "protac_path": "1069_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCCNC(=O)C3=CC=C(CN4C(C)=C(C#N)C(C5=CC=C(C#N)C=C5)=C4C)C=C3)=C2)=CS1)C1CCCCC1", "label": -1}, "1545": {"pro_comp_id": 1070, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "AR_P10275_117_lig_smina_out.mol2", "protac_path": "1070_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCCOCC#CC3=CC=C(CN4C(C)=C(C#N)C(C5=CC=C(C#N)C=C5)=C4C)C=C3)=C2)=CS1)C1CCCCC1", "label": -1}, "1546": {"pro_comp_id": 1071, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "AR_P10275_117_lig_smina_out.mol2", "protac_path": "1071_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCCOCCCC3=CC=C(CN4C(C)=C(C#N)C(C5=CC=C(C#N)C=C5)=C4C)C=C3)=C2)=CS1)C1CCCCC1", "label": -1}, "1547": {"pro_comp_id": 1072, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "AR_P10275_117_lig_smina_out.mol2", "protac_path": "1072_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCCOCCOC3=CC=C(CN4C(C)=C(C#N)C(C5=CC=C(C#N)C=C5)=C4C)C=C3)=C2)=CS1)C1CCCCC1", "label": -1}, "1548": {"pro_comp_id": 1073, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "AR_P10275_117_lig_smina_out.mol2", "protac_path": "1073_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCCOCCOC3=CC=CC(CN4C(C)=C(C#N)C(C5=CC=C(C#N)C=C5)=C4C)=C3)=C2)=CS1)C1CCCCC1", "label": -1}, "1549": {"pro_comp_id": 1074, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "AR_P10275_117_lig_smina_out.mol2", "protac_path": "1074_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCCOC3=CC=C(CN4C(C)=C(C#N)C(C5=CC=C(C#N)C=C5)=C4C)C=C3)=C2)=CS1)C1CCCCC1", "label": -1}, "1550": {"pro_comp_id": 1075, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "AR_P10275_117_lig_smina_out.mol2", "protac_path": "1075_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCCOCCOCCOC3=CC=C(CN4C(C)=C(C#N)C(C5=CC=C(C#N)C=C5)=C4C)C=C3)=C2)=CS1)C1CCCCC1", "label": -1}, "1551": {"pro_comp_id": 1076, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "AR_P10275_117_lig_smina_out.mol2", "protac_path": "1076_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCCOCCOC3=CC=CC=C3CN3C(C)=C(C#N)C(C4=CC=C(C#N)C=C4)=C3C)=C2)=CS1)C1CCCCC1", "label": -1}, "1552": {"pro_comp_id": 1077, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "AR_P10275_117_lig_smina_out.mol2", "protac_path": "1077_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOC3=CC=C(OCCOC4=CC=C(CN5C(C)=C(C#N)C(C6=CC=C(C#N)C=C6)=C5C)C=C4)C=C3)=C2)=CS1)C1CCCCC1", "label": 0}, "1553": {"pro_comp_id": 1078, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "AR_P10275_117_lig_smina_out.mol2", "protac_path": "1078_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOC3=CC=CC(OCCOC4=CC=C(CN5C(C)=C(C#N)C(C6=CC=C(C#N)C=C6)=C5C)C=C4)=C3)=C2)=CS1)C1CCCCC1", "label": 0}, "1554": {"pro_comp_id": 1079, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "AR_P10275_117_lig_smina_out.mol2", "protac_path": "1079_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOC3=CC=CC=C3OCCOC3=CC=C(CN4C(C)=C(C#N)C(C5=CC=C(C#N)C=C5)=C4C)C=C3)=C2)=CS1)C1CCCCC1", "label": 0}, "1555": {"pro_comp_id": 1080, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "1080_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C=C4)C=C23)=C1F", "label": -1}, "1556": {"pro_comp_id": 1081, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1081_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": 0}, "1557": {"pro_comp_id": 1081, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1081_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": -1}, "1558": {"pro_comp_id": 1082, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "1082_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C=C4)C=C23)=C1F", "label": -1}, "1559": {"pro_comp_id": 1083, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "1083_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C=C4)C=C23)=C1F", "label": -1}, "1560": {"pro_comp_id": 1084, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "1084_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCOCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C=C4)C=C23)=C1F", "label": -1}, "1561": {"pro_comp_id": 1085, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "1085_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCCCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C=C4)C=C23)=C1F", "label": -1}, "1562": {"pro_comp_id": 1086, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "1086_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCCCCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C=C4)C=C23)=C1F", "label": -1}, "1563": {"pro_comp_id": 1087, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "1087_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCOCCOCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C=C4)C=C23)=C1F", "label": -1}, "1564": {"pro_comp_id": 1088, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "1088_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCOCCOCCOCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C=C4)C=C23)=C1F", "label": -1}, "1565": {"pro_comp_id": 1089, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "1089_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCOCCOCCOCCOCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C=C4)C=C23)=C1F", "label": -1}, "1566": {"pro_comp_id": 1090, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "1090_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCOCCOCCOCCOCCOCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C=C4)C=C23)=C1F", "label": -1}, "1567": {"pro_comp_id": 1091, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1091_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": -1}, "1568": {"pro_comp_id": 1092, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1092_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": -1}, "1569": {"pro_comp_id": 1093, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1093_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": -1}, "1570": {"pro_comp_id": 1094, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1094_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": -1}, "1571": {"pro_comp_id": 1095, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1095_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": -1}, "1572": {"pro_comp_id": 1096, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1096_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": -1}, "1573": {"pro_comp_id": 1097, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1097_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": -1}, "1574": {"pro_comp_id": 1098, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1098_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": 1}, "1575": {"pro_comp_id": 1098, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1098_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": -1}, "1576": {"pro_comp_id": 1099, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1099_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": 1}, "1577": {"pro_comp_id": 1099, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1099_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": -1}, "1578": {"pro_comp_id": 1100, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "1100_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "1579": {"pro_comp_id": 1101, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "1101_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "1580": {"pro_comp_id": 1102, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "1102_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "1581": {"pro_comp_id": 1103, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1103_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)=CC=C32)=C1F", "label": -1}, "1582": {"pro_comp_id": 1104, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1104_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)=CC=C32)=C1F", "label": -1}, "1583": {"pro_comp_id": 1105, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1105_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)=CC=C32)=C1F", "label": -1}, "1584": {"pro_comp_id": 1106, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1106_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)=CC=C32)=C1F", "label": -1}, "1585": {"pro_comp_id": 1106, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1106_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)=CC=C32)=C1F", "label": 0}, "1586": {"pro_comp_id": 1107, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "1107_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)=CC=C32)=C1F", "label": -1}, "1587": {"pro_comp_id": 1108, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1108_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1588": {"pro_comp_id": 1109, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1109_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCC3=CN(CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1589": {"pro_comp_id": 1110, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1110_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCCC3=CN(CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1590": {"pro_comp_id": 1111, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1111_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1591": {"pro_comp_id": 1112, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1112_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1592": {"pro_comp_id": 1113, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1113_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1593": {"pro_comp_id": 1114, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1114_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1594": {"pro_comp_id": 1115, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1115_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1595": {"pro_comp_id": 1116, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1116_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1596": {"pro_comp_id": 1117, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1117_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1597": {"pro_comp_id": 1118, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1118_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1598": {"pro_comp_id": 1119, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1119_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1599": {"pro_comp_id": 1120, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1120_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1600": {"pro_comp_id": 1121, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1121_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1601": {"pro_comp_id": 1122, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1122_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCCC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1602": {"pro_comp_id": 1123, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1123_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCC3=CN(CCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": -1}, "1603": {"pro_comp_id": 1124, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1124_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1604": {"pro_comp_id": 1125, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1125_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1605": {"pro_comp_id": 1126, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1126_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCC3=CN(CCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1606": {"pro_comp_id": 1127, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1127_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCCC3=CN(CCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1607": {"pro_comp_id": 1128, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1128_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCCCC3=CN(CCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1608": {"pro_comp_id": 1129, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1129_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCCCCC3=CN(CCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1609": {"pro_comp_id": 1130, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1130_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCOCCOCCOCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1610": {"pro_comp_id": 1131, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1131_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCC3=CN(CCOCCOCCOCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1611": {"pro_comp_id": 1132, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1132_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCCC3=CN(CCOCCOCCOCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1612": {"pro_comp_id": 1133, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1133_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCOCCOCCOCCOCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1613": {"pro_comp_id": 1134, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1134_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCC3=CN(CCOCCOCCOCCOCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1614": {"pro_comp_id": 1135, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1135_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCCCC3=CN(CCOCCOCCOCCOCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1615": {"pro_comp_id": 1136, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1136_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCOCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1616": {"pro_comp_id": 1137, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1137_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCCOCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1617": {"pro_comp_id": 1138, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1138_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCCCOCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1618": {"pro_comp_id": 1139, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1139_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCCCCOCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1619": {"pro_comp_id": 1140, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1140_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCCCCCOCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1620": {"pro_comp_id": 1141, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1141_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCCCCCCOCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1621": {"pro_comp_id": 1142, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1142_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCOCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1622": {"pro_comp_id": 1143, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1143_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCCOCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1623": {"pro_comp_id": 1144, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1144_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCCCOCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1624": {"pro_comp_id": 1145, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1145_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCCCCOCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1625": {"pro_comp_id": 1146, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1146_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCCCCCOCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1626": {"pro_comp_id": 1147, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HMGCR_P04035_123_lig_smina_out.mol2", "protac_path": "1147_protac.mol2", "smiles": "CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC(OCCCC3=CN(CCCCCCCOCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)=C(C2=CC=C(F)C=C2)N1CC[C@@H](O)C[C@@H](O)CC(=O)O", "label": 0}, "1627": {"pro_comp_id": 1148, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1148_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1628": {"pro_comp_id": 1148, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1148_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1629": {"pro_comp_id": 1149, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1149_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1630": {"pro_comp_id": 1149, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1149_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1631": {"pro_comp_id": 1150, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1150_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1632": {"pro_comp_id": 1150, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1150_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1633": {"pro_comp_id": 1151, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1151_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "1634": {"pro_comp_id": 1151, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1151_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "1635": {"pro_comp_id": 1152, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1152_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "1636": {"pro_comp_id": 1152, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1152_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "1637": {"pro_comp_id": 1153, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1153_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 1}, "1638": {"pro_comp_id": 1153, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1153_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 1}, "1639": {"pro_comp_id": 1154, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1154_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCN2C=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": 1}, "1640": {"pro_comp_id": 1155, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1155_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCN2C=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": 1}, "1641": {"pro_comp_id": 1156, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1156_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCN2C=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": 1}, "1642": {"pro_comp_id": 1157, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1157_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCN2C=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": 1}, "1643": {"pro_comp_id": 1157, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1157_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCN2C=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": 1}, "1644": {"pro_comp_id": 1158, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1158_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCCN2C=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": 0}, "1645": {"pro_comp_id": 1159, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1159_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCN2C=C(CCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": 1}, "1646": {"pro_comp_id": 1160, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1160_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCN2C=C(CCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": 1}, "1647": {"pro_comp_id": 1161, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1161_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCN2C=C(CCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": 0}, "1648": {"pro_comp_id": 1162, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1162_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCN2C=C(CCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": 1}, "1649": {"pro_comp_id": 1163, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1163_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCN2C=C(CCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": 0}, "1650": {"pro_comp_id": 1164, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1164_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCN2C=C(CCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": 0}, "1651": {"pro_comp_id": 1165, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1165_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCN2C=C(CNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1", "label": 1}, "1652": {"pro_comp_id": 1166, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1166_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCN2C=C(CNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1", "label": 1}, "1653": {"pro_comp_id": 1167, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1167_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCN2C=C(CNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1", "label": 1}, "1654": {"pro_comp_id": 1168, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1168_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCN2C=C(CNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1", "label": 1}, "1655": {"pro_comp_id": 1169, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1169_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCCN2C=C(CNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1", "label": 1}, "1656": {"pro_comp_id": 1170, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1170_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCN2C=C(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1", "label": 1}, "1657": {"pro_comp_id": 1171, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1171_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCN2C=C(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1", "label": 1}, "1658": {"pro_comp_id": 1172, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1172_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCN2C=C(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": -1}, "1659": {"pro_comp_id": 1173, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1173_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCN2C=C(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": -1}, "1660": {"pro_comp_id": 1174, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1174_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCN2C=C(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": -1}, "1661": {"pro_comp_id": 1175, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1175_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCN2C=C(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": -1}, "1662": {"pro_comp_id": 1176, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1176_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCCN2C=C(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": -1}, "1663": {"pro_comp_id": 1177, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1177_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCCCN2C=C(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": -1}, "1664": {"pro_comp_id": 1178, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1178_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCCCCN2C=C(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": -1}, "1665": {"pro_comp_id": 1179, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1179_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCCCCCN2C=C(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": -1}, "1666": {"pro_comp_id": 1180, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1180_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCCCCCCN2C=C(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": -1}, "1667": {"pro_comp_id": 1181, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1181_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCCCCCCCN2C=C(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": 1}, "1668": {"pro_comp_id": 1182, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1182_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCCCCCCCCN2C=C(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": 1}, "1669": {"pro_comp_id": 1183, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1183_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCN2C=C(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": -1}, "1670": {"pro_comp_id": 1184, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1184_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCN2C=C(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": -1}, "1671": {"pro_comp_id": 1185, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1185_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCOCCN2C=C(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": -1}, "1672": {"pro_comp_id": 1186, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1186_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCOCCOCCN2C=C(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1", "label": -1}, "1673": {"pro_comp_id": 1187, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1187_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=C2SC(C(=N)NC2CCS(=O)(=O)CC2)=C3)=CC=C1OCC(=O)NCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1674": {"pro_comp_id": 1188, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1188_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=C2SC(C(=N)NC2CCS(=O)(=O)CC2)=C3)=CC=C1OCC(=O)NCCCCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1675": {"pro_comp_id": 1189, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1189_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=C2SC(C(=N)NC2CCS(=O)(=O)CC2)=C3)=CC=C1OCC(=O)NCCCOCCOCCOCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1676": {"pro_comp_id": 1190, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1190_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=C2SC(C(=N)NC2CCS(=O)(=O)CC2)=C3)=CC=C1OCC(=O)NCCCCCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1677": {"pro_comp_id": 1191, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1191_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=C2SC(C(=N)NC2CCS(=O)(=O)CC2)=C3)=CC=C1OCC(=O)N1CCC(C2CCN(C(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "1678": {"pro_comp_id": 1192, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1192_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=C2SC(C(=N)NC2CCS(=O)(=O)CC2)=C3)=CC=C1OCC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "1679": {"pro_comp_id": 1193, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1193_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=C2SC(C(=N)NC2CCS(=O)(=O)CC2)=C3)=CC=C1OCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "1680": {"pro_comp_id": 1194, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1194_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=C2SC(C(=N)NC2CCS(=O)(=O)CC2)=C3)=CC=C1OCC(=O)NCCCCCCCCNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "1681": {"pro_comp_id": 1195, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1195_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=C2SC(C(=N)NC2CCS(=O)(=O)CC2)=C3)=CC=C1OCC(=O)NCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1682": {"pro_comp_id": 1196, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_125_lig_smina_out.mol2", "protac_path": "1196_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=C2SC(C(=N)NC2CCS(=O)(=O)CC2)=C3)=CC=C1OCC(=O)NCCCCCCCCNC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1683": {"pro_comp_id": 1196, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_125_lig_smina_out.mol2", "protac_path": "1196_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=C2SC(C(=N)NC2CCS(=O)(=O)CC2)=C3)=CC=C1OCC(=O)NCCCCCCCCNC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1684": {"pro_comp_id": 1196, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1196_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=C2SC(C(=N)NC2CCS(=O)(=O)CC2)=C3)=CC=C1OCC(=O)NCCCCCCCCNC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1685": {"pro_comp_id": 1197, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1197_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN(C)CC(=O)NCCCCCCNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "1686": {"pro_comp_id": 1198, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1198_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN(C)CC(=O)NCCCCCCCCNC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1687": {"pro_comp_id": 1199, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1199_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN(C)CC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "1688": {"pro_comp_id": 1200, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1200_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN(C)CC(=O)NCCCCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1689": {"pro_comp_id": 1201, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1201_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN(C)CC(=O)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1690": {"pro_comp_id": 1201, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1201_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN(C)CC(=O)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1691": {"pro_comp_id": 1201, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "1201_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN(C)CC(=O)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1692": {"pro_comp_id": 1202, "tar_path": "Htt_P42858.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "Htt_P42858_126_lig_smina_out.mol2", "protac_path": "1202_protac.mol2", "smiles": "CC1=CC=C2N=C(C3=CC=C(NCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC4=CC=CC=C4)C=C3)SC2=C1", "label": -1}, "1693": {"pro_comp_id": 1203, "tar_path": "Htt_P42858.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "Htt_P42858_127_lig_smina_out.mol2", "protac_path": "1203_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCOCCOCCOC1=CC=C2N=C(/N=N/C3=CC=C(N(C)C)C=C3)SC2=C1", "label": -1}, "1694": {"pro_comp_id": 1204, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_128_lig_smina_out.mol2", "protac_path": "1204_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1695": {"pro_comp_id": 1205, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_128_lig_smina_out.mol2", "protac_path": "1205_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1696": {"pro_comp_id": 1206, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_128_lig_smina_out.mol2", "protac_path": "1206_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCOCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1697": {"pro_comp_id": 1207, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_128_lig_smina_out.mol2", "protac_path": "1207_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1698": {"pro_comp_id": 1208, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_128_lig_smina_out.mol2", "protac_path": "1208_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1699": {"pro_comp_id": 1209, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_128_lig_smina_out.mol2", "protac_path": "1209_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1700": {"pro_comp_id": 1210, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1701": {"pro_comp_id": 1210, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1702": {"pro_comp_id": 1210, "tar_path": "CDK5_Q00535.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK5_Q00535_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1703": {"pro_comp_id": 1210, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1704": {"pro_comp_id": 1210, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1705": {"pro_comp_id": 1210, "tar_path": "CDK1_P06493.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK1_P06493_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1706": {"pro_comp_id": 1210, "tar_path": "MAPK8_P45983.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPK8_P45983_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1707": {"pro_comp_id": 1210, "tar_path": "MAPK9_P45984.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPK9_P45984_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1708": {"pro_comp_id": 1210, "tar_path": "CDK7_P50613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK7_P50613_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1709": {"pro_comp_id": 1210, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1710": {"pro_comp_id": 1210, "tar_path": "MAPK10_P53779.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPK10_P53779_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1711": {"pro_comp_id": 1210, "tar_path": "CDK16_Q00536.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK16_Q00536_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1712": {"pro_comp_id": 1210, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK17_Q00537_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1713": {"pro_comp_id": 1210, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1714": {"pro_comp_id": 1210, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_128_lig_smina_out.mol2", "protac_path": "1210_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2CCN(S(=O)(=O)CCNC(=O)CCCCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=NC=C1Br", "label": -1}, "1715": {"pro_comp_id": 1211, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1716": {"pro_comp_id": 1211, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1717": {"pro_comp_id": 1211, "tar_path": "NUAK1_O60285.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NUAK1_O60285_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1718": {"pro_comp_id": 1211, "tar_path": "CDK1_P06493.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK1_P06493_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1719": {"pro_comp_id": 1211, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FER_P16591_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1720": {"pro_comp_id": 1211, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TTK_P33981_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1721": {"pro_comp_id": 1211, "tar_path": "MAPK8_P45983.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAPK8_P45983_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1722": {"pro_comp_id": 1211, "tar_path": "MAPK9_P45984.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAPK9_P45984_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1723": {"pro_comp_id": 1211, "tar_path": "CLK1_P49759.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CLK1_P49759_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1724": {"pro_comp_id": 1211, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1725": {"pro_comp_id": 1211, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1726": {"pro_comp_id": 1211, "tar_path": "CDK7_P50613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK7_P50613_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1727": {"pro_comp_id": 1211, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1728": {"pro_comp_id": 1211, "tar_path": "RPS6KA3_P51812.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA3_P51812_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1729": {"pro_comp_id": 1211, "tar_path": "PRKAA2_P54646.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PRKAA2_P54646_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1730": {"pro_comp_id": 1211, "tar_path": "CDK5_Q00535.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK5_Q00535_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1731": {"pro_comp_id": 1211, "tar_path": "CDK16_Q00536.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK16_Q00536_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1732": {"pro_comp_id": 1211, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK17_Q00537_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1733": {"pro_comp_id": 1211, "tar_path": "PRKAA1_Q13131.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PRKAA1_Q13131_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1734": {"pro_comp_id": 1211, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1735": {"pro_comp_id": 1211, "tar_path": "STK38_Q15208.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK38_Q15208_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1736": {"pro_comp_id": 1211, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1737": {"pro_comp_id": 1211, "tar_path": "MAP3K11_Q16584.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K11_Q16584_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1738": {"pro_comp_id": 1211, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1739": {"pro_comp_id": 1211, "tar_path": "AURKB_Q96GD4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKB_Q96GD4_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1740": {"pro_comp_id": 1211, "tar_path": "STK33_Q9BYT3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK33_Q9BYT3_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1741": {"pro_comp_id": 1211, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1742": {"pro_comp_id": 1211, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_129_lig_smina_out.mol2", "protac_path": "1211_protac.mol2", "smiles": "NC(=O)C1=C(F)C=CC=C1NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br", "label": -1}, "1743": {"pro_comp_id": 1212, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_130_lig_smina_out.mol2", "protac_path": "1212_protac.mol2", "smiles": "CC1=CC(S(=O)(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(Br)C(NC2=CC=CC(F)=C2C(N)=O)=N1", "label": -1}, "1744": {"pro_comp_id": 1212, "tar_path": "CDK5_Q00535.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK5_Q00535_130_lig_smina_out.mol2", "protac_path": "1212_protac.mol2", "smiles": "CC1=CC(S(=O)(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(Br)C(NC2=CC=CC(F)=C2C(N)=O)=N1", "label": -1}, "1745": {"pro_comp_id": 1212, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_130_lig_smina_out.mol2", "protac_path": "1212_protac.mol2", "smiles": "CC1=CC(S(=O)(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(Br)C(NC2=CC=CC(F)=C2C(N)=O)=N1", "label": -1}, "1746": {"pro_comp_id": 1212, "tar_path": "CDK1_P06493.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK1_P06493_130_lig_smina_out.mol2", "protac_path": "1212_protac.mol2", "smiles": "CC1=CC(S(=O)(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(Br)C(NC2=CC=CC(F)=C2C(N)=O)=N1", "label": -1}, "1747": {"pro_comp_id": 1212, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TTK_P33981_130_lig_smina_out.mol2", "protac_path": "1212_protac.mol2", "smiles": "CC1=CC(S(=O)(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(Br)C(NC2=CC=CC(F)=C2C(N)=O)=N1", "label": -1}, "1748": {"pro_comp_id": 1212, "tar_path": "MAPK8_P45983.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAPK8_P45983_130_lig_smina_out.mol2", "protac_path": "1212_protac.mol2", "smiles": "CC1=CC(S(=O)(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(Br)C(NC2=CC=CC(F)=C2C(N)=O)=N1", "label": -1}, "1749": {"pro_comp_id": 1212, "tar_path": "MAPK9_P45984.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAPK9_P45984_130_lig_smina_out.mol2", "protac_path": "1212_protac.mol2", "smiles": "CC1=CC(S(=O)(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(Br)C(NC2=CC=CC(F)=C2C(N)=O)=N1", "label": -1}, "1750": {"pro_comp_id": 1212, "tar_path": "RPS6KA3_P51812.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA3_P51812_130_lig_smina_out.mol2", "protac_path": "1212_protac.mol2", "smiles": "CC1=CC(S(=O)(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(Br)C(NC2=CC=CC(F)=C2C(N)=O)=N1", "label": -1}, "1751": {"pro_comp_id": 1212, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_130_lig_smina_out.mol2", "protac_path": "1212_protac.mol2", "smiles": "CC1=CC(S(=O)(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(Br)C(NC2=CC=CC(F)=C2C(N)=O)=N1", "label": -1}, "1752": {"pro_comp_id": 1212, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_130_lig_smina_out.mol2", "protac_path": "1212_protac.mol2", "smiles": "CC1=CC(S(=O)(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(Br)C(NC2=CC=CC(F)=C2C(N)=O)=N1", "label": -1}, "1753": {"pro_comp_id": 1212, "tar_path": "AURKB_Q96GD4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKB_Q96GD4_130_lig_smina_out.mol2", "protac_path": "1212_protac.mol2", "smiles": "CC1=CC(S(=O)(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(Br)C(NC2=CC=CC(F)=C2C(N)=O)=N1", "label": -1}, "1754": {"pro_comp_id": 1212, "tar_path": "STK33_Q9BYT3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK33_Q9BYT3_130_lig_smina_out.mol2", "protac_path": "1212_protac.mol2", "smiles": "CC1=CC(S(=O)(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(Br)C(NC2=CC=CC(F)=C2C(N)=O)=N1", "label": -1}, "1755": {"pro_comp_id": 1213, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1756": {"pro_comp_id": 1213, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1757": {"pro_comp_id": 1213, "tar_path": "NUAK1_O60285.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NUAK1_O60285_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1758": {"pro_comp_id": 1213, "tar_path": "RPS6KA4_O75676.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA4_O75676_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1759": {"pro_comp_id": 1213, "tar_path": "CDK1_P06493.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK1_P06493_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1760": {"pro_comp_id": 1213, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FER_P16591_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1761": {"pro_comp_id": 1213, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1762": {"pro_comp_id": 1213, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TTK_P33981_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1763": {"pro_comp_id": 1213, "tar_path": "TEC_P42680.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TEC_P42680_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1764": {"pro_comp_id": 1213, "tar_path": "MAPK8_P45983.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAPK8_P45983_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1765": {"pro_comp_id": 1213, "tar_path": "MAPK9_P45984.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAPK9_P45984_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1766": {"pro_comp_id": 1213, "tar_path": "CLK1_P49759.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CLK1_P49759_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1767": {"pro_comp_id": 1213, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1768": {"pro_comp_id": 1213, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1769": {"pro_comp_id": 1213, "tar_path": "CDK7_P50613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK7_P50613_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1770": {"pro_comp_id": 1213, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1771": {"pro_comp_id": 1213, "tar_path": "RPS6KA3_P51812.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA3_P51812_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1772": {"pro_comp_id": 1213, "tar_path": "NEK3_P51956.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NEK3_P51956_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1773": {"pro_comp_id": 1213, "tar_path": "NEK4_P51957.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NEK4_P51957_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1774": {"pro_comp_id": 1213, "tar_path": "PRKAA2_P54646.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PRKAA2_P54646_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1775": {"pro_comp_id": 1213, "tar_path": "CDK5_Q00535.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK5_Q00535_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1776": {"pro_comp_id": 1213, "tar_path": "CDK16_Q00536.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK16_Q00536_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1777": {"pro_comp_id": 1213, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK17_Q00537_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1778": {"pro_comp_id": 1213, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1779": {"pro_comp_id": 1213, "tar_path": "PRKAA1_Q13131.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PRKAA1_Q13131_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1780": {"pro_comp_id": 1213, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1781": {"pro_comp_id": 1213, "tar_path": "STK38_Q15208.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK38_Q15208_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1782": {"pro_comp_id": 1213, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1783": {"pro_comp_id": 1213, "tar_path": "MAP3K11_Q16584.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K11_Q16584_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1784": {"pro_comp_id": 1213, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1785": {"pro_comp_id": 1213, "tar_path": "NEK9_Q8TD19.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NEK9_Q8TD19_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1786": {"pro_comp_id": 1213, "tar_path": "STK35_Q8TDR2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK35_Q8TDR2_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1787": {"pro_comp_id": 1213, "tar_path": "AURKB_Q96GD4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKB_Q96GD4_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1788": {"pro_comp_id": 1213, "tar_path": "NEK1_Q96PY6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NEK1_Q96PY6_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1789": {"pro_comp_id": 1213, "tar_path": "STK33_Q9BYT3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK33_Q9BYT3_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1790": {"pro_comp_id": 1213, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1791": {"pro_comp_id": 1213, "tar_path": "TBK1_Q9UHD2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TBK1_Q9UHD2_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1792": {"pro_comp_id": 1213, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_131_lig_smina_out.mol2", "protac_path": "1213_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Br)C(NC3=CC=CC(F)=C3C(N)=O)=N2)=CC=C1S(=O)(=O)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1793": {"pro_comp_id": 1214, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_132_lig_smina_out.mol2", "protac_path": "1214_protac.mol2", "smiles": "CCS(=O)(=O)NC1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=C(C(=O)NCC2=CN(CCOCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N2)[NH]3)=C1", "label": -1}, "1794": {"pro_comp_id": 1215, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_132_lig_smina_out.mol2", "protac_path": "1215_protac.mol2", "smiles": "CCS(=O)(=O)NC1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=C(C(=O)NCC2=CN(CCOCCOCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N2)[NH]3)=C1", "label": -1}, "1795": {"pro_comp_id": 1216, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_132_lig_smina_out.mol2", "protac_path": "1216_protac.mol2", "smiles": "CCS(=O)(=O)NC1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=C(C(=O)NCC2=CN(CCOCCOCCOCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N2)[NH]3)=C1", "label": -1}, "1796": {"pro_comp_id": 1217, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_132_lig_smina_out.mol2", "protac_path": "1217_protac.mol2", "smiles": "CCS(=O)(=O)NC1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=C(C(=O)NCC2=CN(CCOCCOCCOCCOCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N2)[NH]3)=C1", "label": -1}, "1797": {"pro_comp_id": 1218, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "1218_protac.mol2", "smiles": "C=CC(=O)NC1=CC(NC2=NC=CC(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(C)CCN(C)CCOCCOCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1798": {"pro_comp_id": 1219, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "1219_protac.mol2", "smiles": "C=CC(=O)NC1=CC(NC2=NC=CC(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(C)CCN(C)CCOCCOCCOCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1799": {"pro_comp_id": 1220, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "1220_protac.mol2", "smiles": "C=CC(=O)NC1=CC(NC2=NC=CC(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(C)CCN(C)CCOCCOCCOCCOCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": 0}, "1800": {"pro_comp_id": 1221, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_134_lig_smina_out.mol2", "protac_path": "1221_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCOCCOCCOCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "1801": {"pro_comp_id": 1221, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_134_lig_smina_out.mol2", "protac_path": "1221_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCOCCOCCOCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "1802": {"pro_comp_id": 1221, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_134_lig_smina_out.mol2", "protac_path": "1221_protac.mol2", "smiles": "CCN1N=C(C2CC2)C=C1NC1=NC(C(=O)NCCCOCCOCCOCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=C1C1=CC(OC)=C(C3=C(C)ON=C3C)C=C1[NH]2", "label": -1}, "1803": {"pro_comp_id": 1222, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_C481S_Q06187_135_lig_smina_out.mol2", "protac_path": "1222_protac.mol2", "smiles": "CC1=C(NC(=O)C2=CC=C(C(C)(C)C)C=C2)C=CC=C1C1=CN(C)C(=O)C(NC2=CC=C(C(=O)N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=N1", "label": -1}, "1804": {"pro_comp_id": 1222, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_C481S_Q06187_135_lig_smina_out.mol2", "protac_path": "1222_protac.mol2", "smiles": "CC1=C(NC(=O)C2=CC=C(C(C)(C)C)C=C2)C=CC=C1C1=CN(C)C(=O)C(NC2=CC=C(C(=O)N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=N1", "label": -1}, "1805": {"pro_comp_id": 1223, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_C481S_Q06187_135_lig_smina_out.mol2", "protac_path": "1223_protac.mol2", "smiles": "CC1=C(NC(=O)C2=CC=C(C(C)(C)C)C=C2)C=CC=C1C1=CN(C)C(=O)C(NC2=CC=C(C(=O)N3CCN(CCCCCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=N1", "label": -1}, "1806": {"pro_comp_id": 1223, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_C481S_Q06187_135_lig_smina_out.mol2", "protac_path": "1223_protac.mol2", "smiles": "CC1=C(NC(=O)C2=CC=C(C(C)(C)C)C=C2)C=CC=C1C1=CN(C)C(=O)C(NC2=CC=C(C(=O)N3CCN(CCCCCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=N1", "label": -1}, "1807": {"pro_comp_id": 1223, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_C481S_Q06187_135_lig_smina_out.mol2", "protac_path": "1223_protac.mol2", "smiles": "CC1=C(NC(=O)C2=CC=C(C(C)(C)C)C=C2)C=CC=C1C1=CN(C)C(=O)C(NC2=CC=C(C(=O)N3CCN(CCCCCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=N1", "label": -1}, "1808": {"pro_comp_id": 1224, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_C481S_Q06187_135_lig_smina_out.mol2", "protac_path": "1224_protac.mol2", "smiles": "CC1=C(NC(=O)C2=CC=C(C(C)(C)C)C=C2)C=CC=C1C1=CN(C)C(=O)C(NC2=CC=C(C(=O)N3CCN(CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=N1", "label": -1}, "1809": {"pro_comp_id": 1225, "tar_path": "SLC9A1_P19634.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SLC9A1_P19634_136_lig_smina_out.mol2", "protac_path": "1225_protac.mol2", "smiles": "CC1=CC(C2=CC=C(C(=O)NCCOCCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2N2CCC(C3=C(C)N=C[NH]3)CC2)=CC=C1F", "label": -1}, "1810": {"pro_comp_id": 1226, "tar_path": "SLC9A1_P19634.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SLC9A1_P19634_136_lig_smina_out.mol2", "protac_path": "1226_protac.mol2", "smiles": "CC1=CC(C2=CC=C(C(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2N2CCC(C3=C(C)N=C[NH]3)CC2)=CC=C1F", "label": -1}, "1815": {"pro_comp_id": 1227, "tar_path": "SLC9A1_P19634.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SLC9A1_P19634_136_lig_smina_out.mol2", "protac_path": "1227_protac.mol2", "smiles": "CC1=CC(C2=CC=C(C(=O)NCCOCCCOCCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2N2CCC(C3=C(C)N=C[NH]3)CC2)=CC=C1F", "label": -1}, "1816": {"pro_comp_id": 1228, "tar_path": "SLC9A1_P19634.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SLC9A1_P19634_136_lig_smina_out.mol2", "protac_path": "1228_protac.mol2", "smiles": "CC1=CC(C2=CC=C(C(=O)NCCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2N2CCC(C3=C(C)N=C[NH]3)CC2)=CC=C1F", "label": -1}, "1817": {"pro_comp_id": 1229, "tar_path": "SLC9A1_P19634.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SLC9A1_P19634_136_lig_smina_out.mol2", "protac_path": "1229_protac.mol2", "smiles": "CC1=CC(C2=CC=C(C(=O)NCCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2N2CCC(C3=C(C)N=C[NH]3)CC2)=CC=C1F", "label": -1}, "1818": {"pro_comp_id": 1230, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3_P36888_36_lig_smina_out.mol2", "protac_path": "1230_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CCOCCOCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": -1}, "1819": {"pro_comp_id": 1230, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GAK_O14976_36_lig_smina_out.mol2", "protac_path": "1230_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CCOCCOCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": -1}, "1820": {"pro_comp_id": 1230, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LCK_P06239_36_lig_smina_out.mol2", "protac_path": "1230_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CCOCCOCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": -1}, "1821": {"pro_comp_id": 1230, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Src_P12931_36_lig_smina_out.mol2", "protac_path": "1230_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CCOCCOCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": -1}, "1822": {"pro_comp_id": 1230, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FER_P16591_36_lig_smina_out.mol2", "protac_path": "1230_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CCOCCOCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": -1}, "1823": {"pro_comp_id": 1230, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BLK_P51451_36_lig_smina_out.mol2", "protac_path": "1230_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CCOCCOCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": -1}, "1824": {"pro_comp_id": 1230, "tar_path": "IRAK1_P51617.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK1_P51617_36_lig_smina_out.mol2", "protac_path": "1230_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CCOCCOCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": -1}, "1825": {"pro_comp_id": 1230, "tar_path": "CDK5_Q00535.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK5_Q00535_36_lig_smina_out.mol2", "protac_path": "1230_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CCOCCOCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": -1}, "1826": {"pro_comp_id": 1230, "tar_path": "MAP4K2_Q12851.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP4K2_Q12851_36_lig_smina_out.mol2", "protac_path": "1230_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CCOCCOCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": -1}, "1827": {"pro_comp_id": 1230, "tar_path": "RIPK1_Q13546.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RIPK1_Q13546_36_lig_smina_out.mol2", "protac_path": "1230_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CCOCCOCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": -1}, "1828": {"pro_comp_id": 1230, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_36_lig_smina_out.mol2", "protac_path": "1230_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CCOCCOCCNC(=O)CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": -1}, "1829": {"pro_comp_id": 1231, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3_P36888_36_lig_smina_out.mol2", "protac_path": "1231_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=CC=C34)C=C2)=NO1", "label": 0}, "1830": {"pro_comp_id": 1232, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3_P36888_36_lig_smina_out.mol2", "protac_path": "1232_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCOCCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=CC=C34)C=C2)=NO1", "label": -1}, "1831": {"pro_comp_id": 1233, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3_P36888_36_lig_smina_out.mol2", "protac_path": "1233_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(C(=O)CCC(=O)NCCCCNC(=O)COC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": 0}, "1832": {"pro_comp_id": 1234, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3_P36888_36_lig_smina_out.mol2", "protac_path": "1234_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(C(=O)CCC(=O)NCCCCCCCCNC(=O)COC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": 0}, "1833": {"pro_comp_id": 1235, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3_P36888_36_lig_smina_out.mol2", "protac_path": "1235_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(C(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": 0}, "1834": {"pro_comp_id": 1236, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3_P36888_36_lig_smina_out.mol2", "protac_path": "1236_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CC(=O)NCCCCNC(=O)COC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": 0}, "1835": {"pro_comp_id": 1237, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3_P36888_36_lig_smina_out.mol2", "protac_path": "1237_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CC(=O)NCCCCCCCCNC(=O)COC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": 0}, "1836": {"pro_comp_id": 1238, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3_P36888_36_lig_smina_out.mol2", "protac_path": "1238_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN4C(=N3)SC3=CC(OCCN5CCN(CC(=O)NCCCOCCOCCOCCCNC(=O)COC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=CC=C34)C=C2)=NO1", "label": 0}, "1837": {"pro_comp_id": 1239, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_471_lig_smina_out.mol2", "protac_path": "1239_protac.mol2", "smiles": "COC1=CC(NC2=C(C#N)C=NC3=CC(OCCCN4CCN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=C(OC)C=C23)=C(Cl)C=C1Cl", "label": -1}, "1838": {"pro_comp_id": 1240, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_137_lig_smina_out.mol2", "protac_path": "1240_protac.mol2", "smiles": "CN1C=C(C2=CC=CC(N3C=CC4=CC(C5CC5)=CC(F)=C4C3=O)=C2CO)C=C(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=N2)C1=O", "label": -1}, "1839": {"pro_comp_id": 1241, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "1241_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCNC(=O)CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "1840": {"pro_comp_id": 1242, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "1242_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "1841": {"pro_comp_id": 1243, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "1243_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "1842": {"pro_comp_id": 1244, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "1244_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "1843": {"pro_comp_id": 1244, "tar_path": "PAK4_O96013.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PAK4_O96013_138_lig_smina_out.mol2", "protac_path": "1244_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "1844": {"pro_comp_id": 1244, "tar_path": "PRKCI_P41743.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PRKCI_P41743_138_lig_smina_out.mol2", "protac_path": "1244_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "1845": {"pro_comp_id": 1244, "tar_path": "PDK1_Q15118.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDK1_Q15118_138_lig_smina_out.mol2", "protac_path": "1244_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "1846": {"pro_comp_id": 1244, "tar_path": "PDK2_Q15119.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDK2_Q15119_138_lig_smina_out.mol2", "protac_path": "1244_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "1847": {"pro_comp_id": 1244, "tar_path": "PDK3_Q15120.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDK3_Q15120_138_lig_smina_out.mol2", "protac_path": "1244_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "1848": {"pro_comp_id": 1244, "tar_path": "COQ8A_Q8NI60.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "COQ8A_Q8NI60_138_lig_smina_out.mol2", "protac_path": "1244_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "1849": {"pro_comp_id": 1244, "tar_path": "TBCK_Q8TEA7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TBCK_Q8TEA7_138_lig_smina_out.mol2", "protac_path": "1244_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "1850": {"pro_comp_id": 1244, "tar_path": "MKNK2_Q9HBH9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MKNK2_Q9HBH9_138_lig_smina_out.mol2", "protac_path": "1244_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "1851": {"pro_comp_id": 1245, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_139_lig_smina_out.mol2", "protac_path": "1245_protac.mol2", "smiles": "CC1=C(COC2=CC=C(CN3CCCCC3C(=O)NCCNC(=O)CCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Br)C=CC=C1C1=CC=CC=C1", "label": -1}, "1852": {"pro_comp_id": 1246, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_139_lig_smina_out.mol2", "protac_path": "1246_protac.mol2", "smiles": "CC1=C(COC2=CC=C(CN3CCCCC3C(=O)N3CCN(C(=O)CCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2Br)C=CC=C1C1=CC=CC=C1", "label": -1}, "1853": {"pro_comp_id": 1247, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_139_lig_smina_out.mol2", "protac_path": "1247_protac.mol2", "smiles": "CC1=C(COC2=CC=C(CN3CCCCC3C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Br)C=CC=C1C1=CC=CC=C1", "label": -1}, "1854": {"pro_comp_id": 1248, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1248_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCNC(=O)CCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1855": {"pro_comp_id": 1249, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1249_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCCCNC(=O)CCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1856": {"pro_comp_id": 1250, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1250_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCCNC(=O)CCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1857": {"pro_comp_id": 1251, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1251_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCCCCNC(=O)CCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1858": {"pro_comp_id": 1252, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1252_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCNC(=O)CCCC(=O)NC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1859": {"pro_comp_id": 1253, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1253_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)N3CCN(C(=O)CCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1860": {"pro_comp_id": 1254, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1254_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)N3CCN(C(=O)CCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1861": {"pro_comp_id": 1255, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1255_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1862": {"pro_comp_id": 1256, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1256_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1863": {"pro_comp_id": 1257, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1257_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1864": {"pro_comp_id": 1258, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1258_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1865": {"pro_comp_id": 1259, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1259_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1866": {"pro_comp_id": 1260, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1260_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCNC(=O)CCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1867": {"pro_comp_id": 1261, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_140_lig_smina_out.mol2", "protac_path": "1261_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCNC(=O)COCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=CC=C1", "label": -1}, "1868": {"pro_comp_id": 1262, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_74_lig_smina_out.mol2", "protac_path": "1262_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCNC(=O)CCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=C2OCCOC2=C1", "label": -1}, "1869": {"pro_comp_id": 1263, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_74_lig_smina_out.mol2", "protac_path": "1263_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCNC(=O)CCCC(=O)NC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)C=C2Cl)C=CC=C1C1=CC=C2OCCOC2=C1", "label": -1}, "1870": {"pro_comp_id": 1264, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_74_lig_smina_out.mol2", "protac_path": "1264_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCNC(=O)COCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=C2OCCOC2=C1", "label": -1}, "1871": {"pro_comp_id": 1265, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_74_lig_smina_out.mol2", "protac_path": "1265_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCNC(=O)CCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=C2OCCOC2=C1", "label": -1}, "1872": {"pro_comp_id": 1266, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_74_lig_smina_out.mol2", "protac_path": "1266_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)N3CCN(C(=O)CCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2Cl)C=CC=C1C1=CC=C2OCCOC2=C1", "label": -1}, "1873": {"pro_comp_id": 1267, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_74_lig_smina_out.mol2", "protac_path": "1267_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)N3CCN(C(=O)CCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2Cl)C=CC=C1C1=CC=C2OCCOC2=C1", "label": -1}, "1874": {"pro_comp_id": 1268, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_74_lig_smina_out.mol2", "protac_path": "1268_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=C2OCCOC2=C1", "label": -1}, "1875": {"pro_comp_id": 1269, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_74_lig_smina_out.mol2", "protac_path": "1269_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=C2OCCOC2=C1", "label": -1}, "1876": {"pro_comp_id": 1270, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_74_lig_smina_out.mol2", "protac_path": "1270_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=C2OCCOC2=C1", "label": -1}, "1877": {"pro_comp_id": 1271, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_74_lig_smina_out.mol2", "protac_path": "1271_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=C2OCCOC2=C1", "label": -1}, "1878": {"pro_comp_id": 1272, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_74_lig_smina_out.mol2", "protac_path": "1272_protac.mol2", "smiles": "CC1=C(COC2=CC(OCC3=CC=CC(C#N)=C3)=C(CN3CCCCC3C(=O)NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2Cl)C=CC=C1C1=CC=C2OCCOC2=C1", "label": -1}, "1879": {"pro_comp_id": 1273, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1273_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCC3=CN(CCCC(=O)N4CCN(CC[C@H](CSC5=CC=CC=C5)NC5=CC=C(S(=O)(=O)NC(=O)C6=CC=C(N7CCN(CC8=C(C9=CC=C(Cl)C=C9)CCC(C)(C)C8)CC7)C=C6)C=C5S(=O)(=O)C(F)(F)F)CC4)N=N3)=C2)=CS1)C1CCCCC1", "label": -1}, "1880": {"pro_comp_id": 1274, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1274_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCCOCC3=CN(CCCC(=O)N4CCN(CC[C@H](CSC5=CC=CC=C5)NC5=CC=C(S(=O)(=O)NC(=O)C6=CC=C(N7CCN(CC8=C(C9=CC=C(Cl)C=C9)CCC(C)(C)C8)CC7)C=C6)C=C5S(=O)(=O)C(F)(F)F)CC4)N=N3)=C2)=CS1)C1CCCCC1", "label": -1}, "1881": {"pro_comp_id": 1275, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1275_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)=C2)=CS1)C1CCCCC1", "label": -1}, "1882": {"pro_comp_id": 1276, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1276_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCCOCCOCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)=C2)=CS1)C1CCCCC1", "label": -1}, "1883": {"pro_comp_id": 1277, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1277_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)=C2)=CS1)C1CCCCC1", "label": -1}, "1884": {"pro_comp_id": 1278, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1278_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCCCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)=C2)=CS1)C1CCCCC1", "label": -1}, "1885": {"pro_comp_id": 1279, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1279_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCCCCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)=C2)=CS1)C1CCCCC1", "label": -1}, "1886": {"pro_comp_id": 1280, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1280_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCCCCCC(=O)N3CCN(CC[C@H](CSC4=CC=CC=C4)NC4=CC=C(S(=O)(=O)NC(=O)C5=CC=C(N6CCN(CC7=C(C8=CC=C(Cl)C=C8)CCC(C)(C)C7)CC6)C=C5)C=C4S(=O)(=O)C(F)(F)F)CC3)=C2)=CS1)C1CCCCC1", "label": -1}, "1887": {"pro_comp_id": 1281, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_59_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1281_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCCC4=CC(OCCOCCOCC5=CN(CCCC(=O)N6CCN(CC[C@H](CSC7=CC=CC=C7)NC7=CC=C(S(=O)(=O)NC(=O)C8=CC=C(N9CCN(CC%10=C(C%11=CC=C(Cl)C=C%11)CCC(C)(C)C%10)CC9)C=C8)C=C7S(=O)(=O)C(F)(F)F)CC6)N=N5)=CC=C43)N2C1=O", "label": -1}, "1888": {"pro_comp_id": 1282, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_59_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1282_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCCC4=CC(OCCOCCOCCOCC5=CN(CCCC(=O)N6CCN(CC[C@H](CSC7=CC=CC=C7)NC7=CC=C(S(=O)(=O)NC(=O)C8=CC=C(N9CCN(CC%10=C(C%11=CC=C(Cl)C=C%11)CCC(C)(C)C%10)CC9)C=C8)C=C7S(=O)(=O)C(F)(F)F)CC6)N=N5)=CC=C43)N2C1=O", "label": -1}, "1889": {"pro_comp_id": 1283, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_59_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1283_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCCC4=CC(OCCOCCOCC(=O)N5CCN(CC[C@H](CSC6=CC=CC=C6)NC6=CC=C(S(=O)(=O)NC(=O)C7=CC=C(N8CCN(CC9=C(C%10=CC=C(Cl)C=C%10)CCC(C)(C)C9)CC8)C=C7)C=C6S(=O)(=O)C(F)(F)F)CC5)=CC=C43)N2C1=O", "label": -1}, "1890": {"pro_comp_id": 1284, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_59_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1284_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCCC4=CC(OCCOCCOCCOCCOCC(=O)N5CCN(CC[C@H](CSC6=CC=CC=C6)NC6=CC=C(S(=O)(=O)NC(=O)C7=CC=C(N8CCN(CC9=C(C%10=CC=C(Cl)C=C%10)CCC(C)(C)C9)CC8)C=C7)C=C6S(=O)(=O)C(F)(F)F)CC5)=CC=C43)N2C1=O", "label": -1}, "1891": {"pro_comp_id": 1285, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_59_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1285_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCCC4=CC(OCCCC(=O)N5CCN(CC[C@H](CSC6=CC=CC=C6)NC6=CC=C(S(=O)(=O)NC(=O)C7=CC=C(N8CCN(CC9=C(C%10=CC=C(Cl)C=C%10)CCC(C)(C)C9)CC8)C=C7)C=C6S(=O)(=O)C(F)(F)F)CC5)=CC=C43)N2C1=O", "label": -1}, "1892": {"pro_comp_id": 1286, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_59_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1286_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCCC4=CC(OCCCCC(=O)N5CCN(CC[C@H](CSC6=CC=CC=C6)NC6=CC=C(S(=O)(=O)NC(=O)C7=CC=C(N8CCN(CC9=C(C%10=CC=C(Cl)C=C%10)CCC(C)(C)C9)CC8)C=C7)C=C6S(=O)(=O)C(F)(F)F)CC5)=CC=C43)N2C1=O", "label": -1}, "1893": {"pro_comp_id": 1287, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_59_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1287_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCCC4=CC(OCCCCCC(=O)N5CCN(CC[C@H](CSC6=CC=CC=C6)NC6=CC=C(S(=O)(=O)NC(=O)C7=CC=C(N8CCN(CC9=C(C%10=CC=C(Cl)C=C%10)CCC(C)(C)C9)CC8)C=C7)C=C6S(=O)(=O)C(F)(F)F)CC5)=CC=C43)N2C1=O", "label": -1}, "1894": {"pro_comp_id": 1288, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_59_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1288_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCCC4=CC(OCCCCCCC(=O)N5CCN(CC[C@H](CSC6=CC=CC=C6)NC6=CC=C(S(=O)(=O)NC(=O)C7=CC=C(N8CCN(CC9=C(C%10=CC=C(Cl)C=C%10)CCC(C)(C)C9)CC8)C=C7)C=C6S(=O)(=O)C(F)(F)F)CC5)=CC=C43)N2C1=O", "label": -1}, "1895": {"pro_comp_id": 1289, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1289_protac.mol2", "smiles": "CN(CCCCC1=CN(CCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1)CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1", "label": 0}, "1896": {"pro_comp_id": 1290, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1290_protac.mol2", "smiles": "CN(CCCCC1=CN(CCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1)CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1", "label": 0}, "1897": {"pro_comp_id": 1291, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1291_protac.mol2", "smiles": "CN(CCCCC1=CN(CCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1)CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1", "label": -1}, "1898": {"pro_comp_id": 1292, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1292_protac.mol2", "smiles": "CN(CCCCC1=CN(CCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1)CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1", "label": -1}, "1899": {"pro_comp_id": 1293, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1293_protac.mol2", "smiles": "CN(CCCCC1=CN(CCOCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1)CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1", "label": 0}, "1900": {"pro_comp_id": 1294, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1294_protac.mol2", "smiles": "CN(CCCCC(=O)NCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1", "label": 0}, "1901": {"pro_comp_id": 1295, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1295_protac.mol2", "smiles": "CN(CCCCCC(=O)NCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1", "label": 0}, "1902": {"pro_comp_id": 1296, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1296_protac.mol2", "smiles": "CNCC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2CCCCC2=CN(CCOCCOCCOCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": -1}, "1903": {"pro_comp_id": 1297, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1297_protac.mol2", "smiles": "CNCC1=CC=C(C2=C3CCNC(=O)C4=CC(F)=CC(=C43)N2CCCCC2=CN(CCOCCOCCOCCOCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": -1}, "1904": {"pro_comp_id": 1298, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1298_protac.mol2", "smiles": "CN(CCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1", "label": -1}, "1905": {"pro_comp_id": 1299, "tar_path": "PARP3_Q9Y6F1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP3_Q9Y6F1_141_lig_smina_out.mol2", "protac_path": "1299_protac.mol2", "smiles": "CN(CCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1", "label": -1}, "1906": {"pro_comp_id": 1299, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1299_protac.mol2", "smiles": "CN(CCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1", "label": 1}, "1907": {"pro_comp_id": 1300, "tar_path": "PARP3_Q9Y6F1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP3_Q9Y6F1_141_lig_smina_out.mol2", "protac_path": "1300_protac.mol2", "smiles": "CN(CCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1", "label": -1}, "1908": {"pro_comp_id": 1300, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1300_protac.mol2", "smiles": "CN(CCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1", "label": 1}, "1909": {"pro_comp_id": 1301, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1301_protac.mol2", "smiles": "CN(CCOCCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1=CC=C(C2=C3CCNC(=O)C4=C3C(=CC(F)=C4)[NH]2)C=C1", "label": -1}, "1910": {"pro_comp_id": 1302, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1302_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCN3C=C(CCCCN(C)CC4=CC=C(C5=C6CCNC(=O)C7=C6C(=CC(F)=C7)[NH]5)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1911": {"pro_comp_id": 1303, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PARP1_P09874_141_lig_smina_out.mol2", "protac_path": "1303_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN3C=C(CCCCN(C)CC4=CC=C(C5=C6CCNC(=O)C7=C6C(=CC(F)=C7)[NH]5)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "1912": {"pro_comp_id": 1304, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_142_lig_smina_out.mol2", "protac_path": "1304_protac.mol2", "smiles": "C[C@]1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1CCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "1913": {"pro_comp_id": 1304, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_142_lig_smina_out.mol2", "protac_path": "1304_protac.mol2", "smiles": "C[C@]1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1CCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1914": {"pro_comp_id": 1305, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_142_lig_smina_out.mol2", "protac_path": "1305_protac.mol2", "smiles": "C[C@]1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1CCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "1915": {"pro_comp_id": 1305, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_142_lig_smina_out.mol2", "protac_path": "1305_protac.mol2", "smiles": "C[C@]1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1CCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1916": {"pro_comp_id": 1306, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_142_lig_smina_out.mol2", "protac_path": "1306_protac.mol2", "smiles": "C[C@]1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1CCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "1917": {"pro_comp_id": 1306, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_142_lig_smina_out.mol2", "protac_path": "1306_protac.mol2", "smiles": "C[C@]1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1CCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1918": {"pro_comp_id": 1307, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_142_lig_smina_out.mol2", "protac_path": "1307_protac.mol2", "smiles": "C[C@]1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1CCOCCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1919": {"pro_comp_id": 1307, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_142_lig_smina_out.mol2", "protac_path": "1307_protac.mol2", "smiles": "C[C@]1(C2=NC3=C(C(N)=O)C=CC=C3[NH]2)CCCN1CCOCCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1920": {"pro_comp_id": 1308, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "1308_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C=C3)N=C12", "label": 0}, "1921": {"pro_comp_id": 1309, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "1309_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C=C3)N=C12", "label": 0}, "1922": {"pro_comp_id": 1310, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "1310_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C=C3)N=C12", "label": 0}, "1923": {"pro_comp_id": 1311, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "1311_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CCOCCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C=C3)N=C12", "label": 0}, "1924": {"pro_comp_id": 1312, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1312_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": 0}, "1925": {"pro_comp_id": 1313, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1313_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": 0}, "1926": {"pro_comp_id": 1314, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1314_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCOCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": 0}, "1927": {"pro_comp_id": 1315, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1315_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCOCCOCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "1928": {"pro_comp_id": 1316, "tar_path": "TRIM24_O15164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TRIM24_O15164_143_lig_smina_out.mol2", "protac_path": "1316_protac.mol2", "smiles": "CCCOC1=CC=CC(OC2=CC3=C(C=C2NS(=O)(=O)C2=CC=CC(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)=C2)N(C)C(=O)N3C)=C1", "label": -1}, "1929": {"pro_comp_id": 1317, "tar_path": "TRIM24_O15164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TRIM24_O15164_144_lig_smina_out.mol2", "protac_path": "1317_protac.mol2", "smiles": "CCCOC1=CC(OCCCCN(C)C)=CC(OC2=CC3=C(C=C2NS(=O)(=O)C2=CC=CC(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)=C2)N(C)C(=O)N3C)=C1", "label": -1}, "1930": {"pro_comp_id": 1318, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FKBP12_F36V_P62942_146_lig_smina_out.mol2", "protac_path": "1318_protac.mol2", "smiles": "CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC=C1OCC(=O)NCCCOCCOCCOCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1=CC(OC)=C(OC)C(OC)=C1", "label": -1}, "1931": {"pro_comp_id": 1319, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FKBP12_F36V_P62942_146_lig_smina_out.mol2", "protac_path": "1319_protac.mol2", "smiles": "CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC=C1OCC(=O)NCCCCCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1=CC(OC)=C(OC)C(OC)=C1", "label": -1}, "1932": {"pro_comp_id": 1320, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FKBP12_F36V_P62942_145_lig_smina_out.mol2", "protac_path": "1320_protac.mol2", "smiles": "CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(=O)NCCCOCCOCCOCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)C1=CC(OC)=C(OC)C(OC)=C1", "label": -1}, "1933": {"pro_comp_id": 1321, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FKBP12_F36V_P62942_145_lig_smina_out.mol2", "protac_path": "1321_protac.mol2", "smiles": "CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(=O)NCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)C1=CC(OC)=C(OC)C(OC)=C1", "label": -1}, "1934": {"pro_comp_id": 1322, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_30_lig_smina_out.mol2", "protac_path": "1322_protac.mol2", "smiles": "O=C(CCCCCCC(=O)N/N=C/C1=CC=C(OCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "1935": {"pro_comp_id": 1323, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_30_lig_smina_out.mol2", "protac_path": "1323_protac.mol2", "smiles": "O=C(CCCCCCC(=O)N/N=C/C1=CC=C(OCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": 1}, "1936": {"pro_comp_id": 1324, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_30_lig_smina_out.mol2", "protac_path": "1324_protac.mol2", "smiles": "O=C(CCCCCCC(=O)N/N=C/C1=CC=C(C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": 0}, "1937": {"pro_comp_id": 1325, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1325_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCN2C=C(CNCC3=CC=C(C4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3)N=N2)C=C1", "label": -1}, "1938": {"pro_comp_id": 1326, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1326_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCN2C=C(CNCC3=CC=C(C4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3)N=N2)C=C1", "label": -1}, "1939": {"pro_comp_id": 1327, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1327_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCN2C=C(CNCC3=CC=C(C4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3)N=N2)C=C1", "label": -1}, "1940": {"pro_comp_id": 1328, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1328_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCN2C=C(CNCC3=CC=C(C4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3)N=N2)C=C1", "label": -1}, "1941": {"pro_comp_id": 1329, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1329_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCCN2C=C(CNCC3=CC=C(C4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3)N=N2)C=C1", "label": -1}, "1942": {"pro_comp_id": 1330, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_85_lig_smina_out.mol2", "protac_path": "1330_protac.mol2", "smiles": "CCCCN(CC1=CC=C(C(=O)NO)C=C1)C(=O)NC1=CC=C(OCCCCCCCN2C=C(CNCC3=CC=C(C4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3)N=N2)C=C1", "label": -1}, "1944": {"pro_comp_id": 1331, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_147_lig_smina_out.mol2", "protac_path": "1331_protac.mol2", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)C1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)C", "label": 0}, "1946": {"pro_comp_id": 1332, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_147_lig_smina_out.mol2", "protac_path": "1332_protac.mol2", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)C1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCCCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)C", "label": 0}, "1948": {"pro_comp_id": 1333, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_147_lig_smina_out.mol2", "protac_path": "1333_protac.mol2", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)C1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)C", "label": 0}, "1950": {"pro_comp_id": 1334, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_147_lig_smina_out.mol2", "protac_path": "1334_protac.mol2", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)C1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)C", "label": 0}, "1952": {"pro_comp_id": 1335, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_147_lig_smina_out.mol2", "protac_path": "1335_protac.mol2", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)C1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)C", "label": 0}, "1954": {"pro_comp_id": 1336, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_147_lig_smina_out.mol2", "protac_path": "1336_protac.mol2", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)C1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)C", "label": 0}, "1956": {"pro_comp_id": 1337, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_147_lig_smina_out.mol2", "protac_path": "1337_protac.mol2", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)C1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCOCCOCCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)C", "label": 0}, "1958": {"pro_comp_id": 1338, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_147_lig_smina_out.mol2", "protac_path": "1338_protac.mol2", "smiles": "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)C1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)C", "label": 0}, "1960": {"pro_comp_id": 1339, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "1339_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "1962": {"pro_comp_id": 1340, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "1340_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "1964": {"pro_comp_id": 1341, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "1341_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "1966": {"pro_comp_id": 1342, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "1342_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "1968": {"pro_comp_id": 1343, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "1343_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "1969": {"pro_comp_id": 1344, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "1344_protac.mol2", "smiles": "O=C(CCC1=CC=C2C(=C1)[NH]C1=CC=NC=C12)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "1970": {"pro_comp_id": 1345, "tar_path": "Rpn13_Q16186.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Rpn13_Q16186_150_lig_smina_out.mol2", "protac_path": "1345_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N4C/C(=C\\C5=CC=C(Cl)C(Cl)=C5)C(=O)/C(=C/C5=CC=C(Cl)C(Cl)=C5)C4)=C3C2=O)C(=O)N1", "label": 1}, "1971": {"pro_comp_id": 1346, "tar_path": "IGF-1R_P08069.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IGF-1R_P08069_151_lig_smina_out.mol2", "protac_path": "1346_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOC4=CC=C(NC5=NC=CC(NC6=CN=C7C=CC=CC7=C6)=N5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "1973": {"pro_comp_id": 1347, "tar_path": "IGF-1R_P08069.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IGF-1R_P08069_151_lig_smina_out.mol2", "protac_path": "1347_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOC4=CC=C(NC5=NC=CC(NC6=CN=C7C=CC=CC7=C6)=N5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "1975": {"pro_comp_id": 1348, "tar_path": "IGF-1R_P08069.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IGF-1R_P08069_151_lig_smina_out.mol2", "protac_path": "1348_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOC4=CC=C(NC5=NC=CC(NC6=CN=C7C=CC=CC7=C6)=N5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "1977": {"pro_comp_id": 1349, "tar_path": "IGF-1R_P08069.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IGF-1R_P08069_153_lig_smina_out.mol2", "protac_path": "1349_protac.mol2", "smiles": "CC1=CC(NC2=CC=NC(NC3=CC=C(OCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=N2)=N[NH]1", "label": -1}, "1979": {"pro_comp_id": 1350, "tar_path": "IGF-1R_P08069.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IGF-1R_P08069_153_lig_smina_out.mol2", "protac_path": "1350_protac.mol2", "smiles": "CC1=CC(NC2=CC=NC(NC3=CC=C(OCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=N2)=N[NH]1", "label": -1}, "1981": {"pro_comp_id": 1351, "tar_path": "IGF-1R_P08069.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IGF-1R_P08069_153_lig_smina_out.mol2", "protac_path": "1351_protac.mol2", "smiles": "CC1=CC(NC2=NC(NC3=CC=C(OCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C2Cl)=N[NH]1", "label": -1}, "1983": {"pro_comp_id": 1352, "tar_path": "IGF-1R_P08069.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IGF-1R_P08069_153_lig_smina_out.mol2", "protac_path": "1352_protac.mol2", "smiles": "CC1=CC(NC2=NC(NC3=CC=C(OCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C2Cl)=N[NH]1", "label": -1}, "1986": {"pro_comp_id": 1353, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Src_P12931_152_lig_smina_out.mol2", "protac_path": "1353_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(Cl)C=C1)=NN2CCCNC1=CC=C(OCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "1988": {"pro_comp_id": 1354, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Src_P12931_152_lig_smina_out.mol2", "protac_path": "1354_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(Cl)C=C1)=NN2CCCNC1=CC=C(OCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "1990": {"pro_comp_id": 1355, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Src_P12931_152_lig_smina_out.mol2", "protac_path": "1355_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(Cl)C=C1)=NN2CCCN1C=C(CNC2=CC=C(OCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)N=N1", "label": -1}, "1992": {"pro_comp_id": 1356, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Src_P12931_152_lig_smina_out.mol2", "protac_path": "1356_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(Cl)C=C1)=NN2CCCN1C=C(CNC2=CC=C(OCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)N=N1", "label": -1}, "1996": {"pro_comp_id": 1360, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "1360_protac.mol2", "smiles": "CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN2CCN(C3=CC=C(C(=O)NS(=O)(=O)C4=CC=C(N[C@H](CCN5CCN(C(=O)CCCN6C=C(COCCOCCNC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)N=N6)CC5)CSC5=CC=CC=C5)C(S(=O)(=O)C(F)(F)F)=C4)C=C3)CC2)C1", "label": 1}, "1997": {"pro_comp_id": 1361, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_155_lig_smina_out.mol2", "protac_path": "1361_protac.mol2", "smiles": "C=CC(=O)N1C[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C[C@H]1C(=O)OCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1998": {"pro_comp_id": 1362, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_155_lig_smina_out.mol2", "protac_path": "1362_protac.mol2", "smiles": "C=CC(=O)N1C[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C[C@H]1C(=O)OCCOCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "1999": {"pro_comp_id": 1363, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_155_lig_smina_out.mol2", "protac_path": "1363_protac.mol2", "smiles": "C=CC(=O)N1C[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C[C@H]1C(=O)OCCOCCOCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2000": {"pro_comp_id": 1364, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_155_lig_smina_out.mol2", "protac_path": "1364_protac.mol2", "smiles": "C=CC(=O)N1C[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C[C@H]1C(=O)OCCOCCOCCOCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2001": {"pro_comp_id": 1365, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_155_lig_smina_out.mol2", "protac_path": "1365_protac.mol2", "smiles": "C=CC(=O)N1C[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C[C@H]1C(=O)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2002": {"pro_comp_id": 1366, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_155_lig_smina_out.mol2", "protac_path": "1366_protac.mol2", "smiles": "C=CC(=O)N1C[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C[C@H]1C(=O)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2003": {"pro_comp_id": 1367, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_155_lig_smina_out.mol2", "protac_path": "1367_protac.mol2", "smiles": "C=CC(=O)N1C[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C[C@H]1C(=O)NCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2004": {"pro_comp_id": 1368, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_155_lig_smina_out.mol2", "protac_path": "1368_protac.mol2", "smiles": "C=CC(=O)N1C[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C[C@H]1C(=O)NCCCCCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2005": {"pro_comp_id": 1369, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_156_lig_smina_out.mol2", "protac_path": "1369_protac.mol2", "smiles": "C=CC(=O)N[C@@H](CCC(=O)OCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NC1=CC=CC(NC2=NC=C(NC(=O)C3=CC(NC(=O)C4=CC=CC(C(F)(F)F)=C4)=CC=C3C)C=N2)=C1", "label": -1}, "2006": {"pro_comp_id": 1370, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_156_lig_smina_out.mol2", "protac_path": "1370_protac.mol2", "smiles": "C=CC(=O)N[C@@H](CCC(=O)OCCOCCOCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NC1=CC=CC(NC2=NC=C(NC(=O)C3=CC(NC(=O)C4=CC=CC(C(F)(F)F)=C4)=CC=C3C)C=N2)=C1", "label": -1}, "2007": {"pro_comp_id": 1371, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_156_lig_smina_out.mol2", "protac_path": "1371_protac.mol2", "smiles": "C=CC(=O)N[C@@H](CCC(=O)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NC1=CC=CC(NC2=NC=C(NC(=O)C3=CC(NC(=O)C4=CC=CC(C(F)(F)F)=C4)=CC=C3C)C=N2)=C1", "label": -1}, "2008": {"pro_comp_id": 1372, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_156_lig_smina_out.mol2", "protac_path": "1372_protac.mol2", "smiles": "C=CC(=O)N[C@@H](CCC(=O)NCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NC1=CC=CC(NC2=NC=C(NC(=O)C3=CC(NC(=O)C4=CC=CC(C(F)(F)F)=C4)=CC=C3C)C=N2)=C1", "label": -1}, "2009": {"pro_comp_id": 1373, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BTK_Q06187_155_lig_smina_out.mol2", "protac_path": "1373_protac.mol2", "smiles": "C=CC(=O)N1C[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C[C@H]1C(=O)OCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 0}, "2010": {"pro_comp_id": 1373, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BLK_P51451_155_lig_smina_out.mol2", "protac_path": "1373_protac.mol2", "smiles": "C=CC(=O)N1C[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C[C@H]1C(=O)OCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 0}, "2011": {"pro_comp_id": 1374, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BTK_Q06187_156_lig_smina_out.mol2", "protac_path": "1374_protac.mol2", "smiles": "C=CC(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)C(=O)NC1=CC=CC(NC2=NC=C(NC(=O)C3=CC(NC(=O)C4=CC=CC(C(F)(F)F)=C4)=CC=C3C)C=N2)=C1", "label": -1}, "2012": {"pro_comp_id": 1375, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BTK_Q06187_157_lig_smina_out.mol2", "protac_path": "1375_protac.mol2", "smiles": "CCC(=O)N1C[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C[C@H]1C(=O)OCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "2013": {"pro_comp_id": 1376, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_158_lig_smina_out.mol2", "protac_path": "1376_protac.mol2", "smiles": "CCC(=O)N[C@@H](CCC(=O)NCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NC1=CC=CC(NC2=NC=C(NC(=O)C3=CC(NC(=O)C4=CC=CC(C(F)(F)F)=C4)=CC=C3C)C=N2)=C1", "label": -1}, "2014": {"pro_comp_id": 1377, "tar_path": "CDK8_P49336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK8_P49336_159_lig_smina_out.mol2", "protac_path": "1377_protac.mol2", "smiles": "CN(CCCCCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@]2(C)[C@@H](C4=CC=C5C=CN=CC5=C4)CC[C@@H]32)C1", "label": 0}, "2015": {"pro_comp_id": 1378, "tar_path": "CDK8_P49336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK8_P49336_159_lig_smina_out.mol2", "protac_path": "1378_protac.mol2", "smiles": "CN(C(=O)CCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@]2(C)[C@@H](C4=CC=C5C=CN=CC5=C4)CC[C@@H]32)C1", "label": -1}, "2016": {"pro_comp_id": 1379, "tar_path": "CDK8_P49336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK8_P49336_159_lig_smina_out.mol2", "protac_path": "1379_protac.mol2", "smiles": "CN(C(=O)CCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@]2(C)[C@@H](C4=CC=C5C=CN=CC5=C4)CC[C@@H]32)C1", "label": 0}, "2017": {"pro_comp_id": 1380, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1380_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCCOCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": 1}, "2018": {"pro_comp_id": 1381, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1381_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)/C=C/COCCOCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": 1}, "2019": {"pro_comp_id": 1382, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1382_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)/C=C/CCCCOCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": 1}, "2020": {"pro_comp_id": 1383, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1383_protac.mol2", "smiles": "N#C/C(=C/COCCOCCOCCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": 0}, "2021": {"pro_comp_id": 1384, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1384_protac.mol2", "smiles": "N#C/C(=C/CCCCOCCOCCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": 0}, "2022": {"pro_comp_id": 1385, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1385_protac.mol2", "smiles": "CC(C)(/C=C(/C#N)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1)CCCOCCOCCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "2023": {"pro_comp_id": 1386, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1386_protac.mol2", "smiles": "N#C/C(=C/COCCOCCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2024": {"pro_comp_id": 1387, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1387_protac.mol2", "smiles": "N#C/C(=C/COCCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2025": {"pro_comp_id": 1388, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1388_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)OCCOCCOCCOCCOCCOCCN3C=C(CC/C=C(/C#N)C(=O)N4CCC[C@@H](N5N=C(C6=CC=C(OC7=CC=CC=C7)C=C6)C6=C(N)N=CN=C65)C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2026": {"pro_comp_id": 1389, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1389_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)OCCOCCOCCOCCN3C=C(CC/C=C(/C#N)C(=O)N4CCC[C@@H](N5N=C(C6=CC=C(OC7=CC=CC=C7)C=C6)C6=C(N)N=CN=C65)C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2027": {"pro_comp_id": 1390, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1390_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)OCCOCCOCCN3C=C(CC/C=C(/C#N)C(=O)N4CCC[C@@H](N5N=C(C6=CC=C(OC7=CC=CC=C7)C=C6)C6=C(N)N=CN=C65)C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2028": {"pro_comp_id": 1391, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1391_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)OCCOCCN3C=C(CC/C=C(/C#N)C(=O)N4CCC[C@@H](N5N=C(C6=CC=C(OC7=CC=CC=C7)C=C6)C6=C(N)N=CN=C65)C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2029": {"pro_comp_id": 1392, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1392_protac.mol2", "smiles": "N#C/C(=C/CCC1=CN(CCOCCOCCOCCOC(=O)NCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2030": {"pro_comp_id": 1393, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1393_protac.mol2", "smiles": "N#C/C(=C/CCC1=CN(CCOCCOCCOC(=O)NCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2031": {"pro_comp_id": 1394, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1394_protac.mol2", "smiles": "N#C/C(=C/CCC1=CN(CCOCCOC(=O)NCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2032": {"pro_comp_id": 1395, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "1395_protac.mol2", "smiles": "N#C/C(=C/CCC1=CN(CCOCCOCCOCCOCCOCCOC(=O)NCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2033": {"pro_comp_id": 1396, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "RNF4_P78317.pdb", "e3_lig_path": "RNF4_P78317_61_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1396_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCOC1=CC=C(OC3=CC=C(N(CC4=CC=CC=C4)C(=O)CCl)C=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2034": {"pro_comp_id": 1397, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-Met_P08581_161_lig_smina_out.mol2", "protac_path": "1397_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)=C(/C=C2\\C(=O)NC3=CC=C(S(=O)(=O)CC4=C(Cl)C=CC=C4Cl)C=C23)[NH]1", "label": 0}, "2035": {"pro_comp_id": 1398, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-Met_P08581_161_lig_smina_out.mol2", "protac_path": "1398_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)=C(/C=C2\\C(=O)NC3=CC=C(S(=O)(=O)CC4=C(Cl)C=CC=C4Cl)C=C23)[NH]1", "label": 0}, "2036": {"pro_comp_id": 1399, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-Met_P08581_161_lig_smina_out.mol2", "protac_path": "1399_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)=C(/C=C2\\C(=O)NC3=CC=C(S(=O)(=O)CC4=C(Cl)C=CC=C4Cl)C=C23)[NH]1", "label": 0}, "2037": {"pro_comp_id": 1400, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-Met_P08581_161_lig_smina_out.mol2", "protac_path": "1400_protac.mol2", "smiles": "CC1=C(C(=O)NCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)=C(/C=C2\\C(=O)NC3=CC=C(S(=O)(=O)CC4=C(Cl)C=CC=C4Cl)C=C23)[NH]1", "label": 0}, "2038": {"pro_comp_id": 1401, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-Met_P08581_161_lig_smina_out.mol2", "protac_path": "1401_protac.mol2", "smiles": "CC1=C(C(=O)NCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)=C(/C=C2\\C(=O)NC3=CC=C(S(=O)(=O)CC4=C(Cl)C=CC=C4Cl)C=C23)[NH]1", "label": 0}, "2039": {"pro_comp_id": 1402, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "c-Met_P08581_161_lig_smina_out.mol2", "protac_path": "1402_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(S(=O)(=O)CC4=C(Cl)C=CC=C4Cl)C=C23)[NH]1", "label": 0}, "2040": {"pro_comp_id": 1403, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "c-Met_P08581_161_lig_smina_out.mol2", "protac_path": "1403_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(S(=O)(=O)CC4=C(Cl)C=CC=C4Cl)C=C23)[NH]1", "label": 0}, "2041": {"pro_comp_id": 1404, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "c-Met_P08581_161_lig_smina_out.mol2", "protac_path": "1404_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(S(=O)(=O)CC4=C(Cl)C=CC=C4Cl)C=C23)[NH]1", "label": 0}, "2042": {"pro_comp_id": 1405, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "c-Met_P08581_161_lig_smina_out.mol2", "protac_path": "1405_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(S(=O)(=O)CC4=C(Cl)C=CC=C4Cl)C=C23)[NH]1", "label": 0}, "2043": {"pro_comp_id": 1406, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "c-Met_P08581_161_lig_smina_out.mol2", "protac_path": "1406_protac.mol2", "smiles": "CC1=C(C(=O)NCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(S(=O)(=O)CC4=C(Cl)C=CC=C4Cl)C=C23)[NH]1", "label": 0}, "2044": {"pro_comp_id": 1407, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "c-Met_P08581_161_lig_smina_out.mol2", "protac_path": "1407_protac.mol2", "smiles": "CC1=C(C(=O)NCCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(S(=O)(=O)CC4=C(Cl)C=CC=C4Cl)C=C23)[NH]1", "label": 0}, "2045": {"pro_comp_id": 1408, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1408_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2046": {"pro_comp_id": 1409, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1409_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2047": {"pro_comp_id": 1410, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1410_protac.mol2", "smiles": "CC1=C(C(=O)NCCCOCCOCCOCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2048": {"pro_comp_id": 1411, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1411_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2049": {"pro_comp_id": 1412, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1412_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2050": {"pro_comp_id": 1413, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1413_protac.mol2", "smiles": "CCN(CCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCNC(=O)C1=C(C)[NH]C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)=C1C", "label": 0}, "2051": {"pro_comp_id": 1414, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1414_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCCCCNC(=O)C2=CC=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2052": {"pro_comp_id": 1415, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1415_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCCNC(=O)C2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2053": {"pro_comp_id": 1416, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1416_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCCCCNC(=O)C2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2054": {"pro_comp_id": 1417, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1417_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2055": {"pro_comp_id": 1418, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1418_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2056": {"pro_comp_id": 1419, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1419_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2057": {"pro_comp_id": 1420, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1420_protac.mol2", "smiles": "CC1=C(C(=O)NCCCCCCCCNC(=O)C2=CC=C(CNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)C=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2058": {"pro_comp_id": 1421, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1421_protac.mol2", "smiles": "CC1=C(C(=O)NCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2059": {"pro_comp_id": 1422, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "c-KIT_P10721_162_lig_smina_out.mol2", "protac_path": "1422_protac.mol2", "smiles": "CC1=C(C(=O)NCCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C(C)=C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)[NH]1", "label": 0}, "2060": {"pro_comp_id": 1423, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "1423_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CC5=CN(CCOCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2061": {"pro_comp_id": 1423, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "1423_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CC5=CN(CCOCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2062": {"pro_comp_id": 1424, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "1424_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CN(C)CCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2063": {"pro_comp_id": 1424, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "1424_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CN(C)CCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2064": {"pro_comp_id": 1425, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "1425_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CNCCOCCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2065": {"pro_comp_id": 1425, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "1425_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CNCCOCCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2066": {"pro_comp_id": 1426, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "1426_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CNCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2067": {"pro_comp_id": 1426, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "1426_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CNCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2068": {"pro_comp_id": 1427, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_11_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "1427_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=N[C@@](C)(C2=CC=C(Cl)C=C2)[C@@](C)(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC(=O)NCCN(C)CC(=O)N2CCN(C3=CC=C(NC4=NC=C5C(C)=C(C(C)=O)C(=O)N(C6CCCC6)C5=N4)N=C3)CC2)CC1", "label": -1}, "2069": {"pro_comp_id": 1427, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_11_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "1427_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=N[C@@](C)(C2=CC=C(Cl)C=C2)[C@@](C)(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC(=O)NCCN(C)CC(=O)N2CCN(C3=CC=C(NC4=NC=C5C(C)=C(C(C)=O)C(=O)N(C6CCCC6)C5=N4)N=C3)CC2)CC1", "label": -1}, "2070": {"pro_comp_id": 1428, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_54_lig_smina_out.mol2", "protac_path": "1428_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CCNC(=O)COC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": -1}, "2071": {"pro_comp_id": 1428, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_54_lig_smina_out.mol2", "protac_path": "1428_protac.mol2", "smiles": "CC1=NC2=C(F)C=C(C3=NC(NC4=CC=C(CN5CCN(CCNC(=O)COC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=NC=C3F)C=C2N1C(C)C", "label": -1}, "2072": {"pro_comp_id": 1429, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_193_lig_smina_out.mol2", "protac_path": "1429_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCCCCOC3=CC=C(N4C(=O)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2073": {"pro_comp_id": 1430, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "1430_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCN3CCC(C4=CC=C(N5C(=S)N(C6=CC=C(C#N)C(C(F)(F)F)=C6)C(=O)C5(C)C)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2074": {"pro_comp_id": 1431, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "1431_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)COCCCCCOC1=CC=C(C(=O)N[C@H]2C(C)(C)[C@H](OC3=CC=C(C#N)C(Cl)=C3)C2(C)C)C=C1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=CN=CS2)C=C1", "label": 0}, "2075": {"pro_comp_id": 1432, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "1432_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCNC3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(Cl)=C5)C4(C)C)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2076": {"pro_comp_id": 1433, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "1433_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCC3=CC=C(C4=CC=C(C(=O)N[C@H]5C(C)(C)[C@H](OC6=CC=C(C#N)C(Cl)=C6)C5(C)C)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2077": {"pro_comp_id": 1434, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_163_lig_smina_out.mol2", "protac_path": "1434_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCC3=CC=C(OC(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(Cl)=C5)C4(C)C)C=C3)C(C)(C)C)C=C2)OC=N1", "label": 0}, "2078": {"pro_comp_id": 1435, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "1435_protac.mol2", "smiles": "O=C(CCC1=CC=C2C(=C1)[NH]C1=CC=NC=C12)NCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2079": {"pro_comp_id": 1436, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "1436_protac.mol2", "smiles": "O=C(CCC1=CC=C2C(=C1)[NH]C1=CC=NC=C12)NCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2080": {"pro_comp_id": 1437, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "1437_protac.mol2", "smiles": "O=C(CCC1=CC=C2C(=C1)[NH]C1=CC=NC=C12)NCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2081": {"pro_comp_id": 1438, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "1438_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)CCC3=CC=C4C(=C3)[NH]C3=CC=NC=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2082": {"pro_comp_id": 1439, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "1439_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCC3=CC=C4C(=C3)[NH]C3=CC=NC=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2083": {"pro_comp_id": 1440, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_62_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1440_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCN1CCN(C3=CC=C(NC4CCC(=O)NC4=O)C=C3)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2084": {"pro_comp_id": 1441, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_62_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "1441_protac.mol2", "smiles": "CC1=NN=C2N1C1=CC=C(C3=CN(CCCCCCN4CCN(C5=CC=C(NC6CCC(=O)NC6=O)C=C5)CC4)N=C3)C=C1C(C1=CC=C(Cl)C=C1)=NC21CC1", "label": -1}, "2085": {"pro_comp_id": 1442, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "1442_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(OCCCCCOCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": -1}, "2086": {"pro_comp_id": 1443, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "1443_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2=CC=C(OCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1", "label": -1}, "2087": {"pro_comp_id": 1444, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1444_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2088": {"pro_comp_id": 1445, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1445_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2089": {"pro_comp_id": 1446, "tar_path": "TBK1_Q9UHD2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TBK1_Q9UHD2_165_lig_smina_out.mol2", "protac_path": "1446_protac.mol2", "smiles": "CN(CCCNC1=NC(NC2=CC=C(OCCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br)C(=O)C1CCC1", "label": -1}, "2090": {"pro_comp_id": 1447, "tar_path": "TBK1_Q9UHD2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TBK1_Q9UHD2_165_lig_smina_out.mol2", "protac_path": "1447_protac.mol2", "smiles": "CN(CCCNC1=NC(NC2=CC=C(OCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=NC=C1Br)C(=O)C1CCC1", "label": -1}, "2091": {"pro_comp_id": 1448, "tar_path": "ERRalpha_P11474.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERRalpha_P11474_51_lig_smina_out.mol2", "protac_path": "1448_protac.mol2", "smiles": "COC1=CC(/C=C2\\SC(=O)N(CCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2=O)=CC=C1OC1=CC=C(C#N)C=C1C(F)(F)F", "label": -1}, "2092": {"pro_comp_id": 1449, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1449_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)N[C@@H](C)C1=CC=C(OCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2093": {"pro_comp_id": 1450, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1450_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2094": {"pro_comp_id": 1451, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_166_lig_smina_out.mol2", "protac_path": "1451_protac.mol2", "smiles": "NCC1=NN(C2=CC=C(C(=O)NCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1NC(=O)C1=COC(C2=CC=NC(NCC(F)(F)F)=C2)=N1", "label": 0}, "2095": {"pro_comp_id": 1452, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_166_lig_smina_out.mol2", "protac_path": "1452_protac.mol2", "smiles": "NC(=O)C1=NN(C2=CC=C(C(=O)NCC3CCCCN3CCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1NC(=O)C1=COC(C2=CC=NC(NCC(F)(F)F)=C2)=N1", "label": 0}, "2096": {"pro_comp_id": 1453, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_167_lig_smina_out.mol2", "protac_path": "1453_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCNCCOCCNC(=O)C4=CC=C(N5C=C(NC(=O)C6=COC(C7=CC=NC(NCC8CC8)=C7)=N6)C(C(F)(F)F)=N5)C=C4)=C3C2=O)C(=O)N1", "label": 0}, "2097": {"pro_comp_id": 1454, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_168_lig_smina_out.mol2", "protac_path": "1454_protac.mol2", "smiles": "CN(CCOCCOCCCC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)C(=O)C1=CC=C(N2C=C(NC(=O)C3=COC(C4=CC=NC(NCC5CC5)=C4)=N3)C(C(N)=O)=N2)C=C1", "label": 0}, "2098": {"pro_comp_id": 1455, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_63_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_169_lig_smina_out.mol2", "protac_path": "1455_protac.mol2", "smiles": "O=C1CCC(N2C(=O)OC3=C(CCCOCCOCCNC(=O)C4=CC=C(N5C=C(NC(=O)C6=COC(C7=CC=NC(NCC8CC8)=C7)=N6)C(C(F)F)=N5)C=C4)C=CC=C32)C(=O)N1", "label": 0}, "2099": {"pro_comp_id": 1456, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_170_lig_smina_out.mol2", "protac_path": "1456_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC4CCN(CCOCCOCCNC(=O)C5=CC=C(N6C=C(NC(=O)C7=COC(C8=CC=NC(NCC(F)(F)F)=C8)=N7)C(C(F)F)=N6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": 0}, "2100": {"pro_comp_id": 1457, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_166_lig_smina_out.mol2", "protac_path": "1457_protac.mol2", "smiles": "NC(=O)C1=NN(C2=CC=C(CNCC3CN(CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CCO3)C=C2)C=C1NC(=O)C1=COC(C2=CC=NC(NCC(F)(F)F)=C2)=N1", "label": 0}, "2101": {"pro_comp_id": 1458, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_168_lig_smina_out.mol2", "protac_path": "1458_protac.mol2", "smiles": "CN(CCOCCOCCCC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)CC1=CC=C(N2C=C(NC(=O)C3=COC(C4=CC=NC(NCC5CC5)=C4)=N3)C(C(N)=O)=N2)C=C1", "label": 0}, "2102": {"pro_comp_id": 1459, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_171_lig_smina_out.mol2", "protac_path": "1459_protac.mol2", "smiles": "CN(CCOCCOCCCC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)CC1=CC=C(N2C=C(NC(=O)C3=COC(C4=CC=NC=C4)=N3)C(C(N)=O)=N2)C=C1", "label": 0}, "2103": {"pro_comp_id": 1460, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_168_lig_smina_out.mol2", "protac_path": "1460_protac.mol2", "smiles": "CN(CCOCCCC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1=CC=C(N2C=C(NC(=O)C3=COC(C4=CC=NC(NCC5CC5)=C4)=N3)C(C(N)=O)=N2)C=C1", "label": 0}, "2104": {"pro_comp_id": 1461, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_172_lig_smina_out.mol2", "protac_path": "1461_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(OCCOCCOCCN4CCN(CC5=CC=C6N=C(NC(=O)C7=CC=CC(C(F)(F)F)=C7)N([C@H]7CC[C@@H](CO)CC7)C6=C5)CC4)C=C3C2=O)C(=O)N1", "label": 0}, "2105": {"pro_comp_id": 1462, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_172_lig_smina_out.mol2", "protac_path": "1462_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(OCCOCCOCCOCCN4CCN(CC5=CC=C6N=C(NC(=O)C7=CC=CC(C(F)(F)F)=C7)N([C@H]7CC[C@@H](CO)CC7)C6=C5)CC4)C=C3C2=O)C(=O)N1", "label": 0}, "2106": {"pro_comp_id": 1463, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_172_lig_smina_out.mol2", "protac_path": "1463_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CCN(CC6=CC=C7N=C(NC(=O)C8=CC=CC(C(F)(F)F)=C8)N([C@H]8CC[C@@H](CO)CC8)C7=C6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": 0}, "2107": {"pro_comp_id": 1464, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_173_lig_smina_out.mol2", "protac_path": "1464_protac.mol2", "smiles": "COC1=CC2=NN(C3CCN(CCOCCOC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2C=C1NC(=O)C1=CC=CC(C(F)(F)F)=N1", "label": 0}, "2108": {"pro_comp_id": 1465, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_173_lig_smina_out.mol2", "protac_path": "1465_protac.mol2", "smiles": "COC1=CC2=NN(C3CCN(CCOCCOC4=CC=C5CN(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2C=C1NC(=O)C1=CC=CC(C(F)(F)F)=N1", "label": 0}, "2109": {"pro_comp_id": 1466, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_172_lig_smina_out.mol2", "protac_path": "1466_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(OC4CCC(CN5CCN(CC6=CC=C7N=C(NC(=O)C8=CC=CC(C(F)(F)F)=C8)N([C@H]8CC[C@@H](CO)CC8)C7=C6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": 0}, "2110": {"pro_comp_id": 1467, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_174_lig_smina_out.mol2", "protac_path": "1467_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC(F)=C([C@@H]4C5=C(C[C@@H](C)N4CC(C)(C)F)C4=CC=CC=C4[NH]5)C(F)=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2111": {"pro_comp_id": 1468, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ER_P03372_174_lig_smina_out.mol2", "protac_path": "1468_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCOC3=CC(F)=C([C@@H]4C5=C(C[C@@H](C)N4CC(C)(C)F)C4=CC=CC=C4[NH]5)C(F)=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2112": {"pro_comp_id": 1469, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ER_P03372_174_lig_smina_out.mol2", "protac_path": "1469_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC(F)=C([C@@H]4C5=C(C[C@@H](C)N4CC(C)(C)F)C4=CC=CC=C4[NH]5)C(F)=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2113": {"pro_comp_id": 1470, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ER_P03372_174_lig_smina_out.mol2", "protac_path": "1470_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCCOC3=CC(F)=C([C@@H]4C5=C(C[C@@H](C)N4CC(C)(C)F)C4=CC=CC=C4[NH]5)C(F)=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2114": {"pro_comp_id": 1471, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ER_P03372_174_lig_smina_out.mol2", "protac_path": "1471_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCC(F)(F)CCOC3=CC(F)=C([C@@H]4C5=C(C[C@@H](C)N4CC(C)(C)F)C4=CC=CC=C4[NH]5)C(F)=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2115": {"pro_comp_id": 1472, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ER_P03372_174_lig_smina_out.mol2", "protac_path": "1472_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCCCCOC3=CC(F)=C([C@@H]4C5=C(C[C@@H](C)N4CC(C)(C)F)C4=CC=CC=C4[NH]5)C(F)=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2116": {"pro_comp_id": 1473, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_175_lig_smina_out.mol2", "protac_path": "1473_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCC(=O)N4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2117": {"pro_comp_id": 1473, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_175_lig_smina_out.mol2", "protac_path": "1473_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCC(=O)N4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2118": {"pro_comp_id": 1474, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_175_lig_smina_out.mol2", "protac_path": "1474_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2119": {"pro_comp_id": 1475, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_175_lig_smina_out.mol2", "protac_path": "1475_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2120": {"pro_comp_id": 1476, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_176_lig_smina_out.mol2", "protac_path": "1476_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2121": {"pro_comp_id": 1476, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_176_lig_smina_out.mol2", "protac_path": "1476_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2122": {"pro_comp_id": 1476, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_176_lig_smina_out.mol2", "protac_path": "1476_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2123": {"pro_comp_id": 1477, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1477_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CC(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2124": {"pro_comp_id": 1478, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1478_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C(=O)COCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "2125": {"pro_comp_id": 1479, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1479_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "2126": {"pro_comp_id": 1480, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "1480_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCC(=O)N(C)CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "2127": {"pro_comp_id": 1481, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "1481_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCC(=O)N(C)CCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "2128": {"pro_comp_id": 1482, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "1482_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCC(=O)N(C)CCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "2129": {"pro_comp_id": 1483, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_105_lig_smina_out.mol2", "protac_path": "1483_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(NCCC(=O)N(C)CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "2130": {"pro_comp_id": 1484, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "KRAS_P01116_177_lig_smina_out.mol2", "protac_path": "1484_protac.mol2", "smiles": "CCC(=O)N1CCN(C2=NC(NCCC(=O)N(C)CCOCCOCCOCCOCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "2131": {"pro_comp_id": 1485, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_P01116_177_lig_smina_out.mol2", "protac_path": "1485_protac.mol2", "smiles": "CCC(=O)N1CCN(C2=NC(NCCC(=O)N(C)CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=NC3=C(F)C(C4=CC(O)=CC5=CC=CC=C45)=C(Cl)C=C23)CC1", "label": 0}, "2132": {"pro_comp_id": 1486, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1486_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)CC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2133": {"pro_comp_id": 1487, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1487_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)CC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2134": {"pro_comp_id": 1488, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1488_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)CC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2135": {"pro_comp_id": 1489, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1489_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)CC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2136": {"pro_comp_id": 1490, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1490_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2137": {"pro_comp_id": 1491, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1491_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)CC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2138": {"pro_comp_id": 1492, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1492_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2139": {"pro_comp_id": 1493, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1493_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)CC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2140": {"pro_comp_id": 1494, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1494_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2141": {"pro_comp_id": 1495, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1495_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCNC(=O)CC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2142": {"pro_comp_id": 1496, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1496_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2143": {"pro_comp_id": 1497, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1497_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCNC(=O)CCC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2144": {"pro_comp_id": 1498, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1498_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCNC(=O)CCCC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2145": {"pro_comp_id": 1499, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1499_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2146": {"pro_comp_id": 1500, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1500_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)CCC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2147": {"pro_comp_id": 1501, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1501_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2148": {"pro_comp_id": 1502, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1502_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCN3CCN(CC(=O)NC4=CC=CC(SC5=NC=C(N6CCC(C)(N)CC6)N=C5N)=C4Cl)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2149": {"pro_comp_id": 1503, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1503_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCN3CCN(CC(=O)NC4=CC=CC(SC5=NC=C(N6CCC(C)(N)CC6)N=C5N)=C4Cl)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2150": {"pro_comp_id": 1504, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1504_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)NC3=CC=CC(SC4=NC=C(N5CCC(C)(N)CC5)N=C4N)=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2151": {"pro_comp_id": 1505, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1505_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCN3CCN(C(=O)CCC(=O)NC4=CC=CC(SC5=NC=C(N6CCC(C)(N)CC6)N=C5N)=C4Cl)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2152": {"pro_comp_id": 1506, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1506_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3CCN(C(=O)CCC(=O)NC4=CC=CC(SC5=NC=C(N6CCC(C)(N)CC6)N=C5N)=C4Cl)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2153": {"pro_comp_id": 1507, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1507_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCOC3=CC=C(NC(=O)CCC(=O)NC4=CC=CC(SC5=NC=C(N6CCC(C)(N)CC6)N=C5N)=C4Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2154": {"pro_comp_id": 1508, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_178_lig_smina_out.mol2", "protac_path": "1508_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCN3CCN(CCCCNC(=O)CCC(=O)NC4=CC=CC(SC5=NC=C(N6CCC(C)(N)CC6)N=C5N)=C4Cl)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2155": {"pro_comp_id": 1509, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1509_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2156": {"pro_comp_id": 1509, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1509_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2157": {"pro_comp_id": 1509, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1509_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2163": {"pro_comp_id": 1515, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1515_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3=CC(F)=C(/N=N/C4=C(F)C=C(C(=O)NC[C@@H]5N=C(C6=CC=C(Cl)C=C6)C6=C(SC(C)=C6C)N6C(C)=NN=C56)C=C4F)C(F)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2164": {"pro_comp_id": 1516, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1516_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2165": {"pro_comp_id": 1516, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1516_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2166": {"pro_comp_id": 1516, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1516_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2167": {"pro_comp_id": 1517, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1517_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2168": {"pro_comp_id": 1517, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1517_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2169": {"pro_comp_id": 1517, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1517_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2170": {"pro_comp_id": 1518, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1518_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2171": {"pro_comp_id": 1518, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1518_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2172": {"pro_comp_id": 1518, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1518_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2173": {"pro_comp_id": 1519, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1519_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2174": {"pro_comp_id": 1519, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1519_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2175": {"pro_comp_id": 1519, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1519_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2176": {"pro_comp_id": 1520, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1520_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2177": {"pro_comp_id": 1520, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1520_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2178": {"pro_comp_id": 1520, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1520_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=CC(OC)=C1OCC(=O)NCCCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2179": {"pro_comp_id": 1521, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1521_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCNC(=O)COC1=CC=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2180": {"pro_comp_id": 1521, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1521_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCNC(=O)COC1=CC=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2181": {"pro_comp_id": 1521, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1521_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCNC(=O)COC1=CC=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2182": {"pro_comp_id": 1522, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1522_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2183": {"pro_comp_id": 1522, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1522_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2184": {"pro_comp_id": 1522, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1522_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2185": {"pro_comp_id": 1523, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1523_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCNC(=O)COC1=CC=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2186": {"pro_comp_id": 1523, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1523_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCNC(=O)COC1=CC=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2187": {"pro_comp_id": 1523, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1523_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCNC(=O)COC1=CC=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2188": {"pro_comp_id": 1524, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1524_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)=CC(OC)=C1OCC(=O)NCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2189": {"pro_comp_id": 1524, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1524_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)=CC(OC)=C1OCC(=O)NCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2190": {"pro_comp_id": 1524, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1524_protac.mol2", "smiles": "COC1=CC(/N=N/C2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)=CC(OC)=C1OCC(=O)NCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12", "label": -1}, "2191": {"pro_comp_id": 1525, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1525_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(/N=N/C3=CC=C(NC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2192": {"pro_comp_id": 1525, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1525_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(/N=N/C3=CC=C(NC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2193": {"pro_comp_id": 1525, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1525_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(/N=N/C3=CC=C(NC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2194": {"pro_comp_id": 1526, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1526_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1=CC=C(/N=N/C3=CC=C(NC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2195": {"pro_comp_id": 1526, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1526_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1=CC=C(/N=N/C3=CC=C(NC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2196": {"pro_comp_id": 1526, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1526_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1=CC=C(/N=N/C3=CC=C(NC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2197": {"pro_comp_id": 1527, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1527_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC1=CC=C(/N=N/C3=CC=C(NC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2198": {"pro_comp_id": 1527, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1527_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC1=CC=C(/N=N/C3=CC=C(NC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2199": {"pro_comp_id": 1527, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1527_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC1=CC=C(/N=N/C3=CC=C(NC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2200": {"pro_comp_id": 1528, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1528_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@@H](CC(=O)NC1=CC=C3/N=N\\C4=CC=C(NC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4CCC3=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2201": {"pro_comp_id": 1528, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1528_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@@H](CC(=O)NC1=CC=C3/N=N\\C4=CC=C(NC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4CCC3=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2202": {"pro_comp_id": 1528, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1528_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@@H](CC(=O)NC1=CC=C3/N=N\\C4=CC=C(NC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4CCC3=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "2203": {"pro_comp_id": 1529, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "1529_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(=O)NCCCNC(=O)COC2=C(OC)C=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2OC)=C1", "label": -1}, "2204": {"pro_comp_id": 1530, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "1530_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(=O)NCCCCNC(=O)COC2=C(OC)C=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2OC)=C1", "label": -1}, "2205": {"pro_comp_id": 1531, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "1531_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(=O)NCCCCCNC(=O)COC2=C(OC)C=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2OC)=C1", "label": -1}, "2206": {"pro_comp_id": 1532, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "1532_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(=O)NCCCCCCNC(=O)COC2=C(OC)C=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2OC)=C1", "label": -1}, "2207": {"pro_comp_id": 1533, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "1533_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(=O)NCCNC(=O)COC2=CC=C(/N=N/C3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=C1", "label": -1}, "2208": {"pro_comp_id": 1534, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "1534_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(=O)NC2=CC=C(/N=N/C3=CC=C(NC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C2)=C1", "label": -1}, "2209": {"pro_comp_id": 1535, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1535_protac.mol2", "smiles": "CC1=C(C2=CC=C3CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOC[C@H](NC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)COCCOCCOC3=C2)SC=N1", "label": 1}, "2210": {"pro_comp_id": 1535, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1535_protac.mol2", "smiles": "CC1=C(C2=CC=C3CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOC[C@H](NC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)COCCOCCOC3=C2)SC=N1", "label": 0}, "2211": {"pro_comp_id": 1535, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1535_protac.mol2", "smiles": "CC1=C(C2=CC=C3CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOC[C@H](NC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)COCCOCCOC3=C2)SC=N1", "label": 0}, "2212": {"pro_comp_id": 1536, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1536_protac.mol2", "smiles": "CC1=C(C2=CC=C3CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOC[C@H](NC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)COCCOC3=C2)SC=N1", "label": -1}, "2213": {"pro_comp_id": 1536, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1536_protac.mol2", "smiles": "CC1=C(C2=CC=C3CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOC[C@H](NC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)COCCOC3=C2)SC=N1", "label": -1}, "2214": {"pro_comp_id": 1536, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1536_protac.mol2", "smiles": "CC1=C(C2=CC=C3CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOC[C@H](NC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)COCCOC3=C2)SC=N1", "label": -1}, "2215": {"pro_comp_id": 1537, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "1537_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCOCCOCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "2216": {"pro_comp_id": 1538, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_180_lig_smina_out.mol2", "protac_path": "1538_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC(F)=CC=C8O)C(=O)C7=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2217": {"pro_comp_id": 1539, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "1539_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CCOCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "2218": {"pro_comp_id": 1540, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_181_lig_smina_out.mol2", "protac_path": "1540_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC(F)=CC=C8F)C(=O)C7=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2219": {"pro_comp_id": 1541, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_P00533_175_lig_smina_out.mol2", "protac_path": "1541_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCNC(=O)CN1CCN(C2=CC=C(C3=CC=C4CN(C(C(=O)NC5=NC=CS5)C5=CC=CC=C5)C(=O)C4=C3)C=C2)CC1", "label": -1}, "2220": {"pro_comp_id": 1542, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_P00533_175_lig_smina_out.mol2", "protac_path": "1542_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCNC(=O)CN1CCN(C2=CC=C(C3=CC=C4CN(C(C(=O)NC5=NC=CS5)C5=CC=CC=C5)C(=O)C4=C3)C=C2)CC1", "label": -1}, "2221": {"pro_comp_id": 1543, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_175_lig_smina_out.mol2", "protac_path": "1543_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2222": {"pro_comp_id": 1544, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_175_lig_smina_out.mol2", "protac_path": "1544_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2223": {"pro_comp_id": 1545, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_175_lig_smina_out.mol2", "protac_path": "1545_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCC(=O)N4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2224": {"pro_comp_id": 1546, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_175_lig_smina_out.mol2", "protac_path": "1546_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCC(=O)N4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2225": {"pro_comp_id": 1547, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_175_lig_smina_out.mol2", "protac_path": "1547_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCC(=O)N4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2226": {"pro_comp_id": 1548, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_175_lig_smina_out.mol2", "protac_path": "1548_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2227": {"pro_comp_id": 1549, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_175_lig_smina_out.mol2", "protac_path": "1549_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2228": {"pro_comp_id": 1550, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_176_lig_smina_out.mol2", "protac_path": "1550_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8O)C(=O)C7=C6)C=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2229": {"pro_comp_id": 1551, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "EGFR_P00533_176_lig_smina_out.mol2", "protac_path": "1551_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCOCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=N5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "2230": {"pro_comp_id": 1552, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "EGFR_P00533_176_lig_smina_out.mol2", "protac_path": "1552_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCOCCOCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=N5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "2231": {"pro_comp_id": 1553, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_P00533_176_lig_smina_out.mol2", "protac_path": "1553_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCOCCOCCOCCN4CCN(C5=CC=C(C6=CC=C7CN(C(C(=O)NC8=NC=CS8)C8=CC=CC=C8)C(=O)C7=C6)C=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2232": {"pro_comp_id": 1554, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_176_lig_smina_out.mol2", "protac_path": "1554_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(C5=CC=C6CN(C(C(=O)NC7=NC=CS7)C7=CC=CC=C7)C(=O)C6=C5)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2233": {"pro_comp_id": 1555, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_176_lig_smina_out.mol2", "protac_path": "1555_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCN3CCN(C4=CC=C(C5=CC=C6CN(C(C(=O)NC7=NC=CS7)C7=CC=CC=C7)C(=O)C6=C5)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2234": {"pro_comp_id": 1556, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_184_lig_smina_out.mol2", "protac_path": "1556_protac.mol2", "smiles": "CC(O)(COC1=CC=C(OCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)C(=O)NC1=CC=C(C#N)C(C(F)(F)F)=C1", "label": -1}, "2235": {"pro_comp_id": 1557, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_64_lig_smina_out.mol2", "war_path": "AR_P10275_184_lig_smina_out.mol2", "protac_path": "1557_protac.mol2", "smiles": "CC(O)(COC1=CC=C(OCCOCCOCCOCCOC2=CC=CC3=C2CN([C@H]2CCC(=O)NC2=O)C3=O)C=C1)C(=O)NC1=CC=C(C#N)C(C(F)(F)F)=C1", "label": -1}, "2236": {"pro_comp_id": 1558, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_182_lig_smina_out.mol2", "protac_path": "1558_protac.mol2", "smiles": "CN1C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=O)C1(C)C1=CC=C(OCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "2237": {"pro_comp_id": 1559, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_64_lig_smina_out.mol2", "war_path": "AR_P10275_182_lig_smina_out.mol2", "protac_path": "1559_protac.mol2", "smiles": "CN1C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=O)C1(C)C1=CC=C(OCCOCCOCCOCCOC2=CC=CC3=C2CN([C@H]2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "2238": {"pro_comp_id": 1560, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "1560_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(OCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": 0}, "2239": {"pro_comp_id": 1561, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_64_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "1561_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(OCCOCCOCCOCCOC2=CC=CC3=C2CN([C@H]2CCC(=O)NC2=O)C3=O)C=C1", "label": 0}, "2240": {"pro_comp_id": 1562, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "1562_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCCCOC3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2241": {"pro_comp_id": 1563, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "1563_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCC(F)(F)C(F)(F)C(F)(F)COCCCOC3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2242": {"pro_comp_id": 1564, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "1564_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOC3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2243": {"pro_comp_id": 1565, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "1565_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOC3=CC=C(C4=CC=C(N5C(=S)N(C6=CC=C(C#N)C(C(F)(F)F)=C6)C(=O)C5(C)C)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2244": {"pro_comp_id": 1566, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "1566_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCC(F)(F)COC3=CC=C(C4=CC=C(N5C(=S)N(C6=CC=C(C#N)C(C(F)(F)F)=C6)C(=O)C5(C)C)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2245": {"pro_comp_id": 1567, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "1567_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCC(F)(F)C(F)(F)COC3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2246": {"pro_comp_id": 1568, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_183_lig_smina_out.mol2", "protac_path": "1568_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOC3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(C(F)(F)F)=C5)C4(C)C)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2247": {"pro_comp_id": 1569, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_183_lig_smina_out.mol2", "protac_path": "1569_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCOC3=CC=C(C(=O)N[C@H]4C(C)(C)[C@H](OC5=CC=C(C#N)C(C(F)(F)F)=C5)C4(C)C)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2248": {"pro_comp_id": 1570, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_185_lig_smina_out.mol2", "protac_path": "1570_protac.mol2", "smiles": "CNC1=CC=C(C2=NC3=CC=C(OCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3S2)C=C1", "label": -1}, "2249": {"pro_comp_id": 1571, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_185_lig_smina_out.mol2", "protac_path": "1571_protac.mol2", "smiles": "CNC1=CC=C(C2=NC3=CC=C(OCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3S2)C=C1", "label": -1}, "2250": {"pro_comp_id": 1572, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_185_lig_smina_out.mol2", "protac_path": "1572_protac.mol2", "smiles": "CNC1=CC=C(C2=NC3=CC=C(OCCOCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3S2)C=C1", "label": -1}, "2251": {"pro_comp_id": 1573, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_186_lig_smina_out.mol2", "protac_path": "1573_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(CN4C(=O)/C(=C/C=C/C5=CC=C([N+](=O)[O-])C=C5)C5=CC=CC=C54)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2252": {"pro_comp_id": 1574, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_187_lig_smina_out.mol2", "protac_path": "1574_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCN(CCCO[C@H]5C[C@H](OC6=CC=C7NC8=CC=C([N+](=O)[O-])C=C8SC7=C6)C5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "2253": {"pro_comp_id": 1575, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_187_lig_smina_out.mol2", "protac_path": "1575_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3CCN(CCN4CCC(O[C@H]5C[C@H](OC6=CC=C7NC8=CC=C([N+](=O)[O-])C=C8SC7=C6)C5)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2254": {"pro_comp_id": 1576, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKA_P04629_188_lig_smina_out.mol2", "protac_path": "1576_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCC(=O)N4CCN(C5=CC=C(C(=O)NC6=N[NH]C7=CC=C(CC8=CC(F)=CC(F)=C8)C=C67)C(NC6CCOCC6)=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2255": {"pro_comp_id": 1576, "tar_path": "TRKB_Q16620.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKB_Q16620_188_lig_smina_out.mol2", "protac_path": "1576_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCC(=O)N4CCN(C5=CC=C(C(=O)NC6=N[NH]C7=CC=C(CC8=CC(F)=CC(F)=C8)C=C67)C(NC6CCOCC6)=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2256": {"pro_comp_id": 1576, "tar_path": "TRKC_Q16288.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKC_Q16288_188_lig_smina_out.mol2", "protac_path": "1576_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCC(=O)N4CCN(C5=CC=C(C(=O)NC6=N[NH]C7=CC=C(CC8=CC(F)=CC(F)=C8)C=C67)C(NC6CCOCC6)=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2257": {"pro_comp_id": 1577, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKA_P04629_188_lig_smina_out.mol2", "protac_path": "1577_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCOCCOCCOCCC(=O)N4CCN(C5=CC=C(C(=O)NC6=N[NH]C7=CC=C(CC8=CC(F)=CC(F)=C8)C=C67)C(NC6CCOCC6)=C5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "2258": {"pro_comp_id": 1577, "tar_path": "TRKB_Q16620.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKB_Q16620_188_lig_smina_out.mol2", "protac_path": "1577_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCOCCOCCOCCC(=O)N4CCN(C5=CC=C(C(=O)NC6=N[NH]C7=CC=C(CC8=CC(F)=CC(F)=C8)C=C67)C(NC6CCOCC6)=C5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "2259": {"pro_comp_id": 1577, "tar_path": "TRKC_Q16288.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKC_Q16288_188_lig_smina_out.mol2", "protac_path": "1577_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCOCCOCCOCCC(=O)N4CCN(C5=CC=C(C(=O)NC6=N[NH]C7=CC=C(CC8=CC(F)=CC(F)=C8)C=C67)C(NC6CCOCC6)=C5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "2260": {"pro_comp_id": 1578, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1578_protac.mol2", "smiles": "O=C(CN1CCN(C2=CC=CC(C3=CN=C4C=CC(N5CCC[C@@H]5C5=CC=CC(F)=C5)=NN34)=N2)CC1)NCCNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "2261": {"pro_comp_id": 1578, "tar_path": "TRKB_Q16620.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKB_Q16620_189_lig_smina_out.mol2", "protac_path": "1578_protac.mol2", "smiles": "O=C(CN1CCN(C2=CC=CC(C3=CN=C4C=CC(N5CCC[C@@H]5C5=CC=CC(F)=C5)=NN34)=N2)CC1)NCCNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "2262": {"pro_comp_id": 1578, "tar_path": "TRKC_Q16288.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKC_Q16288_189_lig_smina_out.mol2", "protac_path": "1578_protac.mol2", "smiles": "O=C(CN1CCN(C2=CC=CC(C3=CN=C4C=CC(N5CCC[C@@H]5C5=CC=CC(F)=C5)=NN34)=N2)CC1)NCCNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "2263": {"pro_comp_id": 1579, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1579_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCN4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "2264": {"pro_comp_id": 1579, "tar_path": "TRKB_Q16620.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKB_Q16620_189_lig_smina_out.mol2", "protac_path": "1579_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCN4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "2265": {"pro_comp_id": 1579, "tar_path": "TRKC_Q16288.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKC_Q16288_189_lig_smina_out.mol2", "protac_path": "1579_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCN4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "2266": {"pro_comp_id": 1580, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1580_protac.mol2", "smiles": "O=C(CN1CCN(C2=CC=CC(C3=CN=C4C=CC(N5CCC[C@@H]5C5=CC=CC(F)=C5)=NN34)=N2)CC1)NCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2267": {"pro_comp_id": 1580, "tar_path": "TRKB_Q16620.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKB_Q16620_189_lig_smina_out.mol2", "protac_path": "1580_protac.mol2", "smiles": "O=C(CN1CCN(C2=CC=CC(C3=CN=C4C=CC(N5CCC[C@@H]5C5=CC=CC(F)=C5)=NN34)=N2)CC1)NCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2268": {"pro_comp_id": 1580, "tar_path": "TRKC_Q16288.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKC_Q16288_189_lig_smina_out.mol2", "protac_path": "1580_protac.mol2", "smiles": "O=C(CN1CCN(C2=CC=CC(C3=CN=C4C=CC(N5CCC[C@@H]5C5=CC=CC(F)=C5)=NN34)=N2)CC1)NCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2269": {"pro_comp_id": 1581, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1581_protac.mol2", "smiles": "O=C(CN1CCN(C2=CC=CC(C3=CN=C4C=CC(N5CCC[C@@H]5C5=CC=CC(F)=C5)=NN34)=N2)CC1)NCCOCCNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "2270": {"pro_comp_id": 1581, "tar_path": "TRKB_Q16620.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKB_Q16620_189_lig_smina_out.mol2", "protac_path": "1581_protac.mol2", "smiles": "O=C(CN1CCN(C2=CC=CC(C3=CN=C4C=CC(N5CCC[C@@H]5C5=CC=CC(F)=C5)=NN34)=N2)CC1)NCCOCCNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "2271": {"pro_comp_id": 1581, "tar_path": "TRKC_Q16288.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKC_Q16288_189_lig_smina_out.mol2", "protac_path": "1581_protac.mol2", "smiles": "O=C(CN1CCN(C2=CC=CC(C3=CN=C4C=CC(N5CCC[C@@H]5C5=CC=CC(F)=C5)=NN34)=N2)CC1)NCCOCCNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "2272": {"pro_comp_id": 1582, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1582_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "2273": {"pro_comp_id": 1582, "tar_path": "TRKB_Q16620.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKB_Q16620_189_lig_smina_out.mol2", "protac_path": "1582_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "2274": {"pro_comp_id": 1582, "tar_path": "TRKC_Q16288.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "TRKC_Q16288_189_lig_smina_out.mol2", "protac_path": "1582_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "2275": {"pro_comp_id": 1583, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1583_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CC(C(=O)N5CCN(C6=CC=CC(C7=CN=C8C=CC(N9CCC[C@@H]9C9=CC=CC(F)=C9)=NN78)=N6)CC5)C4)C=C3C2=O)C(=O)N1", "label": -1}, "2276": {"pro_comp_id": 1583, "tar_path": "TRKB_Q16620.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TRKB_Q16620_189_lig_smina_out.mol2", "protac_path": "1583_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CC(C(=O)N5CCN(C6=CC=CC(C7=CN=C8C=CC(N9CCC[C@@H]9C9=CC=CC(F)=C9)=NN78)=N6)CC5)C4)C=C3C2=O)C(=O)N1", "label": -1}, "2277": {"pro_comp_id": 1583, "tar_path": "TRKC_Q16288.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TRKC_Q16288_189_lig_smina_out.mol2", "protac_path": "1583_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CC(C(=O)N5CCN(C6=CC=CC(C7=CN=C8C=CC(N9CCC[C@@H]9C9=CC=CC(F)=C9)=NN78)=N6)CC5)C4)C=C3C2=O)C(=O)N1", "label": -1}, "2278": {"pro_comp_id": 1584, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_191_lig_smina_out.mol2", "protac_path": "1584_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCCCCOC3=CC=C(N4C(=S)N(C5=CN=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2279": {"pro_comp_id": 1585, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "1585_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCCCCOC3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2280": {"pro_comp_id": 1586, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_190_lig_smina_out.mol2", "protac_path": "1586_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCCCCOC3=C(F)C=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2281": {"pro_comp_id": 1587, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "1587_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCCCOC3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2282": {"pro_comp_id": 1588, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_191_lig_smina_out.mol2", "protac_path": "1588_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCCCOC3=CC=C(N4C(=S)N(C5=CN=C(C#N)C(C(F)(F)F)=C5)C(=O)C4(C)C)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2283": {"pro_comp_id": 1589, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_192_lig_smina_out.mol2", "protac_path": "1589_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCCCOC3=CC=C(N4C(=S)N(C5=CC=C(C#N)C(Cl)=C5)C(=O)C4(C)C)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2284": {"pro_comp_id": 1590, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "1590_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCCCOC3=CC=C(C4=CC=C(N5C(=S)N(C6=CC=C(C#N)C(C(F)(F)F)=C6)C(=O)C5(C)C)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2285": {"pro_comp_id": 1591, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "RNF114_Q9Y508.pdb", "e3_lig_path": "RNF114_Q9Y508_65_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1591_protac.mol2", "smiles": "COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=C(C5=CC=C(C(=O)NCCOCCOCCOCCNC(=O)C[C@@H]6N=C(C7=CC=C(Cl)C=C7)C7=C(SC(C)=C7C)N7C(C)=NN=C67)C=C5)OC=C4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23", "label": -1}, "2286": {"pro_comp_id": 1592, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "RNF114_Q9Y508.pdb", "e3_lig_path": "RNF114_Q9Y508_65_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1592_protac.mol2", "smiles": "COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=C(C5=CC=C(C(=O)NCCCNC(=O)C[C@@H]6N=C(C7=CC=C(Cl)C=C7)C7=C(SC(C)=C7C)N7C(C)=NN=C67)C=C5)OC=C4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23", "label": -1}, "2287": {"pro_comp_id": 1593, "tar_path": "PDEdelta_O43924.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDEdelta_O43924_194_lig_smina_out.mol2", "protac_path": "1593_protac.mol2", "smiles": "CC1=CC=C(N2N=C3C(=O)N(CCCC(=O)NCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=C(C)C3=C2C)C=C1", "label": 0}, "2288": {"pro_comp_id": 1594, "tar_path": "PDEdelta_O43924.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDEdelta_O43924_194_lig_smina_out.mol2", "protac_path": "1594_protac.mol2", "smiles": "CC1=CC=C(N2N=C3C(=O)N(CCCC(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=C(C)C3=C2C)C=C1", "label": 0}, "2289": {"pro_comp_id": 1595, "tar_path": "PDEdelta_O43924.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDEdelta_O43924_194_lig_smina_out.mol2", "protac_path": "1595_protac.mol2", "smiles": "CC1=CC=C(N2N=C3C(=O)N(CCCC(=O)NCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=C(C)C3=C2C)C=C1", "label": 0}, "2290": {"pro_comp_id": 1596, "tar_path": "PDEdelta_O43924.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDEdelta_O43924_194_lig_smina_out.mol2", "protac_path": "1596_protac.mol2", "smiles": "CC1=CC=C(N2N=C3C(=O)N(CCCC(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=C(C)C3=C2C)C=C1", "label": 0}, "2291": {"pro_comp_id": 1597, "tar_path": "PDEdelta_O43924.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDEdelta_O43924_194_lig_smina_out.mol2", "protac_path": "1597_protac.mol2", "smiles": "CC1=CC=C(N2N=C3C(=O)N(CCCC(=O)NCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=C(C)C3=C2C)C=C1", "label": 0}, "2292": {"pro_comp_id": 1598, "tar_path": "PDEdelta_O43924.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDEdelta_O43924_194_lig_smina_out.mol2", "protac_path": "1598_protac.mol2", "smiles": "CC1=CC=C(N2N=C3C(=O)N(CCCC(=O)NCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=C(C)C3=C2C)C=C1", "label": 0}, "2293": {"pro_comp_id": 1599, "tar_path": "PDEdelta_O43924.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDEdelta_O43924_194_lig_smina_out.mol2", "protac_path": "1599_protac.mol2", "smiles": "CC1=CC=C(N2N=C3C(=O)N(CCCC(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=C(C)C3=C2C)C=C1", "label": 0}, "2294": {"pro_comp_id": 1600, "tar_path": "PDEdelta_O43924.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDEdelta_O43924_194_lig_smina_out.mol2", "protac_path": "1600_protac.mol2", "smiles": "CC1=CC=C(N2N=C3C(=O)N(CCCC(=O)NCCCOCCOCCOCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=C(C)C3=C2C)C=C1", "label": 0}, "2295": {"pro_comp_id": 1601, "tar_path": "PDEdelta_O43924.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "PDEdelta_O43924_194_lig_smina_out.mol2", "protac_path": "1601_protac.mol2", "smiles": "CC1=CC=C(N2N=C3C(=O)N(CCCC(=O)NCCCCCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)N=C(C)C3=C2C)C=C1", "label": 0}, "2324": {"pro_comp_id": 1625, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1625_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2325": {"pro_comp_id": 1626, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1626_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCNC(=O)C2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2326": {"pro_comp_id": 1627, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1627_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2327": {"pro_comp_id": 1628, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1628_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCOCCOCCNC(=O)C2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2328": {"pro_comp_id": 1629, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1629_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCOCCOCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2329": {"pro_comp_id": 1630, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1630_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2330": {"pro_comp_id": 1631, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1631_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2331": {"pro_comp_id": 1632, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1632_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CCCC(=O)NCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2332": {"pro_comp_id": 1633, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1633_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CCCC(=O)NCCOCCOCCNC(=O)C3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2333": {"pro_comp_id": 1634, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1634_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CCCC(=O)NCCCCCCC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2334": {"pro_comp_id": 1635, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1635_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CCCC(=O)NCCCCCC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2335": {"pro_comp_id": 1636, "tar_path": "p38beta_Q15759.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "p38beta_Q15759_198_lig_smina_out.mol2", "protac_path": "1636_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CCCC(=O)NCCCCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": 1}, "2336": {"pro_comp_id": 1636, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1636_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CCCC(=O)NCCCCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": 1}, "2337": {"pro_comp_id": 1637, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1637_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CCCC(=O)NCCCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2338": {"pro_comp_id": 1638, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1638_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCC2=CN(CCCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2339": {"pro_comp_id": 1639, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1639_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCC2=CN(CCCC(=O)NCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2340": {"pro_comp_id": 1640, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1640_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCC2=CN(CCCC(=O)NCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2341": {"pro_comp_id": 1641, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1641_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCC2=CN(CCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2342": {"pro_comp_id": 1642, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1642_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CCCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2343": {"pro_comp_id": 1643, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1643_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCC2=CN(CCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2344": {"pro_comp_id": 1644, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1644_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CCCC(=O)NCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2345": {"pro_comp_id": 1645, "tar_path": "p38beta_Q15759.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38beta_Q15759_198_lig_smina_out.mol2", "protac_path": "1645_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": 1}, "2346": {"pro_comp_id": 1645, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1645_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": 1}, "2347": {"pro_comp_id": 1646, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1646_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "2348": {"pro_comp_id": 1647, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "1647_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCCCC2=CN(CC[C@H]([NH3+])C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O.[Cl-]", "label": -1}, "2350": {"pro_comp_id": 1649, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_199_lig_smina_out.mol2", "protac_path": "1649_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCC#CC3=CC=C(OCCCC4=C(C(=O)O)N=C(N5CCC6=CC=CC(C(=O)NC7=NC8=CC=CC=C8S7)=C6C5)S4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2351": {"pro_comp_id": 1650, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "1650_protac.mol2", "smiles": "NC(=O)C1=C(N)N([C@@H]2CCCN(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)N=C1C1=CC=C(OC2=CC=C(F)C=C2F)C=C1", "label": 1}, "2352": {"pro_comp_id": 1651, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "1651_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": 0}, "2353": {"pro_comp_id": 1651, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "1651_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": -1}, "2354": {"pro_comp_id": 1651, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "1651_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": -1}, "2355": {"pro_comp_id": 1651, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "1651_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": -1}, "2356": {"pro_comp_id": 1651, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "1651_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": 0}, "2357": {"pro_comp_id": 1651, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "1651_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": 0}, "2358": {"pro_comp_id": 1652, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "1652_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": 0}, "2359": {"pro_comp_id": 1652, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "1652_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": 1}, "2360": {"pro_comp_id": 1652, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "1652_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": 1}, "2361": {"pro_comp_id": 1653, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "1653_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": 0}, "2362": {"pro_comp_id": 1653, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "1653_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": -1}, "2363": {"pro_comp_id": 1653, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "1653_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": -1}, "2364": {"pro_comp_id": 1653, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "1653_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": -1}, "2365": {"pro_comp_id": 1653, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "1653_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": 1}, "2366": {"pro_comp_id": 1653, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "1653_protac.mol2", "smiles": "CC(=O)N1C2=CC=C(C3=CC=C(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)C=C2[C@H](NC2=CC=C(Cl)C=C2)C[C@@H]1C", "label": 1}, "2367": {"pro_comp_id": 1654, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "1654_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2368": {"pro_comp_id": 1654, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "1654_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2369": {"pro_comp_id": 1654, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1654_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2370": {"pro_comp_id": 1655, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_201_lig_smina_out.mol2", "protac_path": "1655_protac.mol2", "smiles": "COC1=CC(C(=O)NCCOCCOCCOCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(C(F)(F)F)C(OC2=CC=CC3=C2C(=O)CC3)=N1", "label": 1}, "2371": {"pro_comp_id": 1655, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_201_lig_smina_out.mol2", "protac_path": "1655_protac.mol2", "smiles": "COC1=CC(C(=O)NCCOCCOCCOCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(C(F)(F)F)C(OC2=CC=CC3=C2C(=O)CC3)=N1", "label": 1}, "2372": {"pro_comp_id": 1655, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_201_lig_smina_out.mol2", "protac_path": "1655_protac.mol2", "smiles": "COC1=CC(C(=O)NCCOCCOCCOCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(C(F)(F)F)C(OC2=CC=CC3=C2C(=O)CC3)=N1", "label": 1}, "2373": {"pro_comp_id": 1655, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_201_lig_smina_out.mol2", "protac_path": "1655_protac.mol2", "smiles": "COC1=CC(C(=O)NCCOCCOCCOCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1NC1=NC=C(C(F)(F)F)C(OC2=CC=CC3=C2C(=O)CC3)=N1", "label": 1}, "2374": {"pro_comp_id": 1656, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FAK_Q05397_201_lig_smina_out.mol2", "protac_path": "1656_protac.mol2", "smiles": "COC1=CC(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1NC1=NC=C(C(F)(F)F)C(OC2=CC=CC3=C2C(=O)CC3)=N1", "label": 1}, "2375": {"pro_comp_id": 1656, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FAK_Q05397_201_lig_smina_out.mol2", "protac_path": "1656_protac.mol2", "smiles": "COC1=CC(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1NC1=NC=C(C(F)(F)F)C(OC2=CC=CC3=C2C(=O)CC3)=N1", "label": 1}, "2376": {"pro_comp_id": 1656, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FAK_Q05397_201_lig_smina_out.mol2", "protac_path": "1656_protac.mol2", "smiles": "COC1=CC(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1NC1=NC=C(C(F)(F)F)C(OC2=CC=CC3=C2C(=O)CC3)=N1", "label": 1}, "2377": {"pro_comp_id": 1656, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FAK_Q05397_201_lig_smina_out.mol2", "protac_path": "1656_protac.mol2", "smiles": "COC1=CC(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1NC1=NC=C(C(F)(F)F)C(OC2=CC=CC3=C2C(=O)CC3)=N1", "label": 1}, "2378": {"pro_comp_id": 1657, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_202_lig_smina_out.mol2", "protac_path": "1657_protac.mol2", "smiles": "C=C(F)C(=O)N1CCN(C2=NC(OC[C@@H]3CCCN3CCC(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=NC3=C2CCN(C2=CC=CC4=CC=CC(Cl)=C24)C3)C[C@@H]1CC#N", "label": 0}, "2379": {"pro_comp_id": 1658, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_202_lig_smina_out.mol2", "protac_path": "1658_protac.mol2", "smiles": "C=C(F)C(=O)N1CCN(C2=NC(OC[C@@H]3CCCN3CCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=NC3=C2CCN(C2=CC=CC4=CC=CC(Cl)=C24)C3)C[C@@H]1CC#N", "label": 0}, "2380": {"pro_comp_id": 1658, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_202_lig_smina_out.mol2", "protac_path": "1658_protac.mol2", "smiles": "C=C(F)C(=O)N1CCN(C2=NC(OC[C@@H]3CCCN3CCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=NC3=C2CCN(C2=CC=CC4=CC=CC(Cl)=C24)C3)C[C@@H]1CC#N", "label": 0}, "2381": {"pro_comp_id": 1659, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_202_lig_smina_out.mol2", "protac_path": "1659_protac.mol2", "smiles": "C=C(F)C(=O)N1CCN(C2=NC(OC[C@@H]3CCCN3CCC(=O)NCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=NC3=C2CCN(C2=CC=CC4=CC=CC(Cl)=C24)C3)C[C@@H]1CC#N", "label": 0}, "2382": {"pro_comp_id": 1660, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_202_lig_smina_out.mol2", "protac_path": "1660_protac.mol2", "smiles": "C=C(F)C(=O)N1CCN(C2=NC(OC[C@@H]3CCCN3CCCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=NC3=C2CCN(C2=CC=CC4=CC=CC(Cl)=C24)C3)C[C@@H]1CC#N", "label": 0}, "2383": {"pro_comp_id": 1661, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_202_lig_smina_out.mol2", "protac_path": "1661_protac.mol2", "smiles": "C=C(F)C(=O)N1CCN(C2=NC(OC[C@@H]3CCCN3CCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=NC3=C2CCN(C2=CC=CC4=CC=CC(Cl)=C24)C3)C[C@@H]1CC#N", "label": 0}, "2384": {"pro_comp_id": 1662, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_202_lig_smina_out.mol2", "protac_path": "1662_protac.mol2", "smiles": "C=C(F)C(=O)N1CCN(C2=NC(OC[C@@H]3CCCN3CCC(=O)NCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=NC3=C2CCN(C2=CC=CC4=CC=CC(Cl)=C24)C3)C[C@@H]1CC#N", "label": 0}, "2385": {"pro_comp_id": 1663, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1663_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "2386": {"pro_comp_id": 1664, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1664_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "2387": {"pro_comp_id": 1665, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1665_protac.mol2", "smiles": "O=C(CCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "2388": {"pro_comp_id": 1666, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1666_protac.mol2", "smiles": "O=C(CCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "2389": {"pro_comp_id": 1667, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1667_protac.mol2", "smiles": "O=C(CCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "2390": {"pro_comp_id": 1668, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1668_protac.mol2", "smiles": "O=C(CCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "2391": {"pro_comp_id": 1669, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1669_protac.mol2", "smiles": "O=C(CCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "2392": {"pro_comp_id": 1670, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1670_protac.mol2", "smiles": "O=C(CCCCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "2393": {"pro_comp_id": 1671, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1671_protac.mol2", "smiles": "O=C(CCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2394": {"pro_comp_id": 1672, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1672_protac.mol2", "smiles": "O=C(CCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2395": {"pro_comp_id": 1673, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1673_protac.mol2", "smiles": "O=C(CCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2396": {"pro_comp_id": 1674, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1674_protac.mol2", "smiles": "O=C(CCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2397": {"pro_comp_id": 1675, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1675_protac.mol2", "smiles": "O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "2398": {"pro_comp_id": 1675, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1675_protac.mol2", "smiles": "O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "2399": {"pro_comp_id": 1675, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1675_protac.mol2", "smiles": "O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "2400": {"pro_comp_id": 1675, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1675_protac.mol2", "smiles": "O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2401": {"pro_comp_id": 1676, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1676_protac.mol2", "smiles": "O=C(CCCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2402": {"pro_comp_id": 1677, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1677_protac.mol2", "smiles": "O=C(CCCCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2403": {"pro_comp_id": 1678, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1678_protac.mol2", "smiles": "O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2404": {"pro_comp_id": 1679, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1679_protac.mol2", "smiles": "O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2405": {"pro_comp_id": 1680, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1680_protac.mol2", "smiles": "O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2406": {"pro_comp_id": 1681, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1681_protac.mol2", "smiles": "O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2407": {"pro_comp_id": 1682, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1682_protac.mol2", "smiles": "O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCCOCCOCCOCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2408": {"pro_comp_id": 1683, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1683_protac.mol2", "smiles": "O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "2409": {"pro_comp_id": 1684, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1684_protac.mol2", "smiles": "O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2410": {"pro_comp_id": 1685, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1685_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)N3CCN(C(=O)C4=CC(CC5=N[NH]C(=O)C6=CC=CC=C56)=CC=C4F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2411": {"pro_comp_id": 1686, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1686_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)CCCCCCCCCCC(=O)N3CCN(C(=O)C4=CC(CC5=N[NH]C(=O)C6=CC=CC=C56)=CC=C4F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2412": {"pro_comp_id": 1687, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1687_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)CCCCCCCCCCC(=O)N3CCN(C(=O)C4=CC(CC5=N[NH]C(=O)C6=CC=CC=C56)=CC=C4F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2413": {"pro_comp_id": 1688, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "1688_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)CCCCCCCCCCC(=O)N3CCN(C(=O)C4=CC(CC5=N[NH]C(=O)C6=CC=CC=C56)=CC=C4F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2414": {"pro_comp_id": 1689, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1689_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": 1}, "2415": {"pro_comp_id": 1690, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1690_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": 1}, "2416": {"pro_comp_id": 1691, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1691_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": 1}, "2417": {"pro_comp_id": 1692, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1692_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": 1}, "2418": {"pro_comp_id": 1693, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1693_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": 1}, "2419": {"pro_comp_id": 1693, "tar_path": "TRKB_Q16620.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKB_Q16620_189_lig_smina_out.mol2", "protac_path": "1693_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2420": {"pro_comp_id": 1693, "tar_path": "TRKC_Q16288.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKC_Q16288_189_lig_smina_out.mol2", "protac_path": "1693_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2421": {"pro_comp_id": 1694, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1694_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": 1}, "2422": {"pro_comp_id": 1695, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1695_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": 1}, "2423": {"pro_comp_id": 1696, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1696_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": 1}, "2424": {"pro_comp_id": 1696, "tar_path": "TRKB_Q16620.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKB_Q16620_189_lig_smina_out.mol2", "protac_path": "1696_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2425": {"pro_comp_id": 1696, "tar_path": "TRKC_Q16288.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKC_Q16288_189_lig_smina_out.mol2", "protac_path": "1696_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2426": {"pro_comp_id": 1697, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1697_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": 1}, "2427": {"pro_comp_id": 1698, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1698_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": 1}, "2428": {"pro_comp_id": 1699, "tar_path": "TRKA_P04629.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRKA_P04629_189_lig_smina_out.mol2", "protac_path": "1699_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCC(=O)N4CCN(C5=CC=CC(C6=CN=C7C=CC(N8CCC[C@@H]8C8=CC=CC(F)=C8)=NN67)=N5)CC4)=C3C2=O)C(=O)N1", "label": 1}, "2429": {"pro_comp_id": 1700, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1700_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(=O)N3CCN([C@H]4CC[C@@H](NC5=NC=NN6C=CC(C(C)C)=C56)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2430": {"pro_comp_id": 1701, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1701_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N3CCN([C@H]4CC[C@@H](NC5=NC=NN6C=CC(C(C)C)=C56)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2431": {"pro_comp_id": 1702, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1702_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N3CCN([C@H]4CC[C@@H](NC5=NC=NN6C=CC(C(C)C)=C56)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2432": {"pro_comp_id": 1703, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1703_protac.mol2", "smiles": "CC(C)C1=C2C(N[C@H]3CC[C@@H](N4CCN(C(=O)CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)=NC=NN2C=C1", "label": -1}, "2433": {"pro_comp_id": 1704, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1704_protac.mol2", "smiles": "CC(C)C1=C2C(N[C@H]3CC[C@@H](N4CCN(C(=O)CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)=NC=NN2C=C1", "label": -1}, "2434": {"pro_comp_id": 1705, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1705_protac.mol2", "smiles": "CC(C)C1=C2C(N[C@H]3CC[C@@H](N4CCN(C(=O)CCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)=NC=NN2C=C1", "label": -1}, "2435": {"pro_comp_id": 1706, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1706_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCC(=O)N3CCN([C@H]4CC[C@@H](NC5=NC=NN6C=CC(C(C)C)=C56)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2436": {"pro_comp_id": 1707, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1707_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCC(=O)N3CCN([C@H]4CC[C@@H](NC5=NC=NN6C=CC(C(C)C)=C56)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2437": {"pro_comp_id": 1708, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1708_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)CCC(=O)N3CCN([C@H]4CC[C@@H](NC5=NC=NN6C=CC(C(C)C)=C56)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2438": {"pro_comp_id": 1709, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1709_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)CCC(=O)N3CCN([C@H]4CC[C@@H](NC5=NC=NN6C=CC(C(C)C)=C56)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2439": {"pro_comp_id": 1710, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1710_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCC(=O)N3CCN([C@H]4CC[C@@H](NC5=NC=NN6C=CC(C(C)C)=C56)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2440": {"pro_comp_id": 1711, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1711_protac.mol2", "smiles": "CC(C)C1=C2C(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)=NC=NN2C=C1", "label": -1}, "2441": {"pro_comp_id": 1712, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1712_protac.mol2", "smiles": "CC(C)C1=C2C(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)=NC=NN2C=C1", "label": -1}, "2442": {"pro_comp_id": 1713, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1713_protac.mol2", "smiles": "CC(C)C1=C2C(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)=NC=NN2C=C1", "label": -1}, "2443": {"pro_comp_id": 1714, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1714_protac.mol2", "smiles": "CC(C)C1=C2C(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)=NC=NN2C=C1", "label": -1}, "2444": {"pro_comp_id": 1715, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1715_protac.mol2", "smiles": "CC(C)C1=C2C(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)=NC=NN2C=C1", "label": -1}, "2445": {"pro_comp_id": 1716, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1716_protac.mol2", "smiles": "CC(C)C1=C2C(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CN6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)CC4)CC3)=NC=NN2C=C1", "label": 0}, "2446": {"pro_comp_id": 1717, "tar_path": "IRAK3_Q9Y616.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK3_Q9Y616_217_lig_smina_out.mol2", "protac_path": "1717_protac.mol2", "smiles": "CC(C)C1=C2C(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)CC4)CC3)=NC=NN2C=C1", "label": 1}, "2447": {"pro_comp_id": 1718, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1718_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2448": {"pro_comp_id": 1718, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1718_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2449": {"pro_comp_id": 1719, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1719_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2450": {"pro_comp_id": 1719, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1719_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2451": {"pro_comp_id": 1720, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1720_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2452": {"pro_comp_id": 1720, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1720_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2453": {"pro_comp_id": 1721, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1721_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2454": {"pro_comp_id": 1721, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1721_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2455": {"pro_comp_id": 1722, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1722_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2456": {"pro_comp_id": 1722, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1722_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2457": {"pro_comp_id": 1723, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1723_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2458": {"pro_comp_id": 1723, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1723_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2459": {"pro_comp_id": 1724, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1724_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2460": {"pro_comp_id": 1724, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1724_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2461": {"pro_comp_id": 1725, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1725_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2462": {"pro_comp_id": 1725, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1725_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2463": {"pro_comp_id": 1726, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1726_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2464": {"pro_comp_id": 1726, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1726_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2465": {"pro_comp_id": 1727, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1727_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2466": {"pro_comp_id": 1727, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1727_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2467": {"pro_comp_id": 1728, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1728_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2468": {"pro_comp_id": 1728, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1728_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2469": {"pro_comp_id": 1729, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1729_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2470": {"pro_comp_id": 1729, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1729_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2471": {"pro_comp_id": 1730, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1730_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2472": {"pro_comp_id": 1730, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1730_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2473": {"pro_comp_id": 1731, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1731_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2474": {"pro_comp_id": 1731, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1731_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2475": {"pro_comp_id": 1732, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1732_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2476": {"pro_comp_id": 1732, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1732_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2477": {"pro_comp_id": 1733, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1733_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2478": {"pro_comp_id": 1733, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1733_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCNCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2479": {"pro_comp_id": 1734, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1734_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCN(C)CCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2480": {"pro_comp_id": 1734, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1734_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCN(C)CCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2481": {"pro_comp_id": 1735, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1735_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNCCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2482": {"pro_comp_id": 1735, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1735_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNCCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2483": {"pro_comp_id": 1736, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1736_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2484": {"pro_comp_id": 1736, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1736_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2485": {"pro_comp_id": 1737, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1737_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCNCCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2486": {"pro_comp_id": 1737, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1737_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCNCCCCONC(=O)C3=CC=C(F)C(F)=C3NC3=CC=C(I)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2487": {"pro_comp_id": 1738, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1738_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2488": {"pro_comp_id": 1738, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1738_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2489": {"pro_comp_id": 1739, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1739_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2490": {"pro_comp_id": 1739, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1739_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2491": {"pro_comp_id": 1740, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1740_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2492": {"pro_comp_id": 1740, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1740_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2493": {"pro_comp_id": 1741, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1741_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2494": {"pro_comp_id": 1741, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1741_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2495": {"pro_comp_id": 1742, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1742_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2496": {"pro_comp_id": 1742, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1742_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2497": {"pro_comp_id": 1743, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1743_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2498": {"pro_comp_id": 1743, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1743_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2499": {"pro_comp_id": 1744, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1744_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2500": {"pro_comp_id": 1744, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1744_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2501": {"pro_comp_id": 1745, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1745_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2502": {"pro_comp_id": 1745, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1745_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2503": {"pro_comp_id": 1746, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1746_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2504": {"pro_comp_id": 1746, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1746_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2505": {"pro_comp_id": 1747, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1747_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2506": {"pro_comp_id": 1747, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1747_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)=C3C2=O)C(=O)N1", "label": -1}, "2507": {"pro_comp_id": 1748, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1748_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2508": {"pro_comp_id": 1748, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1748_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2509": {"pro_comp_id": 1749, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1749_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2510": {"pro_comp_id": 1749, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1749_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2511": {"pro_comp_id": 1750, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1750_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2512": {"pro_comp_id": 1750, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1750_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2513": {"pro_comp_id": 1751, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1751_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2514": {"pro_comp_id": 1751, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1751_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2515": {"pro_comp_id": 1752, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1752_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2516": {"pro_comp_id": 1752, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1752_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2517": {"pro_comp_id": 1753, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1753_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2518": {"pro_comp_id": 1753, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1753_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCCCCCCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2519": {"pro_comp_id": 1754, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1754_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2520": {"pro_comp_id": 1754, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1754_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2521": {"pro_comp_id": 1755, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1755_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2522": {"pro_comp_id": 1755, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1755_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2523": {"pro_comp_id": 1756, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1756_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2524": {"pro_comp_id": 1756, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1756_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2525": {"pro_comp_id": 1757, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1757_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCOCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2526": {"pro_comp_id": 1757, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1757_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCOCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": -1}, "2527": {"pro_comp_id": 1758, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK2_P36507_124_lig_smina_out.mol2", "protac_path": "1758_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCOCCOCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": 1}, "2528": {"pro_comp_id": 1758, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MEK1_Q02750_124_lig_smina_out.mol2", "protac_path": "1758_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(NCCOCCOCCOCCOCCOCCNCCCONC(=O)C4=CC=C(F)C(F)=C4NC4=CC=C(I)C=C4F)C=C3C2=O)C(=O)N1", "label": 1}, "2529": {"pro_comp_id": 1759, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_219_lig_smina_out.mol2", "protac_path": "1759_protac.mol2", "smiles": "CC[C@H](C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN(CCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)C=C21", "label": -1}, "2530": {"pro_comp_id": 1760, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_219_lig_smina_out.mol2", "protac_path": "1760_protac.mol2", "smiles": "CC[C@H](C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN(CCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)C=C21", "label": -1}, "2531": {"pro_comp_id": 1761, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_219_lig_smina_out.mol2", "protac_path": "1761_protac.mol2", "smiles": "CC[C@H](C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)C=C21", "label": -1}, "2532": {"pro_comp_id": 1762, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_219_lig_smina_out.mol2", "protac_path": "1762_protac.mol2", "smiles": "CC[C@H](C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN(CCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)C=C21", "label": -1}, "2533": {"pro_comp_id": 1763, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_219_lig_smina_out.mol2", "protac_path": "1763_protac.mol2", "smiles": "CC[C@H](C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN(CCCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)C=C21", "label": -1}, "2534": {"pro_comp_id": 1764, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_219_lig_smina_out.mol2", "protac_path": "1764_protac.mol2", "smiles": "CC[C@H](C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN(CCCCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)C=C21", "label": -1}, "2535": {"pro_comp_id": 1765, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_219_lig_smina_out.mol2", "protac_path": "1765_protac.mol2", "smiles": "CC[C@H](C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN(CCCCCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)C=C21", "label": -1}, "2536": {"pro_comp_id": 1766, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_219_lig_smina_out.mol2", "protac_path": "1766_protac.mol2", "smiles": "CC[C@H](C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN(CCCCCCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)C=C21", "label": -1}, "2537": {"pro_comp_id": 1767, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_219_lig_smina_out.mol2", "protac_path": "1767_protac.mol2", "smiles": "CC[C@H](C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN(CCCCCCCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)C=C21", "label": -1}, "2538": {"pro_comp_id": 1768, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "1768_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(CCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "2539": {"pro_comp_id": 1769, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "1769_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(CCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "2540": {"pro_comp_id": 1770, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "1770_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(CCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "2541": {"pro_comp_id": 1771, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "1771_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(CCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "2542": {"pro_comp_id": 1772, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "1772_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(CCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "2543": {"pro_comp_id": 1773, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "1773_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(CCCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "2544": {"pro_comp_id": 1774, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "1774_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(CCCCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "2545": {"pro_comp_id": 1775, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "1775_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(CCCCCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "2546": {"pro_comp_id": 1776, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "1776_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(CCCCCCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "2547": {"pro_comp_id": 1777, "tar_path": "PRMT5_O14744.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PRMT5_O14744_256_lig_smina_out.mol2", "protac_path": "1777_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCC(=O)N3CC(NC4=CC(C(=O)NC[C@H](O)CN5CCC6=CC=CC=C6C5)=NC=N4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2548": {"pro_comp_id": 1778, "tar_path": "PRMT5_O14744.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PRMT5_O14744_256_lig_smina_out.mol2", "protac_path": "1778_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCC(=O)N3CC(NC4=CC(C(=O)NC[C@H](O)CN5CCC6=CC=CC=C6C5)=NC=N4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2549": {"pro_comp_id": 1779, "tar_path": "PRMT5_O14744.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PRMT5_O14744_256_lig_smina_out.mol2", "protac_path": "1779_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)N3CC(NC4=CC(C(=O)NC[C@H](O)CN5CCC6=CC=CC=C6C5)=NC=N4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2550": {"pro_comp_id": 1780, "tar_path": "PRMT5_O14744.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PRMT5_O14744_256_lig_smina_out.mol2", "protac_path": "1780_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)N3CC(NC4=CC(C(=O)NC[C@H](O)CN5CCC6=CC=CC=C6C5)=NC=N4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2551": {"pro_comp_id": 1781, "tar_path": "PRMT5_O14744.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PRMT5_O14744_256_lig_smina_out.mol2", "protac_path": "1781_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N3CC(NC4=CC(C(=O)NC[C@H](O)CN5CCC6=CC=CC=C6C5)=NC=N4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2552": {"pro_comp_id": 1782, "tar_path": "PRMT5_O14744.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PRMT5_O14744_256_lig_smina_out.mol2", "protac_path": "1782_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N3CC(NC4=CC(C(=O)NC[C@H](O)CN5CCC6=CC=CC=C6C5)=NC=N4)C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2553": {"pro_comp_id": 1783, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_243_lig_smina_out.mol2", "protac_path": "1783_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C3=CC4=C(C=C3CS(C)(=O)=O)C3=CN(C)C(=O)C5=C3C(=C[NH]5)CN4C3=NC=C(F)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2554": {"pro_comp_id": 1784, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_243_lig_smina_out.mol2", "protac_path": "1784_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)C3=CC4=C(C=C3CS(C)(=O)=O)C3=CN(C)C(=O)C5=C3C(=C[NH]5)CN4C3=NC=C(F)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2555": {"pro_comp_id": 1785, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_243_lig_smina_out.mol2", "protac_path": "1785_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C3=CC4=C(C=C3CS(C)(=O)=O)C3=CN(C)C(=O)C5=C3C(=C[NH]5)CN4C3=NC=C(F)C=C3F)C(C)(C)C)C(OC3CCNCC3)=C2)SC=N1", "label": 0}, "2556": {"pro_comp_id": 1786, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_243_lig_smina_out.mol2", "protac_path": "1786_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)C3=CC4=C(C=C3CS(C)(=O)=O)C3=CN(C)C(=O)C5=C3C(=C[NH]5)CN4C3=NC=C(F)C=C3F)C(C)(C)C)C(OC3CCNCC3)=C2)SC=N1", "label": 1}, "2557": {"pro_comp_id": 1787, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_243_lig_smina_out.mol2", "protac_path": "1787_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCC3=CC(N)=CC(OCCNC(=O)C4=CC5=C(C=C4CS(C)(=O)=O)C4=CN(C)C(=O)C6=C4C(=C[NH]6)CN5C4=NC=C(F)C=C4F)=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2558": {"pro_comp_id": 1788, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_243_lig_smina_out.mol2", "protac_path": "1788_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCC3=CC(O)=CC(OCCNC(=O)C4=CC5=C(C=C4CS(C)(=O)=O)C4=CN(C)C(=O)C6=C4C(=C[NH]6)CN5C4=NC=C(F)C=C4F)=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2559": {"pro_comp_id": 1789, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1789_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(N)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2560": {"pro_comp_id": 1790, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1790_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(C#CCN)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2561": {"pro_comp_id": 1791, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1791_protac.mol2", "smiles": "CNCCOC1=CC(C2=C(C)N=CS2)=CC=C1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12)C(C)(C)C", "label": 0}, "2562": {"pro_comp_id": 1792, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1792_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C(OC3CCNCC3)=C2)SC=N1", "label": 0}, "2563": {"pro_comp_id": 1793, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1793_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCC3=CC(N)=CC(OCCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2564": {"pro_comp_id": 1794, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1794_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COC[C@@H]3CNC[C@H](COCCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2565": {"pro_comp_id": 1795, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1795_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC3=CC(N)=CC(CCOCCOCC#CC4=CC=C(C5=N[C@@H](CC6=NC=CS6)C6=NN=C(C)N6C6=C5C(C)=C(C)S6)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2566": {"pro_comp_id": 1796, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1796_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC3=CC(N)=CC(CCOCCOCC#CC4=CC=C(C5=N[C@@H](CC(=O)NCCS(=O)(=O)O)C6=NN=C(C)N6C6=C5C(C)=C(C)S6)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2567": {"pro_comp_id": 1797, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "1797_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCC#CC#CCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2568": {"pro_comp_id": 1798, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_251_lig_smina_out.mol2", "protac_path": "1798_protac.mol2", "smiles": "CCOC1=CC2=C(C=C1NC(=O)C1=CC=CC(C(F)(F)F)=N1)N(C)C(CCC(C)(C)C(=O)NCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)=N2", "label": -1}, "2569": {"pro_comp_id": 1799, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_251_lig_smina_out.mol2", "protac_path": "1799_protac.mol2", "smiles": "CCOC1=CC2=C(C=C1NC(=O)C1=CC=CC(C(F)(F)F)=N1)N(C)C(CCC(C)(C)C(=O)NCCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)=N2", "label": -1}, "2570": {"pro_comp_id": 1800, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_251_lig_smina_out.mol2", "protac_path": "1800_protac.mol2", "smiles": "CCOC1=CC2=C(C=C1NC(=O)C1=CC=CC(C(F)(F)F)=N1)N(C)C(CCC(C)(C)C(=O)NCCCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)=N2", "label": -1}, "2571": {"pro_comp_id": 1801, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_251_lig_smina_out.mol2", "protac_path": "1801_protac.mol2", "smiles": "CCOC1=CC2=C(C=C1NC(=O)C1=CC=CC(C(F)(F)F)=N1)N(C)C(CCC(C)(C)C(=O)NCCCCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)=N2", "label": -1}, "2572": {"pro_comp_id": 1802, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_251_lig_smina_out.mol2", "protac_path": "1802_protac.mol2", "smiles": "CCOC1=CC2=C(C=C1NC(=O)C1=CC=CC(C(F)(F)F)=N1)N(C)C(CCC(C)(C)C(=O)NCCCCCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)=N2", "label": -1}, "2573": {"pro_comp_id": 1803, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_251_lig_smina_out.mol2", "protac_path": "1803_protac.mol2", "smiles": "CCOC1=CC2=C(C=C1NC(=O)C1=CC=CC(C(F)(F)F)=N1)N(C)C(CCC(C)(C)C(=O)NCCCCCCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)=N2", "label": -1}, "2574": {"pro_comp_id": 1804, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_251_lig_smina_out.mol2", "protac_path": "1804_protac.mol2", "smiles": "CCOC1=CC2=C(C=C1NC(=O)C1=CC=CC(C(F)(F)F)=N1)N(C)C(CCC(C)(C)C(=O)NCCOCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)=N2", "label": -1}, "2575": {"pro_comp_id": 1805, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_251_lig_smina_out.mol2", "protac_path": "1805_protac.mol2", "smiles": "CCOC1=CC2=C(C=C1NC(=O)C1=CC=CC(C(F)(F)F)=N1)N(C)C(CCC(C)(C)C(=O)NCCOCCOCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)=N2", "label": -1}, "2576": {"pro_comp_id": 1806, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "1806_protac.mol2", "smiles": "CN(C1=NC=CN=C1CNC1=NC(NC2=CC=C(C(=O)NCC3=CN(CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2577": {"pro_comp_id": 1807, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "1807_protac.mol2", "smiles": "CN(C1=NC=CN=C1CNC1=NC(NC2=CC=C(C(=O)NCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2578": {"pro_comp_id": 1808, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "1808_protac.mol2", "smiles": "CN(C1=NC=CN=C1CNC1=NC(NC2=CC=C(C(=O)NCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2579": {"pro_comp_id": 1809, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1809_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(C(=O)NCC3=CN(CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2580": {"pro_comp_id": 1810, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1810_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(C(=O)NCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2581": {"pro_comp_id": 1811, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1811_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(C(=O)NCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2582": {"pro_comp_id": 1812, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "1812_protac.mol2", "smiles": "CN(C1=NC=CN=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2583": {"pro_comp_id": 1813, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "1813_protac.mol2", "smiles": "CN(C1=NC=CN=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2584": {"pro_comp_id": 1814, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_35_lig_smina_out.mol2", "protac_path": "1814_protac.mol2", "smiles": "CN(C1=NC=CN=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2585": {"pro_comp_id": 1815, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1815_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2586": {"pro_comp_id": 1816, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1816_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2587": {"pro_comp_id": 1817, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1817_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2588": {"pro_comp_id": 1818, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1818_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2589": {"pro_comp_id": 1819, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1819_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCOCCOCC#CC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2590": {"pro_comp_id": 1820, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1820_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCCCCOCC#CC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2591": {"pro_comp_id": 1821, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1821_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCCCCCCC#CC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2592": {"pro_comp_id": 1822, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1822_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCOCCOCCCC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2593": {"pro_comp_id": 1823, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1823_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCCCCOCCCC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2594": {"pro_comp_id": 1824, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "1824_protac.mol2", "smiles": "CN(C1=NC=CC=C1CNC1=NC(NC2=CC=C(NC(=O)C3=CN(CCCCCCCCCC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": 1}, "2595": {"pro_comp_id": 1825, "tar_path": "SIR2_Q8IXJ6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SIRT2_Q8IXJ6_252_lig_smina_out.mol2", "protac_path": "1825_protac.mol2", "smiles": "CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NC1=CC=CC=C1", "label": -1}, "2596": {"pro_comp_id": 1826, "tar_path": "SIR2_Q8IXJ6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SIRT2_Q8IXJ6_252_lig_smina_out.mol2", "protac_path": "1826_protac.mol2", "smiles": "CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NC1=CC=CC=C1", "label": -1}, "2597": {"pro_comp_id": 1827, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "1827_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(C(=O)C5CCN(C6=CC=C(NC(=O)C7=CN=C(OC8=CC=CC=C8)N=C7)C=C6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "2598": {"pro_comp_id": 1828, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "1828_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCOCCOCC(=O)N3CCN(C(=O)C4CCN(C5=CC=C(NC(=O)C6=CN=C(OC7=CC=CC=C7)N=C6)C=C5)CC4)CC3)=C2)=CS1)C1CCCCC1", "label": 0}, "2599": {"pro_comp_id": 1829, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "IDO1_P14902_213_lig_smina_out.mol2", "protac_path": "1829_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)COCCOCCNCCNC4=NON=C4/C(=N\\O)NC4=CC=C(F)C(Br)=C4)C=CC=C3C2=O)C(=O)N1", "label": 0}, "2600": {"pro_comp_id": 1830, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "IDO1_P14902_213_lig_smina_out.mol2", "protac_path": "1830_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)COCCOCCOCCNCCNC4=NON=C4/C(=N\\O)NC4=CC=C(F)C(Br)=C4)C=CC=C3C2=O)C(=O)N1", "label": 0}, "2601": {"pro_comp_id": 1831, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "IDO1_P14902_213_lig_smina_out.mol2", "protac_path": "1831_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)COCCOCCOCCOCCNCCNC4=NON=C4/C(=N\\O)NC4=CC=C(F)C(Br)=C4)C=CC=C3C2=O)C(=O)N1", "label": 0}, "2602": {"pro_comp_id": 1832, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_213_lig_smina_out.mol2", "protac_path": "1832_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCNCCNC4=NON=C4/C(=N\\O)NC4=CC=C(F)C(Br)=C4)=C3C2=O)C(=O)N1", "label": 0}, "2603": {"pro_comp_id": 1833, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_213_lig_smina_out.mol2", "protac_path": "1833_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCOCCNCCNC4=NON=C4/C(=N\\O)NC4=CC=C(F)C(Br)=C4)=C3C2=O)C(=O)N1", "label": 0}, "2604": {"pro_comp_id": 1834, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_213_lig_smina_out.mol2", "protac_path": "1834_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCOCCOCCOCCNCCNC4=NON=C4/C(=N\\O)NC4=CC=C(F)C(Br)=C4)=C3C2=O)C(=O)N1", "label": 0}, "2605": {"pro_comp_id": 1835, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_213_lig_smina_out.mol2", "protac_path": "1835_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNCCNC4=NON=C4/C(=N\\O)NC4=CC=C(F)C(Br)=C4)=C3C2=O)C(=O)N1", "label": 0}, "2606": {"pro_comp_id": 1836, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_220_lig_smina_out.mol2", "protac_path": "1836_protac.mol2", "smiles": "CC1(NCC2=CN(CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)CCN(C2=CN=C(C3=CC=CC(Cl)=C3Cl)C(N)=N2)CC1", "label": -1}, "2607": {"pro_comp_id": 1837, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_220_lig_smina_out.mol2", "protac_path": "1837_protac.mol2", "smiles": "CC1(NCC2=CN(CCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)CCN(C2=CN=C(C3=CC=CC(Cl)=C3Cl)C(N)=N2)CC1", "label": -1}, "2608": {"pro_comp_id": 1838, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_220_lig_smina_out.mol2", "protac_path": "1838_protac.mol2", "smiles": "CC1(NCC2=CN(CCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)CCN(C2=CN=C(C3=CC=CC(Cl)=C3Cl)C(N)=N2)CC1", "label": -1}, "2609": {"pro_comp_id": 1839, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_220_lig_smina_out.mol2", "protac_path": "1839_protac.mol2", "smiles": "CC1(NCC2=CN(CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)CCN(C2=CN=C(C3=CC=CC(Cl)=C3Cl)C(N)=N2)CC1", "label": -1}, "2610": {"pro_comp_id": 1840, "tar_path": "ADRA1A_P35348.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ADRA1A_P35348_240_lig_smina_out.mol2", "protac_path": "1840_protac.mol2", "smiles": "COC1=CC2=NC(N3CCN(C(=O)C4=CN(CCOCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)=NC(N)=C2C=C1OC", "label": 0}, "2611": {"pro_comp_id": 1841, "tar_path": "ADRA1A_P35348.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ADRA1A_P35348_240_lig_smina_out.mol2", "protac_path": "1841_protac.mol2", "smiles": "COC1=CC2=NC(N3CCN(C(=O)C4=CN(CCOCCOCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)=NC(N)=C2C=C1OC", "label": -1}, "2612": {"pro_comp_id": 1842, "tar_path": "ADRA1A_P35348.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ADRA1A_P35348_240_lig_smina_out.mol2", "protac_path": "1842_protac.mol2", "smiles": "COC1=CC2=NC(N3CCN(C(=O)C4=CN(CCOCCOCCOCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)=NC(N)=C2C=C1OC", "label": 0}, "2613": {"pro_comp_id": 1843, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_264_lig_smina_out.mol2", "protac_path": "1843_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)COCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "2614": {"pro_comp_id": 1843, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_264_lig_smina_out.mol2", "protac_path": "1843_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)COCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "2615": {"pro_comp_id": 1843, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC3_O15379_264_lig_smina_out.mol2", "protac_path": "1843_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)COCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "2616": {"pro_comp_id": 1843, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_264_lig_smina_out.mol2", "protac_path": "1843_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)COCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "2617": {"pro_comp_id": 1843, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_264_lig_smina_out.mol2", "protac_path": "1843_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)COCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "2618": {"pro_comp_id": 1843, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_264_lig_smina_out.mol2", "protac_path": "1843_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)COCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "2619": {"pro_comp_id": 1844, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1844_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)OC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC3=O", "label": 0}, "2620": {"pro_comp_id": 1845, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1845_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)OCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC3=O", "label": 0}, "2621": {"pro_comp_id": 1846, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1846_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)OCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC3=O", "label": 0}, "2622": {"pro_comp_id": 1847, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1847_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)OCCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC3=O", "label": 0}, "2623": {"pro_comp_id": 1848, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1848_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)OCCCCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC3=O", "label": 0}, "2624": {"pro_comp_id": 1849, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1849_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)OCCCCCCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC3=O", "label": 0}, "2625": {"pro_comp_id": 1850, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1850_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)OCCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC3=O", "label": 0}, "2626": {"pro_comp_id": 1851, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1851_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)OCCOCCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC3=O", "label": 0}, "2627": {"pro_comp_id": 1852, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1852_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC3=O", "label": 0}, "2628": {"pro_comp_id": 1853, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1853_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)NCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC3=O", "label": 0}, "2629": {"pro_comp_id": 1854, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1854_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC3=O", "label": 0}, "2630": {"pro_comp_id": 1855, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1855_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC3=O", "label": 0}, "2631": {"pro_comp_id": 1856, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1856_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)N1CCN(C2=CC=CC4=C2C(=O)N(C2CCC(=O)NC2=O)C4=O)CC1)OC3=O", "label": 0}, "2632": {"pro_comp_id": 1857, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1857_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)NC1CCN(C2=CC=CC4=C2C(=O)N(C2CCC(=O)NC2=O)C4=O)CC1)OC3=O", "label": 0}, "2633": {"pro_comp_id": 1858, "tar_path": "CD147_P35613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CD147_P35613_214_lig_smina_out.mol2", "protac_path": "1858_protac.mol2", "smiles": "COC(=O)C1=CC[C@]23CC[C@@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\\C)C(=O)N1CCC(NC2=CC=CC4=C2C(=O)N(C2CCC(=O)NC2=O)C4=O)CC1)OC3=O", "label": 0}, "2634": {"pro_comp_id": 1859, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "1859_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)CCCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "2635": {"pro_comp_id": 1860, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "1860_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)CCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "2636": {"pro_comp_id": 1861, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "1861_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)CCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "2637": {"pro_comp_id": 1862, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "1862_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)CCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "2638": {"pro_comp_id": 1863, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "1863_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)CCCCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "2639": {"pro_comp_id": 1863, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "1863_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)CCCCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "2640": {"pro_comp_id": 1864, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "1864_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(NC(=O)CCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "2641": {"pro_comp_id": 1865, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "1865_protac.mol2", "smiles": "NC1=CC(F)=CC=C1NC(=O)C1=CC=C(NC(=O)CCCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": 0}, "2642": {"pro_comp_id": 1866, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1866_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CC=C(N3CCN(CCCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1Cl", "label": -1}, "2643": {"pro_comp_id": 1867, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1867_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CC=C(N3CCN(CCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1Cl", "label": -1}, "2644": {"pro_comp_id": 1868, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1868_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CC=C(N3CCN(CCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1Cl", "label": -1}, "2645": {"pro_comp_id": 1869, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1869_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CC=C(N3CCN(CCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1Cl", "label": -1}, "2646": {"pro_comp_id": 1870, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1870_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CN=C(N3CCN(CCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C2)C=C1Cl", "label": -1}, "2647": {"pro_comp_id": 1871, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1871_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CN=C(N3CCN(CCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C2)C=C1Cl", "label": -1}, "2648": {"pro_comp_id": 1872, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1872_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CN=C(N3CCN(CCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C2)C=C1Cl", "label": -1}, "2649": {"pro_comp_id": 1873, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1873_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CN=C(N3CCN(CCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C2)C=C1Cl", "label": -1}, "2650": {"pro_comp_id": 1874, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1874_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CN=C(N3CCN(CCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C2)C=C1Cl", "label": -1}, "2651": {"pro_comp_id": 1875, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1875_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CN=C(N3CCN(CCCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)N=C2)C=C1Cl", "label": -1}, "2652": {"pro_comp_id": 1876, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1876_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CN=C(N3CCN(CCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)N=C2)C=C1Cl", "label": -1}, "2653": {"pro_comp_id": 1877, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1877_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CN=C(N3CCN(CCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)N=C2)C=C1Cl", "label": -1}, "2654": {"pro_comp_id": 1878, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1878_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CN=C(N3CCN(CCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)N=C2)C=C1Cl", "label": -1}, "2655": {"pro_comp_id": 1879, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1879_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CN=C(N3CCN(CCCCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)N=C2)C=C1Cl", "label": -1}, "2656": {"pro_comp_id": 1880, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1880_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C2=CC=C(C#CC3CCN(C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)C=C1Cl", "label": -1}, "2657": {"pro_comp_id": 1881, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_246_lig_smina_out.mol2", "protac_path": "1881_protac.mol2", "smiles": "C[C@@]12C[C@H](NC(=O)C3=CC=C(N4CCN(CCCCCCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)C[C@]1(C)C[C@@H](OC1=CC=C(C#N)C(Cl)=C1)C2", "label": -1}, "2658": {"pro_comp_id": 1882, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_246_lig_smina_out.mol2", "protac_path": "1882_protac.mol2", "smiles": "C[C@@]12C[C@H](NC(=O)C3=CC=C(N4CCN(CCCCCCCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)C[C@]1(C)C[C@@H](OC1=CC=C(C#N)C(Cl)=C1)C2", "label": -1}, "2659": {"pro_comp_id": 1883, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_246_lig_smina_out.mol2", "protac_path": "1883_protac.mol2", "smiles": "C[C@@]12C[C@H](NC(=O)C3=CC=C(N4CCN(CCCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)C[C@]1(C)C[C@@H](OC1=CC=C(C#N)C(Cl)=C1)C2", "label": -1}, "2660": {"pro_comp_id": 1884, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_246_lig_smina_out.mol2", "protac_path": "1884_protac.mol2", "smiles": "C[C@@]12C[C@H](NC(=O)C3=CC=C(N4CCN(CCCCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)C[C@]1(C)C[C@@H](OC1=CC=C(C#N)C(Cl)=C1)C2", "label": -1}, "2661": {"pro_comp_id": 1885, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_246_lig_smina_out.mol2", "protac_path": "1885_protac.mol2", "smiles": "C[C@@]12C[C@H](NC(=O)C3=CC=C(N4CCN(CCCCCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)C[C@]1(C)C[C@@H](OC1=CC=C(C#N)C(Cl)=C1)C2", "label": -1}, "2662": {"pro_comp_id": 1886, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1886_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CC(=O)NCCCCCCCCCN3CCN(C4=CC=C(C(=O)N5[C@H]6CC[C@@H]5C[C@H](OC5=CC=C(C#N)C(Cl)=C5)C6)C=C4)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2663": {"pro_comp_id": 1887, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1887_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CC(=O)NCCCCCCCCN3CCN(C4=CC=C(C(=O)N5[C@H]6CC[C@@H]5C[C@H](OC5=CC=C(C#N)C(Cl)=C5)C6)C=C4)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2664": {"pro_comp_id": 1888, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1888_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CC(=O)NCCCCCCCN3CCN(C4=CC=C(C(=O)N5[C@H]6CC[C@@H]5C[C@H](OC5=CC=C(C#N)C(Cl)=C5)C6)C=C4)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2665": {"pro_comp_id": 1889, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1889_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCN3CCN(C4=CC=C(C(=O)N5[C@H]6CC[C@@H]5C[C@H](OC5=CC=C(C#N)C(Cl)=C5)C6)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2666": {"pro_comp_id": 1890, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1890_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3CCN(C4=CC=C(C(=O)N5[C@H]6CC[C@@H]5C[C@H](OC5=CC=C(C#N)C(Cl)=C5)C6)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2667": {"pro_comp_id": 1891, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1891_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCN3CCN(C4=CC=C(C(=O)N5[C@H]6CC[C@@H]5C[C@H](OC5=CC=C(C#N)C(Cl)=C5)C6)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2668": {"pro_comp_id": 1892, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1892_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCN3CCN(C4=CC=C(C(=O)N5[C@H]6CC[C@@H]5C[C@H](OC5=CC=C(C#N)C(Cl)=C5)C6)N=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2669": {"pro_comp_id": 1893, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1893_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCN3CCN(C4=CC=C(C(=O)N5[C@H]6CC[C@@H]5C[C@H](OC5=CC=C(C#N)C(Cl)=C5)C6)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2670": {"pro_comp_id": 1894, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1894_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCN3CCN(C4=CC=C(C(=O)N5[C@H]6CC[C@@H]5C[C@H](OC5=CC=C(C#N)C(Cl)=C5)C6)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2671": {"pro_comp_id": 1895, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1895_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCN3CCN(C4=CN=C(C(=O)N5[C@H]6CC[C@@H]5C[C@H](OC5=CC=C(C#N)C(Cl)=C5)C6)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2672": {"pro_comp_id": 1896, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1896_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCN3CCN(C4=NC=C(C(=O)N5[C@H]6CC[C@@H]5C[C@H](OC5=CC=C(C#N)C(Cl)=C5)C6)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2673": {"pro_comp_id": 1897, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_203_lig_smina_out.mol2", "protac_path": "1897_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCN3CCN(C4=CC=C(C(=O)N5[C@H]6CC[C@@H]5C[C@H](OC5=CC=C(C#N)C(Cl)=C5)C6)N=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2674": {"pro_comp_id": 1898, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1898_protac.mol2", "smiles": "COC1=C(C(=O)NCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)SC(C2=CC=NC(NC(=O)C3CC3)=C2)=N1", "label": -1}, "2675": {"pro_comp_id": 1899, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1899_protac.mol2", "smiles": "COC1=C(C(=O)NCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)SC(C2=CC=NC(NC(=O)C3CC3)=C2)=N1", "label": -1}, "2676": {"pro_comp_id": 1900, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1900_protac.mol2", "smiles": "COC1=C(C(=O)NCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)SC(C2=CC=NC(NC(=O)C3CC3)=C2)=N1", "label": -1}, "2677": {"pro_comp_id": 1901, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1901_protac.mol2", "smiles": "CNC(=O)C1=C(OCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2678": {"pro_comp_id": 1902, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1902_protac.mol2", "smiles": "CNC(=O)C1=C(OCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2679": {"pro_comp_id": 1903, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1903_protac.mol2", "smiles": "CNC(=O)C1=C(OCCOCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2680": {"pro_comp_id": 1904, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1904_protac.mol2", "smiles": "NC(=O)C1=C(OCCOCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2681": {"pro_comp_id": 1905, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1905_protac.mol2", "smiles": "NC(=O)C1=C(OCCC#CC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2682": {"pro_comp_id": 1906, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1906_protac.mol2", "smiles": "CNC(=O)C1=C(OCCCC#CC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2683": {"pro_comp_id": 1907, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1907_protac.mol2", "smiles": "NC(=O)C1=C(OCCOCC#CC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2684": {"pro_comp_id": 1908, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1908_protac.mol2", "smiles": "CNC(=O)C1=C(OCCOCC#CC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2685": {"pro_comp_id": 1909, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1909_protac.mol2", "smiles": "CNC(=O)C1=C(OCCCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2686": {"pro_comp_id": 1910, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1910_protac.mol2", "smiles": "CNC(=O)C1=C(OCCCCCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2687": {"pro_comp_id": 1911, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1911_protac.mol2", "smiles": "CNC(=O)C1=C(OCCCCCCCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2688": {"pro_comp_id": 1912, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1912_protac.mol2", "smiles": "CNC(=O)C1=C(OCCCCCCCCCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2689": {"pro_comp_id": 1913, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1913_protac.mol2", "smiles": "CNC(=O)C1=C(OCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2690": {"pro_comp_id": 1914, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1914_protac.mol2", "smiles": "CNC(=O)C1=C(OCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2691": {"pro_comp_id": 1915, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1915_protac.mol2", "smiles": "CNC(=O)C1=C(OCCOCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2692": {"pro_comp_id": 1916, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1916_protac.mol2", "smiles": "CNC(=O)C1=C(OCCCCCCCCN2C=C(COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2693": {"pro_comp_id": 1917, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1917_protac.mol2", "smiles": "CNC(=O)C1=C(OCCOCCOCCN2C=C(COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2694": {"pro_comp_id": 1918, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_259_lig_smina_out.mol2", "protac_path": "1918_protac.mol2", "smiles": "CNC(=O)C1=C(OCCOCCOCCOCCN2C=C(COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)N=C(C2=CC=NC(NC(=O)C3CC3)=C2)S1", "label": -1}, "2695": {"pro_comp_id": 1919, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1919_protac.mol2", "smiles": "NC(=O)C1=CC2=C(N=C1N)N(C1CC1)C(=O)N(CC(=O)NCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2=O", "label": -1}, "2696": {"pro_comp_id": 1920, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1920_protac.mol2", "smiles": "NC(=O)C1=CC2=C(N=C1N)N(C1CC1)C(=O)N(CC(=O)NCCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2=O", "label": -1}, "2697": {"pro_comp_id": 1921, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1921_protac.mol2", "smiles": "NC(=O)C1=CC2=C(N=C1N)N(C1CC1)C(=O)N(CC(=O)NCCCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2=O", "label": -1}, "2698": {"pro_comp_id": 1922, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1922_protac.mol2", "smiles": "NC(=O)C1=CC2=C(N=C1N)N(C1CC1)C(=O)N(CC(=O)NCCCCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2=O", "label": -1}, "2699": {"pro_comp_id": 1923, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1923_protac.mol2", "smiles": "NC(=O)C1=CC2=C(N=C1N)N(C1CC1)C(=O)N(CC(=O)NCCCCCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2=O", "label": -1}, "2700": {"pro_comp_id": 1924, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1924_protac.mol2", "smiles": "NC(=O)C1=CC2=C(N=C1N)N(C1CC1)C(=O)N(CC(=O)NCCOCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2=O", "label": -1}, "2701": {"pro_comp_id": 1925, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1925_protac.mol2", "smiles": "CCN1C(=O)N(CC(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)C2=CC(C(N)=O)=C(N)N=C21", "label": -1}, "2702": {"pro_comp_id": 1926, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1926_protac.mol2", "smiles": "CCN1C(=O)N(CC(=O)NCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)C2=CC(C(N)=O)=C(N)N=C21", "label": -1}, "2703": {"pro_comp_id": 1927, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1927_protac.mol2", "smiles": "CCN1C(=O)N(CC(=O)NCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)C2=CC(C(N)=O)=C(N)N=C21", "label": -1}, "2704": {"pro_comp_id": 1928, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1928_protac.mol2", "smiles": "CCN1C(=O)N(CC(=O)NCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)C2=CC(C(N)=O)=C(N)N=C21", "label": -1}, "2705": {"pro_comp_id": 1929, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1929_protac.mol2", "smiles": "CCN1C(=O)N(CC(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)C2=CC(C(N)=O)=C(N)N=C21", "label": -1}, "2706": {"pro_comp_id": 1930, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1930_protac.mol2", "smiles": "CCN1C(=O)N(CC(=O)NCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)C2=CC(C(N)=O)=C(N)N=C21", "label": -1}, "2707": {"pro_comp_id": 1931, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1931_protac.mol2", "smiles": "NC(=O)C1=CC2=C(N=C1N)N(C1CC1)C(=O)N(CC(=O)NCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2=O", "label": -1}, "2708": {"pro_comp_id": 1932, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1932_protac.mol2", "smiles": "NC(=O)C1=CC2=C(N=C1N)N(C1CC1)C(=O)N(CC(=O)NCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2=O", "label": -1}, "2709": {"pro_comp_id": 1933, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1933_protac.mol2", "smiles": "NC(=O)C1=CC2=C(N=C1N)N(C1CC1)C(=O)N(CC(=O)NCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2=O", "label": -1}, "2710": {"pro_comp_id": 1934, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1934_protac.mol2", "smiles": "NC(=O)C1=CC2=C(N=C1N)N(C1CC1)C(=O)N(CC(=O)NCCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2=O", "label": -1}, "2711": {"pro_comp_id": 1935, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1935_protac.mol2", "smiles": "NC(=O)C1=CC2=C(N=C1N)N(C1CC1)C(=O)N(CC(=O)NCCCCCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2=O", "label": -1}, "2712": {"pro_comp_id": 1936, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1936_protac.mol2", "smiles": "NC(=O)C1=CC2=C(N=C1N)N(C1CC1)C(=O)N(CC(=O)NCCOCCNC(=O)COC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2=O", "label": -1}, "2713": {"pro_comp_id": 1937, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1937_protac.mol2", "smiles": "CCN1C(=O)N(CC(=O)NCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)C2=CC(C(N)=O)=C(N)N=C21", "label": -1}, "2714": {"pro_comp_id": 1938, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1938_protac.mol2", "smiles": "CCN1C(=O)N(CC(=O)NCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)C2=CC(C(N)=O)=C(N)N=C21", "label": -1}, "2715": {"pro_comp_id": 1939, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1939_protac.mol2", "smiles": "CCN1C(=O)N(CC(=O)NCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)C2=CC(C(N)=O)=C(N)N=C21", "label": -1}, "2716": {"pro_comp_id": 1940, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1940_protac.mol2", "smiles": "CCN1C(=O)N(CC(=O)NCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)C2=CC(C(N)=O)=C(N)N=C21", "label": -1}, "2717": {"pro_comp_id": 1941, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1941_protac.mol2", "smiles": "CCN1C(=O)N(CC(=O)NCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)C2=CC(C(N)=O)=C(N)N=C21", "label": -1}, "2718": {"pro_comp_id": 1942, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EEF2K_O00418_206_lig_smina_out.mol2", "protac_path": "1942_protac.mol2", "smiles": "CCN1C(=O)N(CC(=O)NCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)C2=CC(C(N)=O)=C(N)N=C21", "label": 0}, "2719": {"pro_comp_id": 1943, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_218_lig_smina_out.mol2", "protac_path": "1943_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)N3N=C(N)C4=C(C5=CC=CC(NC(=O)NC6=CC=CC(C(C)C)=C6)=C5)C=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2720": {"pro_comp_id": 1944, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_218_lig_smina_out.mol2", "protac_path": "1944_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)N3N=C(N)C4=C(C5=CC=CC(NC(=O)NC6=CC=CC(C(C)C)=C6)=C5)C=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2721": {"pro_comp_id": 1945, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_218_lig_smina_out.mol2", "protac_path": "1945_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N3N=C(N)C4=C(C5=CC=CC(NC(=O)NC6=CC=CC(C(C)C)=C6)=C5)C=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2722": {"pro_comp_id": 1946, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_225_lig_smina_out.mol2", "protac_path": "1946_protac.mol2", "smiles": "CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4C(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=C1", "label": -1}, "2723": {"pro_comp_id": 1947, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_225_lig_smina_out.mol2", "protac_path": "1947_protac.mol2", "smiles": "CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4C(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=C1", "label": -1}, "2724": {"pro_comp_id": 1948, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_225_lig_smina_out.mol2", "protac_path": "1948_protac.mol2", "smiles": "CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=CC4=C3C(N)=NN4C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=C1", "label": -1}, "2725": {"pro_comp_id": 1949, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1949_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2726": {"pro_comp_id": 1949, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1949_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2727": {"pro_comp_id": 1949, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1949_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2728": {"pro_comp_id": 1950, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1950_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2729": {"pro_comp_id": 1950, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1950_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2730": {"pro_comp_id": 1950, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1950_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2731": {"pro_comp_id": 1951, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1951_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2732": {"pro_comp_id": 1951, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1951_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2733": {"pro_comp_id": 1951, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1951_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2734": {"pro_comp_id": 1952, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1952_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2735": {"pro_comp_id": 1952, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1952_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2736": {"pro_comp_id": 1952, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1952_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2737": {"pro_comp_id": 1953, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1953_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2738": {"pro_comp_id": 1953, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1953_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2739": {"pro_comp_id": 1953, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1953_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2740": {"pro_comp_id": 1954, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1954_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2741": {"pro_comp_id": 1954, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1954_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2742": {"pro_comp_id": 1954, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1954_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2743": {"pro_comp_id": 1955, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1955_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2744": {"pro_comp_id": 1955, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1955_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2745": {"pro_comp_id": 1955, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1955_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2746": {"pro_comp_id": 1956, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1956_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2747": {"pro_comp_id": 1956, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1956_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2748": {"pro_comp_id": 1956, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1956_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2749": {"pro_comp_id": 1957, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1957_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2750": {"pro_comp_id": 1957, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1957_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2751": {"pro_comp_id": 1957, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1957_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2752": {"pro_comp_id": 1958, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1958_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2753": {"pro_comp_id": 1958, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1958_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2754": {"pro_comp_id": 1958, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1958_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2755": {"pro_comp_id": 1959, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1959_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2756": {"pro_comp_id": 1959, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1959_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2757": {"pro_comp_id": 1959, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1959_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2758": {"pro_comp_id": 1960, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1960_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2759": {"pro_comp_id": 1960, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1960_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2760": {"pro_comp_id": 1960, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1960_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2761": {"pro_comp_id": 1961, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1961_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2762": {"pro_comp_id": 1961, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1961_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2763": {"pro_comp_id": 1961, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1961_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2764": {"pro_comp_id": 1962, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1962_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2765": {"pro_comp_id": 1962, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1962_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2766": {"pro_comp_id": 1962, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1962_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2767": {"pro_comp_id": 1963, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1963_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(NC(=O)CCC#CC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)=NC=C12", "label": -1}, "2768": {"pro_comp_id": 1963, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1963_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(NC(=O)CCC#CC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)=NC=C12", "label": -1}, "2769": {"pro_comp_id": 1963, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1963_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(NC(=O)CCC#CC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)=NC=C12", "label": -1}, "2770": {"pro_comp_id": 1964, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1964_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(NC(=O)CCCC#CC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)=NC=C12", "label": -1}, "2771": {"pro_comp_id": 1964, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1964_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(NC(=O)CCCC#CC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)=NC=C12", "label": -1}, "2772": {"pro_comp_id": 1964, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1964_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(NC(=O)CCCC#CC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)=NC=C12", "label": -1}, "2773": {"pro_comp_id": 1965, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1965_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(NC(=O)CCCCC#CC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)=NC=C12", "label": -1}, "2774": {"pro_comp_id": 1965, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1965_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(NC(=O)CCCCC#CC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)=NC=C12", "label": -1}, "2775": {"pro_comp_id": 1965, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1965_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(NC(=O)CCCCC#CC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)=NC=C12", "label": -1}, "2776": {"pro_comp_id": 1966, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1966_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2777": {"pro_comp_id": 1966, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1966_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2778": {"pro_comp_id": 1966, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1966_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2779": {"pro_comp_id": 1967, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1967_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCOCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2780": {"pro_comp_id": 1967, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1967_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCOCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2781": {"pro_comp_id": 1967, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1967_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCOCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2782": {"pro_comp_id": 1968, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1968_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2783": {"pro_comp_id": 1968, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1968_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2784": {"pro_comp_id": 1968, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1968_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2785": {"pro_comp_id": 1969, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_233_lig_smina_out.mol2", "protac_path": "1969_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2786": {"pro_comp_id": 1969, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_233_lig_smina_out.mol2", "protac_path": "1969_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2787": {"pro_comp_id": 1969, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_233_lig_smina_out.mol2", "protac_path": "1969_protac.mol2", "smiles": "CN(C)C(=O)C1=CN(C2CCCC2)C2=NC(NC3=CC=C(C(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C12", "label": -1}, "2788": {"pro_comp_id": 1970, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1970_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2789": {"pro_comp_id": 1971, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1971_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2790": {"pro_comp_id": 1972, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1972_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2791": {"pro_comp_id": 1973, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1973_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2792": {"pro_comp_id": 1974, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1974_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2793": {"pro_comp_id": 1975, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1975_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2794": {"pro_comp_id": 1976, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1976_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2795": {"pro_comp_id": 1977, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1977_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCCCNCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2796": {"pro_comp_id": 1978, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1978_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCCCCCNCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2797": {"pro_comp_id": 1979, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1979_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCCCCCCCNCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2798": {"pro_comp_id": 1980, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1980_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCOCCNCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2799": {"pro_comp_id": 1981, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1981_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCOCCOCCNCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2800": {"pro_comp_id": 1982, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1982_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCOCCOCCOCCNCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2801": {"pro_comp_id": 1983, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1983_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCCCNCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2802": {"pro_comp_id": 1984, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1984_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCCCCCNCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2803": {"pro_comp_id": 1985, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1985_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCOCCNCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2804": {"pro_comp_id": 1986, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1986_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCOCCOCCNCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2805": {"pro_comp_id": 1987, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1987_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2806": {"pro_comp_id": 1988, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1988_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2807": {"pro_comp_id": 1989, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1989_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2808": {"pro_comp_id": 1990, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1990_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2809": {"pro_comp_id": 1991, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1991_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2810": {"pro_comp_id": 1992, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "1992_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)NCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "2811": {"pro_comp_id": 1993, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1993_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCN4CCN(C5=CC=C(NC6=NC=C7N=C(NC8=CC=CC=C8)N(C8CCCC8)C7=N6)C=C5)CC4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "2812": {"pro_comp_id": 1993, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1993_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCN4CCN(C5=CC=C(NC6=NC=C7N=C(NC8=CC=CC=C8)N(C8CCCC8)C7=N6)C=C5)CC4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "2813": {"pro_comp_id": 1993, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1993_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCN4CCN(C5=CC=C(NC6=NC=C7N=C(NC8=CC=CC=C8)N(C8CCCC8)C7=N6)C=C5)CC4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "2814": {"pro_comp_id": 1994, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1994_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCCN4CCN(C5=CC=C(NC6=NC=C7N=C(NC8=CC=CC=C8)N(C8CCCC8)C7=N6)C=C5)CC4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "2815": {"pro_comp_id": 1994, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1994_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCCN4CCN(C5=CC=C(NC6=NC=C7N=C(NC8=CC=CC=C8)N(C8CCCC8)C7=N6)C=C5)CC4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "2816": {"pro_comp_id": 1994, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1994_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCCN4CCN(C5=CC=C(NC6=NC=C7N=C(NC8=CC=CC=C8)N(C8CCCC8)C7=N6)C=C5)CC4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "2817": {"pro_comp_id": 1995, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1995_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2818": {"pro_comp_id": 1995, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1995_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2819": {"pro_comp_id": 1995, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1995_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "2820": {"pro_comp_id": 1996, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1996_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2821": {"pro_comp_id": 1996, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1996_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2822": {"pro_comp_id": 1996, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1996_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2823": {"pro_comp_id": 1997, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1997_protac.mol2", "smiles": "CN(CCOCCOCCN1CCN(C2=CC=C(NC3=NC=C4N=C(NC5=CC=CC=C5)N(C5CCCC5)C4=N3)C=C2)CC1)CC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2824": {"pro_comp_id": 1997, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1997_protac.mol2", "smiles": "CN(CCOCCOCCN1CCN(C2=CC=C(NC3=NC=C4N=C(NC5=CC=CC=C5)N(C5CCCC5)C4=N3)C=C2)CC1)CC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2825": {"pro_comp_id": 1997, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1997_protac.mol2", "smiles": "CN(CCOCCOCCN1CCN(C2=CC=C(NC3=NC=C4N=C(NC5=CC=CC=C5)N(C5CCCC5)C4=N3)C=C2)CC1)CC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2826": {"pro_comp_id": 1998, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1998_protac.mol2", "smiles": "CN(CCOCCOCCOCCN1CCN(C2=CC=C(NC3=NC=C4N=C(NC5=CC=CC=C5)N(C5CCCC5)C4=N3)C=C2)CC1)CC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": 1}, "2827": {"pro_comp_id": 1998, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1998_protac.mol2", "smiles": "CN(CCOCCOCCOCCN1CCN(C2=CC=C(NC3=NC=C4N=C(NC5=CC=CC=C5)N(C5CCCC5)C4=N3)C=C2)CC1)CC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": 0}, "2828": {"pro_comp_id": 1998, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1998_protac.mol2", "smiles": "CN(CCOCCOCCOCCN1CCN(C2=CC=C(NC3=NC=C4N=C(NC5=CC=CC=C5)N(C5CCCC5)C4=N3)C=C2)CC1)CC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2829": {"pro_comp_id": 1999, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1999_protac.mol2", "smiles": "CN(CCOCCOCCOCCOCCN1CCN(C2=CC=C(NC3=NC=C4N=C(NC5=CC=CC=C5)N(C5CCCC5)C4=N3)C=C2)CC1)CC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2830": {"pro_comp_id": 1999, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1999_protac.mol2", "smiles": "CN(CCOCCOCCOCCOCCN1CCN(C2=CC=C(NC3=NC=C4N=C(NC5=CC=CC=C5)N(C5CCCC5)C4=N3)C=C2)CC1)CC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2831": {"pro_comp_id": 1999, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "1999_protac.mol2", "smiles": "CN(CCOCCOCCOCCOCCN1CCN(C2=CC=C(NC3=NC=C4N=C(NC5=CC=CC=C5)N(C5CCCC5)C4=N3)C=C2)CC1)CC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2832": {"pro_comp_id": 2000, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "2000_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2833": {"pro_comp_id": 2000, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "2000_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2834": {"pro_comp_id": 2000, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "2000_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2835": {"pro_comp_id": 2001, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "2001_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2836": {"pro_comp_id": 2001, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "2001_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2837": {"pro_comp_id": 2001, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "2001_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2838": {"pro_comp_id": 2002, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "2002_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2839": {"pro_comp_id": 2002, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "2002_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2840": {"pro_comp_id": 2002, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_211_lig_smina_out.mol2", "protac_path": "2002_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCN3CCN(C4=CC=C(NC5=NC=C6N=C(NC7=CC=CC=C7)N(C7CCCC7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2841": {"pro_comp_id": 2003, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CBP_Q92793_238_lig_smina_out.mol2", "protac_path": "2003_protac.mol2", "smiles": "CNC(=O)N1CCC2=C(C1)C(N1CCCC3=CC(C4=CN(C)N=C4)=C(C(F)F)C=C31)=NN2C1CCN(C(=O)CCOCCOCCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "2842": {"pro_comp_id": 2003, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EP300_Q09472_238_lig_smina_out.mol2", "protac_path": "2003_protac.mol2", "smiles": "CNC(=O)N1CCC2=C(C1)C(N1CCCC3=CC(C4=CN(C)N=C4)=C(C(F)F)C=C31)=NN2C1CCN(C(=O)CCOCCOCCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "2843": {"pro_comp_id": 2003, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CBP_Q92793_238_lig_smina_out.mol2", "protac_path": "2003_protac.mol2", "smiles": "CNC(=O)N1CCC2=C(C1)C(N1CCCC3=CC(C4=CN(C)N=C4)=C(C(F)F)C=C31)=NN2C1CCN(C(=O)CCOCCOCCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "2844": {"pro_comp_id": 2003, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EP300_Q09472_238_lig_smina_out.mol2", "protac_path": "2003_protac.mol2", "smiles": "CNC(=O)N1CCC2=C(C1)C(N1CCCC3=CC(C4=CN(C)N=C4)=C(C(F)F)C=C31)=NN2C1CCN(C(=O)CCOCCOCCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "2845": {"pro_comp_id": 2004, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_258_lig_smina_out.mol2", "protac_path": "2004_protac.mol2", "smiles": "CC(C)NC1=CC(N2C=CC3=CC(C#N)=CN=C32)=NC=C1C(=O)N[C@H]1CC[C@H](C(=O)NCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "2846": {"pro_comp_id": 2005, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_258_lig_smina_out.mol2", "protac_path": "2005_protac.mol2", "smiles": "CC(C)NC1=CC(N2C=CC3=CC(C#N)=CN=C32)=NC=C1C(=O)N[C@H]1CC[C@H](C(=O)NCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "2847": {"pro_comp_id": 2006, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_258_lig_smina_out.mol2", "protac_path": "2006_protac.mol2", "smiles": "CC(C)NC1=CC(N2C=CC3=CC(C#N)=CN=C32)=NC=C1C(=O)N[C@H]1CC[C@H](C(=O)NCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "2848": {"pro_comp_id": 2007, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_258_lig_smina_out.mol2", "protac_path": "2007_protac.mol2", "smiles": "CC(C)NC1=CC(N2C=CC3=CC(C#N)=CN=C32)=NC=C1C(=O)N[C@H]1CC[C@H](C(=O)NCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "2849": {"pro_comp_id": 2008, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_258_lig_smina_out.mol2", "protac_path": "2008_protac.mol2", "smiles": "CC(C)NC1=CC(N2C=CC3=CC(C#N)=CN=C32)=NC=C1C(=O)N[C@H]1CC[C@H](C(=O)NCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "2850": {"pro_comp_id": 2009, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_258_lig_smina_out.mol2", "protac_path": "2009_protac.mol2", "smiles": "CC(C)NC1=CC(N2C=CC3=CC(C#N)=CN=C32)=NC=C1C(=O)N[C@H]1CC[C@H](C(=O)NCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "2851": {"pro_comp_id": 2010, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_258_lig_smina_out.mol2", "protac_path": "2010_protac.mol2", "smiles": "CC(C)NC1=CC(N2C=CC3=CC(C#N)=CN=C32)=NC=C1C(=O)N[C@H]1CC[C@H](C(=O)NCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "2852": {"pro_comp_id": 2011, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_258_lig_smina_out.mol2", "protac_path": "2011_protac.mol2", "smiles": "CC(C)NC1=CC(N2C=CC3=CC(C#N)=CN=C32)=NC=C1C(=O)N[C@H]1CC[C@H](C(=O)NCCOCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "2853": {"pro_comp_id": 2012, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC3_O15379_257_lig_smina_out.mol2", "protac_path": "2012_protac.mol2", "smiles": "CCCNNC(=O)C1=CC=C(C2=CC=C(NC(=O)COCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1", "label": -1}, "2854": {"pro_comp_id": 2013, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC3_O15379_257_lig_smina_out.mol2", "protac_path": "2013_protac.mol2", "smiles": "CCCNNC(=O)C1=CC=C(C2=CC=C(NC(=O)COCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1", "label": -1}, "2855": {"pro_comp_id": 2014, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC3_O15379_257_lig_smina_out.mol2", "protac_path": "2014_protac.mol2", "smiles": "CCCNNC(=O)C1=CC=C(C2=CC=C(NC(=O)COCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1", "label": -1}, "2856": {"pro_comp_id": 2015, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC3_O15379_257_lig_smina_out.mol2", "protac_path": "2015_protac.mol2", "smiles": "CCCNNC(=O)C1=CC=C(C2=CC=C(NC(=O)CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)C=C1", "label": -1}, "2857": {"pro_comp_id": 2016, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC3_O15379_257_lig_smina_out.mol2", "protac_path": "2016_protac.mol2", "smiles": "CCCNNC(=O)C1=CC=C(C2=CC=C(NC(=O)CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)C=C1", "label": -1}, "2858": {"pro_comp_id": 2017, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC3_O15379_257_lig_smina_out.mol2", "protac_path": "2017_protac.mol2", "smiles": "CCCNNC(=O)C1=CC=C(C2=CC=C(NC(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)C=C1", "label": 1}, "2859": {"pro_comp_id": 2018, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC3_O15379_257_lig_smina_out.mol2", "protac_path": "2018_protac.mol2", "smiles": "CCCNNC(=O)C1=CC=C(C2=CC=C(NC(=O)CCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)C=C1", "label": -1}, "2860": {"pro_comp_id": 2019, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2019_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2861": {"pro_comp_id": 2019, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2019_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2862": {"pro_comp_id": 2020, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2020_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)COCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2863": {"pro_comp_id": 2020, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2020_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)COCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2864": {"pro_comp_id": 2021, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2021_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)COCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2865": {"pro_comp_id": 2021, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2021_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)COCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2866": {"pro_comp_id": 2022, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2022_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2867": {"pro_comp_id": 2022, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2022_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2868": {"pro_comp_id": 2023, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2023_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCC(=O)NCCCOCCCCOCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2869": {"pro_comp_id": 2023, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2023_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCC(=O)NCCCOCCCCOCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2870": {"pro_comp_id": 2024, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2024_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCOCCCCCOCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2871": {"pro_comp_id": 2024, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2024_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCOCCCCCOCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2872": {"pro_comp_id": 2025, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2025_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCOCCCCCCOCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2873": {"pro_comp_id": 2025, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2025_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCOCCCCCCOCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2874": {"pro_comp_id": 2026, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2026_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCOCCCCOCCCCOCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2875": {"pro_comp_id": 2026, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2026_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCOCCCCOCCCCOCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2876": {"pro_comp_id": 2027, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2027_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCOCCCCOCCCCOCCCCOCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2877": {"pro_comp_id": 2027, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2027_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCOCCCCOCCCCOCCCCOCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2878": {"pro_comp_id": 2028, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2028_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCOCCOCCOCCOCCOCCOCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2879": {"pro_comp_id": 2028, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2028_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCOCCOCCOCCOCCOCCOCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2880": {"pro_comp_id": 2029, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2029_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "2881": {"pro_comp_id": 2029, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2029_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2882": {"pro_comp_id": 2030, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2030_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2883": {"pro_comp_id": 2030, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2030_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2884": {"pro_comp_id": 2031, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2031_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2885": {"pro_comp_id": 2031, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2031_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2886": {"pro_comp_id": 2032, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2032_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCOCCCCCOCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2887": {"pro_comp_id": 2032, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2032_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCOCCCCCOCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2888": {"pro_comp_id": 2033, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2033_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2889": {"pro_comp_id": 2033, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2033_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2890": {"pro_comp_id": 2034, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2034_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2891": {"pro_comp_id": 2034, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2034_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2892": {"pro_comp_id": 2035, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2035_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2893": {"pro_comp_id": 2035, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2035_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2894": {"pro_comp_id": 2036, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2036_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCOCCCCCOCCCCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2895": {"pro_comp_id": 2036, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2036_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCOCCCCCOCCCCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2896": {"pro_comp_id": 2037, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_13_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2037_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC(=O)C5(C#N)CC5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2897": {"pro_comp_id": 2037, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_13_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2037_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC(=O)C5(C#N)CC5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "2898": {"pro_comp_id": 2038, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2038_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC(=O)C5(F)CC5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "2899": {"pro_comp_id": 2038, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2038_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC(=O)C5(F)CC5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": 1}, "2900": {"pro_comp_id": 2039, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_49_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2039_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOCCN3CCN(C4=CC=C(NC5=NC=C6C(C)=C(C(C)=O)C(=O)N(C7CCCC7)C6=N5)N=C4)CC3)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": 0}, "2901": {"pro_comp_id": 2039, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "XIAP_P98170.pdb", "e3_lig_path": "XIAP_P98170_49_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2039_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOCCN3CCN(C4=CC=C(NC5=NC=C6C(C)=C(C(C)=O)C(=O)N(C7CCCC7)C6=N5)N=C4)CC3)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "2902": {"pro_comp_id": 2040, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "2040_protac.mol2", "smiles": "COC1=CC(C(=O)NCCOCCOCCOCCN2CCN(C3=CC=C(NC4=NC=C5C(C)=C(C(C)=O)C(=O)N(C6CCCC6)C5=N4)N=C3)CC2)=CC=C1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(C2=CC=C(Cl)C=C2F)[C@H]1C1=CC=CC(Cl)=C1F", "label": 0}, "2903": {"pro_comp_id": 2040, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "2040_protac.mol2", "smiles": "COC1=CC(C(=O)NCCOCCOCCOCCN2CCN(C3=CC=C(NC4=NC=C5C(C)=C(C(C)=O)C(=O)N(C6CCCC6)C5=N4)N=C3)CC2)=CC=C1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(C2=CC=C(Cl)C=C2F)[C@H]1C1=CC=CC(Cl)=C1F", "label": 0}, "2904": {"pro_comp_id": 2041, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "2041_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCCOCCOCCOCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2905": {"pro_comp_id": 2041, "tar_path": "AURKB_Q96GD4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKB_Q96GD4_239_lig_smina_out.mol2", "protac_path": "2041_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCCOCCOCCOCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2906": {"pro_comp_id": 2041, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "2041_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCCOCCOCCOCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2907": {"pro_comp_id": 2042, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "2042_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2908": {"pro_comp_id": 2043, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "2043_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2909": {"pro_comp_id": 2044, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "2044_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCOCCOCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "2910": {"pro_comp_id": 2044, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "2044_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCOCCOCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2911": {"pro_comp_id": 2045, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "2045_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCOCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2912": {"pro_comp_id": 2045, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "2045_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCOCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2913": {"pro_comp_id": 2046, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "2046_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "2914": {"pro_comp_id": 2047, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "2047_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "2915": {"pro_comp_id": 2048, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "2048_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": 1}, "2916": {"pro_comp_id": 2049, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "2049_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": 0}, "2917": {"pro_comp_id": 2050, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "2050_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCC(=O)NCCCOCCOCCOCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": 0}, "2918": {"pro_comp_id": 2051, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_205_lig_smina_out.mol2", "protac_path": "2051_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCCNC(=O)CCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "2919": {"pro_comp_id": 2052, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_205_lig_smina_out.mol2", "protac_path": "2052_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCCNC(=O)CCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "2920": {"pro_comp_id": 2053, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_205_lig_smina_out.mol2", "protac_path": "2053_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "2921": {"pro_comp_id": 2054, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_205_lig_smina_out.mol2", "protac_path": "2054_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "2922": {"pro_comp_id": 2055, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_205_lig_smina_out.mol2", "protac_path": "2055_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCCNC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "2923": {"pro_comp_id": 2056, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_205_lig_smina_out.mol2", "protac_path": "2056_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "2924": {"pro_comp_id": 2057, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_205_lig_smina_out.mol2", "protac_path": "2057_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](NC(=O)CCC(=O)NCCCCCCNC3=NC=CC(C4=C(C5=CC=CC(NS(=O)(=O)C6=C(F)C=CC=C6F)=C5F)N=C(C(C)(C)C)S4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2925": {"pro_comp_id": 2058, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_205_lig_smina_out.mol2", "protac_path": "2058_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)N3CCC(C4=NC(C5=CC=CC(NS(=O)(=O)C6=C(F)C=CC=C6F)=C5F)=C(C5=CC=NC(N)=N5)S4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "2926": {"pro_comp_id": 2059, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_205_lig_smina_out.mol2", "protac_path": "2059_protac.mol2", "smiles": "NC1=NC=CC(C2=C(C3=CC=CC(NS(=O)(=O)C4=C(F)C=CC=C4F)=C3F)N=C(C3CCN(C(=O)CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)S2)=N1", "label": 0}, "2927": {"pro_comp_id": 2060, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "2060_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(CC5CN(C(=O)CCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)=CC=C32)=C1F", "label": 0}, "2928": {"pro_comp_id": 2061, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "2061_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(CCCCCCCCCC(=O)N5CCN(CC6=CC=C(CNC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)C=C6)CC5)CC4)=CC=C32)=C1F", "label": 0}, "2929": {"pro_comp_id": 2062, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "2062_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(CCCCCCCCCC(=O)N5CCN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)=CC=C32)=C1F", "label": 0}, "2930": {"pro_comp_id": 2063, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "2063_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(CC(=O)NCCCOCCCCOCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": 0}, "2931": {"pro_comp_id": 2064, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "2064_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCN5C=C(COCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)=CC=C32)=C1F", "label": 0}, "2932": {"pro_comp_id": 2065, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_122_lig_smina_out.mol2", "protac_path": "2065_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(N2C=C(C3=CN=CN=C3)C3=NC(N(C)C4CCN(C(=O)CCOCCOCCOCCOCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C32)=C1F", "label": 0}, "2933": {"pro_comp_id": 2066, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_1_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "2066_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCOCCOC(=O)N3CCC[C@@H](N4N=C(C5=CC=C(OC6=CC=C(F)C=C6F)C=C5)C(C(N)=O)=C4N)C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "2934": {"pro_comp_id": 2067, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_1_lig_smina_out.mol2", "war_path": "BTK_Q06187_28_lig_smina_out.mol2", "protac_path": "2067_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCC3=CN=C(COC(=O)N4CCC[C@@H](N5N=C(C6=CC=C(OC7=CC=C(F)C=C7F)C=C6)C(C(N)=O)=C5N)C4)C=N3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": 0}, "2936": {"pro_comp_id": 2069, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_244_lig_smina_out.mol2", "protac_path": "2069_protac.mol2", "smiles": "NC1=NC(NC2=CC=C(S(=O)(=O)NCCOCC3=CN(CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)=NN1C(=O)C1=C(F)C=CC=C1F", "label": -1}, "2937": {"pro_comp_id": 2070, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_261_lig_smina_out.mol2", "protac_path": "2070_protac.mol2", "smiles": "CC1=C(C(=O)N2N=C(NC3=CC=C(S(=O)(=O)NCCOCC4=CN(CCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)C=C3)N=C2N)SC=C1", "label": -1}, "2938": {"pro_comp_id": 2071, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_261_lig_smina_out.mol2", "protac_path": "2071_protac.mol2", "smiles": "CC1=C(C(=O)N2N=C(NC3=CC=C(S(=O)(=O)NCCOCC4=CN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)C=C3)N=C2N)SC=C1", "label": 1}, "2939": {"pro_comp_id": 2071, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_261_lig_smina_out.mol2", "protac_path": "2071_protac.mol2", "smiles": "CC1=C(C(=O)N2N=C(NC3=CC=C(S(=O)(=O)NCCOCC4=CN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)C=C3)N=C2N)SC=C1", "label": 1}, "2940": {"pro_comp_id": 2071, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_261_lig_smina_out.mol2", "protac_path": "2071_protac.mol2", "smiles": "CC1=C(C(=O)N2N=C(NC3=CC=C(S(=O)(=O)NCCOCC4=CN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)C=C3)N=C2N)SC=C1", "label": 1}, "2941": {"pro_comp_id": 2071, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_261_lig_smina_out.mol2", "protac_path": "2071_protac.mol2", "smiles": "CC1=C(C(=O)N2N=C(NC3=CC=C(S(=O)(=O)NCCOCC4=CN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)C=C3)N=C2N)SC=C1", "label": 1}, "2942": {"pro_comp_id": 2071, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_261_lig_smina_out.mol2", "protac_path": "2071_protac.mol2", "smiles": "CC1=C(C(=O)N2N=C(NC3=CC=C(S(=O)(=O)NCCOCC4=CN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)C=C3)N=C2N)SC=C1", "label": 1}, "2943": {"pro_comp_id": 2071, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_261_lig_smina_out.mol2", "protac_path": "2071_protac.mol2", "smiles": "CC1=C(C(=O)N2N=C(NC3=CC=C(S(=O)(=O)NCCOCC4=CN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)C=C3)N=C2N)SC=C1", "label": 1}, "2944": {"pro_comp_id": 2072, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_261_lig_smina_out.mol2", "protac_path": "2072_protac.mol2", "smiles": "CC1=C(C(=O)N2N=C(NC3=CC=C(S(=O)(=O)NCCOCC4=CN(CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)C=C3)N=C2N)SC=C1", "label": -1}, "2945": {"pro_comp_id": 2073, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2073_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)C=C23)=C1F", "label": -1}, "2946": {"pro_comp_id": 2073, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2073_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)C=C23)=C1F", "label": -1}, "2947": {"pro_comp_id": 2073, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2073_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)C=C23)=C1F", "label": -1}, "2948": {"pro_comp_id": 2073, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2073_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)C=C23)=C1F", "label": -1}, "2949": {"pro_comp_id": 2073, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2073_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)C=C23)=C1F", "label": -1}, "2950": {"pro_comp_id": 2073, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2073_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)C=C23)=C1F", "label": 1}, "2951": {"pro_comp_id": 2073, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2073_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)C=C23)=C1F", "label": 1}, "2952": {"pro_comp_id": 2073, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2073_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)C=C23)=C1F", "label": 1}, "2953": {"pro_comp_id": 2074, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2074_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2954": {"pro_comp_id": 2074, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2074_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2955": {"pro_comp_id": 2074, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2074_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2956": {"pro_comp_id": 2074, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2074_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2957": {"pro_comp_id": 2074, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2074_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2958": {"pro_comp_id": 2074, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2074_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2959": {"pro_comp_id": 2074, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2074_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2960": {"pro_comp_id": 2074, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2074_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2961": {"pro_comp_id": 2075, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2075_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2962": {"pro_comp_id": 2075, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2075_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2963": {"pro_comp_id": 2075, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2075_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2964": {"pro_comp_id": 2075, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2075_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2965": {"pro_comp_id": 2075, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2075_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2966": {"pro_comp_id": 2075, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2075_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2967": {"pro_comp_id": 2075, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2075_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2968": {"pro_comp_id": 2075, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "2075_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(OCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "2969": {"pro_comp_id": 2076, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2076_protac.mol2", "smiles": "CN(CCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": 1}, "2970": {"pro_comp_id": 2077, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2077_protac.mol2", "smiles": "CN(CCCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2971": {"pro_comp_id": 2078, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2078_protac.mol2", "smiles": "CN(CCOCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2972": {"pro_comp_id": 2079, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2079_protac.mol2", "smiles": "CN(CCOCCOCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2973": {"pro_comp_id": 2080, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2080_protac.mol2", "smiles": "CN(CCOCCOCCOCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2974": {"pro_comp_id": 2081, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2081_protac.mol2", "smiles": "CN(CCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2975": {"pro_comp_id": 2082, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2082_protac.mol2", "smiles": "CN(CCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2976": {"pro_comp_id": 2083, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2083_protac.mol2", "smiles": "CN(CCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2977": {"pro_comp_id": 2084, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2084_protac.mol2", "smiles": "CN(CCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2978": {"pro_comp_id": 2085, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2085_protac.mol2", "smiles": "CN(C/C=C/C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1)CCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2979": {"pro_comp_id": 2086, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2086_protac.mol2", "smiles": "CN(CCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCCC(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2980": {"pro_comp_id": 2087, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2087_protac.mol2", "smiles": "CN(C/C=C/C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1)CCOCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2981": {"pro_comp_id": 2088, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2088_protac.mol2", "smiles": "CN(CCCC(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1)CCOCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2982": {"pro_comp_id": 2089, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2089_protac.mol2", "smiles": "CN(CCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)CC(C#N)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2983": {"pro_comp_id": 2090, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2090_protac.mol2", "smiles": "CN(CCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)/C=C/C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2984": {"pro_comp_id": 2091, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2091_protac.mol2", "smiles": "CN(C/C=C/C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1)CCOCCNC(=O)CNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "2985": {"pro_comp_id": 2092, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2092_protac.mol2", "smiles": "CN(CCCC(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1)CCOCCNC(=O)CNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "2986": {"pro_comp_id": 2093, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "2093_protac.mol2", "smiles": "CN(CCOCCNC(=O)CNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)C(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](N2N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C3=C(N)N=CN=C32)C1", "label": -1}, "2987": {"pro_comp_id": 2094, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3_P36888_230_lig_smina_out.mol2", "protac_path": "2094_protac.mol2", "smiles": "CCCNC1=NC(NC2=CC=C(C#N)C=C2)=NC=C1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)CCCNC(=O)CCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2988": {"pro_comp_id": 2095, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3_P36888_230_lig_smina_out.mol2", "protac_path": "2095_protac.mol2", "smiles": "CCCNC1=NC(NC2=CC=C(C#N)C=C2)=NC=C1C#CCCCNC(=O)[C@H](C)N(C)C(=O)CCCN(C)CCCNC(=O)CCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2989": {"pro_comp_id": 2096, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3_P36888_230_lig_smina_out.mol2", "protac_path": "2096_protac.mol2", "smiles": "CCCNC1=NC(NC2=CC=C(C#N)C=C2)=NC=C1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C(C#N)=C/C(C)(C)N(C)CCCNC(=O)CCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "2990": {"pro_comp_id": 2097, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FKBP12_F36V_P62942_146_lig_smina_out.mol2", "protac_path": "2097_protac.mol2", "smiles": "CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC=C1OCC(=O)NCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)C1=CC(OC)=C(OC)C(OC)=C1", "label": -1}, "2991": {"pro_comp_id": 2098, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FKBP12_F36V_P62942_146_lig_smina_out.mol2", "protac_path": "2098_protac.mol2", "smiles": "CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC=C1OCC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)C1=CC(OC)=C(OC)C(OC)=C1", "label": -1}, "2992": {"pro_comp_id": 2099, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "2099_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCCNC(=O)C4=CC(CC5=N[NH]C(=O)C6=CC=CC=C56)=CC=C4F)C=CC=C3C2=O)C(=O)N1", "label": -1}, "2993": {"pro_comp_id": 2100, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "2100_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCCCCCNC(=O)C4=CC(CC5=N[NH]C(=O)C6=CC=CC=C56)=CC=C4F)C=CC=C3C2=O)C(=O)N1", "label": 0}, "2994": {"pro_comp_id": 2101, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "2101_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCCCCCCNC(=O)C4=CC(CC5=N[NH]C(=O)C6=CC=CC=C56)=CC=C4F)C=CC=C3C2=O)C(=O)N1", "label": 0}, "2995": {"pro_comp_id": 2102, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "2102_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)COC3=C(F)C(F)=CC=C3C3=CSC(N4CCOCC4)=N3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2996": {"pro_comp_id": 2102, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "2102_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)COC3=C(F)C(F)=CC=C3C3=CSC(N4CCOCC4)=N3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "2997": {"pro_comp_id": 2103, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_Q5S007_245_lig_smina_out.mol2", "protac_path": "2103_protac.mol2", "smiles": "N#CC1=CC=CC(C2=C[NH]C3=NC=NC(N4CCOC(CNC(=O)CCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)=C23)=C1", "label": 0}, "2998": {"pro_comp_id": 2104, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_Q5S007_245_lig_smina_out.mol2", "protac_path": "2104_protac.mol2", "smiles": "N#CC1=CC=CC(C2=C[NH]C3=NC=NC(N4CCOC(CC(=O)NCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)=C23)=C1", "label": 0}, "2999": {"pro_comp_id": 2105, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_Q5S007_245_lig_smina_out.mol2", "protac_path": "2105_protac.mol2", "smiles": "N#CC1=CC=CC(C2=C[NH]C3=NC=NC(N4CCOC(C(=O)NCC5CCN(CC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)=C23)=C1", "label": 0}, "3000": {"pro_comp_id": 2106, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_Q5S007_245_lig_smina_out.mol2", "protac_path": "2106_protac.mol2", "smiles": "N#CC1=CC=CC(C2=C[NH]C3=NC=NC(N4CCN(C(=O)CCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=C23)=C1", "label": 0}, "3001": {"pro_comp_id": 2107, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_Q5S007_232_lig_smina_out.mol2", "protac_path": "2107_protac.mol2", "smiles": "CCNC1=NC(NC2=CC(F)=C(C(=O)N3CCOC(CNC(=O)CCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)C=C2OC)=NC=C1C(F)(F)F", "label": 0}, "3002": {"pro_comp_id": 2108, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_Q5S007_232_lig_smina_out.mol2", "protac_path": "2108_protac.mol2", "smiles": "CCNC1=NC(NC2=CC(F)=C(C(=O)NCC3CCN(C(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": 0}, "3003": {"pro_comp_id": 2109, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_Q5S007_232_lig_smina_out.mol2", "protac_path": "2109_protac.mol2", "smiles": "CCNC1=NC(NC2=CC(F)=C(C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2OC)=NC=C1C(F)(F)F", "label": 0}, "3004": {"pro_comp_id": 2110, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_264_lig_smina_out.mol2", "protac_path": "2110_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCCCCC(=O)NC1=CC=C(NC(=O)CCCCCCC(=O)NO)C=C1", "label": -1}, "3005": {"pro_comp_id": 2110, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_264_lig_smina_out.mol2", "protac_path": "2110_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCCCCC(=O)NC1=CC=C(NC(=O)CCCCCCC(=O)NO)C=C1", "label": -1}, "3006": {"pro_comp_id": 2110, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_264_lig_smina_out.mol2", "protac_path": "2110_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCCCCC(=O)NC1=CC=C(NC(=O)CCCCCCC(=O)NO)C=C1", "label": -1}, "3008": {"pro_comp_id": 2111, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_269_lig_smina_out.mol2", "protac_path": "2111_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCOCCOCCNC(=O)C1=CC=CC(C(=O)NO)=C1", "label": -1}, "3009": {"pro_comp_id": 2111, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "2111_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCOCCOCCNC(=O)C1=CC=CC(C(=O)NO)=C1", "label": -1}, "3011": {"pro_comp_id": 2112, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_268_lig_smina_out.mol2", "protac_path": "2112_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCOCCOCC(=O)NC1=CC=CC(C(=O)NO)=C1", "label": -1}, "3012": {"pro_comp_id": 2112, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_268_lig_smina_out.mol2", "protac_path": "2112_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCOCCOCC(=O)NC1=CC=CC(C(=O)NO)=C1", "label": -1}, "3013": {"pro_comp_id": 2113, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_237_lig_smina_out.mol2", "protac_path": "2113_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": 1}, "3014": {"pro_comp_id": 2114, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_237_lig_smina_out.mol2", "protac_path": "2114_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": 1}, "3015": {"pro_comp_id": 2114, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_237_lig_smina_out.mol2", "protac_path": "2114_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3016": {"pro_comp_id": 2114, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_237_lig_smina_out.mol2", "protac_path": "2114_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3017": {"pro_comp_id": 2114, "tar_path": "CDK7_P50613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK7_P50613_237_lig_smina_out.mol2", "protac_path": "2114_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3018": {"pro_comp_id": 2114, "tar_path": "RPS6KA3_P51812.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA3_P51812_237_lig_smina_out.mol2", "protac_path": "2114_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3019": {"pro_comp_id": 2114, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAPK7_Q13164_237_lig_smina_out.mol2", "protac_path": "2114_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3020": {"pro_comp_id": 2114, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_237_lig_smina_out.mol2", "protac_path": "2114_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3021": {"pro_comp_id": 2114, "tar_path": "CDK10_Q15131.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK10_Q15131_237_lig_smina_out.mol2", "protac_path": "2114_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3022": {"pro_comp_id": 2114, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_237_lig_smina_out.mol2", "protac_path": "2114_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3023": {"pro_comp_id": 2114, "tar_path": "STK33_Q9BYT3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK33_Q9BYT3_237_lig_smina_out.mol2", "protac_path": "2114_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3024": {"pro_comp_id": 2115, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_237_lig_smina_out.mol2", "protac_path": "2115_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCCCCCCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": 1}, "3025": {"pro_comp_id": 2116, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_237_lig_smina_out.mol2", "protac_path": "2116_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": 1}, "3026": {"pro_comp_id": 2116, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_237_lig_smina_out.mol2", "protac_path": "2116_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3027": {"pro_comp_id": 2116, "tar_path": "NUAK1_O60285.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NUAK1_O60285_237_lig_smina_out.mol2", "protac_path": "2116_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3028": {"pro_comp_id": 2116, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_237_lig_smina_out.mol2", "protac_path": "2116_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3029": {"pro_comp_id": 2116, "tar_path": "RPS6KA3_P51812.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA3_P51812_237_lig_smina_out.mol2", "protac_path": "2116_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3030": {"pro_comp_id": 2116, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_237_lig_smina_out.mol2", "protac_path": "2116_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3031": {"pro_comp_id": 2116, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_237_lig_smina_out.mol2", "protac_path": "2116_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3032": {"pro_comp_id": 2116, "tar_path": "STK33_Q9BYT3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK33_Q9BYT3_237_lig_smina_out.mol2", "protac_path": "2116_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "3033": {"pro_comp_id": 2117, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_242_lig_smina_out.mol2", "protac_path": "2117_protac.mol2", "smiles": "CS(=O)(=O)C1=CC=CC(CNC2=NC(NC3=CC=C(C(=O)NCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC=C2C(F)(F)F)=C1", "label": 1}, "3034": {"pro_comp_id": 2118, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_226_lig_smina_out.mol2", "protac_path": "2118_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC(C)=C(C3CCN(CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC(C)C)=NC=C1C(F)(F)F", "label": 1}, "3035": {"pro_comp_id": 2118, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_226_lig_smina_out.mol2", "protac_path": "2118_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC(C)=C(C3CCN(CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC(C)C)=NC=C1C(F)(F)F", "label": -1}, "3036": {"pro_comp_id": 2118, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PYK2_Q14289_226_lig_smina_out.mol2", "protac_path": "2118_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC(C)=C(C3CCN(CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC(C)C)=NC=C1C(F)(F)F", "label": -1}, "3037": {"pro_comp_id": 2119, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_215_lig_smina_out.mol2", "protac_path": "2119_protac.mol2", "smiles": "C[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CN=C(N3CCC(CCN4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C5)CC4)CC3)N=C2)N1CC(C)(C)F", "label": 1}, "3038": {"pro_comp_id": 2120, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_215_lig_smina_out.mol2", "protac_path": "2120_protac.mol2", "smiles": "C[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CN=C(N3CCC(OCCN4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C5)CC4)CC3)N=C2)N1CC(C)(C)F", "label": 1}, "3039": {"pro_comp_id": 2121, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_174_lig_smina_out.mol2", "protac_path": "2121_protac.mol2", "smiles": "C[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=C(F)C=C(OCCCCCN3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)CC5=C4)CC3)C=C2F)N1CC(C)(C)F", "label": 1}, "3040": {"pro_comp_id": 2122, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_215_lig_smina_out.mol2", "protac_path": "2122_protac.mol2", "smiles": "C[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CN=C(N3CCC(CN4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)CC7=C6)CC5)CC4)CC3)N=C2)N1CC(C)(C)F", "label": 1}, "3041": {"pro_comp_id": 2123, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_215_lig_smina_out.mol2", "protac_path": "2123_protac.mol2", "smiles": "C[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CN=C(N3CCC4(CCN(CCC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)CC7=C6)CC5)CC4)CC3)N=C2)N1CC(C)(C)F", "label": 1}, "3042": {"pro_comp_id": 2124, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_215_lig_smina_out.mol2", "protac_path": "2124_protac.mol2", "smiles": "C[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CN=C(N3CCC(CCN4CCC5(CC4)CCN(C4=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C4)CC5)CC3)N=C2)N1CC(C)(C)F", "label": 1}, "3043": {"pro_comp_id": 2125, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_66_lig_smina_out.mol2", "war_path": "ER_P03372_215_lig_smina_out.mol2", "protac_path": "2125_protac.mol2", "smiles": "COC1=CC(N2CCN(CCC3CCN(C4=NC=C([C@@H]5C6=C(C[C@@H](C)N5CC(C)(C)F)C5=CC=CC=C5[NH]6)C=N4)CC3)CC2)=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2", "label": 1}, "3044": {"pro_comp_id": 2126, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_215_lig_smina_out.mol2", "protac_path": "2126_protac.mol2", "smiles": "C[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CN=C(N3CCC(CN4CCOC5(CC4)CCN(C4=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C4)CC5)CC3)N=C2)N1CC(C)(C)F", "label": 1}, "3045": {"pro_comp_id": 2127, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_215_lig_smina_out.mol2", "protac_path": "2127_protac.mol2", "smiles": "C[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CN=C(N3CCC(CCN4CCOC5(CC4)CCN(C4=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C4)CC5)CC3)N=C2)N1CC(C)(C)F", "label": 1}, "3046": {"pro_comp_id": 2128, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_215_lig_smina_out.mol2", "protac_path": "2128_protac.mol2", "smiles": "C[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CN=C(N3CCC4(CC3)CC(CN3CC5(CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)CC7=C6)CC5)C3)C4)N=C2)N1CC(C)(C)F", "label": 1}, "3047": {"pro_comp_id": 2129, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_66_lig_smina_out.mol2", "war_path": "ER_P03372_215_lig_smina_out.mol2", "protac_path": "2129_protac.mol2", "smiles": "COC1=CC(N2CCN(CC3CCN(C4=NC=C([C@@H]5C6=C(C[C@@H](C)N5CC(C)(C)F)C5=CC=CC=C5[NH]6)C=N4)CC3)CC2)=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2", "label": 1}, "3048": {"pro_comp_id": 2130, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_215_lig_smina_out.mol2", "protac_path": "2130_protac.mol2", "smiles": "C[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CN=C(OC3CCC4(CC3)CCN(CC3CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C5)CC3)CC4)N=C2)N1CC(C)(C)F", "label": 1}, "3049": {"pro_comp_id": 2131, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "2131_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCC3=CC=C(OCCN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C=C3)=C2)SC=N1", "label": 1}, "3050": {"pro_comp_id": 2131, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_94_lig_smina_out.mol2", "protac_path": "2131_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCC3=CC=C(OCCN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C=C3)=C2)SC=N1", "label": 1}, "3051": {"pro_comp_id": 2132, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "2132_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCOC3=CC=C(CN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C=C3)=C2)SC=N1", "label": 1}, "3052": {"pro_comp_id": 2132, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_94_lig_smina_out.mol2", "protac_path": "2132_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCOC3=CC=C(CN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C=C3)=C2)SC=N1", "label": 1}, "3053": {"pro_comp_id": 2133, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "2133_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCC3=CC=C(CN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C=C3)=C2)SC=N1", "label": 1}, "3054": {"pro_comp_id": 2133, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_94_lig_smina_out.mol2", "protac_path": "2133_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCC3=CC=C(CN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C=C3)=C2)SC=N1", "label": 1}, "3055": {"pro_comp_id": 2134, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "2134_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCC3=CC=C(CN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C(F)=C3)=C2)SC=N1", "label": 1}, "3056": {"pro_comp_id": 2134, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_94_lig_smina_out.mol2", "protac_path": "2134_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCC3=CC=C(CN4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)C(F)=C3)=C2)SC=N1", "label": 1}, "3057": {"pro_comp_id": 2135, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK3A_P49840_221_lig_smina_out.mol2", "protac_path": "2135_protac.mol2", "smiles": "CC1=C(C)C(NC2=CC(NCCCNC(=O)CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=NC(NC3=CC=C(CC#N)C=C3)=N2)=N[NH]1", "label": 0}, "3058": {"pro_comp_id": 2135, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_221_lig_smina_out.mol2", "protac_path": "2135_protac.mol2", "smiles": "CC1=C(C)C(NC2=CC(NCCCNC(=O)CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=NC(NC3=CC=C(CC#N)C=C3)=N2)=N[NH]1", "label": 0}, "3059": {"pro_comp_id": 2136, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK3A_P49840_229_lig_smina_out.mol2", "protac_path": "2136_protac.mol2", "smiles": "CCC1=C[NH]N=C1NC1=CC(NCCCNC(=O)CCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC(NC2=CC=C(CC#N)C=C2)=N1", "label": 0}, "3060": {"pro_comp_id": 2136, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_229_lig_smina_out.mol2", "protac_path": "2136_protac.mol2", "smiles": "CCC1=C[NH]N=C1NC1=CC(NCCCNC(=O)CCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC(NC2=CC=C(CC#N)C=C2)=N1", "label": 0}, "3061": {"pro_comp_id": 2137, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PLK4_O00444_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3062": {"pro_comp_id": 2137, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AURKA_O14965_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3063": {"pro_comp_id": 2137, "tar_path": "STK17B_O94768.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "STK17B_O94768_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3064": {"pro_comp_id": 2137, "tar_path": "LATS1_O95835.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "LATS1_O95835_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3065": {"pro_comp_id": 2137, "tar_path": "PAK4_O96013.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PAK4_O96013_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3066": {"pro_comp_id": 2137, "tar_path": "EPHB2_P29323.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EPHB2_P29323_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3067": {"pro_comp_id": 2137, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3068": {"pro_comp_id": 2137, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK9_P50750_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3069": {"pro_comp_id": 2137, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ITK_Q08881_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3070": {"pro_comp_id": 2137, "tar_path": "MAP4K2_Q12851.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAP4K2_Q12851_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3071": {"pro_comp_id": 2137, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3072": {"pro_comp_id": 2137, "tar_path": "NEK9_Q8TD19.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NEK9_Q8TD19_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3073": {"pro_comp_id": 2137, "tar_path": "AURKB_Q96GD4.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AURKB_Q96GD4_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3074": {"pro_comp_id": 2137, "tar_path": "BMP2K_Q9NSY1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BMP2K_Q9NSY1_247_lig_smina_out.mol2", "protac_path": "2137_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCNC3=CC(NC4=N[NH]C(C5CC5)=C4)=NC(NC4=CC=C(CC#N)C=C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3075": {"pro_comp_id": 2138, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PAK1_Q13153_253_lig_smina_out.mol2", "protac_path": "2138_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)N3CC[C@H](NC4=NC5=CC(F)=CC=C5N(CC(F)F)C5=CC=C(Cl)C=C45)C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "3076": {"pro_comp_id": 2138, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PAK1_Q13153_253_lig_smina_out.mol2", "protac_path": "2138_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)N3CC[C@H](NC4=NC5=CC(F)=CC=C5N(CC(F)F)C5=CC=C(Cl)C=C45)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3079": {"pro_comp_id": 2139, "tar_path": "CDK8_P49336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK8_P49336_265_lig_smina_out.mol2", "protac_path": "2139_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCN4C=C(C5=CC=C(C6=CN=CC(Cl)=C6N6CCC7(CCNC7=O)CC6)C=C5)C=N4)=C3C2=O)C(=O)N1", "label": 0}, "3080": {"pro_comp_id": 2139, "tar_path": "CDK19_Q9BWU1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK19_Q9BWU1_265_lig_smina_out.mol2", "protac_path": "2139_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCN4C=C(C5=CC=C(C6=CN=CC(Cl)=C6N6CCC7(CCNC7=O)CC6)C=C5)C=N4)=C3C2=O)C(=O)N1", "label": 0}, "3081": {"pro_comp_id": 2140, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3082": {"pro_comp_id": 2140, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GAK_O14976_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3083": {"pro_comp_id": 2140, "tar_path": "ULK1_O75385.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ULK1_O75385_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3084": {"pro_comp_id": 2140, "tar_path": "STK17B_O94768.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STK17B_O94768_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3085": {"pro_comp_id": 2140, "tar_path": "MARK3_P27448.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MARK3_P27448_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3086": {"pro_comp_id": 2140, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Wee1_P30291_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3087": {"pro_comp_id": 2140, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3088": {"pro_comp_id": 2140, "tar_path": "CDK10_Q15131.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK10_Q15131_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3089": {"pro_comp_id": 2140, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3090": {"pro_comp_id": 2140, "tar_path": "MARK2_Q7KZI7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MARK2_Q7KZI7_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3091": {"pro_comp_id": 2140, "tar_path": "AURKB_Q96GD4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKB_Q96GD4_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3092": {"pro_comp_id": 2140, "tar_path": "MARK4_Q96L34.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MARK4_Q96L34_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3093": {"pro_comp_id": 2140, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3094": {"pro_comp_id": 2140, "tar_path": "SNRK_Q9NRH2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SNRK_Q9NRH2_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3095": {"pro_comp_id": 2140, "tar_path": "BMP2K_Q9NSY1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BMP2K_Q9NSY1_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3096": {"pro_comp_id": 2140, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_207_lig_smina_out.mol2", "protac_path": "2140_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC2=CC(NC3=NC=C(C4CC4)C(NCCCNC(=O)C4CCC4)=N3)=CC=C2C1", "label": -1}, "3097": {"pro_comp_id": 2141, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GAK_O14976_207_lig_smina_out.mol2", "protac_path": "2141_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC4=CC(NC5=NC=C(C6CC6)C(NCCCNC(=O)C6CCC6)=N5)=CC=C4C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3098": {"pro_comp_id": 2141, "tar_path": "ULK1_O75385.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ULK1_O75385_207_lig_smina_out.mol2", "protac_path": "2141_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC4=CC(NC5=NC=C(C6CC6)C(NCCCNC(=O)C6CCC6)=N5)=CC=C4C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3099": {"pro_comp_id": 2141, "tar_path": "STK17B_O94768.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "STK17B_O94768_207_lig_smina_out.mol2", "protac_path": "2141_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC4=CC(NC5=NC=C(C6CC6)C(NCCCNC(=O)C6CCC6)=N5)=CC=C4C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3100": {"pro_comp_id": 2141, "tar_path": "RPS6KB1_P23443.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "RPS6KB1_P23443_207_lig_smina_out.mol2", "protac_path": "2141_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC4=CC(NC5=NC=C(C6CC6)C(NCCCNC(=O)C6CCC6)=N5)=CC=C4C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3101": {"pro_comp_id": 2141, "tar_path": "MARK3_P27448.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MARK3_P27448_207_lig_smina_out.mol2", "protac_path": "2141_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC4=CC(NC5=NC=C(C6CC6)C(NCCCNC(=O)C6CCC6)=N5)=CC=C4C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3102": {"pro_comp_id": 2141, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Wee1_P30291_207_lig_smina_out.mol2", "protac_path": "2141_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC4=CC(NC5=NC=C(C6CC6)C(NCCCNC(=O)C6CCC6)=N5)=CC=C4C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3103": {"pro_comp_id": 2141, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_207_lig_smina_out.mol2", "protac_path": "2141_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC4=CC(NC5=NC=C(C6CC6)C(NCCCNC(=O)C6CCC6)=N5)=CC=C4C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3104": {"pro_comp_id": 2141, "tar_path": "MARK2_Q7KZI7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MARK2_Q7KZI7_207_lig_smina_out.mol2", "protac_path": "2141_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC4=CC(NC5=NC=C(C6CC6)C(NCCCNC(=O)C6CCC6)=N5)=CC=C4C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3105": {"pro_comp_id": 2141, "tar_path": "MARK4_Q96L34.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MARK4_Q96L34_207_lig_smina_out.mol2", "protac_path": "2141_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC4=CC(NC5=NC=C(C6CC6)C(NCCCNC(=O)C6CCC6)=N5)=CC=C4C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3106": {"pro_comp_id": 2141, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_207_lig_smina_out.mol2", "protac_path": "2141_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC4=CC(NC5=NC=C(C6CC6)C(NCCCNC(=O)C6CCC6)=N5)=CC=C4C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3107": {"pro_comp_id": 2141, "tar_path": "SNRK_Q9NRH2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SNRK_Q9NRH2_207_lig_smina_out.mol2", "protac_path": "2141_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC4=CC(NC5=NC=C(C6CC6)C(NCCCNC(=O)C6CCC6)=N5)=CC=C4C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3108": {"pro_comp_id": 2141, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_207_lig_smina_out.mol2", "protac_path": "2141_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC4=CC(NC5=NC=C(C6CC6)C(NCCCNC(=O)C6CCC6)=N5)=CC=C4C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3109": {"pro_comp_id": 2141, "tar_path": "SIK3_Q9Y2K2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SIK3_Q9Y2K2_207_lig_smina_out.mol2", "protac_path": "2141_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC4=CC(NC5=NC=C(C6CC6)C(NCCCNC(=O)C6CCC6)=N5)=CC=C4C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3110": {"pro_comp_id": 2142, "tar_path": "ABL1_P00519.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL1_P00519_260_lig_smina_out.mol2", "protac_path": "2142_protac.mol2", "smiles": "O=C(CNC(=O)C1=CC=CC(C2=CC(NC3=CC=C(OC(F)(F)F)C=C3)=NC=N2)=C1)NCCCOCCOCCOCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "3111": {"pro_comp_id": 2143, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Wee1_P30291_48_lig_smina_out.mol2", "protac_path": "2143_protac.mol2", "smiles": "CC1=NC(NC2=NC=C(C(=O)NC3=C(C)C=CC=C3Cl)S2)=CC(N2CCN(CC(=O)NCCCOCCOCCOCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=N1", "label": -1}, "3112": {"pro_comp_id": 2143, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CSK_P41240_48_lig_smina_out.mol2", "protac_path": "2143_protac.mol2", "smiles": "CC1=NC(NC2=NC=C(C(=O)NC3=C(C)C=CC=C3Cl)S2)=CC(N2CCN(CC(=O)NCCCOCCOCCOCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=N1", "label": -1}, "3113": {"pro_comp_id": 2143, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL2_P42684_48_lig_smina_out.mol2", "protac_path": "2143_protac.mol2", "smiles": "CC1=NC(NC2=NC=C(C(=O)NC3=C(C)C=CC=C3Cl)S2)=CC(N2CCN(CC(=O)NCCCOCCOCCOCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=N1", "label": -1}, "3114": {"pro_comp_id": 2143, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BLK_P51451_48_lig_smina_out.mol2", "protac_path": "2143_protac.mol2", "smiles": "CC1=NC(NC2=NC=C(C(=O)NC3=C(C)C=CC=C3Cl)S2)=CC(N2CCN(CC(=O)NCCCOCCOCCOCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=N1", "label": -1}, "3115": {"pro_comp_id": 2144, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3116": {"pro_comp_id": 2144, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3117": {"pro_comp_id": 2144, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GAK_O14976_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3118": {"pro_comp_id": 2144, "tar_path": "ULK1_O75385.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ULK1_O75385_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3119": {"pro_comp_id": 2144, "tar_path": "STK17B_O94768.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STK17B_O94768_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3120": {"pro_comp_id": 2144, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LCK_P06239_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3121": {"pro_comp_id": 2144, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3122": {"pro_comp_id": 2144, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FER_P16591_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3123": {"pro_comp_id": 2144, "tar_path": "EIF2AK2_P19525.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EIF2AK2_P19525_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3124": {"pro_comp_id": 2144, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Wee1_P30291_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3125": {"pro_comp_id": 2144, "tar_path": "MAPK8_P45983.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPK8_P45983_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3126": {"pro_comp_id": 2144, "tar_path": "MAPK9_P45984.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPK9_P45984_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3127": {"pro_comp_id": 2144, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LIMK2_P53671_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3128": {"pro_comp_id": 2144, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3129": {"pro_comp_id": 2144, "tar_path": "CDK16_Q00536.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK16_Q00536_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3130": {"pro_comp_id": 2144, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3131": {"pro_comp_id": 2144, "tar_path": "MAP3K11_Q16584.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP3K11_Q16584_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3132": {"pro_comp_id": 2144, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3133": {"pro_comp_id": 2144, "tar_path": "ULK3_Q6PHR2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ULK3_Q6PHR2_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3134": {"pro_comp_id": 2144, "tar_path": "CAMKK1_Q8N5S9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CAMKK1_Q8N5S9_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3135": {"pro_comp_id": 2144, "tar_path": "NEK9_Q8TD19.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "NEK9_Q8TD19_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3136": {"pro_comp_id": 2144, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3137": {"pro_comp_id": 2144, "tar_path": "BMP2K_Q9NSY1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BMP2K_Q9NSY1_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3138": {"pro_comp_id": 2144, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_210_lig_smina_out.mol2", "protac_path": "2144_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3139": {"pro_comp_id": 2145, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3140": {"pro_comp_id": 2145, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GAK_O14976_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3141": {"pro_comp_id": 2145, "tar_path": "EPHB6_O15197.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EPHB6_O15197_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3142": {"pro_comp_id": 2145, "tar_path": "RIPK2_O43353.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "RIPK2_O43353_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3143": {"pro_comp_id": 2145, "tar_path": "BUB1_O43683.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BUB1_O43683_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3144": {"pro_comp_id": 2145, "tar_path": "ULK1_O75385.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ULK1_O75385_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3145": {"pro_comp_id": 2145, "tar_path": "LATS1_O95835.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LATS1_O95835_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3146": {"pro_comp_id": 2145, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LCK_P06239_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3147": {"pro_comp_id": 2145, "tar_path": "FYN_P06241.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FYN_P06241_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3148": {"pro_comp_id": 2145, "tar_path": "YES1_P07947.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "YES1_P07947_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3149": {"pro_comp_id": 2145, "tar_path": "LYN_P07948.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LYN_P07948_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3150": {"pro_comp_id": 2145, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3151": {"pro_comp_id": 2145, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Src_P12931_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3152": {"pro_comp_id": 2145, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FER_P16591_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3153": {"pro_comp_id": 2145, "tar_path": "CDK11B_P21127.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK11B_P21127_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3154": {"pro_comp_id": 2145, "tar_path": "EPHA3_P29320.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EPHA3_P29320_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3155": {"pro_comp_id": 2145, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Wee1_P30291_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3156": {"pro_comp_id": 2145, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TTK_P33981_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3157": {"pro_comp_id": 2145, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CSK_P41240_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3158": {"pro_comp_id": 2145, "tar_path": "TEC_P42680.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TEC_P42680_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3159": {"pro_comp_id": 2145, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL2_P42684_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3160": {"pro_comp_id": 2145, "tar_path": "MAPK8_P45983.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPK8_P45983_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3161": {"pro_comp_id": 2145, "tar_path": "MAPK9_P45984.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPK9_P45984_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3162": {"pro_comp_id": 2145, "tar_path": "MAPKAPK2_P49137.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPKAPK2_P49137_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3163": {"pro_comp_id": 2145, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BLK_P51451_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3164": {"pro_comp_id": 2145, "tar_path": "RPS6KA3_P51812.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "RPS6KA3_P51812_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3165": {"pro_comp_id": 2145, "tar_path": "PLK1_P53350.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK1_P53350_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3166": {"pro_comp_id": 2145, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LIMK1_P53667_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3167": {"pro_comp_id": 2145, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LIMK2_P53671_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3168": {"pro_comp_id": 2145, "tar_path": "MAPK12_P53778.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPK12_P53778_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3169": {"pro_comp_id": 2145, "tar_path": "EPHB3_P54753.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EPHB3_P54753_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3170": {"pro_comp_id": 2145, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3171": {"pro_comp_id": 2145, "tar_path": "TNK2_Q07912.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TNK2_Q07912_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3172": {"pro_comp_id": 2145, "tar_path": "MAP4K2_Q12851.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP4K2_Q12851_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3173": {"pro_comp_id": 2145, "tar_path": "MAP3K1_Q13233.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP3K1_Q13233_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3174": {"pro_comp_id": 2145, "tar_path": "RIPK1_Q13546.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "RIPK1_Q13546_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3175": {"pro_comp_id": 2145, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3176": {"pro_comp_id": 2145, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3177": {"pro_comp_id": 2145, "tar_path": "p38beta_Q15759.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "p38beta_Q15759_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3178": {"pro_comp_id": 2145, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3179": {"pro_comp_id": 2145, "tar_path": "MAP3K11_Q16584.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP3K11_Q16584_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3180": {"pro_comp_id": 2145, "tar_path": "DDR2_Q16832.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "DDR2_Q16832_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3181": {"pro_comp_id": 2145, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LRRK2_Q5S007_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3182": {"pro_comp_id": 2145, "tar_path": "UHMK1_Q8TAS1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "UHMK1_Q8TAS1_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3183": {"pro_comp_id": 2145, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3184": {"pro_comp_id": 2145, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3185": {"pro_comp_id": 2145, "tar_path": "MKNK2_Q9HBH9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MKNK2_Q9HBH9_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3186": {"pro_comp_id": 2145, "tar_path": "MAP3K20_Q9NYL2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP3K20_Q9NYL2_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3187": {"pro_comp_id": 2145, "tar_path": "NLK_Q9UBE8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "NLK_Q9UBE8_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3188": {"pro_comp_id": 2145, "tar_path": "TAOK2_Q9UL54.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TAOK2_Q9UL54_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3189": {"pro_comp_id": 2145, "tar_path": "CDK11A_Q9UQ88.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK11A_Q9UQ88_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3190": {"pro_comp_id": 2145, "tar_path": "MAP4K5_Q9Y4K4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP4K5_Q9Y4K4_222_lig_smina_out.mol2", "protac_path": "2145_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CC5=CN(CCCCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3191": {"pro_comp_id": 2146, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LCK_P06239_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3192": {"pro_comp_id": 2146, "tar_path": "YES1_P07947.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "YES1_P07947_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3193": {"pro_comp_id": 2146, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3194": {"pro_comp_id": 2146, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Src_P12931_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3195": {"pro_comp_id": 2146, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FER_P16591_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3196": {"pro_comp_id": 2146, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CSK_P41240_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3197": {"pro_comp_id": 2146, "tar_path": "MAPK8_P45983.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPK8_P45983_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3198": {"pro_comp_id": 2146, "tar_path": "MAPK9_P45984.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPK9_P45984_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3199": {"pro_comp_id": 2146, "tar_path": "CLK1_P49759.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CLK1_P49759_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3200": {"pro_comp_id": 2146, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BLK_P51451_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3201": {"pro_comp_id": 2146, "tar_path": "PLK1_P53350.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK1_P53350_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3202": {"pro_comp_id": 2146, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LIMK1_P53667_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3203": {"pro_comp_id": 2146, "tar_path": "TNK2_Q07912.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TNK2_Q07912_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3204": {"pro_comp_id": 2146, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3205": {"pro_comp_id": 2146, "tar_path": "UHMK1_Q8TAS1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "UHMK1_Q8TAS1_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3206": {"pro_comp_id": 2146, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3207": {"pro_comp_id": 2146, "tar_path": "MKNK2_Q9HBH9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MKNK2_Q9HBH9_222_lig_smina_out.mol2", "protac_path": "2146_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3208": {"pro_comp_id": 2147, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GAK_O14976_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3209": {"pro_comp_id": 2147, "tar_path": "EPHB6_O15197.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EPHB6_O15197_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3210": {"pro_comp_id": 2147, "tar_path": "BUB1_O43683.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BUB1_O43683_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3211": {"pro_comp_id": 2147, "tar_path": "ULK1_O75385.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ULK1_O75385_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3212": {"pro_comp_id": 2147, "tar_path": "PAK4_O96013.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PAK4_O96013_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3213": {"pro_comp_id": 2147, "tar_path": "ABL1_P00519.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL1_P00519_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3214": {"pro_comp_id": 2147, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LCK_P06239_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3215": {"pro_comp_id": 2147, "tar_path": "FYN_P06241.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FYN_P06241_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3216": {"pro_comp_id": 2147, "tar_path": "YES1_P07947.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "YES1_P07947_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3217": {"pro_comp_id": 2147, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3218": {"pro_comp_id": 2147, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Src_P12931_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3219": {"pro_comp_id": 2147, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FER_P16591_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3220": {"pro_comp_id": 2147, "tar_path": "CDK11B_P21127.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK11B_P21127_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3221": {"pro_comp_id": 2147, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CSK_P41240_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3222": {"pro_comp_id": 2147, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL2_P42684_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3223": {"pro_comp_id": 2147, "tar_path": "MAPK8_P45983.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPK8_P45983_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3224": {"pro_comp_id": 2147, "tar_path": "MAPK9_P45984.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPK9_P45984_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3225": {"pro_comp_id": 2147, "tar_path": "MAPKAPK2_P49137.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPKAPK2_P49137_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3226": {"pro_comp_id": 2147, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BLK_P51451_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3227": {"pro_comp_id": 2147, "tar_path": "RPS6KA3_P51812.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "RPS6KA3_P51812_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3228": {"pro_comp_id": 2147, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LIMK1_P53667_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3229": {"pro_comp_id": 2147, "tar_path": "TNK2_Q07912.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TNK2_Q07912_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3230": {"pro_comp_id": 2147, "tar_path": "MAP3K1_Q13233.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP3K1_Q13233_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3231": {"pro_comp_id": 2147, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3232": {"pro_comp_id": 2147, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3233": {"pro_comp_id": 2147, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3234": {"pro_comp_id": 2147, "tar_path": "MAP3K11_Q16584.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP3K11_Q16584_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3235": {"pro_comp_id": 2147, "tar_path": "PDIK1L_Q8N165.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDIK1L_Q8N165_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3236": {"pro_comp_id": 2147, "tar_path": "UHMK1_Q8TAS1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "UHMK1_Q8TAS1_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3237": {"pro_comp_id": 2147, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3238": {"pro_comp_id": 2147, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3239": {"pro_comp_id": 2147, "tar_path": "MKNK2_Q9HBH9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MKNK2_Q9HBH9_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3240": {"pro_comp_id": 2147, "tar_path": "MAP3K20_Q9NYL2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP3K20_Q9NYL2_222_lig_smina_out.mol2", "protac_path": "2147_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3241": {"pro_comp_id": 2148, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GAK_O14976_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3242": {"pro_comp_id": 2148, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LCK_P06239_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3243": {"pro_comp_id": 2148, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3244": {"pro_comp_id": 2148, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Src_P12931_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3245": {"pro_comp_id": 2148, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FER_P16591_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3246": {"pro_comp_id": 2148, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CSK_P41240_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3247": {"pro_comp_id": 2148, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL2_P42684_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3248": {"pro_comp_id": 2148, "tar_path": "MAPK9_P45984.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAPK9_P45984_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3249": {"pro_comp_id": 2148, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BLK_P51451_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3250": {"pro_comp_id": 2148, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LIMK2_P53671_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3251": {"pro_comp_id": 2148, "tar_path": "TNK2_Q07912.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TNK2_Q07912_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3252": {"pro_comp_id": 2148, "tar_path": "MAP4K2_Q12851.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP4K2_Q12851_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3253": {"pro_comp_id": 2148, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3254": {"pro_comp_id": 2148, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3255": {"pro_comp_id": 2148, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3256": {"pro_comp_id": 2148, "tar_path": "MKNK2_Q9HBH9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MKNK2_Q9HBH9_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3257": {"pro_comp_id": 2148, "tar_path": "MAP3K20_Q9NYL2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP3K20_Q9NYL2_222_lig_smina_out.mol2", "protac_path": "2148_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3258": {"pro_comp_id": 2149, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GAK_O14976_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3259": {"pro_comp_id": 2149, "tar_path": "ULK1_O75385.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ULK1_O75385_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3260": {"pro_comp_id": 2149, "tar_path": "ABL1_P00519.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ABL1_P00519_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3261": {"pro_comp_id": 2149, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK4_P11802_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3262": {"pro_comp_id": 2149, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FER_P16591_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3263": {"pro_comp_id": 2149, "tar_path": "CDK11B_P21127.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK11B_P21127_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3264": {"pro_comp_id": 2149, "tar_path": "EPHA3_P29320.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EPHA3_P29320_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3265": {"pro_comp_id": 2149, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CSK_P41240_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3266": {"pro_comp_id": 2149, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ABL2_P42684_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3267": {"pro_comp_id": 2149, "tar_path": "MAPK8_P45983.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPK8_P45983_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3268": {"pro_comp_id": 2149, "tar_path": "MAPK9_P45984.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPK9_P45984_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3269": {"pro_comp_id": 2149, "tar_path": "MAPKAPK2_P49137.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPKAPK2_P49137_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3270": {"pro_comp_id": 2149, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BLK_P51451_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3271": {"pro_comp_id": 2149, "tar_path": "RPS6KA3_P51812.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "RPS6KA3_P51812_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3272": {"pro_comp_id": 2149, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "LIMK1_P53667_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3273": {"pro_comp_id": 2149, "tar_path": "TNK2_Q07912.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "TNK2_Q07912_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3274": {"pro_comp_id": 2149, "tar_path": "MAP4K2_Q12851.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAP4K2_Q12851_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3275": {"pro_comp_id": 2149, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPK7_Q13164_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3276": {"pro_comp_id": 2149, "tar_path": "RIPK1_Q13546.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "RIPK1_Q13546_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3277": {"pro_comp_id": 2149, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3278": {"pro_comp_id": 2149, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3279": {"pro_comp_id": 2149, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3280": {"pro_comp_id": 2149, "tar_path": "MAPKAPK3_Q16644.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPKAPK3_Q16644_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3281": {"pro_comp_id": 2149, "tar_path": "MAP4K3_Q8IVH8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAP4K3_Q8IVH8_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3282": {"pro_comp_id": 2149, "tar_path": "PDIK1L_Q8N165.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PDIK1L_Q8N165_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3283": {"pro_comp_id": 2149, "tar_path": "STK35_Q8TDR2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "STK35_Q8TDR2_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3284": {"pro_comp_id": 2149, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3285": {"pro_comp_id": 2149, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3286": {"pro_comp_id": 2149, "tar_path": "MAP3K20_Q9NYL2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAP3K20_Q9NYL2_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3287": {"pro_comp_id": 2149, "tar_path": "NLK_Q9UBE8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NLK_Q9UBE8_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3288": {"pro_comp_id": 2149, "tar_path": "SIK3_Q9Y2K2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SIK3_Q9Y2K2_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3289": {"pro_comp_id": 2149, "tar_path": "MAP4K5_Q9Y4K4.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAP4K5_Q9Y4K4_222_lig_smina_out.mol2", "protac_path": "2149_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3290": {"pro_comp_id": 2150, "tar_path": "CIT_O14578.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CIT_O14578_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3291": {"pro_comp_id": 2150, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GAK_O14976_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3292": {"pro_comp_id": 2150, "tar_path": "MAP3K7_O43318.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAP3K7_O43318_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3293": {"pro_comp_id": 2150, "tar_path": "ULK1_O75385.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ULK1_O75385_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3294": {"pro_comp_id": 2150, "tar_path": "ABL1_P00519.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ABL1_P00519_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3295": {"pro_comp_id": 2150, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "LCK_P06239_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3296": {"pro_comp_id": 2150, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK4_P11802_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3297": {"pro_comp_id": 2150, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FER_P16591_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3298": {"pro_comp_id": 2150, "tar_path": "CDK11B_P21127.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK11B_P21127_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3299": {"pro_comp_id": 2150, "tar_path": "EPHA3_P29320.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EPHA3_P29320_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3300": {"pro_comp_id": 2150, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CSK_P41240_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3301": {"pro_comp_id": 2150, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ABL2_P42684_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3302": {"pro_comp_id": 2150, "tar_path": "MAPK9_P45984.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPK9_P45984_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3303": {"pro_comp_id": 2150, "tar_path": "MAPKAPK2_P49137.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPKAPK2_P49137_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3304": {"pro_comp_id": 2150, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BLK_P51451_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3305": {"pro_comp_id": 2150, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "LIMK2_P53671_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3306": {"pro_comp_id": 2150, "tar_path": "TNK2_Q07912.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "TNK2_Q07912_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3307": {"pro_comp_id": 2150, "tar_path": "MAP4K2_Q12851.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAP4K2_Q12851_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3308": {"pro_comp_id": 2150, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPK7_Q13164_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3309": {"pro_comp_id": 2150, "tar_path": "RIPK1_Q13546.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "RIPK1_Q13546_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3310": {"pro_comp_id": 2150, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3311": {"pro_comp_id": 2150, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3312": {"pro_comp_id": 2150, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3313": {"pro_comp_id": 2150, "tar_path": "MAPKAPK3_Q16644.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPKAPK3_Q16644_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3314": {"pro_comp_id": 2150, "tar_path": "PDIK1L_Q8N165.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PDIK1L_Q8N165_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3315": {"pro_comp_id": 2150, "tar_path": "STK35_Q8TDR2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "STK35_Q8TDR2_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3316": {"pro_comp_id": 2150, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3317": {"pro_comp_id": 2150, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3318": {"pro_comp_id": 2150, "tar_path": "MAP3K20_Q9NYL2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAP3K20_Q9NYL2_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3319": {"pro_comp_id": 2150, "tar_path": "TAOK2_Q9UL54.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "TAOK2_Q9UL54_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3320": {"pro_comp_id": 2150, "tar_path": "MAP4K5_Q9Y4K4.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAP4K5_Q9Y4K4_222_lig_smina_out.mol2", "protac_path": "2150_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1N1CC2=CN=C(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)N=C2N(C)C1=O", "label": -1}, "3321": {"pro_comp_id": 2151, "tar_path": "BUB1_O43683.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "BUB1_O43683_222_lig_smina_out.mol2", "protac_path": "2151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCCCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7CN(C8=CC(NC(=O)C9=CC=CC(C(F)(F)F)=C9)=CC=C8C)C(=O)N(C)C7=N6)C=N5)CC4)N=N3)=C2)=CS1)C1CCCCC1", "label": -1}, "3322": {"pro_comp_id": 2151, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "CDK4_P11802_222_lig_smina_out.mol2", "protac_path": "2151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCCCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7CN(C8=CC(NC(=O)C9=CC=CC(C(F)(F)F)=C9)=CC=C8C)C(=O)N(C)C7=N6)C=N5)CC4)N=N3)=C2)=CS1)C1CCCCC1", "label": -1}, "3323": {"pro_comp_id": 2151, "tar_path": "TEC_P42680.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "TEC_P42680_222_lig_smina_out.mol2", "protac_path": "2151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCCCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7CN(C8=CC(NC(=O)C9=CC=CC(C(F)(F)F)=C9)=CC=C8C)C(=O)N(C)C7=N6)C=N5)CC4)N=N3)=C2)=CS1)C1CCCCC1", "label": -1}, "3324": {"pro_comp_id": 2151, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "BLK_P51451_222_lig_smina_out.mol2", "protac_path": "2151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCCCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7CN(C8=CC(NC(=O)C9=CC=CC(C(F)(F)F)=C9)=CC=C8C)C(=O)N(C)C7=N6)C=N5)CC4)N=N3)=C2)=CS1)C1CCCCC1", "label": -1}, "3325": {"pro_comp_id": 2151, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "LIMK2_P53671_222_lig_smina_out.mol2", "protac_path": "2151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCCCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7CN(C8=CC(NC(=O)C9=CC=CC(C(F)(F)F)=C9)=CC=C8C)C(=O)N(C)C7=N6)C=N5)CC4)N=N3)=C2)=CS1)C1CCCCC1", "label": -1}, "3326": {"pro_comp_id": 2151, "tar_path": "TNK2_Q07912.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "TNK2_Q07912_222_lig_smina_out.mol2", "protac_path": "2151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCCCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7CN(C8=CC(NC(=O)C9=CC=CC(C(F)(F)F)=C9)=CC=C8C)C(=O)N(C)C7=N6)C=N5)CC4)N=N3)=C2)=CS1)C1CCCCC1", "label": -1}, "3327": {"pro_comp_id": 2151, "tar_path": "UHMK1_Q8TAS1.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "UHMK1_Q8TAS1_222_lig_smina_out.mol2", "protac_path": "2151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCCCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7CN(C8=CC(NC(=O)C9=CC=CC(C(F)(F)F)=C9)=CC=C8C)C(=O)N(C)C7=N6)C=N5)CC4)N=N3)=C2)=CS1)C1CCCCC1", "label": -1}, "3328": {"pro_comp_id": 2151, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_222_lig_smina_out.mol2", "protac_path": "2151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCCCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7CN(C8=CC(NC(=O)C9=CC=CC(C(F)(F)F)=C9)=CC=C8C)C(=O)N(C)C7=N6)C=N5)CC4)N=N3)=C2)=CS1)C1CCCCC1", "label": -1}, "3329": {"pro_comp_id": 2151, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_48_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_222_lig_smina_out.mol2", "protac_path": "2151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCCCCCN3C=C(CN4CCN(C5=CC=C(NC6=NC=C7CN(C8=CC(NC(=O)C9=CC=CC(C(F)(F)F)=C9)=CC=C8C)C(=O)N(C)C7=N6)C=N5)CC4)N=N3)=C2)=CS1)C1CCCCC1", "label": -1}, "3330": {"pro_comp_id": 2152, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_223_lig_smina_out.mol2", "protac_path": "2152_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=CC(C(C)(C)C#N)=C2)C=C1NC1=CC=C2N=CN(CCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C(=O)C2=C1", "label": -1}, "3331": {"pro_comp_id": 2153, "tar_path": "BCKDK_O14874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCKDK_O14874_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3332": {"pro_comp_id": 2153, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3333": {"pro_comp_id": 2153, "tar_path": "CDK1_P06493.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK1_P06493_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3334": {"pro_comp_id": 2153, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3335": {"pro_comp_id": 2153, "tar_path": "EIF2AK2_P19525.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EIF2AK2_P19525_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3336": {"pro_comp_id": 2153, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3337": {"pro_comp_id": 2153, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSK_P41240_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3338": {"pro_comp_id": 2153, "tar_path": "PLK1_P53350.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PLK1_P53350_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3339": {"pro_comp_id": 2153, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK1_P53667_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3340": {"pro_comp_id": 2153, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK2_P53671_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3341": {"pro_comp_id": 2153, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3342": {"pro_comp_id": 2153, "tar_path": "CDK16_Q00536.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK16_Q00536_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3343": {"pro_comp_id": 2153, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK17_Q00537_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3344": {"pro_comp_id": 2153, "tar_path": "PDK1_Q15118.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDK1_Q15118_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3345": {"pro_comp_id": 2153, "tar_path": "PDK2_Q15119.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDK2_Q15119_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3346": {"pro_comp_id": 2153, "tar_path": "PDK3_Q15120.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDK3_Q15120_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3347": {"pro_comp_id": 2153, "tar_path": "COQ8A_Q8NI60.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "COQ8A_Q8NI60_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3348": {"pro_comp_id": 2153, "tar_path": "COQ8B_Q96D53.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "COQ8B_Q96D53_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3349": {"pro_comp_id": 2153, "tar_path": "TESK2_Q96S53.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TESK2_Q96S53_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3350": {"pro_comp_id": 2153, "tar_path": "MAP3K20_Q9NYL2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K20_Q9NYL2_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3351": {"pro_comp_id": 2153, "tar_path": "NLK_Q9UBE8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NLK_Q9UBE8_205_lig_smina_out.mol2", "protac_path": "2153_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3352": {"pro_comp_id": 2154, "tar_path": "BCKDK_O14874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BCKDK_O14874_205_lig_smina_out.mol2", "protac_path": "2154_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3353": {"pro_comp_id": 2154, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "LIMK1_P53667_205_lig_smina_out.mol2", "protac_path": "2154_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3354": {"pro_comp_id": 2154, "tar_path": "PDK1_Q15118.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PDK1_Q15118_205_lig_smina_out.mol2", "protac_path": "2154_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3355": {"pro_comp_id": 2154, "tar_path": "PDK2_Q15119.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PDK2_Q15119_205_lig_smina_out.mol2", "protac_path": "2154_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3356": {"pro_comp_id": 2154, "tar_path": "PDK3_Q15120.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PDK3_Q15120_205_lig_smina_out.mol2", "protac_path": "2154_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3357": {"pro_comp_id": 2154, "tar_path": "COQ8A_Q8NI60.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "COQ8A_Q8NI60_205_lig_smina_out.mol2", "protac_path": "2154_protac.mol2", "smiles": "CC(C)(C)C1=NC(C2=CC=CC(NS(=O)(=O)C3=C(F)C=CC=C3F)=C2F)=C(C2=CC=NC(NCCOCCNC(=O)CCOCCOCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=N2)S1", "label": -1}, "3358": {"pro_comp_id": 2155, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LCK_P06239_160_lig_smina_out.mol2", "protac_path": "2155_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCN2CCN(CCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1", "label": -1}, "3359": {"pro_comp_id": 2155, "tar_path": "FYN_P06241.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FYN_P06241_160_lig_smina_out.mol2", "protac_path": "2155_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCN2CCN(CCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1", "label": -1}, "3360": {"pro_comp_id": 2155, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Src_P12931_160_lig_smina_out.mol2", "protac_path": "2155_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCN2CCN(CCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1", "label": -1}, "3361": {"pro_comp_id": 2155, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSK_P41240_160_lig_smina_out.mol2", "protac_path": "2155_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCN2CCN(CCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1", "label": -1}, "3362": {"pro_comp_id": 2155, "tar_path": "TEC_P42680.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TEC_P42680_160_lig_smina_out.mol2", "protac_path": "2155_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCN2CCN(CCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1", "label": -1}, "3363": {"pro_comp_id": 2155, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ABL2_P42684_160_lig_smina_out.mol2", "protac_path": "2155_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCN2CCN(CCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1", "label": -1}, "3364": {"pro_comp_id": 2155, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BLK_P51451_160_lig_smina_out.mol2", "protac_path": "2155_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCN2CCN(CCNC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1", "label": -1}, "3365": {"pro_comp_id": 2156, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "LIMK1_P53667_205_lig_smina_out.mol2", "protac_path": "2156_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC3=NC=CC(C4=C(C5=CC=CC(NS(=O)(=O)C6=C(F)C=CC=C6F)=C5F)N=C(C(C)(C)C)S4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3366": {"pro_comp_id": 2156, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "LIMK2_P53671_205_lig_smina_out.mol2", "protac_path": "2156_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC3=NC=CC(C4=C(C5=CC=CC(NS(=O)(=O)C6=C(F)C=CC=C6F)=C5F)N=C(C(C)(C)C)S4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3367": {"pro_comp_id": 2156, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK17_Q00537_205_lig_smina_out.mol2", "protac_path": "2156_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC3=NC=CC(C4=C(C5=CC=CC(NS(=O)(=O)C6=C(F)C=CC=C6F)=C5F)N=C(C(C)(C)C)S4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3368": {"pro_comp_id": 2157, "tar_path": "c-KIT_P10721.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "c-KIT_P10721_235_lig_smina_out.mol2", "protac_path": "2157_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C3=CC=C(NC(=O)C4(C(=O)NC5=CC(F)=C(OC6=CC=NC(C7=CN(C)N=C7)=C6)C=C5F)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "3369": {"pro_comp_id": 2158, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LCK_P06239_121_lig_smina_out.mol2", "protac_path": "2158_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(C(=O)NCCCCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)C=C23)=C1F", "label": -1}, "3370": {"pro_comp_id": 2158, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CSK_P41240_121_lig_smina_out.mol2", "protac_path": "2158_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(C(=O)NCCCCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)C=C23)=C1F", "label": -1}, "3371": {"pro_comp_id": 2158, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BLK_P51451_121_lig_smina_out.mol2", "protac_path": "2158_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(C(=O)NCCCCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)C=C23)=C1F", "label": -1}, "3372": {"pro_comp_id": 2158, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LIMK2_P53671_121_lig_smina_out.mol2", "protac_path": "2158_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(C(=O)NCCCCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)C=C23)=C1F", "label": -1}, "3373": {"pro_comp_id": 2158, "tar_path": "MAP2K5_Q13163.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP2K5_Q13163_121_lig_smina_out.mol2", "protac_path": "2158_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(C(=O)NCCCCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)C=C23)=C1F", "label": -1}, "3374": {"pro_comp_id": 2158, "tar_path": "MAP3K20_Q9NYL2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP3K20_Q9NYL2_121_lig_smina_out.mol2", "protac_path": "2158_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(C(=O)NCCCCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)C=C23)=C1F", "label": -1}, "3375": {"pro_comp_id": 2159, "tar_path": "PIK3CG_P48736.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PIK3CG_P48736_71_lig_smina_out.mol2", "protac_path": "2159_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCC(=O)NC4=CC=CC(CN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)=C4)=C3C2=O)C(=O)N1", "label": -1}, "3376": {"pro_comp_id": 2159, "tar_path": "CLK1_P49759.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CLK1_P49759_71_lig_smina_out.mol2", "protac_path": "2159_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCC(=O)NC4=CC=CC(CN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)=C4)=C3C2=O)C(=O)N1", "label": -1}, "3377": {"pro_comp_id": 2159, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_71_lig_smina_out.mol2", "protac_path": "2159_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCC(=O)NC4=CC=CC(CN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)=C4)=C3C2=O)C(=O)N1", "label": -1}, "3378": {"pro_comp_id": 2159, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_71_lig_smina_out.mol2", "protac_path": "2159_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCC(=O)NC4=CC=CC(CN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)=C4)=C3C2=O)C(=O)N1", "label": -1}, "3379": {"pro_comp_id": 2159, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "2159_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCC(=O)NC4=CC=CC(CN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)=C4)=C3C2=O)C(=O)N1", "label": -1}, "3380": {"pro_comp_id": 2159, "tar_path": "SGK3_Q96BR1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SGK3_Q96BR1_71_lig_smina_out.mol2", "protac_path": "2159_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCC(=O)NC4=CC=CC(CN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)=C4)=C3C2=O)C(=O)N1", "label": -1}, "3381": {"pro_comp_id": 2159, "tar_path": "CDK11A_Q9UQ88.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK11A_Q9UQ88_71_lig_smina_out.mol2", "protac_path": "2159_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCC(=O)NC4=CC=CC(CN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)=C4)=C3C2=O)C(=O)N1", "label": -1}, "3382": {"pro_comp_id": 2160, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CSK_P41240_209_lig_smina_out.mol2", "protac_path": "2160_protac.mol2", "smiles": "COC1=CC(N2CCN(CCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2CC(F)(F)F", "label": -1}, "3383": {"pro_comp_id": 2160, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BLK_P51451_209_lig_smina_out.mol2", "protac_path": "2160_protac.mol2", "smiles": "COC1=CC(N2CCN(CCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2CC(F)(F)F", "label": -1}, "3384": {"pro_comp_id": 2161, "tar_path": "CDC7_O00311.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDC7_O00311_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3385": {"pro_comp_id": 2161, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PLK4_O00444_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3386": {"pro_comp_id": 2161, "tar_path": "CHEK1_O14757.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CHEK1_O14757_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3387": {"pro_comp_id": 2161, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AURKA_O14965_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3388": {"pro_comp_id": 2161, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GAK_O14976_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3389": {"pro_comp_id": 2161, "tar_path": "BUB1B_O60566.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BUB1B_O60566_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3390": {"pro_comp_id": 2161, "tar_path": "ULK1_O75385.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ULK1_O75385_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3391": {"pro_comp_id": 2161, "tar_path": "RPS6KA4_O75676.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "RPS6KA4_O75676_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3392": {"pro_comp_id": 2161, "tar_path": "CDK1_P06493.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK1_P06493_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3393": {"pro_comp_id": 2161, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3394": {"pro_comp_id": 2161, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK4_P11802_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3395": {"pro_comp_id": 2161, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FER_P16591_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3396": {"pro_comp_id": 2161, "tar_path": "EPHA1_P21709.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EPHA1_P21709_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3397": {"pro_comp_id": 2161, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK2_P24941_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3398": {"pro_comp_id": 2161, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Wee1_P30291_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3399": {"pro_comp_id": 2161, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ABL2_P42684_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3400": {"pro_comp_id": 2161, "tar_path": "CSNK1D_P48730.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CSNK1D_P48730_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3401": {"pro_comp_id": 2161, "tar_path": "CDK7_P50613.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK7_P50613_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3402": {"pro_comp_id": 2161, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK9_P50750_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3403": {"pro_comp_id": 2161, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "LIMK2_P53671_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3404": {"pro_comp_id": 2161, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK6_Q00534_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3405": {"pro_comp_id": 2161, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FAK_Q05397_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3406": {"pro_comp_id": 2161, "tar_path": "TNK2_Q07912.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "TNK2_Q07912_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3407": {"pro_comp_id": 2161, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ITK_Q08881_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3408": {"pro_comp_id": 2161, "tar_path": "MAP4K2_Q12851.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAP4K2_Q12851_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3409": {"pro_comp_id": 2161, "tar_path": "PRKAA1_Q13131.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PRKAA1_Q13131_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3410": {"pro_comp_id": 2161, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPK7_Q13164_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3411": {"pro_comp_id": 2161, "tar_path": "PTK6_Q13882.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTK6_Q13882_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3412": {"pro_comp_id": 2161, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK13_Q14004_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3413": {"pro_comp_id": 2161, "tar_path": "MELK_Q14680.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MELK_Q14680_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3414": {"pro_comp_id": 2161, "tar_path": "MAPK6_Q16659.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPK6_Q16659_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3415": {"pro_comp_id": 2161, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3416": {"pro_comp_id": 2161, "tar_path": "PKN3_Q6P5Z2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PKN3_Q6P5Z2_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3417": {"pro_comp_id": 2161, "tar_path": "MAP4K3_Q8IVH8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAP4K3_Q8IVH8_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3418": {"pro_comp_id": 2161, "tar_path": "UHMK1_Q8TAS1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "UHMK1_Q8TAS1_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3419": {"pro_comp_id": 2161, "tar_path": "STK35_Q8TDR2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "STK35_Q8TDR2_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3420": {"pro_comp_id": 2161, "tar_path": "AURKB_Q96GD4.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AURKB_Q96GD4_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3421": {"pro_comp_id": 2161, "tar_path": "MARK4_Q96L34.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MARK4_Q96L34_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3422": {"pro_comp_id": 2161, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3423": {"pro_comp_id": 2161, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3424": {"pro_comp_id": 2161, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_67_lig_smina_out.mol2", "protac_path": "2161_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCN(C4=CC=C(NC5=NC=C(Cl)C(NC6=CC=CC=C6S(=O)(=O)C(C)C)=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3425": {"pro_comp_id": 2162, "tar_path": "ABL1_P00519.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL1_P00519_53_lig_smina_out.mol2", "protac_path": "2162_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C(=O)CCC(=O)NCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1NC1=NC=CC(C2=CC=CN=C2)=N1", "label": 0}, "3426": {"pro_comp_id": 2163, "tar_path": "ABL1_P00519.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL1_P00519_53_lig_smina_out.mol2", "protac_path": "2163_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(CC(=O)NCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1NC1=NC=CC(C2=CC=CN=C2)=N1", "label": 0}, "3427": {"pro_comp_id": 2164, "tar_path": "PDK1_Q15118.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK1_Q15118_266_lig_smina_out.mol2", "protac_path": "2164_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCC(=O)NC1(C2=CC=C(C3=NC4=C(C=C3C3=CC=CC=C3)C3=N[NH]C(=O)N3C=C4)C=C2)CCC1", "label": -1}, "3428": {"pro_comp_id": 2164, "tar_path": "PDK2_Q15119.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK2_Q15119_266_lig_smina_out.mol2", "protac_path": "2164_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCC(=O)NC1(C2=CC=C(C3=NC4=C(C=C3C3=CC=CC=C3)C3=N[NH]C(=O)N3C=C4)C=C2)CCC1", "label": -1}, "3429": {"pro_comp_id": 2164, "tar_path": "PDK3_Q15120.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK3_Q15120_266_lig_smina_out.mol2", "protac_path": "2164_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCC(=O)NC1(C2=CC=C(C3=NC4=C(C=C3C3=CC=CC=C3)C3=N[NH]C(=O)N3C=C4)C=C2)CCC1", "label": -1}, "3430": {"pro_comp_id": 2165, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT1_P31749_250_lig_smina_out.mol2", "protac_path": "2165_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCOC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(CN)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "3431": {"pro_comp_id": 2165, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT2_P31751_250_lig_smina_out.mol2", "protac_path": "2165_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCOC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(CN)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "3432": {"pro_comp_id": 2165, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_250_lig_smina_out.mol2", "protac_path": "2165_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCOC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(CN)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "3433": {"pro_comp_id": 2166, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2166_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)CC5)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "3434": {"pro_comp_id": 2166, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2166_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)CC5)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "3435": {"pro_comp_id": 2166, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2166_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)CC5)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "3436": {"pro_comp_id": 2167, "tar_path": "BCKDK_O14874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BCKDK_O14874_104_lig_smina_out.mol2", "protac_path": "2167_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "3437": {"pro_comp_id": 2167, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2167_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "3438": {"pro_comp_id": 2167, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2167_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "3439": {"pro_comp_id": 2167, "tar_path": "PDK1_Q15118.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK1_Q15118_104_lig_smina_out.mol2", "protac_path": "2167_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "3440": {"pro_comp_id": 2167, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2167_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "3441": {"pro_comp_id": 2168, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT1_P31749_224_lig_smina_out.mol2", "protac_path": "2168_protac.mol2", "smiles": "CNC1=CC(NC2=CC(C)=CC(OCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)=NN2C(C(N)=O)=CN=C12", "label": 0}, "3442": {"pro_comp_id": 2168, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT2_P31751_224_lig_smina_out.mol2", "protac_path": "2168_protac.mol2", "smiles": "CNC1=CC(NC2=CC(C)=CC(OCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)=NN2C(C(N)=O)=CN=C12", "label": 0}, "3443": {"pro_comp_id": 2168, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_224_lig_smina_out.mol2", "protac_path": "2168_protac.mol2", "smiles": "CNC1=CC(NC2=CC(C)=CC(OCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)=NN2C(C(N)=O)=CN=C12", "label": 0}, "3444": {"pro_comp_id": 2169, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT1_P31749_234_lig_smina_out.mol2", "protac_path": "2169_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC[C@H](CC3=CC=CC(F)=C3)NC(=O)C3=CC(C4=C(Cl)C=NN4C)=C(Cl)S3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "3445": {"pro_comp_id": 2169, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT2_P31751_234_lig_smina_out.mol2", "protac_path": "2169_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC[C@H](CC3=CC=CC(F)=C3)NC(=O)C3=CC(C4=C(Cl)C=NN4C)=C(Cl)S3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "3446": {"pro_comp_id": 2169, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_234_lig_smina_out.mol2", "protac_path": "2169_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC[C@H](CC3=CC=CC(F)=C3)NC(=O)C3=CC(C4=C(Cl)C=NN4C)=C(Cl)S3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "3447": {"pro_comp_id": 2170, "tar_path": "LATS1_O95835.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "LATS1_O95835_249_lig_smina_out.mol2", "protac_path": "2170_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=CC=C3C3=CC=C4N=C(C5=CC=CN=C5N)N(C5=CC=C(C6(N)CCC6)C=C5)C4=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3448": {"pro_comp_id": 2170, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_249_lig_smina_out.mol2", "protac_path": "2170_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=CC=C3C3=CC=C4N=C(C5=CC=CN=C5N)N(C5=CC=C(C6(N)CCC6)C=C5)C4=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3449": {"pro_comp_id": 2171, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_227_lig_smina_out.mol2", "protac_path": "2171_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3450": {"pro_comp_id": 2171, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GAK_O14976_227_lig_smina_out.mol2", "protac_path": "2171_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3451": {"pro_comp_id": 2171, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Wee1_P30291_227_lig_smina_out.mol2", "protac_path": "2171_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3452": {"pro_comp_id": 2171, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_227_lig_smina_out.mol2", "protac_path": "2171_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3453": {"pro_comp_id": 2171, "tar_path": "BMP2K_Q9NSY1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BMP2K_Q9NSY1_227_lig_smina_out.mol2", "protac_path": "2171_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3454": {"pro_comp_id": 2172, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_241_lig_smina_out.mol2", "protac_path": "2172_protac.mol2", "smiles": "CS(=O)(=O)C1=CC=C(C2=CC=CN3N=C(NC4=CC=CC(N5CCN(CCCCCCNC(=O)COC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=C4)N=C23)C=C1", "label": -1}, "3455": {"pro_comp_id": 2172, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_241_lig_smina_out.mol2", "protac_path": "2172_protac.mol2", "smiles": "CS(=O)(=O)C1=CC=C(C2=CC=CN3N=C(NC4=CC=CC(N5CCN(CCCCCCNC(=O)COC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=C4)N=C23)C=C1", "label": -1}, "3456": {"pro_comp_id": 2173, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GAK_O14976_227_lig_smina_out.mol2", "protac_path": "2173_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3457": {"pro_comp_id": 2173, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_227_lig_smina_out.mol2", "protac_path": "2173_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3458": {"pro_comp_id": 2174, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GAK_O14976_227_lig_smina_out.mol2", "protac_path": "2174_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3459": {"pro_comp_id": 2174, "tar_path": "STK17B_O94768.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "STK17B_O94768_227_lig_smina_out.mol2", "protac_path": "2174_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3460": {"pro_comp_id": 2174, "tar_path": "RPS6KB1_P23443.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "RPS6KB1_P23443_227_lig_smina_out.mol2", "protac_path": "2174_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3461": {"pro_comp_id": 2174, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Wee1_P30291_227_lig_smina_out.mol2", "protac_path": "2174_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3462": {"pro_comp_id": 2174, "tar_path": "CDK16_Q00536.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK16_Q00536_227_lig_smina_out.mol2", "protac_path": "2174_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3463": {"pro_comp_id": 2174, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_227_lig_smina_out.mol2", "protac_path": "2174_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3464": {"pro_comp_id": 2174, "tar_path": "NEK9_Q8TD19.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NEK9_Q8TD19_227_lig_smina_out.mol2", "protac_path": "2174_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3465": {"pro_comp_id": 2174, "tar_path": "MARK4_Q96L34.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MARK4_Q96L34_227_lig_smina_out.mol2", "protac_path": "2174_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3466": {"pro_comp_id": 2174, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_227_lig_smina_out.mol2", "protac_path": "2174_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3467": {"pro_comp_id": 2174, "tar_path": "SNRK_Q9NRH2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SNRK_Q9NRH2_227_lig_smina_out.mol2", "protac_path": "2174_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3468": {"pro_comp_id": 2174, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_227_lig_smina_out.mol2", "protac_path": "2174_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3469": {"pro_comp_id": 2174, "tar_path": "SIK3_Q9Y2K2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SIK3_Q9Y2K2_227_lig_smina_out.mol2", "protac_path": "2174_protac.mol2", "smiles": "CC1=CN=C(NC2=CC=C(N3CCN(CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N=C1NC1=CC=CC(S(=O)(=O)NC(C)(C)C)=C1", "label": -1}, "3470": {"pro_comp_id": 2175, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "JAK2_O60674_241_lig_smina_out.mol2", "protac_path": "2175_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCN3CCN(C4=CC=CC(NC5=NN6C=CC=C(C7=CC=C(S(C)(=O)=O)C=C7)C6=N5)=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "3471": {"pro_comp_id": 2176, "tar_path": "EPHB2_P29323.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EPHB2_P29323_263_lig_smina_out.mol2", "protac_path": "2176_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC3=CC=C(NC4=NC=C5NC(=O)NC6=CC=CC=C6C5=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3472": {"pro_comp_id": 2176, "tar_path": "TYK2_P29597.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "TYK2_P29597_263_lig_smina_out.mol2", "protac_path": "2176_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC3=CC=C(NC4=NC=C5NC(=O)NC6=CC=CC=C6C5=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3473": {"pro_comp_id": 2176, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ABL2_P42684_263_lig_smina_out.mol2", "protac_path": "2176_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC3=CC=C(NC4=NC=C5NC(=O)NC6=CC=CC=C6C5=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3474": {"pro_comp_id": 2176, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_263_lig_smina_out.mol2", "protac_path": "2176_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC3=CC=C(NC4=NC=C5NC(=O)NC6=CC=CC=C6C5=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3475": {"pro_comp_id": 2177, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3476": {"pro_comp_id": 2177, "tar_path": "STK10_O94804.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STK10_O94804_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3477": {"pro_comp_id": 2177, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LCK_P06239_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3478": {"pro_comp_id": 2177, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3479": {"pro_comp_id": 2177, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FER_P16591_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3480": {"pro_comp_id": 2177, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3481": {"pro_comp_id": 2177, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Wee1_P30291_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3482": {"pro_comp_id": 2177, "tar_path": "CDK7_P50613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK7_P50613_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3483": {"pro_comp_id": 2177, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3484": {"pro_comp_id": 2177, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BLK_P51451_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3485": {"pro_comp_id": 2177, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LIMK2_P53671_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3486": {"pro_comp_id": 2177, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3487": {"pro_comp_id": 2177, "tar_path": "CDK5_Q00535.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK5_Q00535_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3488": {"pro_comp_id": 2177, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK17_Q00537_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3489": {"pro_comp_id": 2177, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3490": {"pro_comp_id": 2177, "tar_path": "PRKAA1_Q13131.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PRKAA1_Q13131_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3491": {"pro_comp_id": 2177, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3492": {"pro_comp_id": 2177, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3493": {"pro_comp_id": 2177, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3494": {"pro_comp_id": 2177, "tar_path": "BMP2K_Q9NSY1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BMP2K_Q9NSY1_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3495": {"pro_comp_id": 2177, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_67_lig_smina_out.mol2", "protac_path": "2177_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3496": {"pro_comp_id": 2178, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3497": {"pro_comp_id": 2178, "tar_path": "BUB1_O43683.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BUB1_O43683_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3498": {"pro_comp_id": 2178, "tar_path": "NUAK1_O60285.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NUAK1_O60285_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3499": {"pro_comp_id": 2178, "tar_path": "BUB1B_O60566.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BUB1B_O60566_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3500": {"pro_comp_id": 2178, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3501": {"pro_comp_id": 2178, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3502": {"pro_comp_id": 2178, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TTK_P33981_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3503": {"pro_comp_id": 2178, "tar_path": "CSNK1A1_P48729.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSNK1A1_P48729_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3504": {"pro_comp_id": 2178, "tar_path": "PLK1_P53350.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PLK1_P53350_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3505": {"pro_comp_id": 2178, "tar_path": "MAP3K1_Q13233.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K1_Q13233_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3506": {"pro_comp_id": 2178, "tar_path": "UHMK1_Q8TAS1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "UHMK1_Q8TAS1_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3507": {"pro_comp_id": 2178, "tar_path": "RIOK2_Q9BVS4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RIOK2_Q9BVS4_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3508": {"pro_comp_id": 2178, "tar_path": "PIM2_Q9P1W9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PIM2_Q9P1W9_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3509": {"pro_comp_id": 2178, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_228_lig_smina_out.mol2", "protac_path": "2178_protac.mol2", "smiles": "CCC1=C2N=C(N3CCCC[C@H]3CCO)C=C(N(CC3=CC=C(N)N=C3)C(=O)CCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N2N=C1", "label": -1}, "3510": {"pro_comp_id": 2179, "tar_path": "CHEK1_O14757.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CHEK1_O14757_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3511": {"pro_comp_id": 2179, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3512": {"pro_comp_id": 2179, "tar_path": "BUB1_O43683.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BUB1_O43683_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3513": {"pro_comp_id": 2179, "tar_path": "NUAK1_O60285.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NUAK1_O60285_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3514": {"pro_comp_id": 2179, "tar_path": "BUB1B_O60566.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BUB1B_O60566_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3515": {"pro_comp_id": 2179, "tar_path": "ERN1_O75460.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERN1_O75460_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3516": {"pro_comp_id": 2179, "tar_path": "STK17B_O94768.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK17B_O94768_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3517": {"pro_comp_id": 2179, "tar_path": "CDK14_O94921.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK14_O94921_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3518": {"pro_comp_id": 2179, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3519": {"pro_comp_id": 2179, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3520": {"pro_comp_id": 2179, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TTK_P33981_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3521": {"pro_comp_id": 2179, "tar_path": "CSNK1A1_P48729.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSNK1A1_P48729_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3522": {"pro_comp_id": 2179, "tar_path": "CSNK1D_P48730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSNK1D_P48730_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3523": {"pro_comp_id": 2179, "tar_path": "PIK3CG_P48736.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PIK3CG_P48736_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3524": {"pro_comp_id": 2179, "tar_path": "CLK1_P49759.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CLK1_P49759_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3525": {"pro_comp_id": 2179, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3526": {"pro_comp_id": 2179, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3527": {"pro_comp_id": 2179, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3528": {"pro_comp_id": 2179, "tar_path": "PLK1_P53350.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PLK1_P53350_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3529": {"pro_comp_id": 2179, "tar_path": "DAPK1_P53355.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "DAPK1_P53355_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3530": {"pro_comp_id": 2179, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK17_Q00537_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3531": {"pro_comp_id": 2179, "tar_path": "MAP3K1_Q13233.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K1_Q13233_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3532": {"pro_comp_id": 2179, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK13_Q14004_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3533": {"pro_comp_id": 2179, "tar_path": "UHMK1_Q8TAS1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "UHMK1_Q8TAS1_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3534": {"pro_comp_id": 2179, "tar_path": "RIOK2_Q9BVS4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RIOK2_Q9BVS4_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3535": {"pro_comp_id": 2179, "tar_path": "PIM2_Q9P1W9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PIM2_Q9P1W9_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3536": {"pro_comp_id": 2179, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_71_lig_smina_out.mol2", "protac_path": "2179_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCN4CCC(NC(=O)C5=C(NC(=O)C6=C(Cl)C=CC=C6Cl)C=N[NH]5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "3537": {"pro_comp_id": 2180, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_210_lig_smina_out.mol2", "protac_path": "2180_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3538": {"pro_comp_id": 2180, "tar_path": "ULK1_O75385.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ULK1_O75385_210_lig_smina_out.mol2", "protac_path": "2180_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3539": {"pro_comp_id": 2180, "tar_path": "STK17B_O94768.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STK17B_O94768_210_lig_smina_out.mol2", "protac_path": "2180_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3540": {"pro_comp_id": 2180, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_210_lig_smina_out.mol2", "protac_path": "2180_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3541": {"pro_comp_id": 2180, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Wee1_P30291_210_lig_smina_out.mol2", "protac_path": "2180_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3542": {"pro_comp_id": 2180, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LIMK2_P53671_210_lig_smina_out.mol2", "protac_path": "2180_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3543": {"pro_comp_id": 2180, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_210_lig_smina_out.mol2", "protac_path": "2180_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3544": {"pro_comp_id": 2180, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_210_lig_smina_out.mol2", "protac_path": "2180_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3545": {"pro_comp_id": 2180, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_210_lig_smina_out.mol2", "protac_path": "2180_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3546": {"pro_comp_id": 2180, "tar_path": "ULK3_Q6PHR2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ULK3_Q6PHR2_210_lig_smina_out.mol2", "protac_path": "2180_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3547": {"pro_comp_id": 2180, "tar_path": "CAMKK1_Q8N5S9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CAMKK1_Q8N5S9_210_lig_smina_out.mol2", "protac_path": "2180_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3548": {"pro_comp_id": 2180, "tar_path": "NEK9_Q8TD19.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "NEK9_Q8TD19_210_lig_smina_out.mol2", "protac_path": "2180_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3549": {"pro_comp_id": 2180, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_210_lig_smina_out.mol2", "protac_path": "2180_protac.mol2", "smiles": "CS(=O)(=O)NC1=CC=CC(C2=CSC3=CN=C(NC4=CC=C(N5CCN(CCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C23)=C1", "label": -1}, "3550": {"pro_comp_id": 2181, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GAK_O14976_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3551": {"pro_comp_id": 2181, "tar_path": "ULK1_O75385.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ULK1_O75385_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3552": {"pro_comp_id": 2181, "tar_path": "STK17B_O94768.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "STK17B_O94768_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3553": {"pro_comp_id": 2181, "tar_path": "LATS1_O95835.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "LATS1_O95835_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3554": {"pro_comp_id": 2181, "tar_path": "CDK1_P06493.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK1_P06493_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3555": {"pro_comp_id": 2181, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK4_P11802_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3556": {"pro_comp_id": 2181, "tar_path": "RPS6KB1_P23443.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "RPS6KB1_P23443_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3557": {"pro_comp_id": 2181, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK2_P24941_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3558": {"pro_comp_id": 2181, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Wee1_P30291_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3559": {"pro_comp_id": 2181, "tar_path": "CDK7_P50613.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK7_P50613_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3560": {"pro_comp_id": 2181, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "LIMK2_P53671_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3561": {"pro_comp_id": 2181, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK6_Q00534_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3562": {"pro_comp_id": 2181, "tar_path": "CDK16_Q00536.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK16_Q00536_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3563": {"pro_comp_id": 2181, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK17_Q00537_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3564": {"pro_comp_id": 2181, "tar_path": "MAPK6_Q16659.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPK6_Q16659_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3565": {"pro_comp_id": 2181, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3566": {"pro_comp_id": 2181, "tar_path": "MARK2_Q7KZI7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MARK2_Q7KZI7_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3567": {"pro_comp_id": 2181, "tar_path": "MAPKAPK5_Q8IW41.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPKAPK5_Q8IW41_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3568": {"pro_comp_id": 2181, "tar_path": "NEK9_Q8TD19.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NEK9_Q8TD19_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3569": {"pro_comp_id": 2181, "tar_path": "STK35_Q8TDR2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "STK35_Q8TDR2_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3570": {"pro_comp_id": 2181, "tar_path": "MARK4_Q96L34.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MARK4_Q96L34_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3571": {"pro_comp_id": 2181, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3572": {"pro_comp_id": 2181, "tar_path": "MKNK2_Q9HBH9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MKNK2_Q9HBH9_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3573": {"pro_comp_id": 2181, "tar_path": "SNRK_Q9NRH2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SNRK_Q9NRH2_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3574": {"pro_comp_id": 2181, "tar_path": "EIF2AK4_Q9P2K8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EIF2AK4_Q9P2K8_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3575": {"pro_comp_id": 2181, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_210_lig_smina_out.mol2", "protac_path": "2181_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C(NC5=NC=C6SC=C(C7=CC=CC(NS(C)(=O)=O)=C7)C6=N5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3576": {"pro_comp_id": 2182, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_248_lig_smina_out.mol2", "protac_path": "2182_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3577": {"pro_comp_id": 2182, "tar_path": "LATS1_O95835.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LATS1_O95835_248_lig_smina_out.mol2", "protac_path": "2182_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3578": {"pro_comp_id": 2182, "tar_path": "ABL1_P00519.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ABL1_P00519_248_lig_smina_out.mol2", "protac_path": "2182_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3579": {"pro_comp_id": 2182, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LCK_P06239_248_lig_smina_out.mol2", "protac_path": "2182_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3580": {"pro_comp_id": 2182, "tar_path": "FYN_P06241.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FYN_P06241_248_lig_smina_out.mol2", "protac_path": "2182_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3581": {"pro_comp_id": 2182, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Src_P12931_248_lig_smina_out.mol2", "protac_path": "2182_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3582": {"pro_comp_id": 2182, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSK_P41240_248_lig_smina_out.mol2", "protac_path": "2182_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3583": {"pro_comp_id": 2182, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ABL2_P42684_248_lig_smina_out.mol2", "protac_path": "2182_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3584": {"pro_comp_id": 2182, "tar_path": "CSNK1E_P49674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSNK1E_P49674_248_lig_smina_out.mol2", "protac_path": "2182_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3585": {"pro_comp_id": 2182, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BLK_P51451_248_lig_smina_out.mol2", "protac_path": "2182_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3586": {"pro_comp_id": 2182, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK1_P53667_248_lig_smina_out.mol2", "protac_path": "2182_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3587": {"pro_comp_id": 2182, "tar_path": "MAP2K5_Q13163.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP2K5_Q13163_248_lig_smina_out.mol2", "protac_path": "2182_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3588": {"pro_comp_id": 2183, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GAK_O14976_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3589": {"pro_comp_id": 2183, "tar_path": "MAP3K7_O43318.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP3K7_O43318_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3590": {"pro_comp_id": 2183, "tar_path": "RIPK2_O43353.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "RIPK2_O43353_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3591": {"pro_comp_id": 2183, "tar_path": "STK10_O94804.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STK10_O94804_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3592": {"pro_comp_id": 2183, "tar_path": "CDK14_O94921.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK14_O94921_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3593": {"pro_comp_id": 2183, "tar_path": "ABL1_P00519.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL1_P00519_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3594": {"pro_comp_id": 2183, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LCK_P06239_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3595": {"pro_comp_id": 2183, "tar_path": "FYN_P06241.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FYN_P06241_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3596": {"pro_comp_id": 2183, "tar_path": "YES1_P07947.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "YES1_P07947_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3597": {"pro_comp_id": 2183, "tar_path": "LYN_P07948.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LYN_P07948_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3598": {"pro_comp_id": 2183, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Src_P12931_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3599": {"pro_comp_id": 2183, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FER_P16591_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3600": {"pro_comp_id": 2183, "tar_path": "EPHA1_P21709.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EPHA1_P21709_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3601": {"pro_comp_id": 2183, "tar_path": "EPHA2_P29317.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EPHA2_P29317_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3602": {"pro_comp_id": 2183, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL2_P42684_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3603": {"pro_comp_id": 2183, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BLK_P51451_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3604": {"pro_comp_id": 2183, "tar_path": "IRAK1_P51617.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IRAK1_P51617_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3605": {"pro_comp_id": 2183, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3606": {"pro_comp_id": 2183, "tar_path": "CDK5_Q00535.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK5_Q00535_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3607": {"pro_comp_id": 2183, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK17_Q00537_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3608": {"pro_comp_id": 2183, "tar_path": "MAP4K2_Q12851.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP4K2_Q12851_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3609": {"pro_comp_id": 2183, "tar_path": "MAP3K1_Q13233.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP3K1_Q13233_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3610": {"pro_comp_id": 2183, "tar_path": "RIPK1_Q13546.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "RIPK1_Q13546_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3611": {"pro_comp_id": 2183, "tar_path": "PDK1_Q15118.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK1_Q15118_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3612": {"pro_comp_id": 2183, "tar_path": "PDK2_Q15119.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK2_Q15119_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3613": {"pro_comp_id": 2183, "tar_path": "PDK3_Q15120.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK3_Q15120_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3614": {"pro_comp_id": 2183, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3615": {"pro_comp_id": 2183, "tar_path": "COQ8A_Q8NI60.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "COQ8A_Q8NI60_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3616": {"pro_comp_id": 2183, "tar_path": "TAOK3_Q9H2K8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TAOK3_Q9H2K8_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3617": {"pro_comp_id": 2183, "tar_path": "MAP3K20_Q9NYL2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP3K20_Q9NYL2_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3618": {"pro_comp_id": 2183, "tar_path": "MAP4K5_Q9Y4K4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP4K5_Q9Y4K4_196_lig_smina_out.mol2", "protac_path": "2183_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3619": {"pro_comp_id": 2184, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_212_lig_smina_out.mol2", "protac_path": "2184_protac.mol2", "smiles": "N#CCC1=CC=C(NC2=NC(NCCCNC(=O)CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC(NC3=CC(C4CC4)=N[NH]3)=N2)C=C1", "label": -1}, "3620": {"pro_comp_id": 2184, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK3A_P49840_212_lig_smina_out.mol2", "protac_path": "2184_protac.mol2", "smiles": "N#CCC1=CC=C(NC2=NC(NCCCNC(=O)CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC(NC3=CC(C4CC4)=N[NH]3)=N2)C=C1", "label": -1}, "3621": {"pro_comp_id": 2184, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_212_lig_smina_out.mol2", "protac_path": "2184_protac.mol2", "smiles": "N#CCC1=CC=C(NC2=NC(NCCCNC(=O)CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC(NC3=CC(C4CC4)=N[NH]3)=N2)C=C1", "label": -1}, "3622": {"pro_comp_id": 2184, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_212_lig_smina_out.mol2", "protac_path": "2184_protac.mol2", "smiles": "N#CCC1=CC=C(NC2=NC(NCCCNC(=O)CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC(NC3=CC(C4CC4)=N[NH]3)=N2)C=C1", "label": -1}, "3623": {"pro_comp_id": 2184, "tar_path": "BMP2K_Q9NSY1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BMP2K_Q9NSY1_212_lig_smina_out.mol2", "protac_path": "2184_protac.mol2", "smiles": "N#CCC1=CC=C(NC2=NC(NCCCNC(=O)CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC(NC3=CC(C4CC4)=N[NH]3)=N2)C=C1", "label": -1}, "3624": {"pro_comp_id": 2185, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3625": {"pro_comp_id": 2185, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GAK_O14976_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3626": {"pro_comp_id": 2185, "tar_path": "EPHB6_O15197.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EPHB6_O15197_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3627": {"pro_comp_id": 2185, "tar_path": "ABL1_P00519.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL1_P00519_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3628": {"pro_comp_id": 2185, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LCK_P06239_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3629": {"pro_comp_id": 2185, "tar_path": "FYN_P06241.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FYN_P06241_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3630": {"pro_comp_id": 2185, "tar_path": "YES1_P07947.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "YES1_P07947_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3631": {"pro_comp_id": 2185, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Src_P12931_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3632": {"pro_comp_id": 2185, "tar_path": "EPHA3_P29320.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EPHA3_P29320_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3633": {"pro_comp_id": 2185, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Wee1_P30291_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3634": {"pro_comp_id": 2185, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CSK_P41240_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3635": {"pro_comp_id": 2185, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL2_P42684_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3636": {"pro_comp_id": 2185, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BLK_P51451_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3637": {"pro_comp_id": 2185, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LIMK2_P53671_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3638": {"pro_comp_id": 2185, "tar_path": "TNK2_Q07912.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TNK2_Q07912_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3639": {"pro_comp_id": 2185, "tar_path": "PDK1_Q15118.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDK1_Q15118_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3640": {"pro_comp_id": 2185, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3641": {"pro_comp_id": 2185, "tar_path": "PKMYT1_Q99640.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PKMYT1_Q99640_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3642": {"pro_comp_id": 2185, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3643": {"pro_comp_id": 2185, "tar_path": "NLK_Q9UBE8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "NLK_Q9UBE8_236_lig_smina_out.mol2", "protac_path": "2185_protac.mol2", "smiles": "CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=C(OCCNC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N=C21", "label": -1}, "3644": {"pro_comp_id": 2186, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_255_lig_smina_out.mol2", "protac_path": "2186_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOC1=CC=C(NC2=NC=C3C=CC(=O)N(C4CC5CCC4C5)C3=N2)C=C1", "label": -1}, "3645": {"pro_comp_id": 2186, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_255_lig_smina_out.mol2", "protac_path": "2186_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOC1=CC=C(NC2=NC=C3C=CC(=O)N(C4CC5CCC4C5)C3=N2)C=C1", "label": -1}, "3646": {"pro_comp_id": 2186, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TTK_P33981_255_lig_smina_out.mol2", "protac_path": "2186_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOC1=CC=C(NC2=NC=C3C=CC(=O)N(C4CC5CCC4C5)C3=N2)C=C1", "label": -1}, "3647": {"pro_comp_id": 2186, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_255_lig_smina_out.mol2", "protac_path": "2186_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOC1=CC=C(NC2=NC=C3C=CC(=O)N(C4CC5CCC4C5)C3=N2)C=C1", "label": -1}, "3648": {"pro_comp_id": 2186, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_255_lig_smina_out.mol2", "protac_path": "2186_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOC1=CC=C(NC2=NC=C3C=CC(=O)N(C4CC5CCC4C5)C3=N2)C=C1", "label": -1}, "3649": {"pro_comp_id": 2186, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_255_lig_smina_out.mol2", "protac_path": "2186_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOC1=CC=C(NC2=NC=C3C=CC(=O)N(C4CC5CCC4C5)C3=N2)C=C1", "label": -1}, "3650": {"pro_comp_id": 2186, "tar_path": "AURKB_Q96GD4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKB_Q96GD4_255_lig_smina_out.mol2", "protac_path": "2186_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOC1=CC=C(NC2=NC=C3C=CC(=O)N(C4CC5CCC4C5)C3=N2)C=C1", "label": -1}, "3651": {"pro_comp_id": 2186, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_255_lig_smina_out.mol2", "protac_path": "2186_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOC1=CC=C(NC2=NC=C3C=CC(=O)N(C4CC5CCC4C5)C3=N2)C=C1", "label": -1}, "3652": {"pro_comp_id": 2187, "tar_path": "LATS1_O95835.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LATS1_O95835_248_lig_smina_out.mol2", "protac_path": "2187_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3653": {"pro_comp_id": 2187, "tar_path": "ABL1_P00519.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL1_P00519_248_lig_smina_out.mol2", "protac_path": "2187_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3654": {"pro_comp_id": 2187, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LCK_P06239_248_lig_smina_out.mol2", "protac_path": "2187_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3655": {"pro_comp_id": 2187, "tar_path": "FYN_P06241.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FYN_P06241_248_lig_smina_out.mol2", "protac_path": "2187_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3656": {"pro_comp_id": 2187, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Src_P12931_248_lig_smina_out.mol2", "protac_path": "2187_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3657": {"pro_comp_id": 2187, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CSK_P41240_248_lig_smina_out.mol2", "protac_path": "2187_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3658": {"pro_comp_id": 2187, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL2_P42684_248_lig_smina_out.mol2", "protac_path": "2187_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3659": {"pro_comp_id": 2187, "tar_path": "CSNK1E_P49674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CSNK1E_P49674_248_lig_smina_out.mol2", "protac_path": "2187_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3660": {"pro_comp_id": 2187, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BLK_P51451_248_lig_smina_out.mol2", "protac_path": "2187_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3661": {"pro_comp_id": 2187, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LIMK1_P53667_248_lig_smina_out.mol2", "protac_path": "2187_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3662": {"pro_comp_id": 2187, "tar_path": "MAP2K5_Q13163.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP2K5_Q13163_248_lig_smina_out.mol2", "protac_path": "2187_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@H]1CC[C@H](N2CCN(CCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "3663": {"pro_comp_id": 2188, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3664": {"pro_comp_id": 2188, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LCK_P06239_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3665": {"pro_comp_id": 2188, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FER_P16591_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3666": {"pro_comp_id": 2188, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3667": {"pro_comp_id": 2188, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3668": {"pro_comp_id": 2188, "tar_path": "CDK7_P50613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK7_P50613_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3669": {"pro_comp_id": 2188, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3670": {"pro_comp_id": 2188, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BLK_P51451_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3671": {"pro_comp_id": 2188, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK2_P53671_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3672": {"pro_comp_id": 2188, "tar_path": "CDK5_Q00535.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK5_Q00535_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3673": {"pro_comp_id": 2188, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK17_Q00537_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3674": {"pro_comp_id": 2188, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ITK_Q08881_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3675": {"pro_comp_id": 2188, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3676": {"pro_comp_id": 2188, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3677": {"pro_comp_id": 2188, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_67_lig_smina_out.mol2", "protac_path": "2188_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3678": {"pro_comp_id": 2189, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3679": {"pro_comp_id": 2189, "tar_path": "STK10_O94804.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STK10_O94804_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3680": {"pro_comp_id": 2189, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LCK_P06239_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3681": {"pro_comp_id": 2189, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3682": {"pro_comp_id": 2189, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FER_P16591_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3683": {"pro_comp_id": 2189, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3684": {"pro_comp_id": 2189, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Wee1_P30291_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3685": {"pro_comp_id": 2189, "tar_path": "CDK7_P50613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK7_P50613_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3686": {"pro_comp_id": 2189, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3687": {"pro_comp_id": 2189, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BLK_P51451_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3688": {"pro_comp_id": 2189, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LIMK2_P53671_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3689": {"pro_comp_id": 2189, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3690": {"pro_comp_id": 2189, "tar_path": "CDK5_Q00535.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK5_Q00535_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3691": {"pro_comp_id": 2189, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK17_Q00537_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3692": {"pro_comp_id": 2189, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3693": {"pro_comp_id": 2189, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3694": {"pro_comp_id": 2189, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3695": {"pro_comp_id": 2189, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_67_lig_smina_out.mol2", "protac_path": "2189_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3696": {"pro_comp_id": 2190, "tar_path": "CDC7_O00311.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDC7_O00311_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3697": {"pro_comp_id": 2190, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PLK4_O00444_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3698": {"pro_comp_id": 2190, "tar_path": "BCKDK_O14874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BCKDK_O14874_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3699": {"pro_comp_id": 2190, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3700": {"pro_comp_id": 2190, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GAK_O14976_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3701": {"pro_comp_id": 2190, "tar_path": "BUB1_O43683.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BUB1_O43683_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3702": {"pro_comp_id": 2190, "tar_path": "MAST3_O60307.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAST3_O60307_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3703": {"pro_comp_id": 2190, "tar_path": "BUB1B_O60566.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BUB1B_O60566_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3704": {"pro_comp_id": 2190, "tar_path": "ULK1_O75385.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ULK1_O75385_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3705": {"pro_comp_id": 2190, "tar_path": "STK17B_O94768.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK17B_O94768_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3706": {"pro_comp_id": 2190, "tar_path": "CDK14_O94921.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK14_O94921_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3707": {"pro_comp_id": 2190, "tar_path": "LATS1_O95835.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LATS1_O95835_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3708": {"pro_comp_id": 2190, "tar_path": "ABL1_P00519.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ABL1_P00519_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3709": {"pro_comp_id": 2190, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LCK_P06239_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3710": {"pro_comp_id": 2190, "tar_path": "FYN_P06241.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FYN_P06241_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3711": {"pro_comp_id": 2190, "tar_path": "YES1_P07947.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "YES1_P07947_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3712": {"pro_comp_id": 2190, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3713": {"pro_comp_id": 2190, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Src_P12931_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3714": {"pro_comp_id": 2190, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FER_P16591_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3715": {"pro_comp_id": 2190, "tar_path": "RPS6KB1_P23443.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KB1_P23443_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3716": {"pro_comp_id": 2190, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3717": {"pro_comp_id": 2190, "tar_path": "EPHB2_P29323.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EPHB2_P29323_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3718": {"pro_comp_id": 2190, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3719": {"pro_comp_id": 2190, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3720": {"pro_comp_id": 2190, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TTK_P33981_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3721": {"pro_comp_id": 2190, "tar_path": "BMPR1A_P36894.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BMPR1A_P36894_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3722": {"pro_comp_id": 2190, "tar_path": "TGFBR1_P36897.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TGFBR1_P36897_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3723": {"pro_comp_id": 2190, "tar_path": "CSK_P41240.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSK_P41240_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3724": {"pro_comp_id": 2190, "tar_path": "TEC_P42680.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TEC_P42680_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3725": {"pro_comp_id": 2190, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ABL2_P42684_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3726": {"pro_comp_id": 2190, "tar_path": "CSNK1D_P48730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSNK1D_P48730_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3727": {"pro_comp_id": 2190, "tar_path": "CDK7_P50613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK7_P50613_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3728": {"pro_comp_id": 2190, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3729": {"pro_comp_id": 2190, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BLK_P51451_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3730": {"pro_comp_id": 2190, "tar_path": "NEK2_P51955.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NEK2_P51955_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3731": {"pro_comp_id": 2190, "tar_path": "PLK1_P53350.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PLK1_P53350_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3732": {"pro_comp_id": 2190, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK1_P53667_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3733": {"pro_comp_id": 2190, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK2_P53671_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3734": {"pro_comp_id": 2190, "tar_path": "PRKAA2_P54646.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PRKAA2_P54646_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3735": {"pro_comp_id": 2190, "tar_path": "EPHB4_P54760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EPHB4_P54760_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3736": {"pro_comp_id": 2190, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3737": {"pro_comp_id": 2190, "tar_path": "CDK5_Q00535.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK5_Q00535_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3738": {"pro_comp_id": 2190, "tar_path": "CDK16_Q00536.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK16_Q00536_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3739": {"pro_comp_id": 2190, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK17_Q00537_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3740": {"pro_comp_id": 2190, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3741": {"pro_comp_id": 2190, "tar_path": "CDK18_Q07002.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK18_Q07002_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3742": {"pro_comp_id": 2190, "tar_path": "TNK2_Q07912.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TNK2_Q07912_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3743": {"pro_comp_id": 2190, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ITK_Q08881_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3744": {"pro_comp_id": 2190, "tar_path": "MAP3K12_Q12852.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K12_Q12852_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3745": {"pro_comp_id": 2190, "tar_path": "PRKAA1_Q13131.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PRKAA1_Q13131_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3746": {"pro_comp_id": 2190, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAPK7_Q13164_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3747": {"pro_comp_id": 2190, "tar_path": "MAP3K1_Q13233.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K1_Q13233_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3748": {"pro_comp_id": 2190, "tar_path": "TNK1_Q13470.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TNK1_Q13470_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3749": {"pro_comp_id": 2190, "tar_path": "PTK6_Q13882.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTK6_Q13882_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3750": {"pro_comp_id": 2190, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK13_Q14004_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3751": {"pro_comp_id": 2190, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3752": {"pro_comp_id": 2190, "tar_path": "PDK3_Q15120.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDK3_Q15120_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3753": {"pro_comp_id": 2190, "tar_path": "CDK10_Q15131.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK10_Q15131_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3754": {"pro_comp_id": 2190, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3755": {"pro_comp_id": 2190, "tar_path": "MAP3K11_Q16584.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K11_Q16584_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3756": {"pro_comp_id": 2190, "tar_path": "MAPK6_Q16659.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAPK6_Q16659_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3757": {"pro_comp_id": 2190, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3758": {"pro_comp_id": 2190, "tar_path": "SBK1_Q52WX2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SBK1_Q52WX2_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3759": {"pro_comp_id": 2190, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_Q5S007_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3760": {"pro_comp_id": 2190, "tar_path": "MAP3K21_Q5TCX8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K21_Q5TCX8_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3761": {"pro_comp_id": 2190, "tar_path": "ULK3_Q6PHR2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ULK3_Q6PHR2_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3762": {"pro_comp_id": 2190, "tar_path": "MARK2_Q7KZI7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MARK2_Q7KZI7_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3763": {"pro_comp_id": 2190, "tar_path": "STK32C_Q86UX6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK32C_Q86UX6_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3764": {"pro_comp_id": 2190, "tar_path": "PRAG1_Q86YV5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PRAG1_Q86YV5_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3765": {"pro_comp_id": 2190, "tar_path": "HIPK1_Q86Z02.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HIPK1_Q86Z02_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3766": {"pro_comp_id": 2190, "tar_path": "MAP4K3_Q8IVH8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP4K3_Q8IVH8_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3767": {"pro_comp_id": 2190, "tar_path": "STK40_Q8N2I9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK40_Q8N2I9_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3768": {"pro_comp_id": 2190, "tar_path": "COQ8A_Q8NI60.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "COQ8A_Q8NI60_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3769": {"pro_comp_id": 2190, "tar_path": "UHMK1_Q8TAS1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "UHMK1_Q8TAS1_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3770": {"pro_comp_id": 2190, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3771": {"pro_comp_id": 2190, "tar_path": "AURKB_Q96GD4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKB_Q96GD4_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3772": {"pro_comp_id": 2190, "tar_path": "MARK4_Q96L34.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MARK4_Q96L34_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3773": {"pro_comp_id": 2190, "tar_path": "TRPM7_Q96QT4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRPM7_Q96QT4_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3774": {"pro_comp_id": 2190, "tar_path": "TRIB3_Q96RU7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TRIB3_Q96RU7_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3775": {"pro_comp_id": 2190, "tar_path": "RPS6KC1_Q96S38.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KC1_Q96S38_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3776": {"pro_comp_id": 2190, "tar_path": "RIOK2_Q9BVS4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RIOK2_Q9BVS4_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3777": {"pro_comp_id": 2190, "tar_path": "STK33_Q9BYT3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK33_Q9BYT3_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3778": {"pro_comp_id": 2190, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3779": {"pro_comp_id": 2190, "tar_path": "MKNK2_Q9HBH9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MKNK2_Q9HBH9_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3780": {"pro_comp_id": 2190, "tar_path": "BMP2K_Q9NSY1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BMP2K_Q9NSY1_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3781": {"pro_comp_id": 2190, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3782": {"pro_comp_id": 2190, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3783": {"pro_comp_id": 2190, "tar_path": "RPS6KA6_Q9UK32.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA6_Q9UK32_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3784": {"pro_comp_id": 2190, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_67_lig_smina_out.mol2", "protac_path": "2190_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3785": {"pro_comp_id": 2191, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3786": {"pro_comp_id": 2191, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GAK_O14976_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3787": {"pro_comp_id": 2191, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LCK_P06239_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3788": {"pro_comp_id": 2191, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3789": {"pro_comp_id": 2191, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Src_P12931_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3790": {"pro_comp_id": 2191, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FER_P16591_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3791": {"pro_comp_id": 2191, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3792": {"pro_comp_id": 2191, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Wee1_P30291_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3793": {"pro_comp_id": 2191, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ABL2_P42684_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3794": {"pro_comp_id": 2191, "tar_path": "CDK7_P50613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK7_P50613_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3795": {"pro_comp_id": 2191, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3796": {"pro_comp_id": 2191, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BLK_P51451_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3797": {"pro_comp_id": 2191, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LIMK2_P53671_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3798": {"pro_comp_id": 2191, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3799": {"pro_comp_id": 2191, "tar_path": "CDK5_Q00535.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK5_Q00535_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3800": {"pro_comp_id": 2191, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK17_Q00537_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3801": {"pro_comp_id": 2191, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3802": {"pro_comp_id": 2191, "tar_path": "PRKAA1_Q13131.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PRKAA1_Q13131_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3803": {"pro_comp_id": 2191, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3804": {"pro_comp_id": 2191, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3805": {"pro_comp_id": 2191, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3806": {"pro_comp_id": 2191, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3807": {"pro_comp_id": 2191, "tar_path": "BMP2K_Q9NSY1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BMP2K_Q9NSY1_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3808": {"pro_comp_id": 2191, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_67_lig_smina_out.mol2", "protac_path": "2191_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCNC(=O)CNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)=NC=C1Cl", "label": -1}, "3809": {"pro_comp_id": 2192, "tar_path": "EEF2K_O00418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EEF2K_O00418_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3810": {"pro_comp_id": 2192, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PLK4_O00444_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3811": {"pro_comp_id": 2192, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3812": {"pro_comp_id": 2192, "tar_path": "GAK_O14976.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GAK_O14976_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3813": {"pro_comp_id": 2192, "tar_path": "BUB1_O43683.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BUB1_O43683_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3814": {"pro_comp_id": 2192, "tar_path": "BUB1B_O60566.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BUB1B_O60566_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3815": {"pro_comp_id": 2192, "tar_path": "ULK1_O75385.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ULK1_O75385_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3816": {"pro_comp_id": 2192, "tar_path": "STK10_O94804.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK10_O94804_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3817": {"pro_comp_id": 2192, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LCK_P06239_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3818": {"pro_comp_id": 2192, "tar_path": "YES1_P07947.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "YES1_P07947_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3819": {"pro_comp_id": 2192, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3820": {"pro_comp_id": 2192, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Src_P12931_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3821": {"pro_comp_id": 2192, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FER_P16591_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3822": {"pro_comp_id": 2192, "tar_path": "FLT1_P17948.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT1_P17948_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3823": {"pro_comp_id": 2192, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3824": {"pro_comp_id": 2192, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3825": {"pro_comp_id": 2192, "tar_path": "BMPR1A_P36894.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BMPR1A_P36894_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3826": {"pro_comp_id": 2192, "tar_path": "TEC_P42680.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TEC_P42680_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3827": {"pro_comp_id": 2192, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ABL2_P42684_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3828": {"pro_comp_id": 2192, "tar_path": "CSNK1D_P48730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSNK1D_P48730_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3829": {"pro_comp_id": 2192, "tar_path": "CSNK1E_P49674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSNK1E_P49674_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3830": {"pro_comp_id": 2192, "tar_path": "CDK7_P50613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK7_P50613_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3831": {"pro_comp_id": 2192, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3832": {"pro_comp_id": 2192, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BLK_P51451_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3833": {"pro_comp_id": 2192, "tar_path": "NEK2_P51955.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NEK2_P51955_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3834": {"pro_comp_id": 2192, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK1_P53667_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3835": {"pro_comp_id": 2192, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK2_P53671_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3836": {"pro_comp_id": 2192, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3837": {"pro_comp_id": 2192, "tar_path": "CDK5_Q00535.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK5_Q00535_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3838": {"pro_comp_id": 2192, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK17_Q00537_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3839": {"pro_comp_id": 2192, "tar_path": "TNK2_Q07912.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TNK2_Q07912_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3840": {"pro_comp_id": 2192, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ITK_Q08881_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3841": {"pro_comp_id": 2192, "tar_path": "PRKAA1_Q13131.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PRKAA1_Q13131_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3842": {"pro_comp_id": 2192, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAPK7_Q13164_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3843": {"pro_comp_id": 2192, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK13_Q14004_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3844": {"pro_comp_id": 2192, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3845": {"pro_comp_id": 2192, "tar_path": "PDK2_Q15119.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDK2_Q15119_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3846": {"pro_comp_id": 2192, "tar_path": "CDK10_Q15131.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK10_Q15131_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3847": {"pro_comp_id": 2192, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3848": {"pro_comp_id": 2192, "tar_path": "MAP3K11_Q16584.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K11_Q16584_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3849": {"pro_comp_id": 2192, "tar_path": "MAPK6_Q16659.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAPK6_Q16659_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3850": {"pro_comp_id": 2192, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3851": {"pro_comp_id": 2192, "tar_path": "MAP3K21_Q5TCX8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K21_Q5TCX8_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3852": {"pro_comp_id": 2192, "tar_path": "ULK3_Q6PHR2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ULK3_Q6PHR2_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3853": {"pro_comp_id": 2192, "tar_path": "MARK2_Q7KZI7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MARK2_Q7KZI7_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3854": {"pro_comp_id": 2192, "tar_path": "PRAG1_Q86YV5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PRAG1_Q86YV5_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3855": {"pro_comp_id": 2192, "tar_path": "MAP4K3_Q8IVH8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP4K3_Q8IVH8_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3856": {"pro_comp_id": 2192, "tar_path": "COQ8A_Q8NI60.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "COQ8A_Q8NI60_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3857": {"pro_comp_id": 2192, "tar_path": "STK35_Q8TDR2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK35_Q8TDR2_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3858": {"pro_comp_id": 2192, "tar_path": "HASPIN_Q8TF76.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HASPIN_Q8TF76_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3859": {"pro_comp_id": 2192, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3860": {"pro_comp_id": 2192, "tar_path": "COQ8B_Q96D53.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "COQ8B_Q96D53_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3861": {"pro_comp_id": 2192, "tar_path": "AURKB_Q96GD4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKB_Q96GD4_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3862": {"pro_comp_id": 2192, "tar_path": "MARK4_Q96L34.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MARK4_Q96L34_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3863": {"pro_comp_id": 2192, "tar_path": "RIOK2_Q9BVS4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RIOK2_Q9BVS4_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3864": {"pro_comp_id": 2192, "tar_path": "SIK2_Q9H0K1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SIK2_Q9H0K1_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3865": {"pro_comp_id": 2192, "tar_path": "IRAK4_Q9NWZ3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IRAK4_Q9NWZ3_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3866": {"pro_comp_id": 2192, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3867": {"pro_comp_id": 2192, "tar_path": "NLK_Q9UBE8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NLK_Q9UBE8_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3868": {"pro_comp_id": 2192, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_67_lig_smina_out.mol2", "protac_path": "2192_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1Cl", "label": -1}, "3869": {"pro_comp_id": 2193, "tar_path": "MAST3_O60307.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAST3_O60307_196_lig_smina_out.mol2", "protac_path": "2193_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3870": {"pro_comp_id": 2193, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_196_lig_smina_out.mol2", "protac_path": "2193_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3871": {"pro_comp_id": 2193, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK1_P53667_196_lig_smina_out.mol2", "protac_path": "2193_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3872": {"pro_comp_id": 2193, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_196_lig_smina_out.mol2", "protac_path": "2193_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3873": {"pro_comp_id": 2193, "tar_path": "MAP3K20_Q9NYL2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K20_Q9NYL2_196_lig_smina_out.mol2", "protac_path": "2193_protac.mol2", "smiles": "CC1=CC=C(C(=O)NC2=CC=C(CN3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(C(F)(F)F)=C2)C=C1C#CC1=CN=C2C=CC=NN12", "label": -1}, "3874": {"pro_comp_id": 2194, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PLK4_O00444_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3875": {"pro_comp_id": 2194, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3876": {"pro_comp_id": 2194, "tar_path": "BUB1B_O60566.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BUB1B_O60566_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3877": {"pro_comp_id": 2194, "tar_path": "ULK1_O75385.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ULK1_O75385_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3878": {"pro_comp_id": 2194, "tar_path": "STK10_O94804.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK10_O94804_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3879": {"pro_comp_id": 2194, "tar_path": "LCK_P06239.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LCK_P06239_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3880": {"pro_comp_id": 2194, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3881": {"pro_comp_id": 2194, "tar_path": "Src_P12931.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Src_P12931_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3882": {"pro_comp_id": 2194, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FER_P16591_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3883": {"pro_comp_id": 2194, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3884": {"pro_comp_id": 2194, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3885": {"pro_comp_id": 2194, "tar_path": "TEC_P42680.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TEC_P42680_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3886": {"pro_comp_id": 2194, "tar_path": "ABL2_P42684.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ABL2_P42684_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3887": {"pro_comp_id": 2194, "tar_path": "CDK7_P50613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK7_P50613_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3888": {"pro_comp_id": 2194, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3889": {"pro_comp_id": 2194, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BLK_P51451_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3890": {"pro_comp_id": 2194, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK1_P53667_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3891": {"pro_comp_id": 2194, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK2_P53671_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3892": {"pro_comp_id": 2194, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3893": {"pro_comp_id": 2194, "tar_path": "CDK5_Q00535.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK5_Q00535_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3894": {"pro_comp_id": 2194, "tar_path": "CDK17_Q00537.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK17_Q00537_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3895": {"pro_comp_id": 2194, "tar_path": "TNK2_Q07912.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TNK2_Q07912_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3896": {"pro_comp_id": 2194, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ITK_Q08881_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3897": {"pro_comp_id": 2194, "tar_path": "PRKAA1_Q13131.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PRKAA1_Q13131_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3898": {"pro_comp_id": 2194, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK13_Q14004_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3899": {"pro_comp_id": 2194, "tar_path": "STK38_Q15208.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK38_Q15208_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3900": {"pro_comp_id": 2194, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3901": {"pro_comp_id": 2194, "tar_path": "MAP3K11_Q16584.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K11_Q16584_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3902": {"pro_comp_id": 2194, "tar_path": "AAK1_Q2M2I8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AAK1_Q2M2I8_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3903": {"pro_comp_id": 2194, "tar_path": "ULK3_Q6PHR2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ULK3_Q6PHR2_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3904": {"pro_comp_id": 2194, "tar_path": "AURKB_Q96GD4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKB_Q96GD4_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3905": {"pro_comp_id": 2194, "tar_path": "MARK4_Q96L34.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MARK4_Q96L34_216_lig_smina_out.mol2", "protac_path": "2194_protac.mol2", "smiles": "CC(C)(C)C1=NN(C2=CC=C3N=CC=CC3=C2)C(NC(=O)NC2=CC=C(OC3=CC=NC(C(=O)NCCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)C=C2F)=C1", "label": -1}, "3906": {"pro_comp_id": 2195, "tar_path": "PIP4K2A_P48426.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PIP4K2A_P48426_254_lig_smina_out.mol2", "protac_path": "2195_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC(NC3=CC(C4=C[NH]C5=CC=CC=C45)=NC=N3)=C2)C=C1", "label": 0}, "3907": {"pro_comp_id": 2195, "tar_path": "PIP4K2B_P78356.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PIP4K2B_P78356_254_lig_smina_out.mol2", "protac_path": "2195_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC(NC3=CC(C4=C[NH]C5=CC=CC=C45)=NC=N3)=C2)C=C1", "label": 0}, "3908": {"pro_comp_id": 2195, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "2195_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC(NC3=CC(C4=C[NH]C5=CC=CC=C45)=NC=N3)=C2)C=C1", "label": 0}, "3909": {"pro_comp_id": 2196, "tar_path": "STK17B_O94768.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK17B_O94768_267_lig_smina_out.mol2", "protac_path": "2196_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3910": {"pro_comp_id": 2196, "tar_path": "STK10_O94804.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK10_O94804_267_lig_smina_out.mol2", "protac_path": "2196_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3911": {"pro_comp_id": 2196, "tar_path": "PAK4_O96013.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PAK4_O96013_267_lig_smina_out.mol2", "protac_path": "2196_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3912": {"pro_comp_id": 2196, "tar_path": "CSNK1A1_P48729.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSNK1A1_P48729_267_lig_smina_out.mol2", "protac_path": "2196_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3913": {"pro_comp_id": 2196, "tar_path": "CSNK1D_P48730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSNK1D_P48730_267_lig_smina_out.mol2", "protac_path": "2196_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3914": {"pro_comp_id": 2196, "tar_path": "CSNK1E_P49674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSNK1E_P49674_267_lig_smina_out.mol2", "protac_path": "2196_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3915": {"pro_comp_id": 2196, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_267_lig_smina_out.mol2", "protac_path": "2196_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3916": {"pro_comp_id": 2196, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_267_lig_smina_out.mol2", "protac_path": "2196_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3917": {"pro_comp_id": 2196, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK2_P53671_267_lig_smina_out.mol2", "protac_path": "2196_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3918": {"pro_comp_id": 2196, "tar_path": "STK4_Q13043.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK4_Q13043_267_lig_smina_out.mol2", "protac_path": "2196_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3919": {"pro_comp_id": 2196, "tar_path": "MAP3K1_Q13233.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP3K1_Q13233_267_lig_smina_out.mol2", "protac_path": "2196_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3920": {"pro_comp_id": 2196, "tar_path": "MINK1_Q8N4C8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MINK1_Q8N4C8_267_lig_smina_out.mol2", "protac_path": "2196_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3921": {"pro_comp_id": 2196, "tar_path": "STK35_Q8TDR2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK35_Q8TDR2_267_lig_smina_out.mol2", "protac_path": "2196_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3922": {"pro_comp_id": 2197, "tar_path": "NUAK1_O60285.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NUAK1_O60285_267_lig_smina_out.mol2", "protac_path": "2197_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2F)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3923": {"pro_comp_id": 2197, "tar_path": "STK17B_O94768.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK17B_O94768_267_lig_smina_out.mol2", "protac_path": "2197_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2F)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3924": {"pro_comp_id": 2197, "tar_path": "CDK14_O94921.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK14_O94921_267_lig_smina_out.mol2", "protac_path": "2197_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2F)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3925": {"pro_comp_id": 2197, "tar_path": "CSNK1D_P48730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CSNK1D_P48730_267_lig_smina_out.mol2", "protac_path": "2197_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2F)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3926": {"pro_comp_id": 2197, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_267_lig_smina_out.mol2", "protac_path": "2197_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2F)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3927": {"pro_comp_id": 2197, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_267_lig_smina_out.mol2", "protac_path": "2197_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2F)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3928": {"pro_comp_id": 2197, "tar_path": "STK4_Q13043.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK4_Q13043_267_lig_smina_out.mol2", "protac_path": "2197_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2F)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3929": {"pro_comp_id": 2197, "tar_path": "PIM2_Q9P1W9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PIM2_Q9P1W9_267_lig_smina_out.mol2", "protac_path": "2197_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N(CCCNC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3CC3)C=C2F)C=C1C1=CC=C2C(=O)NCCC2=C1", "label": -1}, "3930": {"pro_comp_id": 2198, "tar_path": "BLK_P51451.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BLK_P51451_208_lig_smina_out.mol2", "protac_path": "2198_protac.mol2", "smiles": "CN1C2=CC=CC=C2C(=O)NC2=CN=C(NC3=CC=C(N4CCN(C(=O)CCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C21", "label": -1}, "3931": {"pro_comp_id": 2198, "tar_path": "LIMK1_P53667.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK1_P53667_208_lig_smina_out.mol2", "protac_path": "2198_protac.mol2", "smiles": "CN1C2=CC=CC=C2C(=O)NC2=CN=C(NC3=CC=C(N4CCN(C(=O)CCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C21", "label": -1}, "3932": {"pro_comp_id": 2198, "tar_path": "LIMK2_P53671.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LIMK2_P53671_208_lig_smina_out.mol2", "protac_path": "2198_protac.mol2", "smiles": "CN1C2=CC=CC=C2C(=O)NC2=CN=C(NC3=CC=C(N4CCN(C(=O)CCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C21", "label": -1}, "3933": {"pro_comp_id": 2198, "tar_path": "TNK2_Q07912.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TNK2_Q07912_208_lig_smina_out.mol2", "protac_path": "2198_protac.mol2", "smiles": "CN1C2=CC=CC=C2C(=O)NC2=CN=C(NC3=CC=C(N4CCN(C(=O)CCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C21", "label": -1}, "3934": {"pro_comp_id": 2198, "tar_path": "STK17A_Q9UEE5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STK17A_Q9UEE5_208_lig_smina_out.mol2", "protac_path": "2198_protac.mol2", "smiles": "CN1C2=CC=CC=C2C(=O)NC2=CN=C(NC3=CC=C(N4CCN(C(=O)CCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C21", "label": -1}, "3935": {"pro_comp_id": 2199, "tar_path": "CLK1_P49759.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CLK1_P49759_95_lig_smina_out.mol2", "protac_path": "2199_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@H]3C[C@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCN3CCC(C(=O)NC4=NC=C(SCC5=NC=C(C(C)(C)C)O5)S4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3936": {"pro_comp_id": 2199, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK9_P50750_95_lig_smina_out.mol2", "protac_path": "2199_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@H]3C[C@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCN3CCC(C(=O)NC4=NC=C(SCC5=NC=C(C(C)(C)C)O5)S4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "3937": {"pro_comp_id": 2200, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2200_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3938": {"pro_comp_id": 2201, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2201_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3939": {"pro_comp_id": 2202, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2202_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 0}, "3940": {"pro_comp_id": 2202, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2202_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3941": {"pro_comp_id": 2203, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2203_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3942": {"pro_comp_id": 2204, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2204_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3943": {"pro_comp_id": 2205, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2205_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCN(C(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3944": {"pro_comp_id": 2206, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2206_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCN(C(=O)CCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3945": {"pro_comp_id": 2207, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2207_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(NC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3946": {"pro_comp_id": 2208, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2208_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(NC(=O)CCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3947": {"pro_comp_id": 2209, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2209_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCN(C(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 1}, "3948": {"pro_comp_id": 2209, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2209_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCN(C(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3949": {"pro_comp_id": 2210, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2210_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCN(C(=O)CCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 0}, "3950": {"pro_comp_id": 2210, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2210_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCN(C(=O)CCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3951": {"pro_comp_id": 2211, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2211_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCN(C(=O)CCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 0}, "3952": {"pro_comp_id": 2211, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2211_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCN(C(=O)CCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3953": {"pro_comp_id": 2212, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2212_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(NC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3954": {"pro_comp_id": 2213, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2213_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(NC(=O)CCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3955": {"pro_comp_id": 2214, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2214_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(NC(=O)CCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3956": {"pro_comp_id": 2215, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2215_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3957": {"pro_comp_id": 2216, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2216_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3958": {"pro_comp_id": 2217, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2217_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 1}, "3959": {"pro_comp_id": 2217, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2217_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3960": {"pro_comp_id": 2218, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2218_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3961": {"pro_comp_id": 2219, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2219_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3962": {"pro_comp_id": 2220, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2220_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CCCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3963": {"pro_comp_id": 2221, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2221_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C(=O)CCCCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3964": {"pro_comp_id": 2222, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2222_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(CCCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 0}, "3965": {"pro_comp_id": 2222, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2222_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(CCCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 0}, "3966": {"pro_comp_id": 2223, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2223_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(CCCCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3967": {"pro_comp_id": 2224, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2224_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(CCCCCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3968": {"pro_comp_id": 2225, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2225_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(CCCCCCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3969": {"pro_comp_id": 2226, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2226_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(CCCCCCCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": -1}, "3970": {"pro_comp_id": 2227, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_271_lig_smina_out.mol2", "protac_path": "2227_protac.mol2", "smiles": "C=CC(=O)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCN(C(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "3971": {"pro_comp_id": 2227, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_271_lig_smina_out.mol2", "protac_path": "2227_protac.mol2", "smiles": "C=CC(=O)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCN(C(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "3972": {"pro_comp_id": 2228, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_271_lig_smina_out.mol2", "protac_path": "2228_protac.mol2", "smiles": "C=CC(=O)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCN(C(=O)CCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "3973": {"pro_comp_id": 2228, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_271_lig_smina_out.mol2", "protac_path": "2228_protac.mol2", "smiles": "C=CC(=O)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCN(C(=O)CCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "3974": {"pro_comp_id": 2229, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_271_lig_smina_out.mol2", "protac_path": "2229_protac.mol2", "smiles": "C=CC(=O)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCN(C(=O)CCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "3975": {"pro_comp_id": 2229, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_271_lig_smina_out.mol2", "protac_path": "2229_protac.mol2", "smiles": "C=CC(=O)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCN(C(=O)CCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "3976": {"pro_comp_id": 2230, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_271_lig_smina_out.mol2", "protac_path": "2230_protac.mol2", "smiles": "C=CC(=O)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCN(C(=O)CCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "3977": {"pro_comp_id": 2230, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_271_lig_smina_out.mol2", "protac_path": "2230_protac.mol2", "smiles": "C=CC(=O)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCN(C(=O)CCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "3978": {"pro_comp_id": 2231, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_271_lig_smina_out.mol2", "protac_path": "2231_protac.mol2", "smiles": "C=CC(=O)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCN(C(=O)CCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 1}, "3979": {"pro_comp_id": 2231, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_271_lig_smina_out.mol2", "protac_path": "2231_protac.mol2", "smiles": "C=CC(=O)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCN(C(=O)CCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "3980": {"pro_comp_id": 2232, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_271_lig_smina_out.mol2", "protac_path": "2232_protac.mol2", "smiles": "C=CC(=O)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCN(C(=O)CCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 1}, "3981": {"pro_comp_id": 2232, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_271_lig_smina_out.mol2", "protac_path": "2232_protac.mol2", "smiles": "C=CC(=O)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCCCN1CCN(C(=O)CCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 1}, "3982": {"pro_comp_id": 2233, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2233_protac.mol2", "smiles": "C[C@@H]1OCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": -1}, "3983": {"pro_comp_id": 2234, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2234_protac.mol2", "smiles": "C[C@@H]1OCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": -1}, "3984": {"pro_comp_id": 2235, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2235_protac.mol2", "smiles": "C[C@@H]1OCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": -1}, "3985": {"pro_comp_id": 2236, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2236_protac.mol2", "smiles": "C[C@@H]1OCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCCOCCOCCOCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": 1}, "3986": {"pro_comp_id": 2237, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2237_protac.mol2", "smiles": "C[C@@H]1CCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCOCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": -1}, "3987": {"pro_comp_id": 2238, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2238_protac.mol2", "smiles": "C[C@@H]1CCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCOCCOCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": -1}, "3988": {"pro_comp_id": 2239, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2239_protac.mol2", "smiles": "C[C@@H]1CCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCOCCOCCOCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": -1}, "3989": {"pro_comp_id": 2240, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2240_protac.mol2", "smiles": "C[C@@H]1CCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCCOCCOCCOCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": -1}, "3990": {"pro_comp_id": 2241, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2241_protac.mol2", "smiles": "C[C@@H]1CCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": -1}, "3991": {"pro_comp_id": 2242, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2242_protac.mol2", "smiles": "C[C@@H]1CCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": -1}, "3992": {"pro_comp_id": 2243, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2243_protac.mol2", "smiles": "C[C@@H]1CCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": -1}, "3993": {"pro_comp_id": 2244, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2244_protac.mol2", "smiles": "C[C@@H]1CCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCCCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": -1}, "3994": {"pro_comp_id": 2245, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2245_protac.mol2", "smiles": "C[C@@H]1CCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCCCCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": -1}, "3995": {"pro_comp_id": 2246, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SHP2_Q06124_272_lig_smina_out.mol2", "protac_path": "2246_protac.mol2", "smiles": "C[C@@H]1CCC2(CCN(C3=CN=C(SC4=CC=CC(NC(=O)CCC(=O)NCCCCCCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C4Cl)C(N)=N3)CC2)[C@@H]1N", "label": -1}, "3996": {"pro_comp_id": 2247, "tar_path": "PARP14_Q460N5.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP14_Q460N5_273_lig_smina_out.mol2", "protac_path": "2247_protac.mol2", "smiles": "O=C(CN1CCC(SCC2=NC3=CC(NC4CCCC4)=CC(F)=C3C(=O)[NH]2)CC1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "3997": {"pro_comp_id": 2248, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_274_lig_smina_out.mol2", "protac_path": "2248_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCN1CCC[C@@H](NC2=NC=C(Cl)C(C3=C[NH]C4=CC=CC=C34)=N2)C1", "label": -1}, "3998": {"pro_comp_id": 2249, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_274_lig_smina_out.mol2", "protac_path": "2249_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCN1CCC[C@@H](NC2=NC=C(Cl)C(C3=C[NH]C4=CC=CC=C34)=N2)C1", "label": -1}, "3999": {"pro_comp_id": 2250, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_274_lig_smina_out.mol2", "protac_path": "2250_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCN1CCC[C@@H](NC2=NC=C(Cl)C(C3=C[NH]C4=CC=CC=C34)=N2)C1", "label": -1}, "4000": {"pro_comp_id": 2251, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_274_lig_smina_out.mol2", "protac_path": "2251_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC[C@@H](NC2=NC=C(Cl)C(C3=C[NH]C4=CC=CC=C34)=N2)C1", "label": -1}, "4001": {"pro_comp_id": 2251, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_274_lig_smina_out.mol2", "protac_path": "2251_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCN1CCC[C@@H](NC2=NC=C(Cl)C(C3=C[NH]C4=CC=CC=C34)=N2)C1", "label": -1}, "4002": {"pro_comp_id": 2252, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_274_lig_smina_out.mol2", "protac_path": "2252_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCN1CCC[C@@H](NC2=NC=C(Cl)C(C3=C[NH]C4=CC=CC=C34)=N2)C1", "label": -1}, "4003": {"pro_comp_id": 2253, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_274_lig_smina_out.mol2", "protac_path": "2253_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCN1CCC[C@@H](NC2=NC=C(Cl)C(C3=C[NH]C4=CC=CC=C34)=N2)C1", "label": -1}, "4004": {"pro_comp_id": 2254, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_274_lig_smina_out.mol2", "protac_path": "2254_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCC[C@@H](NC2=NC=C(Cl)C(C3=C[NH]C4=CC=CC=C34)=N2)C1", "label": -1}, "4005": {"pro_comp_id": 2255, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_275_lig_smina_out.mol2", "protac_path": "2255_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(N[C@@H]2CCCN(CCCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)=NC=C1Cl", "label": -1}, "4006": {"pro_comp_id": 2255, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_275_lig_smina_out.mol2", "protac_path": "2255_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(N[C@@H]2CCCN(CCCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)=NC=C1Cl", "label": -1}, "4007": {"pro_comp_id": 2255, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_275_lig_smina_out.mol2", "protac_path": "2255_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(N[C@@H]2CCCN(CCCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)=NC=C1Cl", "label": -1}, "4008": {"pro_comp_id": 2256, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "DCAF11_Q8TEB1.pdb", "e3_lig_path": "DCAF11_Q8TEB1_67_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "2256_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(=O)NCCCOCCOCCOCCCN(C(=O)CCl)C(C(=O)NCC2=CC=CC=C2)C2=CC=C(Cl)C(Cl)=C2)=C1", "label": -1}, "4009": {"pro_comp_id": 2257, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "DCAF11_Q8TEB1.pdb", "e3_lig_path": "DCAF11_Q8TEB1_68_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "2257_protac.mol2", "smiles": "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(=O)NCCCOCCOCCOCCCN(C(=O)CCl)C(C(=O)NCC2=CC=CC=C2)C2=CC=C(Cl)C=C2)=C1", "label": -1}, "4010": {"pro_comp_id": 2258, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "DCAF11_Q8TEB1.pdb", "e3_lig_path": "DCAF11_Q8TEB1_67_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2258_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(OCC(=O)NCCCOCCOCCOCCCN(C(=O)CCl)C(C(=O)NCC3=CC=CC=C3)C3=CC=C(Cl)C(Cl)=C3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": -1}, "4011": {"pro_comp_id": 2259, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2259_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(C(=O)CCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": 1}, "4012": {"pro_comp_id": 2260, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2260_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(C(=O)CCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": 1}, "4013": {"pro_comp_id": 2261, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2261_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(C(=O)CCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": -1}, "4014": {"pro_comp_id": 2262, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2262_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(CCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": -1}, "4015": {"pro_comp_id": 2263, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2263_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(CCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": -1}, "4016": {"pro_comp_id": 2264, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2264_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(CCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": -1}, "4017": {"pro_comp_id": 2265, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2265_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(CCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": -1}, "4018": {"pro_comp_id": 2266, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2266_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(CCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": -1}, "4019": {"pro_comp_id": 2267, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2267_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(CCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": -1}, "4020": {"pro_comp_id": 2268, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2268_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(CCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": -1}, "4021": {"pro_comp_id": 2269, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2269_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(CCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": -1}, "4022": {"pro_comp_id": 2270, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2270_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(CCCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": -1}, "4023": {"pro_comp_id": 2271, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2271_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(C(=O)CCC#CC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": -1}, "4024": {"pro_comp_id": 2272, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2272_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(C(=O)CCCC#CC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": -1}, "4025": {"pro_comp_id": 2273, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2273_protac.mol2", "smiles": "NC1=C(C2=NC3=CC(N4CCN(C(=O)CCCCC#CC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3[NH]2)C(=O)[NH]C2=CC=CC(F)=C12", "label": -1}, "4026": {"pro_comp_id": 2274, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_276_lig_smina_out.mol2", "protac_path": "2274_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)N3CCN(C4=CC=C5[NH]C(C6=C(N)C7=C(F)C=CC=C7[NH]C6=O)=NC5=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4027": {"pro_comp_id": 2275, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2275_protac.mol2", "smiles": "CN1CCN(C2=CC=C(C3=CC=C(C(=O)NCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C2NC(=O)C2=C[NH]C(=O)C=C2C(F)(F)F)CC1", "label": 0}, "4028": {"pro_comp_id": 2276, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2276_protac.mol2", "smiles": "CN1CCN(C2=CC=C(C3=CC=C(C(=O)NCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C2NC(=O)C2=CN=C(O)C=C2C(F)(F)F)CC1", "label": 0}, "4029": {"pro_comp_id": 2277, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2277_protac.mol2", "smiles": "CN1CCN(C2=CC=C(C3=CC=C(C(=O)NCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C2NC(=O)C2=C[NH]C(=O)C=C2C(F)(F)F)CC1", "label": 0}, "4030": {"pro_comp_id": 2278, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2278_protac.mol2", "smiles": "CN1CCN(C2=CC=C(C3=CC=C(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C=C2NC(=O)C2=C[NH]C(=O)C=C2C(F)(F)F)CC1", "label": 0}, "4031": {"pro_comp_id": 2279, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2279_protac.mol2", "smiles": "CN1CCN(C2=CC=C(C3=CC=C(C(=O)NCC4=CC=C(CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)C=C3)C=C2NC(=O)C2=C[NH]C(=O)C=C2C(F)(F)F)CC1", "label": 0}, "4032": {"pro_comp_id": 2280, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2280_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCNC(=O)C3=CC=C(C4=CC=C(N5CCN(C)CC5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4033": {"pro_comp_id": 2281, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2281_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)C3=CC=C(C4=CC=C(N5CCN(C)CC5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4034": {"pro_comp_id": 2282, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2282_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)C3=CC=C(C4=CC=C(N5CCN(C)CC5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4035": {"pro_comp_id": 2283, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2283_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3=CC=C(C4=CC=C(N5CCN(C)CC5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4036": {"pro_comp_id": 2284, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2284_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)C3=CC=C(C4=CC=C(N5CCN(C)CC5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4037": {"pro_comp_id": 2285, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2285_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)C3=CC=C(C4=CC=C(N5CCN(C)CC5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4038": {"pro_comp_id": 2286, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2286_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)C3=CC=C(C4=CC=C(N5CCN(C)CC5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4039": {"pro_comp_id": 2287, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2287_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)C3=CC=C(C4=CC=C(N5CCN(C)CC5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4040": {"pro_comp_id": 2288, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2288_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)C3=CC=C(C4=CC=C(N5CCN(C)CC5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4041": {"pro_comp_id": 2289, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2289_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CC3=CC=C(CNC(=O)C4=CC=C(C5=CC=C(N6CCN(C)CC6)C(NC(=O)C6=C[NH]C(=O)C=C6C(F)(F)F)=C5)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4042": {"pro_comp_id": 2290, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2290_protac.mol2", "smiles": "COC1=CC(C(=O)NCCOCCNC(=O)C2=CC=C(C3=CC=C(N4CCN(C)CC4)C(NC(=O)C4=C[NH]C(=O)C=C4C(F)(F)F)=C3)C=C2)=CC=C1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(C2=CC=C(Cl)C=C2F)[C@H]1C1=CC=CC(Cl)=C1F", "label": -1}, "4043": {"pro_comp_id": 2291, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2291_protac.mol2", "smiles": "COC1=CC(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C2=CC=C(C3=CC=C(N4CCN(C)CC4)C(NC(=O)C4=C[NH]C(=O)C=C4C(F)(F)F)=C3)C=C2)=CC=C1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(C2=CC=C(Cl)C=C2F)[C@H]1C1=CC=CC(Cl)=C1F", "label": -1}, "4044": {"pro_comp_id": 2292, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_10_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "2292_protac.mol2", "smiles": "COC1=CC(C(=O)NCC2=CC=C(CNC(=O)C3=CC=C(C4=CC=C(N5CCN(C)CC5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)C=C3)C=C2)=CC=C1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(C2=CC=C(Cl)C=C2F)[C@H]1C1=CC=CC(Cl)=C1F", "label": -1}, "4045": {"pro_comp_id": 2293, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_278_lig_smina_out.mol2", "protac_path": "2293_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOC3=CC=C(C4=CN5CCCC5=N4)C=C3CNC(=O)CC3=CC=C(Cl)C(Cl)=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4046": {"pro_comp_id": 2294, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_278_lig_smina_out.mol2", "protac_path": "2294_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOC3=CC=C(C4=CN5CCCC5=N4)C=C3CNC(=O)CC3=CC=C(Cl)C(Cl)=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4047": {"pro_comp_id": 2295, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_278_lig_smina_out.mol2", "protac_path": "2295_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOC3=CC=C(C4=CN5CCCC5=N4)C=C3CNC(=O)CC3=CC=C(Cl)C(Cl)=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4048": {"pro_comp_id": 2296, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_278_lig_smina_out.mol2", "protac_path": "2296_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOC3=CC=C(C4=CN5CCCC5=N4)C=C3CNC(=O)CC3=CC=C(Cl)C(Cl)=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4049": {"pro_comp_id": 2297, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_278_lig_smina_out.mol2", "protac_path": "2297_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOC3=CC=C(C4=CN5CCCC5=N4)C=C3CNC(=O)CC3=CC=C(Cl)C(Cl)=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4050": {"pro_comp_id": 2298, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_278_lig_smina_out.mol2", "protac_path": "2298_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOC3=CC=C(C4=CN5CCCC5=N4)C=C3CNC(=O)CC3=CC=C(Cl)C(Cl)=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4051": {"pro_comp_id": 2299, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_278_lig_smina_out.mol2", "protac_path": "2299_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC3=CC=C(C4=CN5CCCC5=N4)C=C3CNC(=O)CC3=CC=C(Cl)C(Cl)=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4052": {"pro_comp_id": 2300, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2300_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(NCCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4053": {"pro_comp_id": 2301, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2301_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(NCCCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4054": {"pro_comp_id": 2302, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2302_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(NCCCCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4055": {"pro_comp_id": 2303, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2303_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(NCCCCCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4056": {"pro_comp_id": 2304, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2304_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(NCCCCCCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4057": {"pro_comp_id": 2305, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2305_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(NCCCCCCCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4058": {"pro_comp_id": 2306, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2306_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4059": {"pro_comp_id": 2307, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2307_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4060": {"pro_comp_id": 2308, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2308_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4061": {"pro_comp_id": 2309, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2309_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4062": {"pro_comp_id": 2310, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2310_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(NCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4063": {"pro_comp_id": 2311, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2311_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4064": {"pro_comp_id": 2312, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2312_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4065": {"pro_comp_id": 2313, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2313_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4066": {"pro_comp_id": 2314, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2314_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4067": {"pro_comp_id": 2315, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2315_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(C4CN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4068": {"pro_comp_id": 2316, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2316_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CC4CN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4069": {"pro_comp_id": 2317, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2317_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4070": {"pro_comp_id": 2318, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2318_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CC4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4071": {"pro_comp_id": 2319, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2319_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(C(=O)N3CCN(C4CN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4072": {"pro_comp_id": 2320, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2320_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(C(=O)N3CCN(CC4CN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4073": {"pro_comp_id": 2321, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2321_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(C(=O)N3CCN(C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4074": {"pro_comp_id": 2322, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2322_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(C(=O)N3CCN(CC4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4075": {"pro_comp_id": 2323, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2323_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCC(N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4076": {"pro_comp_id": 2324, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2324_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCC(CN4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4077": {"pro_comp_id": 2325, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2325_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(C4CC5(C4)CN(C4=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C4)C5)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4078": {"pro_comp_id": 2326, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2326_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CC4CC5(C4)CN(C4=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C4)C5)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4079": {"pro_comp_id": 2327, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2327_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(C4CC5(CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)C4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4080": {"pro_comp_id": 2328, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2328_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CC4CC5(CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)C4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4081": {"pro_comp_id": 2329, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2329_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(C4CCC5(CC4)CCN(C4=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C4)CC5)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4082": {"pro_comp_id": 2330, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2330_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(C4CCC5(CC4)CN(C4=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C4)C5)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4083": {"pro_comp_id": 2331, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2331_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCC4(CC3)CC(NC3=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C3)C4)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 1}, "4084": {"pro_comp_id": 2332, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2332_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCC4(CCC(NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4085": {"pro_comp_id": 2333, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2333_protac.mol2", "smiles": "CC1(C)[C@@H](NC(=O)C2=CC=C(N3CCN(CC4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)C[C@@H]1OC1=CC=C(C#N)C(Cl)=C1", "label": 0}, "4086": {"pro_comp_id": 2334, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2334_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2C[C@H](NC(=O)C3=CC=C(N4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)C2)C=C1Cl", "label": 0}, "4087": {"pro_comp_id": 2335, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2335_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CC4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(F)=C1", "label": 0}, "4088": {"pro_comp_id": 2336, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2336_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CC4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)C(C)(C)[C@H]1OC1=CC=C(C#N)C(C(F)(F)F)=C1", "label": 1}, "4089": {"pro_comp_id": 2337, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_14_lig_smina_out.mol2", "protac_path": "2337_protac.mol2", "smiles": "CC1(C)[C@H](NC(=O)C2=CC=C(N3CCN(CC4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)C(C)(C)[C@H]1OC1=CN=C(C#N)C(C(F)(F)F)=C1", "label": 0}, "4090": {"pro_comp_id": 2338, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2338_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4091": {"pro_comp_id": 2338, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "2338_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4092": {"pro_comp_id": 2338, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2338_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4093": {"pro_comp_id": 2339, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2339_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4094": {"pro_comp_id": 2339, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "2339_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4095": {"pro_comp_id": 2339, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2339_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4096": {"pro_comp_id": 2340, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2340_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4097": {"pro_comp_id": 2340, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "2340_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4098": {"pro_comp_id": 2340, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2340_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4099": {"pro_comp_id": 2341, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2341_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCOC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4100": {"pro_comp_id": 2341, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "2341_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCOC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4101": {"pro_comp_id": 2341, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2341_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCOC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4102": {"pro_comp_id": 2342, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2342_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCOCCOC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4103": {"pro_comp_id": 2342, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "2342_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCOCCOC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4104": {"pro_comp_id": 2342, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2342_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCOCCOC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4105": {"pro_comp_id": 2343, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2343_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCOC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4106": {"pro_comp_id": 2343, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "2343_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCOC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4107": {"pro_comp_id": 2343, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2343_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCOCCOC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4108": {"pro_comp_id": 2344, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2344_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCOCCC(=O)N[C@@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)CC1", "label": 0}, "4109": {"pro_comp_id": 2345, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2345_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCCOCCC(=O)N[C@@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)CC1", "label": 0}, "4110": {"pro_comp_id": 2346, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2346_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCCCCOCCC(=O)N[C@@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)CC1", "label": 0}, "4111": {"pro_comp_id": 2347, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2347_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(CCCCCCCCOCCC(=O)N[C@@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4OC)N=C32)CC1", "label": 0}, "4112": {"pro_comp_id": 2348, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2348_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)CC5)C=C4OC)N=C32)CC1", "label": 0}, "4113": {"pro_comp_id": 2349, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2349_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)CC5)C=C4OC)N=C32)CC1", "label": 0}, "4114": {"pro_comp_id": 2350, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2350_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)CC5)C=C4OC)N=C32)CC1", "label": 1}, "4115": {"pro_comp_id": 2351, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2351_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)CC5)C=C4OC)N=C32)CC1", "label": 1}, "4116": {"pro_comp_id": 2352, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2352_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCC#CC6=CC=C7C(=O)N(C8CCC(=O)NC8=O)CC7=C6)CC5)C=C4OC)N=C32)CC1", "label": 1}, "4117": {"pro_comp_id": 2353, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2353_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCC#CC6=CC=C7C(=O)N(C8CCC(=O)NC8=O)CC7=C6)CC5)C=C4OC)N=C32)CC1", "label": 1}, "4118": {"pro_comp_id": 2354, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2354_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCC#CC6=CC=C7C(=O)N(C8CCC(=O)NC8=O)CC7=C6)CC5)C=C4OC)N=C32)CC1", "label": 1}, "4119": {"pro_comp_id": 2355, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2355_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCC#CC6=CC=C7C(=O)N(C8CCC(=O)NC8=O)CC7=C6)CC5)C=C4OC)N=C32)CC1", "label": 1}, "4120": {"pro_comp_id": 2356, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2356_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCC#CC6=CC=C7CN(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=C4OC)N=C32)CC1", "label": 0}, "4121": {"pro_comp_id": 2357, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2357_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCC#CC6=CC=C7CN(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=C4OC)N=C32)CC1", "label": 1}, "4122": {"pro_comp_id": 2358, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2358_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCC#CC6=CC=C7CN(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=C4OC)N=C32)CC1", "label": 1}, "4123": {"pro_comp_id": 2359, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2359_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCC#CC6=CC=C7CN(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=C4OC)N=C32)CC1", "label": 1}, "4124": {"pro_comp_id": 2360, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2360_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCC#CC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7)CC5)C=C4OC)N=C32)CC1", "label": 0}, "4125": {"pro_comp_id": 2361, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2361_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCC#CC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7)CC5)C=C4OC)N=C32)CC1", "label": 0}, "4126": {"pro_comp_id": 2362, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2362_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCC#CC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7)CC5)C=C4OC)N=C32)CC1", "label": 0}, "4127": {"pro_comp_id": 2363, "tar_path": "TTK_P33981.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "TTK_P33981_279_lig_smina_out.mol2", "protac_path": "2363_protac.mol2", "smiles": "CCC(=O)N[C@H]1CC[C@@H](N2C(=O)C=C(C)C3=CN=C(NC4=CC=C(N5CCN(C(=O)CCCCCCCCCC#CC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7)CC5)C=C4OC)N=C32)CC1", "label": 1}, "4145": {"pro_comp_id": 2381, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "2381_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)NCC3(C)CCC(C4=CC=C(Cl)C=C4)=C(CN4CCN(C5=CC=C(C(=O)NS(=O)(=O)C6=CC=C(N[C@H](CCN7CCOCC7)CSC7=CC=CC=C7)C(S(=O)(=O)C(F)(F)F)=C6)C=C5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4146": {"pro_comp_id": 2382, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "2382_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)NCC3(C)CCC(C4=CC=C(Cl)C=C4)=C(CN4CCN(C5=CC=C(C(=O)NS(=O)(=O)C6=CC=C(N[C@H](CCN7CCOCC7)CSC7=CC=CC=C7)C(S(=O)(=O)C(F)(F)F)=C6)C=C5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4147": {"pro_comp_id": 2383, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "2383_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)NCC3(C)CCC(C4=CC=C(Cl)C=C4)=C(CN4CCN(C5=CC=C(C(=O)NS(=O)(=O)C6=CC=C(N[C@H](CCN7CCOCC7)CSC7=CC=CC=C7)C(S(=O)(=O)C(F)(F)F)=C6)C=C5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4148": {"pro_comp_id": 2384, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "2384_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCC3(C)CCC(C4=CC=C(Cl)C=C4)=C(CN4CCN(C5=CC=C(C(=O)NS(=O)(=O)C6=CC=C(N[C@H](CCN7CCOCC7)CSC7=CC=CC=C7)C(S(=O)(=O)C(F)(F)F)=C6)C=C5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4149": {"pro_comp_id": 2385, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "2385_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NCC3(C)CCC(C4=CC=C(Cl)C=C4)=C(CN4CCN(C5=CC=C(C(=O)NS(=O)(=O)C6=CC=C(N[C@H](CCN7CCOCC7)CSC7=CC=CC=C7)C(S(=O)(=O)C(F)(F)F)=C6)C=C5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4150": {"pro_comp_id": 2386, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "2386_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NCC3(C)CCC(C4=CC=C(Cl)C=C4)=C(CN4CCN(C5=CC=C(C(=O)NS(=O)(=O)C6=CC=C(N[C@H](CCN7CCOCC7)CSC7=CC=CC=C7)C(S(=O)(=O)C(F)(F)F)=C6)C=C5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4151": {"pro_comp_id": 2387, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "2387_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCC3(C)CCC(C4=CC=C(Cl)C=C4)=C(CN4CCN(C5=CC=C(C(=O)NS(=O)(=O)C6=CC=C(N[C@H](CCN7CCOCC7)CSC7=CC=CC=C7)C(S(=O)(=O)C(F)(F)F)=C6)C=C5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4152": {"pro_comp_id": 2388, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "2388_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCC(=O)NCC3(C)CCC(C4=CC=C(Cl)C=C4)=C(CN4CCN(C5=CC=C(C(=O)NS(=O)(=O)C6=CC=C(N[C@H](CCN7CCOCC7)CSC7=CC=CC=C7)C(S(=O)(=O)C(F)(F)F)=C6)C=C5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4153": {"pro_comp_id": 2389, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "2389_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC[C@@]3(C)CCC(C4=CC=C(Cl)C=C4)=C(CN4CCN(C5=CC=C(C(=O)NS(=O)(=O)C6=CC=C(N[C@H](CCN7CCOCC7)CSC7=CC=CC=C7)C(S(=O)(=O)C(F)(F)F)=C6)C=C5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4154": {"pro_comp_id": 2390, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "2390_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC[C@]3(C)CCC(C4=CC=C(Cl)C=C4)=C(CN4CCN(C5=CC=C(C(=O)NS(=O)(=O)C6=CC=C(N[C@H](CCN7CCOCC7)CSC7=CC=CC=C7)C(S(=O)(=O)C(F)(F)F)=C6)C=C5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4155": {"pro_comp_id": 2391, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "2391_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4156": {"pro_comp_id": 2392, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "2392_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4157": {"pro_comp_id": 2393, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "2393_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4158": {"pro_comp_id": 2394, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "2394_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4159": {"pro_comp_id": 2395, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "2395_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4160": {"pro_comp_id": 2396, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_66_lig_smina_out.mol2", "protac_path": "2396_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "4161": {"pro_comp_id": 2396, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "2396_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "4162": {"pro_comp_id": 2396, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "2396_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 0}, "4163": {"pro_comp_id": 2396, "tar_path": "PTK2B_Q14289.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTK2B_Q14289_66_lig_smina_out.mol2", "protac_path": "2396_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "4164": {"pro_comp_id": 2396, "tar_path": "PTK6_Q13882.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTK6_Q13882_66_lig_smina_out.mol2", "protac_path": "2396_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "4165": {"pro_comp_id": 2396, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_66_lig_smina_out.mol2", "protac_path": "2396_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 0}, "4166": {"pro_comp_id": 2396, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FER_P16591_66_lig_smina_out.mol2", "protac_path": "2396_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "4167": {"pro_comp_id": 2396, "tar_path": "RPS6KA1_Q15418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "RPS6KA1_Q15418_66_lig_smina_out.mol2", "protac_path": "2396_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 0}, "4168": {"pro_comp_id": 2397, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "2397_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4169": {"pro_comp_id": 2398, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "2398_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4170": {"pro_comp_id": 2399, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "2399_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4171": {"pro_comp_id": 2400, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "2400_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4172": {"pro_comp_id": 2401, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_66_lig_smina_out.mol2", "protac_path": "2401_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(C(=O)CCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4173": {"pro_comp_id": 2402, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2402_protac.mol2", "smiles": "O=C(/C=C/CN1CCCCC1)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCC1=CN(CCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "4174": {"pro_comp_id": 2403, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2403_protac.mol2", "smiles": "O=C(/C=C/CN1CCCCC1)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCC1=CN(CCCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "4175": {"pro_comp_id": 2404, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2404_protac.mol2", "smiles": "O=C(/C=C/CN1CCCCC1)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCC1=CN(CCCCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "4176": {"pro_comp_id": 2405, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2405_protac.mol2", "smiles": "O=C(/C=C/CN1CCCCC1)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCC1=CN(CCCCCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "4177": {"pro_comp_id": 2406, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2406_protac.mol2", "smiles": "O=C(/C=C/CN1CCCCC1)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCC1=CN(CCCCCCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "4178": {"pro_comp_id": 2407, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2407_protac.mol2", "smiles": "O=C(/C=C/CN1CCCCC1)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCC1=CN(CCOCCOCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "4179": {"pro_comp_id": 2408, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2408_protac.mol2", "smiles": "O=C(/C=C/CN1CCCCC1)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCC1=CN(CCOCCOCCOCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "4180": {"pro_comp_id": 2409, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2409_protac.mol2", "smiles": "O=C(/C=C/CN1CCCCC1)NC1=CC2=C(NC3=CC=C(F)C(Cl)=C3)N=CN=C2C=C1OCC1=CN(CCOCCOCCOCCOCCOCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "4181": {"pro_comp_id": 2410, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2410_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCN3C=C(COC4=CC5=NC=NC(NC6=CC=C(F)C(Cl)=C6)=C5C=C4NC(=O)/C=C/CN4CCCCC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4182": {"pro_comp_id": 2411, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2411_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3C=C(COC4=CC5=NC=NC(NC6=CC=C(F)C(Cl)=C6)=C5C=C4NC(=O)/C=C/CN4CCCCC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4183": {"pro_comp_id": 2412, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2412_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCN3C=C(COC4=CC5=NC=NC(NC6=CC=C(F)C(Cl)=C6)=C5C=C4NC(=O)/C=C/CN4CCCCC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4184": {"pro_comp_id": 2413, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2413_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(COC4=CC5=NC=NC(NC6=CC=C(F)C(Cl)=C6)=C5C=C4NC(=O)/C=C/CN4CCCCC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4185": {"pro_comp_id": 2414, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2414_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCN3C=C(COC4=CC5=NC=NC(NC6=CC=C(F)C(Cl)=C6)=C5C=C4NC(=O)/C=C/CN4CCCCC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4186": {"pro_comp_id": 2415, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2415_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCN3C=C(COC4=CC5=NC=NC(NC6=CC=C(F)C(Cl)=C6)=C5C=C4NC(=O)/C=C/CN4CCCCC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4187": {"pro_comp_id": 2416, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2416_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCN3C=C(COC4=CC5=NC=NC(NC6=CC=C(F)C(Cl)=C6)=C5C=C4NC(=O)/C=C/CN4CCCCC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4188": {"pro_comp_id": 2417, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2417_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCN3C=C(COC4=CC5=NC=NC(NC6=CC=C(F)C(Cl)=C6)=C5C=C4NC(=O)/C=C/CN4CCCCC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4189": {"pro_comp_id": 2418, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_281_lig_smina_out.mol2", "protac_path": "2418_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCN3C=C(CCCCCOC4=CC5=NC=NC(NC6=CC=C(F)C(Cl)=C6)=C5C=C4NC(=O)/C=C/CN4CCCCC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4190": {"pro_comp_id": 2419, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2419_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4191": {"pro_comp_id": 2419, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2419_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4192": {"pro_comp_id": 2419, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2419_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4193": {"pro_comp_id": 2420, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2420_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4194": {"pro_comp_id": 2420, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2420_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4195": {"pro_comp_id": 2420, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2420_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4196": {"pro_comp_id": 2421, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2421_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4197": {"pro_comp_id": 2421, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2421_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4198": {"pro_comp_id": 2421, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2421_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4199": {"pro_comp_id": 2421, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2421_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4200": {"pro_comp_id": 2421, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2421_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4201": {"pro_comp_id": 2421, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2421_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4202": {"pro_comp_id": 2422, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2422_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4203": {"pro_comp_id": 2422, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2422_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4204": {"pro_comp_id": 2422, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2422_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4205": {"pro_comp_id": 2423, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2423_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4206": {"pro_comp_id": 2423, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2423_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4207": {"pro_comp_id": 2423, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2423_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4208": {"pro_comp_id": 2424, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2424_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4209": {"pro_comp_id": 2424, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2424_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4210": {"pro_comp_id": 2424, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2424_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4211": {"pro_comp_id": 2424, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2424_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4212": {"pro_comp_id": 2424, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2424_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4213": {"pro_comp_id": 2424, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2424_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4214": {"pro_comp_id": 2425, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2425_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4215": {"pro_comp_id": 2425, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2425_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4216": {"pro_comp_id": 2425, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2425_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4217": {"pro_comp_id": 2426, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2426_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4218": {"pro_comp_id": 2426, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2426_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4219": {"pro_comp_id": 2426, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2426_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4220": {"pro_comp_id": 2426, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2426_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4221": {"pro_comp_id": 2426, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2426_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4222": {"pro_comp_id": 2426, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2426_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4223": {"pro_comp_id": 2427, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2427_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4224": {"pro_comp_id": 2427, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2427_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4225": {"pro_comp_id": 2427, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2427_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4226": {"pro_comp_id": 2428, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2428_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4227": {"pro_comp_id": 2428, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2428_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4228": {"pro_comp_id": 2428, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2428_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4229": {"pro_comp_id": 2429, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2429_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4230": {"pro_comp_id": 2429, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2429_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4231": {"pro_comp_id": 2429, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2429_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4232": {"pro_comp_id": 2430, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2430_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCN3CCN(CCCC(=O)NC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4233": {"pro_comp_id": 2430, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2430_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCN3CCN(CCCC(=O)NC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4234": {"pro_comp_id": 2430, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2430_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCN3CCN(CCCC(=O)NC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4235": {"pro_comp_id": 2431, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2431_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4236": {"pro_comp_id": 2431, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2431_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4237": {"pro_comp_id": 2431, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2431_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4238": {"pro_comp_id": 2432, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2432_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4239": {"pro_comp_id": 2432, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2432_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4240": {"pro_comp_id": 2432, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2432_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4241": {"pro_comp_id": 2433, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2433_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4242": {"pro_comp_id": 2433, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2433_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4243": {"pro_comp_id": 2433, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2433_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4244": {"pro_comp_id": 2434, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2434_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4245": {"pro_comp_id": 2434, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2434_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4246": {"pro_comp_id": 2434, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2434_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4247": {"pro_comp_id": 2435, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_282_lig_smina_out.mol2", "protac_path": "2435_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC(C5=CC=CS5)=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4248": {"pro_comp_id": 2435, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_282_lig_smina_out.mol2", "protac_path": "2435_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC(C5=CC=CS5)=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4249": {"pro_comp_id": 2435, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_282_lig_smina_out.mol2", "protac_path": "2435_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC(C5=CC=CS5)=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4250": {"pro_comp_id": 2436, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_282_lig_smina_out.mol2", "protac_path": "2436_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC(C5=CC=CS5)=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4251": {"pro_comp_id": 2436, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_282_lig_smina_out.mol2", "protac_path": "2436_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC(C5=CC=CS5)=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4252": {"pro_comp_id": 2436, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_282_lig_smina_out.mol2", "protac_path": "2436_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC(C5=CC=CS5)=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4253": {"pro_comp_id": 2437, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_282_lig_smina_out.mol2", "protac_path": "2437_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NC3=CC=C(C(=O)NC4=CC(C5=CC=CS5)=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4254": {"pro_comp_id": 2437, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_282_lig_smina_out.mol2", "protac_path": "2437_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NC3=CC=C(C(=O)NC4=CC(C5=CC=CS5)=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4255": {"pro_comp_id": 2437, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_282_lig_smina_out.mol2", "protac_path": "2437_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NC3=CC=C(C(=O)NC4=CC(C5=CC=CS5)=CC=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4256": {"pro_comp_id": 2438, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2438_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1OCCCCCCCCCCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C(C)(C)C", "label": 0}, "4257": {"pro_comp_id": 2438, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2438_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1OCCCCCCCCCCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C(C)(C)C", "label": 0}, "4258": {"pro_comp_id": 2438, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2438_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1OCCCCCCCCCCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C(C)(C)C", "label": 0}, "4259": {"pro_comp_id": 2439, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2439_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)=C2)SC=N1", "label": 0}, "4260": {"pro_comp_id": 2439, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2439_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)=C2)SC=N1", "label": 0}, "4261": {"pro_comp_id": 2439, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2439_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)=C2)SC=N1", "label": 0}, "4262": {"pro_comp_id": 2439, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2439_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)=C2)SC=N1", "label": -1}, "4263": {"pro_comp_id": 2439, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2439_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)=C2)SC=N1", "label": -1}, "4264": {"pro_comp_id": 2439, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2439_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC=C4N)C=C3)=C2)SC=N1", "label": -1}, "4265": {"pro_comp_id": 2440, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2440_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1OCCCCNC(=O)CCCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C(C)(C)C", "label": 0}, "4266": {"pro_comp_id": 2440, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2440_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1OCCCCNC(=O)CCCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C(C)(C)C", "label": 0}, "4267": {"pro_comp_id": 2440, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2440_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1OCCCCNC(=O)CCCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C(C)(C)C", "label": 0}, "4268": {"pro_comp_id": 2441, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_86_lig_smina_out.mol2", "protac_path": "2441_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1OCCCCNC(=O)CCCCCCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C(C)(C)C", "label": 0}, "4269": {"pro_comp_id": 2441, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_86_lig_smina_out.mol2", "protac_path": "2441_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1OCCCCNC(=O)CCCCCCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C(C)(C)C", "label": 0}, "4270": {"pro_comp_id": 2441, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "2441_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1OCCCCNC(=O)CCCCCCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC=C2N)C=C1)C(C)(C)C", "label": 0}, "4271": {"pro_comp_id": 2442, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "2442_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)OC3=O)C4=O)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "4272": {"pro_comp_id": 2443, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "2443_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(C(=O)NCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)OC3=O)C4=O)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "4273": {"pro_comp_id": 2444, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "2444_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(C(=O)NCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "4274": {"pro_comp_id": 2445, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "2445_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(C(=O)NCCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "4275": {"pro_comp_id": 2446, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "2446_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(C(=O)NCCCCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "4276": {"pro_comp_id": 2447, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "2447_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(C(=O)NCCOCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "4277": {"pro_comp_id": 2448, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "2448_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(OCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "4278": {"pro_comp_id": 2449, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "2449_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(OCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "4279": {"pro_comp_id": 2450, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "2450_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(OCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "4280": {"pro_comp_id": 2451, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "2451_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "4281": {"pro_comp_id": 2452, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "2452_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(OCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "4282": {"pro_comp_id": 2453, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "2453_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "4283": {"pro_comp_id": 2454, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "2454_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "4284": {"pro_comp_id": 2455, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_283_lig_smina_out.mol2", "protac_path": "2455_protac.mol2", "smiles": "CC(C)C1=C2N=C(NCCCCCCNCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C(NCC3=CC=CC=C3)N2N=C1", "label": -1}, "4285": {"pro_comp_id": 2456, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_283_lig_smina_out.mol2", "protac_path": "2456_protac.mol2", "smiles": "CC(C)C1=C2N=C(NCCCCCCNCCOCCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C(NCC3=CC=CC=C3)N2N=C1", "label": -1}, "4286": {"pro_comp_id": 2457, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_284_lig_smina_out.mol2", "protac_path": "2457_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(CCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C(NCC3=CC=CC=C3N3C=CN=C3)N2N=C1", "label": -1}, "4287": {"pro_comp_id": 2458, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_284_lig_smina_out.mol2", "protac_path": "2458_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(CCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C(NCC3=CC=CC=C3N3C=CN=C3)N2N=C1", "label": -1}, "4288": {"pro_comp_id": 2459, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_285_lig_smina_out.mol2", "protac_path": "2459_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(CCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C(NCC3=CC=CC=C3N(C)C)N2N=C1", "label": -1}, "4289": {"pro_comp_id": 2460, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_285_lig_smina_out.mol2", "protac_path": "2460_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(CCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C(NCC3=CC=CC=C3N(C)C)N2N=C1", "label": -1}, "4290": {"pro_comp_id": 2461, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2461_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(CCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C(NCC3=CC=CC=C3)N2N=C1", "label": -1}, "4291": {"pro_comp_id": 2462, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2462_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(CCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C(NCC3=CC=CC=C3)N2N=C1", "label": -1}, "4292": {"pro_comp_id": 2463, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_283_lig_smina_out.mol2", "protac_path": "2463_protac.mol2", "smiles": "CC(C)C1=C2N=C(NCCCCCCN)C=C(NCC3=CC=CC(CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N2N=C1", "label": -1}, "4293": {"pro_comp_id": 2464, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_283_lig_smina_out.mol2", "protac_path": "2464_protac.mol2", "smiles": "CC(C)C1=C2N=C(NCCCCCCN)C=C(NCC3=CC=C(CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4294": {"pro_comp_id": 2465, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_285_lig_smina_out.mol2", "protac_path": "2465_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3N(C)C)N2N=C1", "label": -1}, "4295": {"pro_comp_id": 2466, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_285_lig_smina_out.mol2", "protac_path": "2466_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC(CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=CC=C3N(C)C)N2N=C1", "label": -1}, "4296": {"pro_comp_id": 2467, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_285_lig_smina_out.mol2", "protac_path": "2467_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3N(C)C)N2N=C1", "label": -1}, "4297": {"pro_comp_id": 2468, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_285_lig_smina_out.mol2", "protac_path": "2468_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC(NC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=CC=C3N(C)C)N2N=C1", "label": -1}, "4298": {"pro_comp_id": 2469, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_285_lig_smina_out.mol2", "protac_path": "2469_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3N(C)C)N2N=C1", "label": -1}, "4299": {"pro_comp_id": 2470, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_285_lig_smina_out.mol2", "protac_path": "2470_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=CC(CCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3N(C)C)N2N=C1", "label": -1}, "4300": {"pro_comp_id": 2471, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_285_lig_smina_out.mol2", "protac_path": "2471_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(CCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3N(C)C)N2N=C1", "label": -1}, "4301": {"pro_comp_id": 2472, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2472_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=CC(NC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N2N=C1", "label": -1}, "4302": {"pro_comp_id": 2473, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2473_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4303": {"pro_comp_id": 2474, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2474_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4304": {"pro_comp_id": 2475, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2475_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4305": {"pro_comp_id": 2476, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2476_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4306": {"pro_comp_id": 2477, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2477_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(CCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4307": {"pro_comp_id": 2478, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2478_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4308": {"pro_comp_id": 2479, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2479_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4309": {"pro_comp_id": 2480, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2480_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)COCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4310": {"pro_comp_id": 2481, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2481_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(CCCOCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4311": {"pro_comp_id": 2482, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2482_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)COCCOCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4312": {"pro_comp_id": 2483, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2483_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCCCCCOC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4313": {"pro_comp_id": 2484, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2484_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCCCCOC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4314": {"pro_comp_id": 2485, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2485_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCCCOC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4315": {"pro_comp_id": 2486, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2486_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCCOC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4316": {"pro_comp_id": 2487, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2487_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCOC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4317": {"pro_comp_id": 2488, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2488_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3)N2N=C1", "label": -1}, "4318": {"pro_comp_id": 2489, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2489_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCN4CCN(CCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N2N=C1", "label": -1}, "4319": {"pro_comp_id": 2490, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2490_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCN4CCN(CCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N2N=C1", "label": -1}, "4320": {"pro_comp_id": 2491, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2491_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCCCN4CCN(CCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N2N=C1", "label": -1}, "4321": {"pro_comp_id": 2492, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2492_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)CCCN4CCN(CCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N2N=C1", "label": -1}, "4322": {"pro_comp_id": 2493, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2493_protac.mol2", "smiles": "CC(C)C1=C2N=C(OC3CCN(C)CC3)N=C(NCC3=CC=C(NC(=O)N4CCN(CCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N2N=C1", "label": -1}, "4323": {"pro_comp_id": 2494, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK9_P50750_286_lig_smina_out.mol2", "protac_path": "2494_protac.mol2", "smiles": "CC[C@@H](CO)NC1=NC2=C(C(C)C)C=NN2C(NCC2=CC=C(NC(=O)N3CCN(CCCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=C1", "label": -1}, "4324": {"pro_comp_id": 2495, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2495_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(NCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)CC2)C=C1Cl", "label": 1}, "4325": {"pro_comp_id": 2496, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2496_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(NCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)CC2)C=C1Cl", "label": 1}, "4326": {"pro_comp_id": 2497, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2497_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(NCCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)CC2)C=C1Cl", "label": 1}, "4327": {"pro_comp_id": 2498, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2498_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(NCCCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)CC2)C=C1Cl", "label": 1}, "4328": {"pro_comp_id": 2499, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2499_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(NCCCCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)CC2)C=C1Cl", "label": 1}, "4329": {"pro_comp_id": 2500, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2500_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(NCCCCCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)CC2)C=C1Cl", "label": 1}, "4330": {"pro_comp_id": 2501, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2501_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(NCCCCCCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)CC2)C=C1Cl", "label": 1}, "4331": {"pro_comp_id": 2502, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2502_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(NCCCCCCCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)CC2)C=C1Cl", "label": 0}, "4332": {"pro_comp_id": 2503, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2503_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(NCCCCCCCCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)CC2)C=C1Cl", "label": 0}, "4333": {"pro_comp_id": 2504, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2504_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCN(CCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)C=C1Cl", "label": 0}, "4334": {"pro_comp_id": 2505, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2505_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCN(CCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)C=C1Cl", "label": 1}, "4335": {"pro_comp_id": 2506, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2506_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCN(CCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)C=C1Cl", "label": 0}, "4336": {"pro_comp_id": 2507, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2507_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCN(CCCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)C=C1Cl", "label": 1}, "4337": {"pro_comp_id": 2508, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2508_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CC2)C=C1Cl", "label": 1}, "4338": {"pro_comp_id": 2508, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2508_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CC2)C=C1Cl", "label": -1}, "4339": {"pro_comp_id": 2509, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2509_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCN(C5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CC2)C=C1Cl", "label": 1}, "4340": {"pro_comp_id": 2510, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2510_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCC(N5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CC2)C=C1Cl", "label": -1}, "4341": {"pro_comp_id": 2510, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2510_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCC(N5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CC2)C=C1Cl", "label": 1}, "4342": {"pro_comp_id": 2511, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2511_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCN(CC5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)CC4)C=C3)CC2)C=C1Cl", "label": -1}, "4343": {"pro_comp_id": 2511, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2511_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCN(CC5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)CC4)C=C3)CC2)C=C1Cl", "label": 1}, "4344": {"pro_comp_id": 2512, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_287_lig_smina_out.mol2", "protac_path": "2512_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)CC4)C=C3)CC2)C=C1Cl", "label": 0}, "4345": {"pro_comp_id": 2513, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_288_lig_smina_out.mol2", "protac_path": "2513_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCC(N5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)C2)C=C1Cl", "label": 0}, "4346": {"pro_comp_id": 2514, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_289_lig_smina_out.mol2", "protac_path": "2514_protac.mol2", "smiles": "N#CC1=CC=C(O[C@@H]2CCC[C@@H](NC(=O)C3=CC=C(N4CCC(N5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CC2)C=C1Cl", "label": 0}, "4347": {"pro_comp_id": 2515, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_290_lig_smina_out.mol2", "protac_path": "2515_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CCC[C@@H](NC(=O)C3=CC=C(N4CCC(N5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CCC2)C=C1Cl", "label": 0}, "4348": {"pro_comp_id": 2516, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_291_lig_smina_out.mol2", "protac_path": "2516_protac.mol2", "smiles": "N#CC1=CC=C(OC2CCN(C(=O)C3=CC=C(N4CCC(N5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CC2)C=C1Cl", "label": 0}, "4349": {"pro_comp_id": 2517, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_292_lig_smina_out.mol2", "protac_path": "2517_protac.mol2", "smiles": "N#CC1=CC=C(OC2CCCN(C(=O)C3=CC=C(N4CCC(N5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CC2)C=C1Cl", "label": 0}, "4350": {"pro_comp_id": 2518, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_293_lig_smina_out.mol2", "protac_path": "2518_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCC(N5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CC2)C=C1Cl", "label": 0}, "4351": {"pro_comp_id": 2519, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2519_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CCC(N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)CC1", "label": 1}, "4352": {"pro_comp_id": 2519, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2519_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CCC(N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)CC1", "label": 1}, "4353": {"pro_comp_id": 2520, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_295_lig_smina_out.mol2", "protac_path": "2520_protac.mol2", "smiles": "CCN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CCC(N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)CC1", "label": 1}, "4354": {"pro_comp_id": 2521, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_296_lig_smina_out.mol2", "protac_path": "2521_protac.mol2", "smiles": "CCCN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CCC(N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)CC1", "label": 1}, "4355": {"pro_comp_id": 2522, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2522_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CCN(CC4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)CC1", "label": 1}, "4356": {"pro_comp_id": 2523, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2523_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CCC(CN4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)CC1", "label": 1}, "4357": {"pro_comp_id": 2524, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2524_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CCN(C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)CC1", "label": 1}, "4358": {"pro_comp_id": 2524, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2524_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CCN(C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)CC1", "label": 1}, "4359": {"pro_comp_id": 2525, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2525_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CCN(CC4CN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C4)CC3)C=C2)CC1", "label": 1}, "4360": {"pro_comp_id": 2525, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2525_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CCN(CC4CN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C4)CC3)C=C2)CC1", "label": 1}, "4361": {"pro_comp_id": 2526, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2526_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CCN(C4CN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C4)CC3)C=C2)CC1", "label": 1}, "4362": {"pro_comp_id": 2526, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2526_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CCN(C4CN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C4)CC3)C=C2)CC1", "label": 1}, "4363": {"pro_comp_id": 2527, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2527_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CC(CN4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C3)C=C2)CC1", "label": 1}, "4364": {"pro_comp_id": 2527, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2527_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CC(CN4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C3)C=C2)CC1", "label": 1}, "4365": {"pro_comp_id": 2528, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2528_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CC(N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C3)C=C2)CC1", "label": 1}, "4366": {"pro_comp_id": 2528, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_294_lig_smina_out.mol2", "protac_path": "2528_protac.mol2", "smiles": "CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CC(N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C3)C=C2)CC1", "label": 0}, "4367": {"pro_comp_id": 2529, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_13_lig_smina_out.mol2", "protac_path": "2529_protac.mol2", "smiles": "CC(O)(CS(=O)(=O)C1=CC=C(N2CCN(C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)C=C1)C(=O)NC1=CC=C(C#N)C(C(F)(F)F)=C1", "label": 0}, "4368": {"pro_comp_id": 2530, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "2530_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)N2CCN(C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)C(F)=C1", "label": 0}, "4369": {"pro_comp_id": 2531, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_12_lig_smina_out.mol2", "protac_path": "2531_protac.mol2", "smiles": "N#CC1=NC=C(N2C(=O)C3(CCC3)N(C3=CC=C(C(=O)N4CCN(C5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C(F)=C3)C2=S)C=C1C(F)(F)F", "label": 0}, "4370": {"pro_comp_id": 2532, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2532_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCN(C3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 0}, "4371": {"pro_comp_id": 2533, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2533_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCN(CC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 0}, "4372": {"pro_comp_id": 2534, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2534_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCN(CC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 0}, "4373": {"pro_comp_id": 2535, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2535_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCN(CC(=O)NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 0}, "4374": {"pro_comp_id": 2536, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2536_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 0}, "4375": {"pro_comp_id": 2537, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2537_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(CC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 0}, "4376": {"pro_comp_id": 2538, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2538_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(CC(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 0}, "4377": {"pro_comp_id": 2539, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_270_lig_smina_out.mol2", "protac_path": "2539_protac.mol2", "smiles": "CCC1=CC2=C(C=C1N1CCC(N3CCN(CC(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)C1=C(C2=O)C2=CC=C(C#N)C=C2[NH]1", "label": 0}, "4378": {"pro_comp_id": 2540, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "2540_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCC(=O)N4CCN(C(=O)C5CCN(C6=CC=C(NC(=O)C7=CN=C(OC8=CC=CC=C8)N=C7)C=C6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "4379": {"pro_comp_id": 2541, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "2541_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCC(=O)N4CCN(C(=O)C5CCN(C6=CC=C(NC(=O)C7=CN=C(OC8=CC=CC=C8)N=C7)C=C6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "4380": {"pro_comp_id": 2542, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "2542_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCC(=O)N4CCN(C(=O)C5CCN(C6=CC=C(NC(=O)C7=CN=C(OC8=CC=CC=C8)N=C7)C=C6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "4381": {"pro_comp_id": 2543, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "2543_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCC(=O)N4CCN(C(=O)C5CCN(C6=CC=C(NC(=O)C7=CN=C(OC8=CC=CC=C8)N=C7)C=C6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "4382": {"pro_comp_id": 2544, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "2544_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)C5CCN(C6=CC=C(NC(=O)C7=CN=C(OC8=CC=CC=C8)N=C7)C=C6)CC5)CC4)=C3C2=O)C(=O)N1", "label": 1}, "4383": {"pro_comp_id": 2544, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "2544_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)C5CCN(C6=CC=C(NC(=O)C7=CN=C(OC8=CC=CC=C8)N=C7)C=C6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "4384": {"pro_comp_id": 2544, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "2544_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)C5CCN(C6=CC=C(NC(=O)C7=CN=C(OC8=CC=CC=C8)N=C7)C=C6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "4385": {"pro_comp_id": 2545, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "2545_protac.mol2", "smiles": "CN1C(=O)CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)C5CCN(C6=CC=C(NC(=O)C7=CN=C(OC8=CC=CC=C8)N=C7)C=C6)CC5)CC4)=C3C2=O)C1=O", "label": 0}, "4386": {"pro_comp_id": 2546, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "2546_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCNC(=O)C4CCN(C5=CC=C(NC(=O)C6=CN=C(OC7=CC=CC=C7)N=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "4387": {"pro_comp_id": 2547, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "2547_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)C3CCN(C4=CC=C(NC(=O)C5=CN=C(OC6=CC=CC=C6)N=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4388": {"pro_comp_id": 2548, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2548_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4389": {"pro_comp_id": 2548, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2548_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4390": {"pro_comp_id": 2548, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2548_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4391": {"pro_comp_id": 2549, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2549_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4392": {"pro_comp_id": 2549, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2549_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4393": {"pro_comp_id": 2549, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2549_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4394": {"pro_comp_id": 2550, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2550_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4395": {"pro_comp_id": 2550, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2550_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4396": {"pro_comp_id": 2550, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2550_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4397": {"pro_comp_id": 2551, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2551_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4398": {"pro_comp_id": 2551, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2551_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4399": {"pro_comp_id": 2551, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2551_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4400": {"pro_comp_id": 2552, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2552_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4401": {"pro_comp_id": 2552, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2552_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4402": {"pro_comp_id": 2552, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2552_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4403": {"pro_comp_id": 2553, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2553_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4404": {"pro_comp_id": 2553, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2553_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4405": {"pro_comp_id": 2553, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2553_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4406": {"pro_comp_id": 2554, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2554_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4407": {"pro_comp_id": 2554, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2554_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4408": {"pro_comp_id": 2554, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2554_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4409": {"pro_comp_id": 2555, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2555_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4410": {"pro_comp_id": 2555, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2555_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4411": {"pro_comp_id": 2555, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2555_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4412": {"pro_comp_id": 2556, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2556_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4413": {"pro_comp_id": 2556, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2556_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4414": {"pro_comp_id": 2556, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2556_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4415": {"pro_comp_id": 2557, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2557_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4416": {"pro_comp_id": 2557, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2557_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4417": {"pro_comp_id": 2557, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2557_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4418": {"pro_comp_id": 2558, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2558_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4419": {"pro_comp_id": 2558, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2558_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4420": {"pro_comp_id": 2558, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2558_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCNC[C@@H](C(=O)N3CCN(C4=NC=NC5=C4[C@H](C)C[C@H]5O)CC3)C3=CC=C(Cl)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "4421": {"pro_comp_id": 2559, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2559_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4422": {"pro_comp_id": 2559, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2559_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4423": {"pro_comp_id": 2559, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2559_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4424": {"pro_comp_id": 2560, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2560_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4425": {"pro_comp_id": 2560, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2560_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4426": {"pro_comp_id": 2560, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2560_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4427": {"pro_comp_id": 2561, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2561_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4428": {"pro_comp_id": 2561, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2561_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4429": {"pro_comp_id": 2561, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2561_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4430": {"pro_comp_id": 2562, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2562_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4431": {"pro_comp_id": 2562, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2562_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4432": {"pro_comp_id": 2562, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2562_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4433": {"pro_comp_id": 2563, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2563_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4434": {"pro_comp_id": 2563, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2563_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4435": {"pro_comp_id": 2563, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2563_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4436": {"pro_comp_id": 2564, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2564_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4437": {"pro_comp_id": 2564, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2564_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4438": {"pro_comp_id": 2564, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2564_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4439": {"pro_comp_id": 2565, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2565_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4440": {"pro_comp_id": 2565, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2565_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4441": {"pro_comp_id": 2565, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2565_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4442": {"pro_comp_id": 2566, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2566_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4443": {"pro_comp_id": 2566, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2566_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4444": {"pro_comp_id": 2566, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2566_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4445": {"pro_comp_id": 2567, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2567_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4446": {"pro_comp_id": 2567, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2567_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4447": {"pro_comp_id": 2567, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2567_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4448": {"pro_comp_id": 2568, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2568_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4449": {"pro_comp_id": 2568, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2568_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4450": {"pro_comp_id": 2568, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2568_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4451": {"pro_comp_id": 2569, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2569_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4452": {"pro_comp_id": 2569, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2569_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4453": {"pro_comp_id": 2569, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2569_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4454": {"pro_comp_id": 2570, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2570_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": 1}, "4455": {"pro_comp_id": 2570, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2570_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": 1}, "4456": {"pro_comp_id": 2570, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2570_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": 1}, "4457": {"pro_comp_id": 2571, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2571_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCNC(=O)CCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4458": {"pro_comp_id": 2571, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2571_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCNC(=O)CCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4459": {"pro_comp_id": 2571, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2571_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCNC(=O)CCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4460": {"pro_comp_id": 2572, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2572_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCCC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4461": {"pro_comp_id": 2572, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2572_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCCC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4462": {"pro_comp_id": 2572, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2572_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCCC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4463": {"pro_comp_id": 2573, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2573_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4464": {"pro_comp_id": 2573, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2573_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4465": {"pro_comp_id": 2573, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2573_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4466": {"pro_comp_id": 2574, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AKT1_P31749_104_lig_smina_out.mol2", "protac_path": "2574_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4467": {"pro_comp_id": 2574, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AKT2_P31751_104_lig_smina_out.mol2", "protac_path": "2574_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4468": {"pro_comp_id": 2574, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_104_lig_smina_out.mol2", "protac_path": "2574_protac.mol2", "smiles": "C[C@@H]1C[C@@H](O)C2=NC=NC(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=CC=C(Cl)C=C4)CC3)=C21", "label": -1}, "4469": {"pro_comp_id": 2575, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2575_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4470": {"pro_comp_id": 2575, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2575_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4471": {"pro_comp_id": 2575, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2575_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4472": {"pro_comp_id": 2576, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2576_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4473": {"pro_comp_id": 2576, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2576_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4474": {"pro_comp_id": 2576, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2576_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4475": {"pro_comp_id": 2577, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2577_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4476": {"pro_comp_id": 2577, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2577_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4477": {"pro_comp_id": 2577, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2577_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4478": {"pro_comp_id": 2578, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2578_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4479": {"pro_comp_id": 2578, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2578_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4480": {"pro_comp_id": 2578, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2578_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4481": {"pro_comp_id": 2579, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2579_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4482": {"pro_comp_id": 2579, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2579_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4483": {"pro_comp_id": 2579, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2579_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4484": {"pro_comp_id": 2580, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2580_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4485": {"pro_comp_id": 2580, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2580_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4486": {"pro_comp_id": 2580, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2580_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4487": {"pro_comp_id": 2581, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2581_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4488": {"pro_comp_id": 2581, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2581_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4489": {"pro_comp_id": 2581, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2581_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4490": {"pro_comp_id": 2582, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2582_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4491": {"pro_comp_id": 2582, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2582_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4492": {"pro_comp_id": 2582, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2582_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4493": {"pro_comp_id": 2583, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2583_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4494": {"pro_comp_id": 2583, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2583_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4495": {"pro_comp_id": 2583, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2583_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4496": {"pro_comp_id": 2584, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2584_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4497": {"pro_comp_id": 2584, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2584_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4498": {"pro_comp_id": 2584, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2584_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4499": {"pro_comp_id": 2585, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2585_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4500": {"pro_comp_id": 2585, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2585_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4501": {"pro_comp_id": 2585, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2585_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4502": {"pro_comp_id": 2586, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2586_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4503": {"pro_comp_id": 2586, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2586_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4504": {"pro_comp_id": 2586, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2586_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4505": {"pro_comp_id": 2587, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2587_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4506": {"pro_comp_id": 2587, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2587_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4507": {"pro_comp_id": 2587, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2587_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4508": {"pro_comp_id": 2588, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2588_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4509": {"pro_comp_id": 2588, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2588_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4510": {"pro_comp_id": 2588, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2588_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4511": {"pro_comp_id": 2589, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2589_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4512": {"pro_comp_id": 2589, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2589_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4513": {"pro_comp_id": 2589, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2589_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4514": {"pro_comp_id": 2590, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2590_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4515": {"pro_comp_id": 2590, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2590_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4516": {"pro_comp_id": 2590, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2590_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4517": {"pro_comp_id": 2591, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2591_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4518": {"pro_comp_id": 2591, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2591_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4519": {"pro_comp_id": 2591, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2591_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4520": {"pro_comp_id": 2592, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2592_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4521": {"pro_comp_id": 2592, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2592_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4522": {"pro_comp_id": 2592, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2592_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C21", "label": -1}, "4523": {"pro_comp_id": 2593, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2593_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4524": {"pro_comp_id": 2593, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2593_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4525": {"pro_comp_id": 2593, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2593_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4526": {"pro_comp_id": 2594, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2594_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4527": {"pro_comp_id": 2594, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2594_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4528": {"pro_comp_id": 2594, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2594_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4529": {"pro_comp_id": 2595, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2595_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4530": {"pro_comp_id": 2595, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2595_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4531": {"pro_comp_id": 2595, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2595_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4532": {"pro_comp_id": 2596, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2596_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4533": {"pro_comp_id": 2596, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2596_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4534": {"pro_comp_id": 2596, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2596_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4535": {"pro_comp_id": 2597, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2597_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4536": {"pro_comp_id": 2597, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2597_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4537": {"pro_comp_id": 2597, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2597_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4538": {"pro_comp_id": 2598, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2598_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4539": {"pro_comp_id": 2598, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2598_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4540": {"pro_comp_id": 2598, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2598_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4541": {"pro_comp_id": 2599, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2599_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4542": {"pro_comp_id": 2599, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2599_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4543": {"pro_comp_id": 2599, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2599_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4544": {"pro_comp_id": 2600, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2600_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4545": {"pro_comp_id": 2600, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2600_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4546": {"pro_comp_id": 2600, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2600_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4547": {"pro_comp_id": 2601, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2601_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4548": {"pro_comp_id": 2601, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2601_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4549": {"pro_comp_id": 2601, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2601_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4550": {"pro_comp_id": 2602, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2602_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4551": {"pro_comp_id": 2602, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2602_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4552": {"pro_comp_id": 2602, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2602_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4553": {"pro_comp_id": 2603, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2603_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4554": {"pro_comp_id": 2603, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2603_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4555": {"pro_comp_id": 2603, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2603_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4556": {"pro_comp_id": 2604, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_297_lig_smina_out.mol2", "protac_path": "2604_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4557": {"pro_comp_id": 2604, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_297_lig_smina_out.mol2", "protac_path": "2604_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4558": {"pro_comp_id": 2604, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_297_lig_smina_out.mol2", "protac_path": "2604_protac.mol2", "smiles": "CCN1C(C2=NON=C2N)=NC2=C(C#CC(C)(C)O)N=CC(OCCCNCCCC(=O)NCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C21", "label": -1}, "4559": {"pro_comp_id": 2605, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2605_protac.mol2", "smiles": "COC1=CC(N(C)CCN(C)C)=C(NC(=O)/C=C/CN(C)CCN(C)C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": 0}, "4560": {"pro_comp_id": 2605, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2605_protac.mol2", "smiles": "COC1=CC(N(C)CCN(C)C)=C(NC(=O)/C=C/CN(C)CCN(C)C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": -1}, "4561": {"pro_comp_id": 2606, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2606_protac.mol2", "smiles": "COC1=CC(N(C)CCN(C)C)=C(NC(=O)/C=C/CN(C)CCN(C)C(=O)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": 0}, "4562": {"pro_comp_id": 2606, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2606_protac.mol2", "smiles": "COC1=CC(N(C)CCN(C)C)=C(NC(=O)/C=C/CN(C)CCN(C)C(=O)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": 0}, "4563": {"pro_comp_id": 2607, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2607_protac.mol2", "smiles": "COC1=CC(N(C)CCN(C)C)=C(NC(=O)/C=C/CN(C)CCN(C)C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": 0}, "4564": {"pro_comp_id": 2607, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2607_protac.mol2", "smiles": "COC1=CC(N(C)CCN(C)C)=C(NC(=O)/C=C/CN(C)CCN(C)C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": 0}, "4565": {"pro_comp_id": 2608, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2608_protac.mol2", "smiles": "COC1=CC(N(C)CCN(C)C)=C(NC(=O)/C=C/CN(C)CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": 0}, "4566": {"pro_comp_id": 2608, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2608_protac.mol2", "smiles": "COC1=CC(N(C)CCN(C)C)=C(NC(=O)/C=C/CN(C)CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": 0}, "4567": {"pro_comp_id": 2609, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2609_protac.mol2", "smiles": "COC1=CC(N(C)CCN(C)C)=C(NC(=O)/C=C/CN(C)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": 0}, "4568": {"pro_comp_id": 2609, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2609_protac.mol2", "smiles": "COC1=CC(N(C)CCN(C)C)=C(NC(=O)/C=C/CN(C)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": 0}, "4569": {"pro_comp_id": 2610, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2610_protac.mol2", "smiles": "C=CC(=O)NC1=CC(NC2=NC=CC(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(CCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCN(C)C", "label": 0}, "4570": {"pro_comp_id": 2610, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2610_protac.mol2", "smiles": "C=CC(=O)NC1=CC(NC2=NC=CC(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(CCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCN(C)C", "label": 0}, "4571": {"pro_comp_id": 2611, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2611_protac.mol2", "smiles": "C=CC(=O)NC1=CC(NC2=NC=CC(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(CCCCCCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCN(C)C", "label": 0}, "4572": {"pro_comp_id": 2611, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2611_protac.mol2", "smiles": "C=CC(=O)NC1=CC(NC2=NC=CC(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(CCCCCCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCN(C)C", "label": 0}, "4573": {"pro_comp_id": 2612, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2612_protac.mol2", "smiles": "C=CC(=O)NC1=CC(NC2=NC=CC(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(CCCCCCC(=O)NCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCN(C)C", "label": 0}, "4574": {"pro_comp_id": 2612, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2612_protac.mol2", "smiles": "C=CC(=O)NC1=CC(NC2=NC=CC(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(CCCCCCC(=O)NCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)CCN(C)C", "label": 0}, "4575": {"pro_comp_id": 2613, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2613_protac.mol2", "smiles": "C=CC(=O)NC1=CC(NC2=NC=CC(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(C)CCN(C)CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 0}, "4576": {"pro_comp_id": 2613, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2613_protac.mol2", "smiles": "C=CC(=O)NC1=CC(NC2=NC=CC(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(C)CCN(C)CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": 0}, "4577": {"pro_comp_id": 2614, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2614_protac.mol2", "smiles": "C=CC(=O)NC1=CC(NC2=NC=CC(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(C)CCN(C)CC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "4578": {"pro_comp_id": 2614, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2614_protac.mol2", "smiles": "C=CC(=O)NC1=CC(NC2=NC=CC(C3=CN(C)C4=CC=CC=C34)=N2)=C(OC)C=C1N(C)CCN(C)CC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "4579": {"pro_comp_id": 2615, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2615_protac.mol2", "smiles": "COC1=CC(N2CCN(CC(=O)NCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=C(NC(=O)/C(C#N)=C/C2CC2)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": -1}, "4580": {"pro_comp_id": 2615, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2615_protac.mol2", "smiles": "COC1=CC(N2CCN(CC(=O)NCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=C(NC(=O)/C(C#N)=C/C2CC2)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": -1}, "4581": {"pro_comp_id": 2616, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2616_protac.mol2", "smiles": "COC1=CC(N2CCN(CC(=O)NCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=C(NC(=O)/C(C#N)=C/C2=CC=NC=C2)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": -1}, "4582": {"pro_comp_id": 2616, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2616_protac.mol2", "smiles": "COC1=CC(N2CCN(CC(=O)NCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=C(NC(=O)/C(C#N)=C/C2=CC=NC=C2)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": -1}, "4583": {"pro_comp_id": 2617, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2617_protac.mol2", "smiles": "COC1=CC(N2CCN(C)CC2)=C(NC(=O)/C(C#N)=C/C(C)(C)NC(=O)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": -1}, "4584": {"pro_comp_id": 2617, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2617_protac.mol2", "smiles": "COC1=CC(N2CCN(C)CC2)=C(NC(=O)/C(C#N)=C/C(C)(C)NC(=O)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": -1}, "4585": {"pro_comp_id": 2618, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2618_protac.mol2", "smiles": "COC1=CC(N(C)CCN(C)C)=C(NC(=O)/C(C#N)=C/C(C)(C)NC(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": 0}, "4586": {"pro_comp_id": 2618, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_133_lig_smina_out.mol2", "protac_path": "2618_protac.mol2", "smiles": "COC1=CC(N(C)CCN(C)C)=C(NC(=O)/C(C#N)=C/C(C)(C)NC(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1NC1=NC=CC(C2=CN(C)C3=CC=CC=C23)=N1", "label": 0}, "4587": {"pro_comp_id": 2619, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_298_lig_smina_out.mol2", "protac_path": "2619_protac.mol2", "smiles": "C=CC(=O)N1CC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 0}, "4588": {"pro_comp_id": 2619, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_298_lig_smina_out.mol2", "protac_path": "2619_protac.mol2", "smiles": "C=CC(=O)N1CC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 1}, "4589": {"pro_comp_id": 2620, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_299_lig_smina_out.mol2", "protac_path": "2620_protac.mol2", "smiles": "C=CC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 0}, "4590": {"pro_comp_id": 2620, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_299_lig_smina_out.mol2", "protac_path": "2620_protac.mol2", "smiles": "C=CC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 1}, "4591": {"pro_comp_id": 2621, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_299_lig_smina_out.mol2", "protac_path": "2621_protac.mol2", "smiles": "C=CC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 0}, "4592": {"pro_comp_id": 2621, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_299_lig_smina_out.mol2", "protac_path": "2621_protac.mol2", "smiles": "C=CC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 1}, "4593": {"pro_comp_id": 2622, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_299_lig_smina_out.mol2", "protac_path": "2622_protac.mol2", "smiles": "C=CC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CC(=O)NCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 0}, "4594": {"pro_comp_id": 2622, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_299_lig_smina_out.mol2", "protac_path": "2622_protac.mol2", "smiles": "C=CC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CC(=O)NCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 1}, "4595": {"pro_comp_id": 2623, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_299_lig_smina_out.mol2", "protac_path": "2623_protac.mol2", "smiles": "C=CC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CC(=O)NCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 0}, "4596": {"pro_comp_id": 2623, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_299_lig_smina_out.mol2", "protac_path": "2623_protac.mol2", "smiles": "C=CC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CC(=O)NCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 1}, "4597": {"pro_comp_id": 2624, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_299_lig_smina_out.mol2", "protac_path": "2624_protac.mol2", "smiles": "C=CC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 0}, "4598": {"pro_comp_id": 2624, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_P00533_299_lig_smina_out.mol2", "protac_path": "2624_protac.mol2", "smiles": "C=CC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 1}, "4599": {"pro_comp_id": 2625, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_P00533_299_lig_smina_out.mol2", "protac_path": "2625_protac.mol2", "smiles": "C=CC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 1}, "4600": {"pro_comp_id": 2625, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_P00533_299_lig_smina_out.mol2", "protac_path": "2625_protac.mol2", "smiles": "C=CC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 1}, "4601": {"pro_comp_id": 2626, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_P00533_300_lig_smina_out.mol2", "protac_path": "2626_protac.mol2", "smiles": "CCC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 0}, "4602": {"pro_comp_id": 2626, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_P00533_300_lig_smina_out.mol2", "protac_path": "2626_protac.mol2", "smiles": "CCC(=O)N1CCC[C@H](N2C(NC3=CC=CC=C3)=NC3=CN=C(NC4=CC=C(N5CCN(CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)N=C32)C1", "label": 1}, "4603": {"pro_comp_id": 2627, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2627_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4604": {"pro_comp_id": 2628, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2628_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4605": {"pro_comp_id": 2629, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2629_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4606": {"pro_comp_id": 2630, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2630_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 1}, "4607": {"pro_comp_id": 2630, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2630_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 1}, "4608": {"pro_comp_id": 2631, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2631_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4609": {"pro_comp_id": 2632, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2632_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4610": {"pro_comp_id": 2633, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2633_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCCCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4611": {"pro_comp_id": 2634, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2634_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4612": {"pro_comp_id": 2635, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2635_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4613": {"pro_comp_id": 2636, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2636_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4614": {"pro_comp_id": 2637, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2637_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCC(=O)NCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4615": {"pro_comp_id": 2638, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2638_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCCC(=O)NCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4616": {"pro_comp_id": 2639, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2639_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CCCCC(=O)NCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4617": {"pro_comp_id": 2640, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2640_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CC5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4618": {"pro_comp_id": 2641, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2641_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CC5CCN(CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4619": {"pro_comp_id": 2642, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_301_lig_smina_out.mol2", "protac_path": "2642_protac.mol2", "smiles": "CC1=CC(CN2C(N3CC4(CNC4)C3)=NC3=C(N4CCN(CC5CCN(CCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)CC4)C=C(Cl)C=C32)=CC(C)=C1F", "label": 0}, "4620": {"pro_comp_id": 2643, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2643_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4621": {"pro_comp_id": 2643, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2643_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4622": {"pro_comp_id": 2643, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2643_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4623": {"pro_comp_id": 2644, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2644_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4624": {"pro_comp_id": 2644, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2644_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4625": {"pro_comp_id": 2644, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2644_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4626": {"pro_comp_id": 2645, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2645_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4627": {"pro_comp_id": 2645, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2645_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4628": {"pro_comp_id": 2645, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2645_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4629": {"pro_comp_id": 2646, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2646_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4630": {"pro_comp_id": 2646, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2646_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4631": {"pro_comp_id": 2646, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2646_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4632": {"pro_comp_id": 2647, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2647_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4633": {"pro_comp_id": 2647, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2647_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4634": {"pro_comp_id": 2647, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2647_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCCCCCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C1=O", "label": -1}, "4635": {"pro_comp_id": 2648, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2648_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4636": {"pro_comp_id": 2648, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2648_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4637": {"pro_comp_id": 2648, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2648_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4638": {"pro_comp_id": 2649, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2649_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4639": {"pro_comp_id": 2649, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2649_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4640": {"pro_comp_id": 2649, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2649_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4641": {"pro_comp_id": 2650, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2650_protac.mol2", "smiles": "CN1C=C(C2=CC=CC(C(C)(C)O)=C2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4642": {"pro_comp_id": 2650, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2650_protac.mol2", "smiles": "CN1C=C(C2=CC=CC(C(C)(C)O)=C2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4643": {"pro_comp_id": 2650, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2650_protac.mol2", "smiles": "CN1C=C(C2=CC=CC(C(C)(C)O)=C2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4644": {"pro_comp_id": 2651, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2651_protac.mol2", "smiles": "CC(C)OC1=CC=CC=C1C1=CN(C)C(=O)C2=C1C=C(C(=O)NCC1=CC=C(C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)[NH]2", "label": -1}, "4645": {"pro_comp_id": 2651, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2651_protac.mol2", "smiles": "CC(C)OC1=CC=CC=C1C1=CN(C)C(=O)C2=C1C=C(C(=O)NCC1=CC=C(C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)[NH]2", "label": -1}, "4646": {"pro_comp_id": 2651, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2651_protac.mol2", "smiles": "CC(C)OC1=CC=CC=C1C1=CN(C)C(=O)C2=C1C=C(C(=O)NCC1=CC=C(C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)[NH]2", "label": -1}, "4647": {"pro_comp_id": 2652, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2652_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2CC2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4648": {"pro_comp_id": 2652, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2652_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2CC2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4649": {"pro_comp_id": 2652, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2652_protac.mol2", "smiles": "CN1C=C(C2=CC=CC=C2OC2CC2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4650": {"pro_comp_id": 2653, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2653_protac.mol2", "smiles": "C=C(C)C1=CC=C(OC(C)C)C(C2=CN(C)C(=O)C3=C2C=C(C(=O)NCC2=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C2)[NH]3)=C1", "label": -1}, "4651": {"pro_comp_id": 2653, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2653_protac.mol2", "smiles": "C=C(C)C1=CC=C(OC(C)C)C(C2=CN(C)C(=O)C3=C2C=C(C(=O)NCC2=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C2)[NH]3)=C1", "label": -1}, "4652": {"pro_comp_id": 2653, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2653_protac.mol2", "smiles": "C=C(C)C1=CC=C(OC(C)C)C(C2=CN(C)C(=O)C3=C2C=C(C(=O)NCC2=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C2)[NH]3)=C1", "label": -1}, "4653": {"pro_comp_id": 2654, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2654_protac.mol2", "smiles": "C=C(C)C1=CC=C(OC2=CC=CC=C2)C(C2=CN(C)C(=O)C3=C2C=C(C(=O)NCC2=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C2)[NH]3)=C1", "label": -1}, "4654": {"pro_comp_id": 2654, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2654_protac.mol2", "smiles": "C=C(C)C1=CC=C(OC2=CC=CC=C2)C(C2=CN(C)C(=O)C3=C2C=C(C(=O)NCC2=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C2)[NH]3)=C1", "label": -1}, "4655": {"pro_comp_id": 2654, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2654_protac.mol2", "smiles": "C=C(C)C1=CC=C(OC2=CC=CC=C2)C(C2=CN(C)C(=O)C3=C2C=C(C(=O)NCC2=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C2)[NH]3)=C1", "label": -1}, "4656": {"pro_comp_id": 2655, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2655_protac.mol2", "smiles": "CC(C)OC1=CC=C(C(C)(C)O)C=C1C1=CN(C)C(=O)C2=C1C=C(C(=O)NCC1=CC=C(C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)[NH]2", "label": -1}, "4657": {"pro_comp_id": 2655, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2655_protac.mol2", "smiles": "CC(C)OC1=CC=C(C(C)(C)O)C=C1C1=CN(C)C(=O)C2=C1C=C(C(=O)NCC1=CC=C(C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)[NH]2", "label": -1}, "4658": {"pro_comp_id": 2655, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2655_protac.mol2", "smiles": "CC(C)OC1=CC=C(C(C)(C)O)C=C1C1=CN(C)C(=O)C2=C1C=C(C(=O)NCC1=CC=C(C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)[NH]2", "label": -1}, "4659": {"pro_comp_id": 2656, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2656_protac.mol2", "smiles": "CN1C=C(C2=CC(C(C)(C)O)=CC=C2OC2CC2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4660": {"pro_comp_id": 2656, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2656_protac.mol2", "smiles": "CN1C=C(C2=CC(C(C)(C)O)=CC=C2OC2CC2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4661": {"pro_comp_id": 2656, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2656_protac.mol2", "smiles": "CN1C=C(C2=CC(C(C)(C)O)=CC=C2OC2CC2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4662": {"pro_comp_id": 2657, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_302_lig_smina_out.mol2", "protac_path": "2657_protac.mol2", "smiles": "CN1C=C(C2=CC(C(C)(C)O)=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4663": {"pro_comp_id": 2657, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_302_lig_smina_out.mol2", "protac_path": "2657_protac.mol2", "smiles": "CN1C=C(C2=CC(C(C)(C)O)=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4664": {"pro_comp_id": 2657, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_302_lig_smina_out.mol2", "protac_path": "2657_protac.mol2", "smiles": "CN1C=C(C2=CC(C(C)(C)O)=CC=C2OC2=CC=CC=C2)C2=C([NH]C(C(=O)NCC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=C2)C1=O", "label": -1}, "4665": {"pro_comp_id": 2658, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "eIF4E_P06730_303_lig_smina_out.mol2", "protac_path": "2658_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCNC(=O)CC1=C(C2=CC=C(Cl)C(Cl)=C2)N=C(N/N=C(\\CC2=CC=CC=C2[N+](=O)[O-])C(=O)O)S1", "label": 0}, "4666": {"pro_comp_id": 2659, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "eIF4E_P06730_304_lig_smina_out.mol2", "protac_path": "2659_protac.mol2", "smiles": "C/C(=N\\NC1=NC(C2=CC=C(C3=CC=CC=C3)C=C2)=CS1)C(=O)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "4667": {"pro_comp_id": 2660, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "eIF4E_P06730_304_lig_smina_out.mol2", "protac_path": "2660_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCNC(=O)/C(CC4=CC=CC=C4[N+](=O)[O-])=N/NC4=NC(C5=CC=C(C6=CC=CC=C6)C=C5)=CS4)=C3C2=O)C(=O)N1", "label": 0}, "4668": {"pro_comp_id": 2661, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "eIF4E_P06730_304_lig_smina_out.mol2", "protac_path": "2661_protac.mol2", "smiles": "C/C(=N\\NC1=NC(C2=CC=C(C3=CC=CC=C3)C=C2)=CS1)C(=O)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "4669": {"pro_comp_id": 2662, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "eIF4E_P06730_304_lig_smina_out.mol2", "protac_path": "2662_protac.mol2", "smiles": "C/C(=N\\NC1=NC(C2=CC=C(C3=CC=CC=C3)C=C2)=CS1)C(=O)NCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "4670": {"pro_comp_id": 2663, "tar_path": "eIF4E_P06730.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "eIF4E_P06730_303_lig_smina_out.mol2", "protac_path": "2663_protac.mol2", "smiles": "C/C(=N\\NC1=NC(C2=CC=C(Cl)C(Cl)=C2)=C(CC(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)S1)C(=O)OCOC(=O)C(C)(C)C", "label": 0}, "4671": {"pro_comp_id": 2664, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_305_lig_smina_out.mol2", "protac_path": "2664_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCC(=O)OCC4=CC(=O)C(O)=CO4)=C3C2=O)C(=O)N1", "label": 0}, "4672": {"pro_comp_id": 2665, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_305_lig_smina_out.mol2", "protac_path": "2665_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCC(=O)OCC4=CC(=O)C(O)=CO4)=C3C2=O)C(=O)N1", "label": 0}, "4673": {"pro_comp_id": 2666, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_305_lig_smina_out.mol2", "protac_path": "2666_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCC(=O)OCC4=CC(=O)C(O)=CO4)=C3C2=O)C(=O)N1", "label": 0}, "4674": {"pro_comp_id": 2667, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_305_lig_smina_out.mol2", "protac_path": "2667_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCCCC(=O)OCC4=CC(=O)C(O)=CO4)=C3C2=O)C(=O)N1", "label": 0}, "4675": {"pro_comp_id": 2668, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_306_lig_smina_out.mol2", "protac_path": "2668_protac.mol2", "smiles": "N[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4676": {"pro_comp_id": 2669, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_306_lig_smina_out.mol2", "protac_path": "2669_protac.mol2", "smiles": "N[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4677": {"pro_comp_id": 2670, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_306_lig_smina_out.mol2", "protac_path": "2670_protac.mol2", "smiles": "N[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)NCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4678": {"pro_comp_id": 2671, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_306_lig_smina_out.mol2", "protac_path": "2671_protac.mol2", "smiles": "N[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4679": {"pro_comp_id": 2672, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_306_lig_smina_out.mol2", "protac_path": "2672_protac.mol2", "smiles": "N[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)NCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "4680": {"pro_comp_id": 2673, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_306_lig_smina_out.mol2", "protac_path": "2673_protac.mol2", "smiles": "N[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)NCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4681": {"pro_comp_id": 2674, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_306_lig_smina_out.mol2", "protac_path": "2674_protac.mol2", "smiles": "N[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)NCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4682": {"pro_comp_id": 2675, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_306_lig_smina_out.mol2", "protac_path": "2675_protac.mol2", "smiles": "N[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)NCCCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4683": {"pro_comp_id": 2676, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_306_lig_smina_out.mol2", "protac_path": "2676_protac.mol2", "smiles": "N[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)NCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4684": {"pro_comp_id": 2677, "tar_path": "TYR_P14679.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TYR_P14679_306_lig_smina_out.mol2", "protac_path": "2677_protac.mol2", "smiles": "N[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4685": {"pro_comp_id": 2678, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_307_lig_smina_out.mol2", "protac_path": "2678_protac.mol2", "smiles": "CC1=NC=C(C2=CC=NC(NC3=CC=C(S(=O)(=O)CCCC4=CN(CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)C=C3)=N2)N1C(C)C", "label": -1}, "4686": {"pro_comp_id": 2679, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK2_P24941_307_lig_smina_out.mol2", "protac_path": "2679_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCN3C=C(CCCS(=O)(=O)C4=CC=C(NC5=NC=CC(C6=CN=C(C)N6C(C)C)=N5)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4687": {"pro_comp_id": 2680, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_308_lig_smina_out.mol2", "protac_path": "2680_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCN4C=C(CO[C@H]5CC[C@H](NC(=O)C6=N[NH]C=C6NC(=O)C6=C(F)C=CC=C6F)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "4688": {"pro_comp_id": 2681, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK2_P24941_308_lig_smina_out.mol2", "protac_path": "2681_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCN3C=C(CO[C@H]4CC[C@H](NC(=O)C5=N[NH]C=C5NC(=O)C5=C(F)C=CC=C5F)CC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4689": {"pro_comp_id": 2682, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2682_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(CCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4690": {"pro_comp_id": 2683, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2683_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4691": {"pro_comp_id": 2684, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2684_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(CCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4692": {"pro_comp_id": 2685, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2685_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(CCCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4693": {"pro_comp_id": 2686, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2686_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(CCCCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4694": {"pro_comp_id": 2687, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2687_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(CCCCCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4695": {"pro_comp_id": 2688, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2688_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(CCCCCCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4696": {"pro_comp_id": 2689, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2689_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4697": {"pro_comp_id": 2690, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2690_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(C(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": 1}, "4698": {"pro_comp_id": 2691, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2691_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(C(=O)CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4699": {"pro_comp_id": 2692, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2692_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(C(=O)CCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4700": {"pro_comp_id": 2693, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2693_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(C(=O)CCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4701": {"pro_comp_id": 2694, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2694_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(C(=O)CCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4702": {"pro_comp_id": 2695, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2695_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(C(=O)CNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4703": {"pro_comp_id": 2696, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2696_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(C(=O)CCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4704": {"pro_comp_id": 2697, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2697_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(C(=O)CCCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4705": {"pro_comp_id": 2698, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_309_lig_smina_out.mol2", "protac_path": "2698_protac.mol2", "smiles": "CC[C@@H]1C2=NN=C(C)N2C2=CN=C(NC3=CC=C(C(=O)NC4CCN(C(=O)CCCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)N=C2N1CC1CCCCC1", "label": -1}, "4752": {"pro_comp_id": 2739, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_311_lig_smina_out.mol2", "protac_path": "2739_protac.mol2", "smiles": "CC(C)N1C=NC2=C(NCC3=NC4=CC(F)=C(NCCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4[NH]3)N=C(N3CCOCC3)N=C21", "label": -1}, "4753": {"pro_comp_id": 2740, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_311_lig_smina_out.mol2", "protac_path": "2740_protac.mol2", "smiles": "CC(C)N1C=NC2=C(NCC3=NC4=CC(F)=C(NCCCCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4[NH]3)N=C(N3CCOCC3)N=C21", "label": 0}, "4754": {"pro_comp_id": 2741, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_311_lig_smina_out.mol2", "protac_path": "2741_protac.mol2", "smiles": "CC(C)N1C=NC2=C(NCC3=NC4=CC(F)=C(NCCCCCCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4[NH]3)N=C(N3CCOCC3)N=C21", "label": -1}, "4755": {"pro_comp_id": 2742, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_311_lig_smina_out.mol2", "protac_path": "2742_protac.mol2", "smiles": "CC(C)N1C=NC2=C(NCC3=NC4=CC(F)=C(NCCCCCCCCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4[NH]3)N=C(N3CCOCC3)N=C21", "label": -1}, "4756": {"pro_comp_id": 2743, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2743_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CC4=CN(CCOCCOCCOCCNC(=O)CNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4757": {"pro_comp_id": 2743, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2743_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CC4=CN(CCOCCOCCOCCNC(=O)CNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4758": {"pro_comp_id": 2744, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2744_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": 0}, "4759": {"pro_comp_id": 2744, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2744_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCNC(=O)CNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": 0}, "4760": {"pro_comp_id": 2745, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2745_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCN3C=C(COCCOCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": 0}, "4761": {"pro_comp_id": 2745, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2745_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCN3C=C(COCCOCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": 0}, "4762": {"pro_comp_id": 2746, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2746_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCN3C=C(CCCCC(=O)N[C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)N=N3)N=CO2)C=C1Cl", "label": 0}, "4763": {"pro_comp_id": 2746, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2746_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCN3C=C(CCCCC(=O)N[C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)N=N3)N=CO2)C=C1Cl", "label": 0}, "4764": {"pro_comp_id": 2747, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2747_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCN3C=C(COCCOCCOCCOCC(=O)N[C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)N=N3)N=CO2)C=C1Cl", "label": 0}, "4765": {"pro_comp_id": 2747, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2747_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCN3C=C(COCCOCCOCCOCC(=O)N[C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)N=N3)N=CO2)C=C1Cl", "label": 0}, "4766": {"pro_comp_id": 2748, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2748_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CC4=CN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4767": {"pro_comp_id": 2748, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2748_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CC4=CN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4768": {"pro_comp_id": 2749, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2749_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CC4=CN(CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4769": {"pro_comp_id": 2749, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2749_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CC4=CN(CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4770": {"pro_comp_id": 2750, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2750_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CC4=CN(CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4771": {"pro_comp_id": 2750, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2750_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CC4=CN(CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4772": {"pro_comp_id": 2751, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2751_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CC4=CN(CCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4773": {"pro_comp_id": 2751, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2751_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CC4=CN(CCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4774": {"pro_comp_id": 2752, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2752_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CC4=CN(CCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4775": {"pro_comp_id": 2752, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2752_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CC4=CN(CCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4776": {"pro_comp_id": 2753, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2753_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCC4=CN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4777": {"pro_comp_id": 2753, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2753_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCC4=CN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4778": {"pro_comp_id": 2754, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2754_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCC4=CN(CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4779": {"pro_comp_id": 2754, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2754_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCC4=CN(CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4780": {"pro_comp_id": 2755, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2755_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCC4=CN(CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4781": {"pro_comp_id": 2755, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2755_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCC4=CN(CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4782": {"pro_comp_id": 2756, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2756_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCC4=CN(CCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4783": {"pro_comp_id": 2756, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2756_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCC4=CN(CCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4784": {"pro_comp_id": 2757, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2757_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCC4=CN(CCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4785": {"pro_comp_id": 2757, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2757_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCC4=CN(CCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4786": {"pro_comp_id": 2758, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2758_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCCCC4=CN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4787": {"pro_comp_id": 2758, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2758_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCCCC4=CN(CCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4788": {"pro_comp_id": 2759, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2759_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCCCC4=CN(CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4789": {"pro_comp_id": 2759, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2759_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCCCC4=CN(CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4790": {"pro_comp_id": 2760, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2760_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCCCC4=CN(CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 0}, "4791": {"pro_comp_id": 2760, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2760_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCCCC4=CN(CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 1}, "4792": {"pro_comp_id": 2761, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2761_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCCCC4=CN(CCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 1}, "4793": {"pro_comp_id": 2761, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2761_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCCCC4=CN(CCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 1}, "4794": {"pro_comp_id": 2762, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_313_lig_smina_out.mol2", "protac_path": "2762_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCCCC4=CN(CCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 1}, "4795": {"pro_comp_id": 2762, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_313_lig_smina_out.mol2", "protac_path": "2762_protac.mol2", "smiles": "NC1=NC=C(C2=CC=C(S(=O)(=O)N3CCN(CCCCC4=CN(CCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)N=C1C(=O)NC1=CC=CN=C1", "label": 1}, "4796": {"pro_comp_id": 2763, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2763_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": -1}, "4797": {"pro_comp_id": 2763, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2763_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": -1}, "4798": {"pro_comp_id": 2764, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2764_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": -1}, "4799": {"pro_comp_id": 2764, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2764_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": -1}, "4800": {"pro_comp_id": 2765, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2765_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": -1}, "4801": {"pro_comp_id": 2765, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2765_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": -1}, "4802": {"pro_comp_id": 2766, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2766_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": -1}, "4803": {"pro_comp_id": 2766, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2766_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": -1}, "4804": {"pro_comp_id": 2767, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2767_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": -1}, "4805": {"pro_comp_id": 2767, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2767_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1Cl", "label": -1}, "4806": {"pro_comp_id": 2768, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2768_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1I", "label": -1}, "4807": {"pro_comp_id": 2768, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2768_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1I", "label": -1}, "4808": {"pro_comp_id": 2769, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2769_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1I", "label": -1}, "4809": {"pro_comp_id": 2769, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2769_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1I", "label": -1}, "4810": {"pro_comp_id": 2770, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2770_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1I", "label": -1}, "4811": {"pro_comp_id": 2770, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2770_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1I", "label": -1}, "4812": {"pro_comp_id": 2771, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2771_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1I", "label": -1}, "4813": {"pro_comp_id": 2771, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2771_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1I", "label": -1}, "4814": {"pro_comp_id": 2772, "tar_path": "GSK3A_P49840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK3A_P49840_312_lig_smina_out.mol2", "protac_path": "2772_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1I", "label": -1}, "4815": {"pro_comp_id": 2772, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_312_lig_smina_out.mol2", "protac_path": "2772_protac.mol2", "smiles": "COC1=CC=C(C2=C(C(=O)NCCCC3=CN(CCOCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=CO2)C=C1I", "label": -1}, "4816": {"pro_comp_id": 2773, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2773_protac.mol2", "smiles": "NC1=NC(NCCNC(=O)CCCNC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NN1C1=CC=C(C2=CC=CC=C2)N=N1", "label": -1}, "4817": {"pro_comp_id": 2774, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2774_protac.mol2", "smiles": "NC1=NC(NCCNC(=O)CCCCNC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NN1C1=CC=C(C2=CC=CC=C2)N=N1", "label": -1}, "4818": {"pro_comp_id": 2775, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2775_protac.mol2", "smiles": "NC1=NC(NCCNC(=O)CCCCCNC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NN1C1=CC=C(C2=CC=CC=C2)N=N1", "label": -1}, "4819": {"pro_comp_id": 2776, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2776_protac.mol2", "smiles": "NC1=NC(NCCNC(=O)CCCCCCNC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NN1C1=CC=C(C2=CC=CC=C2)N=N1", "label": -1}, "4820": {"pro_comp_id": 2777, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2777_protac.mol2", "smiles": "NC1=NC(NCCNC(=O)CCCCCCCNC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NN1C1=CC=C(C2=CC=CC=C2)N=N1", "label": -1}, "4821": {"pro_comp_id": 2778, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2778_protac.mol2", "smiles": "NC1=NC(NC2=CC=C(CNC(=O)CCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=NN1C1=CC=C(C2=CC=CC=C2)N=N1", "label": -1}, "4822": {"pro_comp_id": 2779, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2779_protac.mol2", "smiles": "NC1=NC(NC2=CC=C(CNC(=O)CCCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=NN1C1=CC=C(C2=CC=CC=C2)N=N1", "label": -1}, "4823": {"pro_comp_id": 2780, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2780_protac.mol2", "smiles": "NC1=NC(NC2=CC=C(CNC(=O)CCCCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=NN1C1=CC=C(C2=CC=CC=C2)N=N1", "label": -1}, "4824": {"pro_comp_id": 2781, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2781_protac.mol2", "smiles": "NC1=NC(NC2=CC=C(CNC(=O)CCCCCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=NN1C1=CC=C(C2=CC=CC=C2)N=N1", "label": -1}, "4825": {"pro_comp_id": 2782, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2782_protac.mol2", "smiles": "NC1=NC(NC2=CC=C(CNC(=O)CCCCCCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=NN1C1=CC=C(C2=CC=CC=C2)N=N1", "label": -1}, "4826": {"pro_comp_id": 2783, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2783_protac.mol2", "smiles": "NC1=NC(NCCNC(=O)CCCNC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NN1C1=CC2=C(N=N1)C1=CC=CC=C1CCC2", "label": -1}, "4827": {"pro_comp_id": 2784, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2784_protac.mol2", "smiles": "NC1=NC(NCCNC(=O)CCCCNC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NN1C1=CC2=C(N=N1)C1=CC=CC=C1CCC2", "label": -1}, "4828": {"pro_comp_id": 2785, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2785_protac.mol2", "smiles": "NC1=NC(NCCNC(=O)CCCCCNC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NN1C1=CC2=C(N=N1)C1=CC=CC=C1CCC2", "label": -1}, "4829": {"pro_comp_id": 2786, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2786_protac.mol2", "smiles": "NC1=NC(NCCNC(=O)CCCCCCNC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NN1C1=CC2=C(N=N1)C1=CC=CC=C1CCC2", "label": -1}, "4830": {"pro_comp_id": 2787, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2787_protac.mol2", "smiles": "NC1=NC(NCCNC(=O)CCCCCCCNC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)=NN1C1=CC2=C(N=N1)C1=CC=CC=C1CCC2", "label": -1}, "4831": {"pro_comp_id": 2788, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2788_protac.mol2", "smiles": "NC1=NC(NC2=CC=C(CNC(=O)CCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=NN1C1=CC2=C(N=N1)C1=CC=CC=C1CCC2", "label": -1}, "4832": {"pro_comp_id": 2789, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2789_protac.mol2", "smiles": "NC1=NC(NC2=CC=C(CNC(=O)CCCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=NN1C1=CC2=C(N=N1)C1=CC=CC=C1CCC2", "label": -1}, "4833": {"pro_comp_id": 2790, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2790_protac.mol2", "smiles": "NC1=NC(NC2=CC=C(CNC(=O)CCCCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=NN1C1=CC2=C(N=N1)C1=CC=CC=C1CCC2", "label": -1}, "4834": {"pro_comp_id": 2791, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2791_protac.mol2", "smiles": "NC1=NC(NC2=CC=C(CNC(=O)CCCCCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=NN1C1=CC2=C(N=N1)C1=CC=CC=C1CCC2", "label": -1}, "4835": {"pro_comp_id": 2792, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_314_lig_smina_out.mol2", "protac_path": "2792_protac.mol2", "smiles": "NC1=NC(NC2=CC=C(CNC(=O)CCCCCCCNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)=NN1C1=CC2=C(N=N1)C1=CC=CC=C1CCC2", "label": -1}, "4836": {"pro_comp_id": 2793, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2793_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC=CC=C2)C(=O)CCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4837": {"pro_comp_id": 2794, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2794_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC=CC=C2)C(=O)CCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4838": {"pro_comp_id": 2795, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2795_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC=CC=C2)C(=O)CCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4839": {"pro_comp_id": 2796, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2796_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC=C(Cl)C=C2)C(=O)CCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4840": {"pro_comp_id": 2797, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2797_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC=C(Cl)C=C2)C(=O)CCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4841": {"pro_comp_id": 2798, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2798_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC=C(Cl)C=C2)C(=O)CCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4842": {"pro_comp_id": 2799, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2799_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)CCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4843": {"pro_comp_id": 2800, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2800_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)CCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4844": {"pro_comp_id": 2801, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2801_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)CCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": 1}, "4845": {"pro_comp_id": 2802, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2802_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)CCCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4846": {"pro_comp_id": 2803, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2803_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)CCCCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4847": {"pro_comp_id": 2804, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2804_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)CCCCCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4848": {"pro_comp_id": 2805, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2805_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)CCCCCCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4849": {"pro_comp_id": 2806, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2806_protac.mol2", "smiles": "CC(C)(C)NC(=O)C(C1=C(C(=O)O)[NH]C2=CC(Cl)=CC=C12)N(CC1=CC(F)=C(F)C(F)=C1)C(=O)CCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4850": {"pro_comp_id": 2807, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2807_protac.mol2", "smiles": "CCNC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)CCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4851": {"pro_comp_id": 2808, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2808_protac.mol2", "smiles": "CC(C)(C)NC(=O)C(C1=C(C(=O)NCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[NH]C2=CC(Cl)=CC=C12)N(C=O)CC1=CC(F)=C(F)C(F)=C1", "label": -1}, "4852": {"pro_comp_id": 2809, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2809_protac.mol2", "smiles": "CC(C)(C)NC(=O)C(C1=C(C(=O)NCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[NH]C2=CC(Cl)=CC=C12)N(C=O)CC1=CC(F)=C(F)C(F)=C1", "label": -1}, "4853": {"pro_comp_id": 2810, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2810_protac.mol2", "smiles": "CC(C)(C)NC(=O)C(C1=C(C(=O)NCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[NH]C2=CC(Cl)=CC=C12)N(C=O)CC1=CC(F)=C(F)C(F)=C1", "label": -1}, "4854": {"pro_comp_id": 2811, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2811_protac.mol2", "smiles": "CC(C)(C)NC(=O)C(C1=C(C(=O)NCCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)[NH]C2=CC(Cl)=CC=C12)N(C=O)CC1=CC(F)=C(F)C(F)=C1", "label": -1}, "4855": {"pro_comp_id": 2812, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2812_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)C2=CC=CC(C#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=C2)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4856": {"pro_comp_id": 2813, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2813_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)C2=CC=C(C#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4857": {"pro_comp_id": 2814, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2814_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)C2=CC=CC(NC(=O)CCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=C2)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4858": {"pro_comp_id": 2815, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2815_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)C2=CC=CC(NC(=O)CCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=C2)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4859": {"pro_comp_id": 2816, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2816_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)C2=CC=CC(NC(=O)CCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=C2)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4860": {"pro_comp_id": 2817, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2817_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)C2=CC=C(NC(=O)CCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4861": {"pro_comp_id": 2818, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2818_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)C2=CC=C(NC(=O)CCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4862": {"pro_comp_id": 2819, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2819_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)C2=CC=C(NC(=O)CCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C2)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4863": {"pro_comp_id": 2820, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2820_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)C2=CC=CC(OCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=C2)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4864": {"pro_comp_id": 2821, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2821_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC2=CC(F)=C(F)C(F)=C2)C(=O)C2=CC=CC(OCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=C2)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4865": {"pro_comp_id": 2822, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2822_protac.mol2", "smiles": "CCOC(=O)C1=C(C(C(=O)NC(C)(C)C)N(CC)C(=O)CCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4866": {"pro_comp_id": 2823, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2823_protac.mol2", "smiles": "CCN(C(=O)CCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C(C(=O)NC(C)(C)C)C1=CC=C(Cl)C=C1", "label": -1}, "4867": {"pro_comp_id": 2824, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2824_protac.mol2", "smiles": "CC(C)(C)NC(=O)C(C1=CC=C(Cl)C=C1)N(CC1=CC(F)=C(F)C(F)=C1)C(=O)CCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4868": {"pro_comp_id": 2825, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2825_protac.mol2", "smiles": "CC(C)C(C(=O)NC(C)(C)C)N(CC1=CC(F)=C(F)C(F)=C1)C(=O)CCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4869": {"pro_comp_id": 2826, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2826_protac.mol2", "smiles": "CC(C)(C)NC(=O)C(C1CCCCC1)N(CC1=CC(F)=C(F)C(F)=C1)C(=O)CCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4870": {"pro_comp_id": 2827, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2827_protac.mol2", "smiles": "CCOC(=O)C1=C(CN(CC2=CC(F)=C(F)C(F)=C2)C(=O)CCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C2=CC=C(Cl)C=C2[NH]1", "label": -1}, "4871": {"pro_comp_id": 2828, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_315_lig_smina_out.mol2", "protac_path": "2828_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(C#CCCCCC(=O)N(CC4=CC=C(Cl)C=C4)CC4=CC(F)=C(F)C(F)=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "4872": {"pro_comp_id": 2829, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_316_lig_smina_out.mol2", "protac_path": "2829_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCCN3CCC[C@H]3COC3=NC4=C(CCN(C5=CC=CC6=CC=CC(Cl)=C56)C4)C(N4CCN(C(=O)/C(C#N)=C\\C5CC5)[C@@H](CC#N)C4)=N3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "4873": {"pro_comp_id": 2830, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2830_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4874": {"pro_comp_id": 2830, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2830_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4875": {"pro_comp_id": 2831, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2831_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4876": {"pro_comp_id": 2831, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2831_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4877": {"pro_comp_id": 2832, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2832_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4878": {"pro_comp_id": 2832, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2832_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4879": {"pro_comp_id": 2833, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2833_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "4880": {"pro_comp_id": 2833, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2833_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4881": {"pro_comp_id": 2834, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2834_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "4882": {"pro_comp_id": 2834, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2834_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "4883": {"pro_comp_id": 2835, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2835_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 0}, "4884": {"pro_comp_id": 2835, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2835_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "4885": {"pro_comp_id": 2836, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2836_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "4886": {"pro_comp_id": 2836, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2836_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": 1}, "4887": {"pro_comp_id": 2837, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2837_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCOCCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4888": {"pro_comp_id": 2837, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_317_lig_smina_out.mol2", "protac_path": "2837_protac.mol2", "smiles": "O=C(CNC1=NC=NC2=C1C(C(=O)C1=CC=C(OC3=CC=CC=C3)C=C1Cl)=C[NH]2)NCCOCCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "4889": {"pro_comp_id": 2838, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "2838_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCNC(=O)N[C@H]4CC[C@@H](NC5=NC=NC6=C5C(C(=O)C5=CC=C(OC7=CC=CC=C7)C=C5Cl)=C[NH]6)CC4)=C3C2=O)C(=O)N1", "label": -1}, "4890": {"pro_comp_id": 2838, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "2838_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCNC(=O)N[C@H]4CC[C@@H](NC5=NC=NC6=C5C(C(=O)C5=CC=C(OC7=CC=CC=C7)C=C5Cl)=C[NH]6)CC4)=C3C2=O)C(=O)N1", "label": -1}, "4891": {"pro_comp_id": 2839, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "2839_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCNC(=O)N[C@H]4CC[C@@H](NC5=NC=NC6=C5C(C(=O)C5=CC=C(OC7=CC=CC=C7)C=C5Cl)=C[NH]6)CC4)=C3C2=O)C(=O)N1", "label": -1}, "4892": {"pro_comp_id": 2839, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "2839_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCNC(=O)N[C@H]4CC[C@@H](NC5=NC=NC6=C5C(C(=O)C5=CC=C(OC7=CC=CC=C7)C=C5Cl)=C[NH]6)CC4)=C3C2=O)C(=O)N1", "label": -1}, "4893": {"pro_comp_id": 2840, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "2840_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCNC(=O)N[C@H]4CC[C@@H](NC5=NC=NC6=C5C(C(=O)C5=CC=C(OC7=CC=CC=C7)C=C5Cl)=C[NH]6)CC4)=C3C2=O)C(=O)N1", "label": 0}, "4894": {"pro_comp_id": 2840, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "2840_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCNC(=O)N[C@H]4CC[C@@H](NC5=NC=NC6=C5C(C(=O)C5=CC=C(OC7=CC=CC=C7)C=C5Cl)=C[NH]6)CC4)=C3C2=O)C(=O)N1", "label": 1}, "4895": {"pro_comp_id": 2841, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "2841_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCNC(=O)N[C@H]4CC[C@@H](NC5=NC=NC6=C5C(C(=O)C5=CC=C(OC7=CC=CC=C7)C=C5Cl)=C[NH]6)CC4)=C3C2=O)C(=O)N1", "label": 0}, "4896": {"pro_comp_id": 2841, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "2841_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCNC(=O)N[C@H]4CC[C@@H](NC5=NC=NC6=C5C(C(=O)C5=CC=C(OC7=CC=CC=C7)C=C5Cl)=C[NH]6)CC4)=C3C2=O)C(=O)N1", "label": 1}, "4897": {"pro_comp_id": 2842, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "2842_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCOCCNC(=O)N[C@H]4CC[C@@H](NC5=NC=NC6=C5C(C(=O)C5=CC=C(OC7=CC=CC=C7)C=C5Cl)=C[NH]6)CC4)=C3C2=O)C(=O)N1", "label": 1}, "4898": {"pro_comp_id": 2842, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "2842_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCOCCNC(=O)N[C@H]4CC[C@@H](NC5=NC=NC6=C5C(C(=O)C5=CC=C(OC7=CC=CC=C7)C=C5Cl)=C[NH]6)CC4)=C3C2=O)C(=O)N1", "label": 1}, "4899": {"pro_comp_id": 2842, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "2842_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCOCCNC(=O)N[C@H]4CC[C@@H](NC5=NC=NC6=C5C(C(=O)C5=CC=C(OC7=CC=CC=C7)C=C5Cl)=C[NH]6)CC4)=C3C2=O)C(=O)N1", "label": -1}, "4900": {"pro_comp_id": 2843, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_319_lig_smina_out.mol2", "protac_path": "2843_protac.mol2", "smiles": "O=C(CCCO/N=C1C(=C2/C(=O)N(CC3=CN(CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C3=CC=CC=C23)/NC2=CC=CC=C/12)NO", "label": 0}, "4901": {"pro_comp_id": 2844, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_319_lig_smina_out.mol2", "protac_path": "2844_protac.mol2", "smiles": "O=C(CCCO/N=C1C(=C2/C(=O)N(CC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C3=CC=CC=C23)/NC2=CC=CC=C/12)NO", "label": 0}, "4902": {"pro_comp_id": 2845, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_319_lig_smina_out.mol2", "protac_path": "2845_protac.mol2", "smiles": "O=C(CCCO/N=C1C(=C2/C(=O)N(CC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C3=CC=CC=C23)/NC2=CC=CC=C/12)NO", "label": 0}, "4903": {"pro_comp_id": 2846, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_319_lig_smina_out.mol2", "protac_path": "2846_protac.mol2", "smiles": "O=C(CCCO/N=C1C(=C2/C(=O)N(CC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C3=CC=CC=C23)/NC2=CC=CC=C/12)NO", "label": 0}, "4904": {"pro_comp_id": 2847, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_319_lig_smina_out.mol2", "protac_path": "2847_protac.mol2", "smiles": "O=C(CCCO/N=C1C(=C2/C(=O)N(CC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C3=CC=CC=C23)/NC2=CC=CC=C/12)NO", "label": 0}, "4905": {"pro_comp_id": 2848, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2848_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4906": {"pro_comp_id": 2848, "tar_path": "JAK3_P52333.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "JAK3_P52333_320_lig_smina_out.mol2", "protac_path": "2848_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4907": {"pro_comp_id": 2848, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2848_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4908": {"pro_comp_id": 2849, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2849_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4909": {"pro_comp_id": 2849, "tar_path": "JAK3_P52333.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "JAK3_P52333_320_lig_smina_out.mol2", "protac_path": "2849_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4910": {"pro_comp_id": 2850, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2850_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": 1}, "4911": {"pro_comp_id": 2850, "tar_path": "JAK3_P52333.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "JAK3_P52333_320_lig_smina_out.mol2", "protac_path": "2850_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4912": {"pro_comp_id": 2851, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2851_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCN5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4913": {"pro_comp_id": 2851, "tar_path": "JAK3_P52333.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "JAK3_P52333_320_lig_smina_out.mol2", "protac_path": "2851_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCN5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4914": {"pro_comp_id": 2851, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2851_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCN5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4915": {"pro_comp_id": 2852, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2852_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCCNC5=CC=CC(C6CCC(=O)NC6=O)=C5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": 1}, "4916": {"pro_comp_id": 2852, "tar_path": "JAK3_P52333.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK3_P52333_320_lig_smina_out.mol2", "protac_path": "2852_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCCNC5=CC=CC(C6CCC(=O)NC6=O)=C5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4917": {"pro_comp_id": 2853, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2853_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCCOC5=CC=C(C6CCC(=O)NC6=O)C=C5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": 1}, "4918": {"pro_comp_id": 2853, "tar_path": "JAK3_P52333.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK3_P52333_320_lig_smina_out.mol2", "protac_path": "2853_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCCOC5=CC=C(C6CCC(=O)NC6=O)C=C5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4919": {"pro_comp_id": 2854, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2854_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCCOC5=CC=CC(C6CCC(=O)NC6=O)=C5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4920": {"pro_comp_id": 2854, "tar_path": "JAK3_P52333.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK3_P52333_320_lig_smina_out.mol2", "protac_path": "2854_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCCOC5=CC=CC(C6CCC(=O)NC6=O)=C5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4921": {"pro_comp_id": 2855, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2855_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NC5CCN(C6=CC=C(C7CCC(=O)NC7=O)C=C6)CC5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": 1}, "4922": {"pro_comp_id": 2855, "tar_path": "JAK3_P52333.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK3_P52333_320_lig_smina_out.mol2", "protac_path": "2855_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NC5CCN(C6=CC=C(C7CCC(=O)NC7=O)C=C6)CC5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4923": {"pro_comp_id": 2856, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2856_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCN5CCN(C6=CC=C(C7CCC(=O)NC7=O)C=C6)CC5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4924": {"pro_comp_id": 2856, "tar_path": "JAK3_P52333.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK3_P52333_320_lig_smina_out.mol2", "protac_path": "2856_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCN5CCN(C6=CC=C(C7CCC(=O)NC7=O)C=C6)CC5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4925": {"pro_comp_id": 2857, "tar_path": "JAK3_P52333.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK3_P52333_320_lig_smina_out.mol2", "protac_path": "2857_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCN5CCN(C6=CC=C(C7CCC(=O)NC7=O)C=C6)CC5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": 1}, "4926": {"pro_comp_id": 2857, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2857_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCN5CCN(C6=CC=C(C7CCC(=O)NC7=O)C=C6)CC5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": 1}, "4927": {"pro_comp_id": 2857, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2857_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCN5CCN(C6=CC=C(C7CCC(=O)NC7=O)C=C6)CC5)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": 1}, "4928": {"pro_comp_id": 2858, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2858_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=C4C=C[NH]C4=NC(NC4=CC=C(C(=O)NCCCN5CC6CC5CN6C5=CC=C(C6CCC(=O)NC6=O)C=C5)C=C4)=N3)C=N2)C1", "label": -1}, "4929": {"pro_comp_id": 2858, "tar_path": "JAK3_P52333.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK3_P52333_320_lig_smina_out.mol2", "protac_path": "2858_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=C4C=C[NH]C4=NC(NC4=CC=C(C(=O)NCCCN5CC6CC5CN6C5=CC=C(C6CCC(=O)NC6=O)C=C5)C=C4)=N3)C=N2)C1", "label": -1}, "4930": {"pro_comp_id": 2859, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK2_O60674_320_lig_smina_out.mol2", "protac_path": "2859_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCN5CCC6(CC5)CCN(C5=CC=C(C7CCC(=O)NC7=O)C=C5)CC6)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4931": {"pro_comp_id": 2859, "tar_path": "JAK3_P52333.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "JAK3_P52333_320_lig_smina_out.mol2", "protac_path": "2859_protac.mol2", "smiles": "CCS(=O)(=O)N1CC(CC#N)(N2C=C(C3=NC(NC4=CC=C(C(=O)NCCCN5CCC6(CC5)CCN(C5=CC=C(C7CCC(=O)NC7=O)C=C5)CC6)C=C4)=NC4=C3C=C[NH]4)C=N2)C1", "label": -1}, "4932": {"pro_comp_id": 2860, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_321_lig_smina_out.mol2", "protac_path": "2860_protac.mol2", "smiles": "COC1=CC(C2CCN(CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2NS(C)(=O)=O)=N1", "label": -1}, "4933": {"pro_comp_id": 2861, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_321_lig_smina_out.mol2", "protac_path": "2861_protac.mol2", "smiles": "COC1=CC(C2CCN(CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2N(C)S(C)(=O)=O)=N1", "label": -1}, "4934": {"pro_comp_id": 2862, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_64_lig_smina_out.mol2", "protac_path": "2862_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4935": {"pro_comp_id": 2863, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_P00533_299_lig_smina_out.mol2", "protac_path": "2863_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2S(=O)(=O)C(C)C)=N1", "label": -1}, "4936": {"pro_comp_id": 2864, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_64_lig_smina_out.mol2", "protac_path": "2864_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4937": {"pro_comp_id": 2865, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_64_lig_smina_out.mol2", "protac_path": "2865_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4938": {"pro_comp_id": 2866, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_64_lig_smina_out.mol2", "protac_path": "2866_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4939": {"pro_comp_id": 2867, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_64_lig_smina_out.mol2", "protac_path": "2867_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": 1}, "4940": {"pro_comp_id": 2867, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_64_lig_smina_out.mol2", "protac_path": "2867_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4941": {"pro_comp_id": 2867, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_64_lig_smina_out.mol2", "protac_path": "2867_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4942": {"pro_comp_id": 2868, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_64_lig_smina_out.mol2", "protac_path": "2868_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "4943": {"pro_comp_id": 2869, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_322_lig_smina_out.mol2", "protac_path": "2869_protac.mol2", "smiles": "NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)C3=CC4=CC(C(=O)P(=O)(O)O)=CC=C4[NH]3)C(=O)N12)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1", "label": 1}, "4944": {"pro_comp_id": 2870, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_60_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "2870_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCCOC5=CC6=C7C(=CC=CC7=C5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "4945": {"pro_comp_id": 2871, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "2871_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "4946": {"pro_comp_id": 2872, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_60_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "2872_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCCCCCOC5=CC6=C7C(=CC=CC7=C5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "4947": {"pro_comp_id": 2873, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_60_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "2873_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOC5=CC6=C7C(=CC=CC7=C5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "4948": {"pro_comp_id": 2874, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_60_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "2874_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCOC5=CC6=C7C(=CC=CC7=C5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "4949": {"pro_comp_id": 2875, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_60_lig_smina_out.mol2", "war_path": "FGFR2_P21802_324_lig_smina_out.mol2", "protac_path": "2875_protac.mol2", "smiles": "CCC(=O)NC1=CC=C(CN2C(=O)N(C3=CC(OC)=CC(OC)=C3)CC3=CN=C(NC4=CC=C(N5CCN(CC(=O)NCCCOC6=CC7=C8C(=CC=CC8=C6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C32)C=C1", "label": -1}, "4950": {"pro_comp_id": 2876, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_324_lig_smina_out.mol2", "protac_path": "2876_protac.mol2", "smiles": "CCC(=O)NC1=CC=C(CN2C(=O)N(C3=CC(OC)=CC(OC)=C3)CC3=CN=C(NC4=CC=C(N5CCN(CC(=O)NCCCCCOC6=CC7=C8C(=CC=CC8=C6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C32)C=C1", "label": -1}, "4951": {"pro_comp_id": 2877, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_60_lig_smina_out.mol2", "war_path": "FGFR2_P21802_324_lig_smina_out.mol2", "protac_path": "2877_protac.mol2", "smiles": "CCC(=O)NC1=CC=C(CN2C(=O)N(C3=CC(OC)=CC(OC)=C3)CC3=CN=C(NC4=CC=C(N5CCN(CC(=O)NCCOCCOCCOC6=CC7=C8C(=CC=CC8=C6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)N=C32)C=C1", "label": -1}, "4952": {"pro_comp_id": 2878, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_323_lig_smina_out.mol2", "protac_path": "2878_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)=NC=N2)=C1Cl", "label": 1}, "4953": {"pro_comp_id": 2878, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "2878_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)=NC=N2)=C1Cl", "label": 0}, "4954": {"pro_comp_id": 2879, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "2879_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "4955": {"pro_comp_id": 2880, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "2880_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "4956": {"pro_comp_id": 2881, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "2881_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "4957": {"pro_comp_id": 2882, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "2882_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "4958": {"pro_comp_id": 2883, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "2883_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(C(=O)NCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "4959": {"pro_comp_id": 2884, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "2884_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCCCCOC5=CC(C6=C(C)N=CS6)=CC=C5[C@H](C)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC(C)=O)C(C)(C)C)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "4960": {"pro_comp_id": 2885, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "2885_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCCCCSC(C)(C)[C@@H](NC(C)=O)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "4961": {"pro_comp_id": 2886, "tar_path": "CCR9_P51686.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CCR9_P51686_325_lig_smina_out.mol2", "protac_path": "2886_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCC3=CN(CCOCCOCCOC4=CC(C(=O)C5=CC(Cl)=CC=C5NS(=O)(=O)C5=CC=C(C(C)(C)C)C=C5)=CC=[N+]4[O-])N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "4962": {"pro_comp_id": 2887, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FAK_Q05397_237_lig_smina_out.mol2", "protac_path": "2887_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": 0}, "4963": {"pro_comp_id": 2888, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FAK_Q05397_237_lig_smina_out.mol2", "protac_path": "2888_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCCCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": 1}, "4964": {"pro_comp_id": 2889, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FAK_Q05397_237_lig_smina_out.mol2", "protac_path": "2889_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": 0}, "4965": {"pro_comp_id": 2890, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FAK_Q05397_237_lig_smina_out.mol2", "protac_path": "2890_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": 1}, "4966": {"pro_comp_id": 2891, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FAK_Q05397_237_lig_smina_out.mol2", "protac_path": "2891_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": 1}, "4967": {"pro_comp_id": 2892, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FAK_Q05397_237_lig_smina_out.mol2", "protac_path": "2892_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=CC(NC2=CC=C(N3CCN(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": 1}, "4968": {"pro_comp_id": 2893, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2893_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1=CN(CCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4969": {"pro_comp_id": 2893, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2893_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1=CN(CCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4970": {"pro_comp_id": 2894, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2894_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1=CN(CCCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4971": {"pro_comp_id": 2894, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2894_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1=CN(CCCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4972": {"pro_comp_id": 2895, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2895_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1=CN(CCCCNC(=O)COC3=CC=C(C4CCC(=O)NC4=O)C=C3)N=N1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4973": {"pro_comp_id": 2895, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2895_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1=CN(CCCCNC(=O)COC3=CC=C(C4CCC(=O)NC4=O)C=C3)N=N1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4974": {"pro_comp_id": 2896, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2896_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1=CN(CCCCNC(=O)CNC3=CC=C(C4CCC(=O)NC4=O)C=C3)N=N1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4975": {"pro_comp_id": 2896, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2896_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1=CN(CCCCNC(=O)CNC3=CC=C(C4CCC(=O)NC4=O)C=C3)N=N1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4976": {"pro_comp_id": 2897, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2897_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=C(C3CCC(=O)NC3=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4977": {"pro_comp_id": 2897, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2897_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=C(C3CCC(=O)NC3=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4978": {"pro_comp_id": 2898, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2898_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCNC(=O)COC1=CC=C(C3CCC(=O)NC3=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "4979": {"pro_comp_id": 2898, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2898_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCNC(=O)COC1=CC=C(C3CCC(=O)NC3=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": 1}, "4980": {"pro_comp_id": 2898, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2898_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCNC(=O)COC1=CC=C(C3CCC(=O)NC3=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4981": {"pro_comp_id": 2899, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2899_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC(C3CCC(=O)NC3=O)=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4982": {"pro_comp_id": 2899, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2899_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)COC1=CC=CC(C3CCC(=O)NC3=O)=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4983": {"pro_comp_id": 2900, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "2900_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCNC(=O)COC1=CC=CC(C3CCC(=O)NC3=O)=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4984": {"pro_comp_id": 2900, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "2900_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCNC(=O)COC1=CC=CC(C3CCC(=O)NC3=O)=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "4985": {"pro_comp_id": 2901, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_326_lig_smina_out.mol2", "protac_path": "2901_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCC4=CN(CC(=O)NC5=CC=C(C6=CC7=CC=C(O)C=C7OC6=O)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": 0}, "4986": {"pro_comp_id": 2902, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_326_lig_smina_out.mol2", "protac_path": "2902_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCC4=CN(CC(=O)NC5=CC=C(C6=CC7=CC=C(O)C=C7OC6=O)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": 0}, "4987": {"pro_comp_id": 2903, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_326_lig_smina_out.mol2", "protac_path": "2903_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCC4=CN(CC(=O)NC5=CC=C(C6=CC7=CC=C(O)C=C7OC6=O)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": 0}, "4988": {"pro_comp_id": 2904, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_326_lig_smina_out.mol2", "protac_path": "2904_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCC4=CN(CC(=O)NC5=CC=C(C6=CC7=CC=C(O)C=C7OC6=O)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": 0}, "4989": {"pro_comp_id": 2905, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_326_lig_smina_out.mol2", "protac_path": "2905_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCC4=CN(CCC(=O)NC5=CC=C(C6=CC7=CC=C(O)C=C7OC6=O)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": 0}, "4990": {"pro_comp_id": 2906, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_326_lig_smina_out.mol2", "protac_path": "2906_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CC4=CC=C(N5C=C(CCCC(=O)NC6=CC=C(C7=CC8=CC=C(O)C=C8OC7=O)C=C6)N=N5)C=C4)=C3C2=O)C(=O)N1", "label": 0}, "4991": {"pro_comp_id": 2907, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_327_lig_smina_out.mol2", "protac_path": "2907_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCC(=O)NC4=CC=C(N5CC6=CC=C(O)C=C6OC5=O)C=C4)=C3C2=O)C(=O)N1", "label": 0}, "4992": {"pro_comp_id": 2908, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_327_lig_smina_out.mol2", "protac_path": "2908_protac.mol2", "smiles": "O=C(CCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCC1=CC=C(N2CC3=CC=C(O)C=C3OC2=O)C=C1", "label": 0}, "4993": {"pro_comp_id": 2909, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_327_lig_smina_out.mol2", "protac_path": "2909_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCC(=O)NC4=CC=C(N5CC6=CC=C(O)C=C6OC5=O)C=C4)=C3C2=O)C(=O)N1", "label": 0}, "4994": {"pro_comp_id": 2910, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_327_lig_smina_out.mol2", "protac_path": "2910_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCC4=CN(CCC(=O)NC5=CC=C(N6CC7=CC=C(O)C=C7OC6=O)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": 0}, "4995": {"pro_comp_id": 2911, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_327_lig_smina_out.mol2", "protac_path": "2911_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCC4=CN(CCC(=O)NC5=CC=C(N6CC7=CC=C(O)C=C7OC6=O)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": 0}, "4996": {"pro_comp_id": 2912, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_327_lig_smina_out.mol2", "protac_path": "2912_protac.mol2", "smiles": "O=C(CC1=CC=C(N2CC3=CC=C(O)C=C3OC2=O)C=C1)NCC1=CN(C2=CC=C(CC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)N=N1", "label": 0}, "4997": {"pro_comp_id": 2913, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_327_lig_smina_out.mol2", "protac_path": "2913_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCC(=O)NC4=CC=C(N5CC6=CC=C(O)C=C6OC5=O)C=C4)=C3C2=O)C(=O)N1", "label": 0}, "4998": {"pro_comp_id": 2914, "tar_path": "MIF_P14174.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MIF_P14174_327_lig_smina_out.mol2", "protac_path": "2914_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCCC(=O)NC4=CC=C(N5CC6=CC=C(O)C=C6OC5=O)C=C4)=C3C2=O)C(=O)N1", "label": 0}, "4999": {"pro_comp_id": 2915, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_328_lig_smina_out.mol2", "protac_path": "2915_protac.mol2", "smiles": "COC1=NC=C(C2=CN3C(C4=NN=C(C5=CC=CC=C5C(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)O4)=CN=C3C=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F", "label": -1}, "5000": {"pro_comp_id": 2916, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_328_lig_smina_out.mol2", "protac_path": "2916_protac.mol2", "smiles": "COC1=NC=C(C2=CN3C(C4=NN=C(C5=CC=CC=C5C(=O)NCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)O4)=CN=C3C=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F", "label": -1}, "5001": {"pro_comp_id": 2917, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_328_lig_smina_out.mol2", "protac_path": "2917_protac.mol2", "smiles": "COC1=NC=C(C2=CN3C(C4=NN=C(C5=CC=CC=C5C(=O)NCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)O4)=CN=C3C=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F", "label": -1}, "5002": {"pro_comp_id": 2918, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_328_lig_smina_out.mol2", "protac_path": "2918_protac.mol2", "smiles": "COC1=NC=C(C2=CN3C(C4=NN=C(C5=CC=CC=C5C(=O)NCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)O4)=CN=C3C=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F", "label": -1}, "5003": {"pro_comp_id": 2919, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_328_lig_smina_out.mol2", "protac_path": "2919_protac.mol2", "smiles": "COC1=NC=C(C2=CN3C(C4=NN=C(C5=CC=CC=C5C(=O)NCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)O4)=CN=C3C=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F", "label": -1}, "5004": {"pro_comp_id": 2920, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_328_lig_smina_out.mol2", "protac_path": "2920_protac.mol2", "smiles": "COC1=NC=C(C2=CN3C(C4=NN=C(C5=CC=CC=C5C(=O)NCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)O4)=CN=C3C=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F", "label": -1}, "5005": {"pro_comp_id": 2921, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_328_lig_smina_out.mol2", "protac_path": "2921_protac.mol2", "smiles": "COC1=NC=C(C2=CN3C(C4=NN=C(C5=CC=CC=C5C(=O)NCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)O4)=CN=C3C=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F", "label": -1}, "5006": {"pro_comp_id": 2922, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_328_lig_smina_out.mol2", "protac_path": "2922_protac.mol2", "smiles": "COC1=NC=C(C2=CN3C(C4=NN=C(C5=CC=CC=C5C(=O)NCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)O4)=CN=C3C=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F", "label": -1}, "5007": {"pro_comp_id": 2923, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_328_lig_smina_out.mol2", "protac_path": "2923_protac.mol2", "smiles": "COC1=NC=C(C2=CN3C(C4=NN=C(C5=CC=CC=C5C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)O4)=CN=C3C=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F", "label": -1}, "5008": {"pro_comp_id": 2924, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_328_lig_smina_out.mol2", "protac_path": "2924_protac.mol2", "smiles": "COC1=NC=C(C2=CN3C(C4=NN=C(C5=CC=CC=C5C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)O4)=CN=C3C=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F", "label": -1}, "5009": {"pro_comp_id": 2925, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_328_lig_smina_out.mol2", "protac_path": "2925_protac.mol2", "smiles": "COC1=NC=C(C2=CN3C(C4=NN=C(C5=CC=CC=C5C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)O4)=CN=C3C=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F", "label": -1}, "5010": {"pro_comp_id": 2926, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_328_lig_smina_out.mol2", "protac_path": "2926_protac.mol2", "smiles": "COC1=NC=C(C2=CN3C(C4=NN=C(C5=CC=CC=C5C(=O)NCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)O4)=CN=C3C=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F", "label": -1}, "5011": {"pro_comp_id": 2927, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_328_lig_smina_out.mol2", "protac_path": "2927_protac.mol2", "smiles": "COC1=NC=C(C2=CN3C(C4=NN=C(C5=CC=CC=C5C(=O)NCCOCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)O4)=CN=C3C=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F", "label": -1}, "5012": {"pro_comp_id": 2928, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2928_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5013": {"pro_comp_id": 2928, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2928_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5014": {"pro_comp_id": 2928, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2928_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5015": {"pro_comp_id": 2928, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2928_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5016": {"pro_comp_id": 2929, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2929_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5017": {"pro_comp_id": 2929, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2929_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5018": {"pro_comp_id": 2929, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2929_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5019": {"pro_comp_id": 2929, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2929_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5020": {"pro_comp_id": 2930, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2930_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5021": {"pro_comp_id": 2930, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2930_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5022": {"pro_comp_id": 2930, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2930_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5023": {"pro_comp_id": 2930, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2930_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5024": {"pro_comp_id": 2931, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2931_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5025": {"pro_comp_id": 2931, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2931_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5026": {"pro_comp_id": 2931, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2931_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5027": {"pro_comp_id": 2931, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2931_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5028": {"pro_comp_id": 2932, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2932_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5029": {"pro_comp_id": 2932, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2932_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5030": {"pro_comp_id": 2932, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2932_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5031": {"pro_comp_id": 2932, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2932_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CC4=CN(CC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5032": {"pro_comp_id": 2933, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2933_protac.mol2", "smiles": "CC(C(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)N1C=C(CN2C=C(C3=CC=C(NC(=O)NC4=NOC(C(C)(C)C)=C4)C=C3)C3=C(N)N=CN=C32)N=N1", "label": -1}, "5033": {"pro_comp_id": 2933, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2933_protac.mol2", "smiles": "CC(C(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)N1C=C(CN2C=C(C3=CC=C(NC(=O)NC4=NOC(C(C)(C)C)=C4)C=C3)C3=C(N)N=CN=C32)N=N1", "label": -1}, "5034": {"pro_comp_id": 2933, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2933_protac.mol2", "smiles": "CC(C(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)N1C=C(CN2C=C(C3=CC=C(NC(=O)NC4=NOC(C(C)(C)C)=C4)C=C3)C3=C(N)N=CN=C32)N=N1", "label": -1}, "5035": {"pro_comp_id": 2933, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2933_protac.mol2", "smiles": "CC(C(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)N1C=C(CN2C=C(C3=CC=C(NC(=O)NC4=NOC(C(C)(C)C)=C4)C=C3)C3=C(N)N=CN=C32)N=N1", "label": -1}, "5036": {"pro_comp_id": 2934, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2934_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5037": {"pro_comp_id": 2934, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2934_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5038": {"pro_comp_id": 2934, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2934_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5039": {"pro_comp_id": 2934, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2934_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5040": {"pro_comp_id": 2935, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2935_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5041": {"pro_comp_id": 2935, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2935_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5042": {"pro_comp_id": 2935, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2935_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5043": {"pro_comp_id": 2935, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2935_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5044": {"pro_comp_id": 2936, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2936_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5045": {"pro_comp_id": 2936, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2936_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5046": {"pro_comp_id": 2936, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2936_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5047": {"pro_comp_id": 2936, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2936_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5048": {"pro_comp_id": 2937, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2937_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5049": {"pro_comp_id": 2937, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2937_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5050": {"pro_comp_id": 2937, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2937_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5051": {"pro_comp_id": 2937, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2937_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5052": {"pro_comp_id": 2938, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2938_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5053": {"pro_comp_id": 2938, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2938_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5054": {"pro_comp_id": 2938, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2938_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5055": {"pro_comp_id": 2938, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2938_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCC4=CN(CC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5056": {"pro_comp_id": 2939, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2939_protac.mol2", "smiles": "CC(C(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)N1C=C(CCCN2C=C(C3=CC=C(NC(=O)NC4=NOC(C(C)(C)C)=C4)C=C3)C3=C(N)N=CN=C32)N=N1", "label": -1}, "5057": {"pro_comp_id": 2939, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2939_protac.mol2", "smiles": "CC(C(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)N1C=C(CCCN2C=C(C3=CC=C(NC(=O)NC4=NOC(C(C)(C)C)=C4)C=C3)C3=C(N)N=CN=C32)N=N1", "label": -1}, "5058": {"pro_comp_id": 2939, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2939_protac.mol2", "smiles": "CC(C(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)N1C=C(CCCN2C=C(C3=CC=C(NC(=O)NC4=NOC(C(C)(C)C)=C4)C=C3)C3=C(N)N=CN=C32)N=N1", "label": -1}, "5059": {"pro_comp_id": 2939, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2939_protac.mol2", "smiles": "CC(C(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)N1C=C(CCCN2C=C(C3=CC=C(NC(=O)NC4=NOC(C(C)(C)C)=C4)C=C3)C3=C(N)N=CN=C32)N=N1", "label": -1}, "5060": {"pro_comp_id": 2940, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2940_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5061": {"pro_comp_id": 2940, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2940_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5062": {"pro_comp_id": 2940, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2940_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5063": {"pro_comp_id": 2940, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2940_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5064": {"pro_comp_id": 2941, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2941_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5065": {"pro_comp_id": 2941, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2941_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5066": {"pro_comp_id": 2941, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2941_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5067": {"pro_comp_id": 2941, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2941_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5068": {"pro_comp_id": 2942, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2942_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": 1}, "5069": {"pro_comp_id": 2942, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2942_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5070": {"pro_comp_id": 2942, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2942_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5071": {"pro_comp_id": 2942, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2942_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5072": {"pro_comp_id": 2943, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2943_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5073": {"pro_comp_id": 2943, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2943_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5074": {"pro_comp_id": 2943, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2943_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5075": {"pro_comp_id": 2943, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2943_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5076": {"pro_comp_id": 2944, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2944_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5077": {"pro_comp_id": 2944, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2944_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5078": {"pro_comp_id": 2944, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2944_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5079": {"pro_comp_id": 2944, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2944_protac.mol2", "smiles": "CC(C)(C)C1=CC(NC(=O)NC2=CC=C(C3=CN(CCCCC4=CN(CC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)C=C2)=NO1", "label": -1}, "5080": {"pro_comp_id": 2945, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2945_protac.mol2", "smiles": "CC(C(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)N1C=C(CCCCN2C=C(C3=CC=C(NC(=O)NC4=NOC(C(C)(C)C)=C4)C=C3)C3=C(N)N=CN=C32)N=N1", "label": -1}, "5081": {"pro_comp_id": 2945, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2945_protac.mol2", "smiles": "CC(C(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)N1C=C(CCCCN2C=C(C3=CC=C(NC(=O)NC4=NOC(C(C)(C)C)=C4)C=C3)C3=C(N)N=CN=C32)N=N1", "label": -1}, "5082": {"pro_comp_id": 2945, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2945_protac.mol2", "smiles": "CC(C(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)N1C=C(CCCCN2C=C(C3=CC=C(NC(=O)NC4=NOC(C(C)(C)C)=C4)C=C3)C3=C(N)N=CN=C32)N=N1", "label": -1}, "5083": {"pro_comp_id": 2945, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3_P36888_329_lig_smina_out.mol2", "protac_path": "2945_protac.mol2", "smiles": "CC(C(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)N1C=C(CCCCN2C=C(C3=CC=C(NC(=O)NC4=NOC(C(C)(C)C)=C4)C=C3)C3=C(N)N=CN=C32)N=N1", "label": -1}, "5084": {"pro_comp_id": 2946, "tar_path": "MYC_P01106.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MYC_P01106_330_lig_smina_out.mol2", "protac_path": "2946_protac.mol2", "smiles": "CC(C)C1=CC=C(/C=C2\\SC(=S)N(CCCCCCCCNC(=O)C3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)C2=O)C=C1", "label": -1}, "5085": {"pro_comp_id": 2947, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_331_lig_smina_out.mol2", "protac_path": "2947_protac.mol2", "smiles": "C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC[C@H]1C", "label": -1}, "5086": {"pro_comp_id": 2948, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_331_lig_smina_out.mol2", "protac_path": "2948_protac.mol2", "smiles": "C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC[C@H]1C", "label": -1}, "5087": {"pro_comp_id": 2949, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_331_lig_smina_out.mol2", "protac_path": "2949_protac.mol2", "smiles": "C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC[C@H]1C", "label": -1}, "5088": {"pro_comp_id": 2950, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_331_lig_smina_out.mol2", "protac_path": "2950_protac.mol2", "smiles": "C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCCOC(=O)CCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC[C@H]1C", "label": -1}, "5089": {"pro_comp_id": 2951, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_331_lig_smina_out.mol2", "protac_path": "2951_protac.mol2", "smiles": "C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCCOC(=O)CCOCCOCCN2C=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)CC[C@H]1C", "label": -1}, "5090": {"pro_comp_id": 2952, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MDM2_Q00987_331_lig_smina_out.mol2", "protac_path": "2952_protac.mol2", "smiles": "C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC[C@H]1C", "label": -1}, "5091": {"pro_comp_id": 2953, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2953_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5092": {"pro_comp_id": 2954, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2954_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5093": {"pro_comp_id": 2955, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2955_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5094": {"pro_comp_id": 2956, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2956_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5095": {"pro_comp_id": 2957, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2957_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5096": {"pro_comp_id": 2958, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2958_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5097": {"pro_comp_id": 2959, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2959_protac.mol2", "smiles": "COC1=CC(OCC2=CC=C(C3=CC=CC=C3)C=C2C)=CC(OC)=C1CNCCNC(=O)CCC#CC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "5098": {"pro_comp_id": 2960, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2960_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCCNC(=O)CCCC#CC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "5099": {"pro_comp_id": 2961, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2961_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCCNC(=O)CCCCC#CC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "5100": {"pro_comp_id": 2962, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2962_protac.mol2", "smiles": "COC1=CC(OCC2=CC=C(C3=CC=CC=C3)C=C2C)=CC(OC)=C1CNCCNC(=O)CCC#CC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5101": {"pro_comp_id": 2963, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2963_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCCNC(=O)CCCC#CC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5102": {"pro_comp_id": 2964, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2964_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCCNC(=O)CCCCC#CC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5103": {"pro_comp_id": 2965, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2965_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCC(=O)NCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5104": {"pro_comp_id": 2966, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2966_protac.mol2", "smiles": "COC1=CC(OCC2=CC=C(C3=CC=CC=C3)C(C)=C2)=CC(OC)=C1CNCC(=O)NCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5105": {"pro_comp_id": 2967, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2967_protac.mol2", "smiles": "COC1=CC(OCC2=CC=C(C3=CC=CC=C3)C(C)=C2)=CC(OC)=C1CNCC(=O)NCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5106": {"pro_comp_id": 2968, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2968_protac.mol2", "smiles": "COC1=CC(OCC2=CC=C(C3=CC=CC=C3)C(C)=C2)=CC(OC)=C1CNCC(=O)NCCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5107": {"pro_comp_id": 2969, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2969_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCCC(=O)NCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5108": {"pro_comp_id": 2970, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2970_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCCC(=O)NCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5109": {"pro_comp_id": 2971, "tar_path": "PD-L1_Q9NZQ7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PD-L1_Q9NZQ7_332_lig_smina_out.mol2", "protac_path": "2971_protac.mol2", "smiles": "COC1=CC(OCC2=CC=CC(C3=CC=CC=C3)=C2C)=CC(OC)=C1CNCCC(=O)NCCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5110": {"pro_comp_id": 2972, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2972_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)CCC(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "5111": {"pro_comp_id": 2973, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2973_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)CCC(=O)NCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "5112": {"pro_comp_id": 2974, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2974_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)CCC(=O)NCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "5113": {"pro_comp_id": 2975, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2975_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)CCC(=O)NCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "5114": {"pro_comp_id": 2976, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2976_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)CCC(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "5115": {"pro_comp_id": 2977, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2977_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)CCC(=O)N2CCN(CC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": 0}, "5116": {"pro_comp_id": 2978, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2978_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)CCC(=O)N2CCN(CC(=O)NCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": 0}, "5117": {"pro_comp_id": 2979, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2979_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)CCC(=O)N2CCN(CC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": 0}, "5118": {"pro_comp_id": 2980, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2980_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)CCC(=O)N2CCN(CC(=O)NCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": 0}, "5119": {"pro_comp_id": 2981, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2981_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)CCC(=O)N2CCN(CC(=O)NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": 0}, "5120": {"pro_comp_id": 2982, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2982_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)/C=C/C(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "5121": {"pro_comp_id": 2983, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2983_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)/C=C/C(=O)NCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "5122": {"pro_comp_id": 2984, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2984_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)/C=C/C(=O)NCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "5123": {"pro_comp_id": 2985, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2985_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)/C=C/C(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": 0}, "5124": {"pro_comp_id": 2986, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2986_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)/C=C/C(=O)N2CCN(CC(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "5125": {"pro_comp_id": 2987, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2987_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)/C=C/C(=O)N2CCN(CC(=O)NCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "5126": {"pro_comp_id": 2988, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2988_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)/C=C/C(=O)N2CCN(CC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "5127": {"pro_comp_id": 2989, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_333_lig_smina_out.mol2", "protac_path": "2989_protac.mol2", "smiles": "COC1=CC(Cl)=C(C2=CC(Cl)=CC=C2Cl)C=C1C(=O)N1CCN(C(=O)/C=C/C(=O)N2CCN(CC(=O)NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "5128": {"pro_comp_id": 2990, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_220_lig_smina_out.mol2", "protac_path": "2990_protac.mol2", "smiles": "CC1(N)CCN(C2=CN=C(C3=CC=C(CCOCCOCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C(Cl)=C3Cl)C(N)=N2)CC1", "label": 0}, "5129": {"pro_comp_id": 2991, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_220_lig_smina_out.mol2", "protac_path": "2991_protac.mol2", "smiles": "CC1(N)CCN(C2=CN=C(C3=CC(CCOCCOCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=CC(Cl)=C3Cl)C(N)=N2)CC1", "label": 0}, "5130": {"pro_comp_id": 2992, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_220_lig_smina_out.mol2", "protac_path": "2992_protac.mol2", "smiles": "CC1(N)CCN(C2=CN=C(C3=CC=C(OCCOCCOCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C(Cl)=C3Cl)C(N)=N2)CC1", "label": 0}, "5131": {"pro_comp_id": 2993, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_220_lig_smina_out.mol2", "protac_path": "2993_protac.mol2", "smiles": "CC1(N)CCN(C2=CN=C(C3=CC(OCCOCCOCCOCCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=CC(Cl)=C3Cl)C(N)=N2)CC1", "label": 0}, "5132": {"pro_comp_id": 2994, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_334_lig_smina_out.mol2", "protac_path": "2994_protac.mol2", "smiles": "CC1=NC(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)=C(CO)N=C1C1=CC=C(OCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(Cl)=C1Cl", "label": -1}, "5133": {"pro_comp_id": 2994, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_334_lig_smina_out.mol2", "protac_path": "2994_protac.mol2", "smiles": "CC1=NC(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)=C(CO)N=C1C1=CC=C(OCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(Cl)=C1Cl", "label": -1}, "5134": {"pro_comp_id": 2995, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_334_lig_smina_out.mol2", "protac_path": "2995_protac.mol2", "smiles": "CC1=NC(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)=C(CO)N=C1C1=CC=C(OCCOCCOCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(Cl)=C1Cl", "label": -1}, "5135": {"pro_comp_id": 2995, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_334_lig_smina_out.mol2", "protac_path": "2995_protac.mol2", "smiles": "CC1=NC(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)=C(CO)N=C1C1=CC=C(OCCOCCOCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(Cl)=C1Cl", "label": -1}, "5136": {"pro_comp_id": 2996, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_334_lig_smina_out.mol2", "protac_path": "2996_protac.mol2", "smiles": "CC1=NC(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)=C(CO)N=C1C1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(Cl)=C1Cl", "label": -1}, "5137": {"pro_comp_id": 2996, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SHP2_Q06124_334_lig_smina_out.mol2", "protac_path": "2996_protac.mol2", "smiles": "CC1=NC(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)=C(CO)N=C1C1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(Cl)=C1Cl", "label": -1}, "5138": {"pro_comp_id": 2997, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "2997_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5139": {"pro_comp_id": 2998, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "2998_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5140": {"pro_comp_id": 2999, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "2999_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5141": {"pro_comp_id": 3000, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3000_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5142": {"pro_comp_id": 3001, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3001_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5143": {"pro_comp_id": 3002, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3002_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5144": {"pro_comp_id": 3003, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3003_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5145": {"pro_comp_id": 3004, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3004_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5146": {"pro_comp_id": 3005, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3005_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5147": {"pro_comp_id": 3006, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3006_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5148": {"pro_comp_id": 3007, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3007_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5149": {"pro_comp_id": 3008, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3008_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5150": {"pro_comp_id": 3009, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3009_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5151": {"pro_comp_id": 3010, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3010_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5152": {"pro_comp_id": 3011, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3011_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCOCCOCC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5153": {"pro_comp_id": 3012, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3012_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCOCCOCCOCC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5154": {"pro_comp_id": 3013, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3013_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCCC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5155": {"pro_comp_id": 3014, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3014_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCCCCC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5156": {"pro_comp_id": 3015, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3015_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCCCCCCC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5157": {"pro_comp_id": 3016, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "3016_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCC(=O)NCCCCCCCCCCC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "5158": {"pro_comp_id": 3017, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3017_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOC3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5159": {"pro_comp_id": 3018, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3018_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCOC3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5160": {"pro_comp_id": 3019, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3019_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COC3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5161": {"pro_comp_id": 3020, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3020_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5162": {"pro_comp_id": 3021, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3021_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5163": {"pro_comp_id": 3022, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3022_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5164": {"pro_comp_id": 3023, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3023_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CCOC(C)C5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5165": {"pro_comp_id": 3024, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3024_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CCOCC5C)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5166": {"pro_comp_id": 3025, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3025_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CC(C)OC(C)C5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5167": {"pro_comp_id": 3026, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3026_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CC(C)OCC5C)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5168": {"pro_comp_id": 3027, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3027_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CCOC(C)(C)C5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5169": {"pro_comp_id": 3028, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3028_protac.mol2", "smiles": "CCC1COCCN1C1=NC(C2=CC=C(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=CS1", "label": -1}, "5170": {"pro_comp_id": 3029, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3029_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CC6CCC(C5)O6)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5171": {"pro_comp_id": 3030, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3030_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CC6(COC6)C5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5172": {"pro_comp_id": 3031, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3031_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CCC6(COC6)C5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5173": {"pro_comp_id": 3032, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3032_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CC6(CCOCC6)C5)=N4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5174": {"pro_comp_id": 3033, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3033_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5175": {"pro_comp_id": 3034, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3034_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CCOCC5)=N4)C(F)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5176": {"pro_comp_id": 3035, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3035_protac.mol2", "smiles": "COC1=C(C2=CSC(N3CCOCC3)=N2)C=CC(OCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=C1F", "label": 0}, "5177": {"pro_comp_id": 3036, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3036_protac.mol2", "smiles": "CC1=CC(OCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1C1=CSC(N2CCOCC2)=N1", "label": -1}, "5178": {"pro_comp_id": 3037, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3037_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3[N+](=O)[O-])C(C)(C)C)C=C2)SC=N1", "label": -1}, "5179": {"pro_comp_id": 3038, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3038_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3N)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5180": {"pro_comp_id": 3039, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3039_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOC3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3)=C2)SC=N1", "label": -1}, "5181": {"pro_comp_id": 3040, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3040_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCOC3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3)=C2)SC=N1", "label": -1}, "5182": {"pro_comp_id": 3041, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3041_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCOC3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3)=C2)SC=N1", "label": -1}, "5183": {"pro_comp_id": 3042, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3042_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCOC3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3)=C2)SC=N1", "label": -1}, "5184": {"pro_comp_id": 3043, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3043_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCCCOC3=CC=C(C4=CSC(N5CCOCC5)=N4)C=C3)=C2)SC=N1", "label": -1}, "5185": {"pro_comp_id": 3044, "tar_path": "TACC3_Q9Y6A5.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "TACC3_Q9Y6A5_335_lig_smina_out.mol2", "protac_path": "3044_protac.mol2", "smiles": "CC(C)CNC1=CC=NC(NCC2=CSC(C3=CC=C(C(=O)NCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC4=CC=CC=C4)C=C3)=N2)=N1", "label": -1}, "5186": {"pro_comp_id": 3045, "tar_path": "TACC3_Q9Y6A5.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "TACC3_Q9Y6A5_335_lig_smina_out.mol2", "protac_path": "3045_protac.mol2", "smiles": "CC(C)CNC1=CC=NC(NCC2=CSC(C3=CC=C(C(=O)NCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC4=CC=CC=C4)C=C3)=N2)=N1", "label": -1}, "5194": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": 1}, "5195": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5196": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5197": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5198": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5199": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5200": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5201": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5202": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5203": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5204": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5205": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5206": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5207": {"pro_comp_id": 3053, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3053_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5208": {"pro_comp_id": 3054, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_337_lig_smina_out.mol2", "protac_path": "3054_protac.mol2", "smiles": "CC1=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCC(N6CC7=CC8=C(C=C7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)C=C4)CC3)C2C)C=CC(C#N)=C1Cl", "label": 1}, "5209": {"pro_comp_id": 3055, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_337_lig_smina_out.mol2", "protac_path": "3055_protac.mol2", "smiles": "CC1=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCC(CN6CC7=CC8=C(C=C7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)C=C4)CC3)C2C)C=CC(C#N)=C1Cl", "label": 1}, "5210": {"pro_comp_id": 3056, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3056_protac.mol2", "smiles": "COC1(CN2CC3=CC4=C(C=C3C2)C(=O)N(C2CCC(=O)NC2=O)C4=O)CCN(C(=O)C2=CC=C(N3CCC4(CC3)C[C@H](C)N(C3=CC=C(C#N)C(Cl)=C3)C4)C=C2)CC1", "label": 1}, "5211": {"pro_comp_id": 3056, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3056_protac.mol2", "smiles": "COC1(CN2CC3=CC4=C(C=C3C2)C(=O)N(C2CCC(=O)NC2=O)C4=O)CCN(C(=O)C2=CC=C(N3CCC4(CC3)C[C@H](C)N(C3=CC=C(C#N)C(Cl)=C3)C4)C=C2)CC1", "label": -1}, "5212": {"pro_comp_id": 3057, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_338_lig_smina_out.mol2", "protac_path": "3057_protac.mol2", "smiles": "CC[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(N5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": 1}, "5213": {"pro_comp_id": 3058, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_338_lig_smina_out.mol2", "protac_path": "3058_protac.mol2", "smiles": "CC[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": 1}, "5214": {"pro_comp_id": 3059, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3059_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": 1}, "5215": {"pro_comp_id": 3059, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3059_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5216": {"pro_comp_id": 3060, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_76_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3060_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(F)(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": 1}, "5217": {"pro_comp_id": 3061, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3061_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC5(CC4)CC(N4CC6=CC7=C(C=C6C4)C(=O)N(C4CCC(=O)NC4=O)C7=O)C5)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": 1}, "5218": {"pro_comp_id": 3062, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3062_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(CC(=O)N5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": 1}, "5219": {"pro_comp_id": 3063, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3063_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(C(=O)CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": 1}, "5220": {"pro_comp_id": 3064, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_76_lig_smina_out.mol2", "war_path": "AR_P10275_336_lig_smina_out.mol2", "protac_path": "3064_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(C(=O)CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": 1}, "5221": {"pro_comp_id": 3065, "tar_path": "IRAK1_P51617.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK1_P51617_339_lig_smina_out.mol2", "protac_path": "3065_protac.mol2", "smiles": "COC1=CC(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC(=O)C1=CC=CC(C2=CC=N[NH]2)=N1", "label": 1}, "5222": {"pro_comp_id": 3066, "tar_path": "IRAK1_P51617.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "IRAK1_P51617_339_lig_smina_out.mol2", "protac_path": "3066_protac.mol2", "smiles": "COC1=CC(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC(=O)C1=CC=CC(C2=CC=N[NH]2)=N1", "label": 1}, "5223": {"pro_comp_id": 3067, "tar_path": "IRAK1_P51617.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK1_P51617_339_lig_smina_out.mol2", "protac_path": "3067_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC(=O)C1=CC=CC(C2=CC=N[NH]2)=N1", "label": 1}, "5224": {"pro_comp_id": 3068, "tar_path": "IRAK1_P51617.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "IRAK1_P51617_339_lig_smina_out.mol2", "protac_path": "3068_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC(=O)C1=CC=CC(C2=CC=N[NH]2)=N1", "label": 1}, "5225": {"pro_comp_id": 3069, "tar_path": "IRAK1_P51617.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IRAK1_P51617_339_lig_smina_out.mol2", "protac_path": "3069_protac.mol2", "smiles": "COC1=CC(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3F)C(C)(C)C)CC2)=CC=C1NC(=O)C1=CC=CC(C2=CC=N[NH]2)=N1", "label": 1}, "5226": {"pro_comp_id": 3070, "tar_path": "IRAK1_P51617.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "IRAK1_P51617_339_lig_smina_out.mol2", "protac_path": "3070_protac.mol2", "smiles": "COC1=CC(N2CC[C@@H](OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C[C@@H]2C)=CC=C1NC(=O)C1=CC=CC(C2=CC=N[NH]2)=N1", "label": 1}, "5227": {"pro_comp_id": 3071, "tar_path": "IRAK1_P51617.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "IRAK1_P51617_339_lig_smina_out.mol2", "protac_path": "3071_protac.mol2", "smiles": "COC1=CC(N2CC[C@@H](OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)[C@H](C)C2)=CC=C1NC(=O)C1=CC=CC(C2=CC=N[NH]2)=N1", "label": 1}, "5228": {"pro_comp_id": 3072, "tar_path": "IRAK1_P51617.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "IRAK1_P51617_339_lig_smina_out.mol2", "protac_path": "3072_protac.mol2", "smiles": "COC1=CC(N2CC[C@H](OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)[C@@H](C)C2)=CC=C1NC(=O)C1=CC=CC(C2=CC=N[NH]2)=N1", "label": 1}, "5229": {"pro_comp_id": 3073, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "JAK2_O60674_341_lig_smina_out.mol2", "protac_path": "3073_protac.mol2", "smiles": "CCCN1C=C(C2=NC(NC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC3=C2C=C[NH]3)C=N1", "label": -1}, "5230": {"pro_comp_id": 3074, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "JAK2_O60674_341_lig_smina_out.mol2", "protac_path": "3074_protac.mol2", "smiles": "CCCN1C=C(C2=NC(NC3=CC=C(C(=O)NCCCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3)=NC3=C2C=C[NH]3)C=N1", "label": -1}, "5231": {"pro_comp_id": 3075, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "JAK2_O60674_341_lig_smina_out.mol2", "protac_path": "3075_protac.mol2", "smiles": "CCCN1C=C(C2=NC(NC3=CC=C(C(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC3=C2C=C[NH]3)C=N1", "label": -1}, "5232": {"pro_comp_id": 3076, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "JAK2_O60674_341_lig_smina_out.mol2", "protac_path": "3076_protac.mol2", "smiles": "CCCN1C=C(C2=NC(NC3=CC=C(C(=O)NCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC3=C2C=C[NH]3)C=N1", "label": -1}, "5233": {"pro_comp_id": 3077, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "JAK2_O60674_341_lig_smina_out.mol2", "protac_path": "3077_protac.mol2", "smiles": "CCCN1C=C(C2=NC(NC3=CC=C(C(=O)NCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC3=C2C=C[NH]3)C=N1", "label": -1}, "5234": {"pro_comp_id": 3078, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "JAK2_O60674_341_lig_smina_out.mol2", "protac_path": "3078_protac.mol2", "smiles": "CCCN1C=C(C2=NC(NC3=CC=C(C(=O)NCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC3=C2C=C[NH]3)C=N1", "label": -1}, "5235": {"pro_comp_id": 3079, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "JAK2_O60674_341_lig_smina_out.mol2", "protac_path": "3079_protac.mol2", "smiles": "CCCN1C=C(C2=NC(NC3=CC=C(C(=O)NCCOCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC3=C2C=C[NH]3)C=N1", "label": -1}, "5236": {"pro_comp_id": 3080, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "JAK2_O60674_341_lig_smina_out.mol2", "protac_path": "3080_protac.mol2", "smiles": "CCCN1C=C(C2=NC(NC3=CC=C(C(=O)NCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC3=C2C=C[NH]3)C=N1", "label": -1}, "5237": {"pro_comp_id": 3081, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "JAK2_O60674_341_lig_smina_out.mol2", "protac_path": "3081_protac.mol2", "smiles": "CCCN1C=C(C2=NC(NC3=CC=C(C(=O)NCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC3=C2C=C[NH]3)C=N1", "label": -1}, "5238": {"pro_comp_id": 3082, "tar_path": "JAK2_O60674.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "JAK2_O60674_340_lig_smina_out.mol2", "protac_path": "3082_protac.mol2", "smiles": "N#CC[C@H](C1CCCC1)N1C=C(C2=NC(NC3=CC=C(C(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)=NC3=C2C=C[NH]3)C=N1", "label": -1}, "5239": {"pro_comp_id": 3083, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_342_lig_smina_out.mol2", "protac_path": "3083_protac.mol2", "smiles": "NC(=O)C1=C2NCC[C@@H](C3CCN(C(=O)C4=CN(CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1", "label": 1}, "5240": {"pro_comp_id": 3084, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_Q06187_342_lig_smina_out.mol2", "protac_path": "3084_protac.mol2", "smiles": "NC(=O)C1=C2NCC[C@@H](C3CCN(C(=O)C4=CN(CCOCCOCCOCCOCCOCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)N=N4)CC3)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1", "label": 1}, "5241": {"pro_comp_id": 3085, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_342_lig_smina_out.mol2", "protac_path": "3085_protac.mol2", "smiles": "NC(=O)C1=C2NCC[C@@H](C3CCN(C(=O)C4=CN(CCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1", "label": 1}, "5242": {"pro_comp_id": 3086, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_342_lig_smina_out.mol2", "protac_path": "3086_protac.mol2", "smiles": "NC(=O)C1=C2NCC[C@@H](C3CCN(C(=O)C4=CN(CCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1", "label": 0}, "5243": {"pro_comp_id": 3087, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_Q06187_342_lig_smina_out.mol2", "protac_path": "3087_protac.mol2", "smiles": "NC(=O)C1=C2NCC[C@@H](C3CCN(C(=O)C4=CN(CCOCCOCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)N=N4)CC3)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1", "label": 1}, "5244": {"pro_comp_id": 3088, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_342_lig_smina_out.mol2", "protac_path": "3088_protac.mol2", "smiles": "NC(=O)C1=C2NCC[C@@H](C3CCN(C(=O)CCC4=CC=C(N5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=C4)CC3)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1", "label": 1}, "5245": {"pro_comp_id": 3089, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_Q06187_342_lig_smina_out.mol2", "protac_path": "3089_protac.mol2", "smiles": "NC(=O)C1=C2NCC[C@@H](C3CCN(C(=O)CCCC4=CC=C(NC(=O)CNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C=C4)CC3)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1", "label": 1}, "5246": {"pro_comp_id": 3090, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_Q06187_342_lig_smina_out.mol2", "protac_path": "3090_protac.mol2", "smiles": "NC(=O)C1=C2NCC[C@@H](C3CCN(C(=O)CCN4CCN(C(=O)CNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1", "label": 1}, "5247": {"pro_comp_id": 3091, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_342_lig_smina_out.mol2", "protac_path": "3091_protac.mol2", "smiles": "CN(CCC(=O)N1CCC([C@@H]2CCNC3=C(C(N)=O)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1)CC1CCN(C2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": 1}, "5248": {"pro_comp_id": 3092, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_342_lig_smina_out.mol2", "protac_path": "3092_protac.mol2", "smiles": "NC(=O)C1=C2NCC[C@@H](C3CCN(C(=O)CCC4CCC(N5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)CC3)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1", "label": 1}, "5249": {"pro_comp_id": 3093, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_Q06187_342_lig_smina_out.mol2", "protac_path": "3093_protac.mol2", "smiles": "NC(=O)C1=C2NCC[C@@H](C3CCN(C(=O)CCCN4CCN(C(=O)CNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1", "label": 1}, "5250": {"pro_comp_id": 3094, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_77_lig_smina_out.mol2", "war_path": "BTK_Q06187_342_lig_smina_out.mol2", "protac_path": "3094_protac.mol2", "smiles": "CN(CC1CCN(C(=O)C2=CC=C(N3CCC(=O)NC3=O)C=C2)CC1)C1CC(C(=O)N2CCC([C@@H]3CCNC4=C(C(N)=O)C(C5=CC=C(OC6=CC=CC=C6)C=C5)=NN43)CC2)C1", "label": 1}, "5251": {"pro_comp_id": 3095, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_78_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_343_lig_smina_out.mol2", "protac_path": "3095_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C(C)=C2C)=CC(OC)=C1CCN1CCC(OC2CCN(C(=O)C3=CC=C(Cl)C(N4CCC(=O)NC4=O)=C3)CC2)CC1", "label": 1}, "5252": {"pro_comp_id": 3096, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_78_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "3096_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CCN1CCC(OC2CCN(C(=O)C3=CC=C(Cl)C(N4CCC(=O)NC4=O)=C3)CC2)CC1", "label": 1}, "5253": {"pro_comp_id": 3097, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_78_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_344_lig_smina_out.mol2", "protac_path": "3097_protac.mol2", "smiles": "CCCCN1C=C(C2=CC=C(OC3CCN(CC4CCN(C(=O)C5=CC=C(Cl)C(N6CCC(=O)NC6=O)=C5)CC4)CC3)C(OC)=C2)C2=CC=NC=C2C1=O", "label": 1}, "5254": {"pro_comp_id": 3098, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_78_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_345_lig_smina_out.mol2", "protac_path": "3098_protac.mol2", "smiles": "CCCCN1C=C(C2=CC(OC)=C(OC3CCN(CC4CCN(C(=O)C5=CC=C(Cl)C(N6CCC(=O)NC6=O)=C5)CC4)CC3)C(OC)=C2)C2=CC=NC=C2C1=O", "label": 1}, "5255": {"pro_comp_id": 3099, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_79_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_344_lig_smina_out.mol2", "protac_path": "3099_protac.mol2", "smiles": "CCCCN1C=C(C2=CC=C(O[C@H]3CCN(CC4CCN(C(=O)C5=CC=C(OC)C(N6CCC(=O)NC6=O)=C5)CC4)C[C@@H]3F)C(OC)=C2)C2=CC=NC=C2C1=O", "label": 1}, "5256": {"pro_comp_id": 3100, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_79_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_346_lig_smina_out.mol2", "protac_path": "3100_protac.mol2", "smiles": "CCCCN1C=C(C2=CC(F)=C(O[C@H]3CCN(CC4CCN(C(=O)C5=CC=C(OC)C(N6CCC(=O)NC6=O)=C5)CC4)C[C@@H]3F)C(F)=C2)C2=CC=NC=C2C1=O", "label": 1}, "5257": {"pro_comp_id": 3101, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_347_lig_smina_out.mol2", "protac_path": "3101_protac.mol2", "smiles": "NC1=NN=C(C2=CC=CC=C2O)C=C1N1CCN(C2=CC=CC(CN3CCN(C(=O)C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)=C2)C2(CC2)C1", "label": 1}, "5258": {"pro_comp_id": 3102, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "3102_protac.mol2", "smiles": "NC1=NN=C(C2=CC=CC=C2O)C=C1N1CC2CCC(C1)N2C1=CC=CC(OCCN2CCN(CC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)=C1", "label": 1}, "5259": {"pro_comp_id": 3103, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "3103_protac.mol2", "smiles": "NC1=NN=C(C2=CC=CC=C2O)C=C1N1CC2CCC(C1)N2C1=CC=CC(OCCN2CCN(CCCC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)=C1", "label": 1}, "5260": {"pro_comp_id": 3104, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_80_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_349_lig_smina_out.mol2", "protac_path": "3104_protac.mol2", "smiles": "NC1=NN=C(C2=CC=CC=C2O)C=C1N1CC(OC2=CC=CC(CN3CCN(C(=O)CN4CCC(C5=CC=C(NC6CCC(=O)NC6=O)C=C5)CC4)CC3)=C2)C1", "label": 1}, "5261": {"pro_comp_id": 3105, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "3105_protac.mol2", "smiles": "NC1=NN=C(C2=CC(F)=CC=C2O)C=C1N1CC2CCC(C1)N2C1=CC=CC(CN2CCN(C(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)=C1", "label": 1}, "5262": {"pro_comp_id": 3106, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_350_lig_smina_out.mol2", "protac_path": "3106_protac.mol2", "smiles": "NC1=NN=C(C2=CC=CC=C2O)C=C1N1CCC(C(=O)N2CCC(C(=O)N3CCN(C4=CC=C(C5CCC(=O)NC5=O)C=C4)CC3)CC2)(C2=CC=CC=C2)CC1", "label": 1}, "5263": {"pro_comp_id": 3107, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_351_lig_smina_out.mol2", "protac_path": "3107_protac.mol2", "smiles": "CCN(C)S(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)CCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)N=C4)C=C23)=C1F", "label": 1}, "5264": {"pro_comp_id": 3108, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_351_lig_smina_out.mol2", "protac_path": "3108_protac.mol2", "smiles": "CCN(C)S(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)[C@H]6C[C@H](NC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)N=C4)C=C23)=C1F", "label": 1}, "5265": {"pro_comp_id": 3109, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_351_lig_smina_out.mol2", "protac_path": "3109_protac.mol2", "smiles": "CCN(C)S(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)CCCOC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)CC5)N=C4)C=C23)=C1F", "label": 1}, "5266": {"pro_comp_id": 3110, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_351_lig_smina_out.mol2", "protac_path": "3110_protac.mol2", "smiles": "CCN(C)S(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CN=C(N5CCN(C(=O)CCCOC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)CC5)N=C4)C=C23)=C1F", "label": 1}, "5267": {"pro_comp_id": 3111, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_351_lig_smina_out.mol2", "protac_path": "3111_protac.mol2", "smiles": "CCN(C)S(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)[C@H]6C[C@H](NC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)C=C4)C=C23)=C1F", "label": 1}, "5268": {"pro_comp_id": 3112, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_351_lig_smina_out.mol2", "protac_path": "3112_protac.mol2", "smiles": "CCN(C)S(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)CCCOC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)C=C23)=C1F", "label": 1}, "5269": {"pro_comp_id": 3113, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "3113_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CCCCCCCCCN2CCN(C(=O)N3C(C4=CC=C(C(C)(C)C)C=C4OCC)=NC(C4=CC=C(Cl)C=C4)C3C3=CC=C(Cl)C=C3)CC2)CC1", "label": -1}, "5270": {"pro_comp_id": 3114, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "3114_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CCCCCC(=O)N2CCN(C(=O)N3C(C4=CC=C(C(C)(C)C)C=C4OCC)=NC(C4=CC=C(Cl)C=C4)C3C3=CC=C(Cl)C=C3)CC2)CC1", "label": -1}, "5271": {"pro_comp_id": 3115, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "3115_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CCCCCCCC(=O)N2CCN(C(=O)N3C(C4=CC=C(C(C)(C)C)C=C4OCC)=NC(C4=CC=C(Cl)C=C4)C3C3=CC=C(Cl)C=C3)CC2)CC1", "label": -1}, "5272": {"pro_comp_id": 3116, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "3116_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CCCCCCCCCC(=O)N2CCN(C(=O)N3C(C4=CC=C(C(C)(C)C)C=C4OCC)=NC(C4=CC=C(Cl)C=C4)C3C3=CC=C(Cl)C=C3)CC2)CC1", "label": -1}, "5273": {"pro_comp_id": 3117, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "3117_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CCCCCCCCCCCCCCC(=O)N2CCN(C(=O)N3C(C4=CC=C(C(C)(C)C)C=C4OCC)=NC(C4=CC=C(Cl)C=C4)C3C3=CC=C(Cl)C=C3)CC2)CC1", "label": -1}, "5274": {"pro_comp_id": 3118, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "3118_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)COCCOCC(=O)N2CCN(C(=O)N3C(C4=CC=C(C(C)(C)C)C=C4OCC)=NC(C4=CC=C(Cl)C=C4)C3C3=CC=C(Cl)C=C3)CC2)CC1", "label": -1}, "5275": {"pro_comp_id": 3119, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "MDM2_Q00987_68_lig_smina_out.mol2", "protac_path": "3119_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)COCCOCCOCC(=O)N2CCN(C(=O)N3C(C4=CC=C(C(C)(C)C)C=C4OCC)=NC(C4=CC=C(Cl)C=C4)C3C3=CC=C(Cl)C=C3)CC2)CC1", "label": -1}, "5276": {"pro_comp_id": 3120, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "MDM2_Q00987_352_lig_smina_out.mol2", "protac_path": "3120_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC(=O)NCCOCCOCCOCCNC(=O)CN2CCN(C(=O)N3C(C4=CC=C(C(C)(C)C)C=C4OCC)=NC(C4=CC=C(Cl)C=C4)C3C3=CC=C(Cl)C=C3)CC2=O)C(=O)C1", "label": 0}, "5277": {"pro_comp_id": 3121, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "MDM2_Q00987_352_lig_smina_out.mol2", "protac_path": "3121_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC(=O)NCCOCCOCCNC(=O)CN2CCN(C(=O)N3C(C4=CC=C(C(C)(C)C)C=C4OCC)=NC(C4=CC=C(Cl)C=C4)C3C3=CC=C(Cl)C=C3)CC2=O)C(=O)C1", "label": -1}, "5278": {"pro_comp_id": 3122, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "MDM2_Q00987_352_lig_smina_out.mol2", "protac_path": "3122_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC(=O)NCCOCCNC(=O)CN2CCN(C(=O)N3C(C4=CC=C(C(C)(C)C)C=C4OCC)=NC(C4=CC=C(Cl)C=C4)C3C3=CC=C(Cl)C=C3)CC2=O)C(=O)C1", "label": -1}, "5279": {"pro_comp_id": 3123, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_46_lig_smina_out.mol2", "war_path": "MDM2_Q00987_353_lig_smina_out.mol2", "protac_path": "3123_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=N[C@@H](C2=CC=C(Cl)C=C2)[C@@H](C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC(=O)NCCOCCOCCOCCNC(=O)CN2CCN(C(=O)N3C(C4=CC=C(C(C)(C)C)C=C4OCC)=N[C@@H](C4=CC=C(Cl)C=C4)[C@H]3C3=CC=C(Cl)C=C3)CC2=O)C(=O)C1", "label": -1}, "5280": {"pro_comp_id": 3124, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "MDM2_Q00987_354_lig_smina_out.mol2", "protac_path": "3124_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=N[C@H](C2=CC=C(Cl)C=C2)[C@H](C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC(=O)NCCOCCOCCOCCNC(=O)CN2CCN(C(=O)N3C(C4=CC=C(C(C)(C)C)C=C4OCC)=N[C@H](C4=CC=C(Cl)C=C4)[C@@H]3C3=CC=C(Cl)C=C3)CC2=O)C(=O)C1", "label": -1}, "5281": {"pro_comp_id": 3125, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "MDM2_Q00987_353_lig_smina_out.mol2", "protac_path": "3125_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=N[C@H](C2=CC=C(Cl)C=C2)[C@H](C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(CC(=O)NCCOCCOCCOCCNC(=O)CN2CCN(C(=O)N3C(C4=CC=C(C(C)(C)C)C=C4OCC)=N[C@@H](C4=CC=C(Cl)C=C4)[C@H]3C3=CC=C(Cl)C=C3)CC2=O)C(=O)C1", "label": -1}, "5300": {"pro_comp_id": 3144, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_356_lig_smina_out.mol2", "protac_path": "3144_protac.mol2", "smiles": "C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCCCOCCOCCOCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "5301": {"pro_comp_id": 3145, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_356_lig_smina_out.mol2", "protac_path": "3145_protac.mol2", "smiles": "C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "5302": {"pro_comp_id": 3146, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HMGCR_P04035_356_lig_smina_out.mol2", "protac_path": "3146_protac.mol2", "smiles": "C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "5303": {"pro_comp_id": 3147, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HMGCR_P04035_356_lig_smina_out.mol2", "protac_path": "3147_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)O[C@H]3C[C@@H](C)C=C4C=C[C@H](C)[C@H](CC[C@@H]5C[C@@H](O)CC(=O)O5)[C@H]43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5304": {"pro_comp_id": 3148, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HMGCR_P04035_356_lig_smina_out.mol2", "protac_path": "3148_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)O[C@H]3C[C@@H](C)C=C4C=C[C@H](C)[C@H](CC[C@@H]5C[C@@H](O)CC(=O)O5)[C@H]43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5305": {"pro_comp_id": 3149, "tar_path": "HMGCR_P04035.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HMGCR_P04035_356_lig_smina_out.mol2", "protac_path": "3149_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)O[C@H]3C[C@@H](C)C=C4C=C[C@H](C)[C@H](CCC(O)C[C@@H](O)CC(=O)O)[C@H]43)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5306": {"pro_comp_id": 3150, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_164_lig_smina_out.mol2", "protac_path": "3150_protac.mol2", "smiles": "CC1=NN=C2N1C1=CC=C(C3=CN(CCCCCCCN4CCC(C5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)N=C3)C=C1C(C1=CC=C(Cl)C=C1)=NC21CC1", "label": 1}, "5307": {"pro_comp_id": 3151, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "3151_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "5308": {"pro_comp_id": 3151, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "3151_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "5309": {"pro_comp_id": 3152, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "3152_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCC(=O)NCC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "5310": {"pro_comp_id": 3152, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "3152_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCC(=O)NCC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "5311": {"pro_comp_id": 3153, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "3153_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "5312": {"pro_comp_id": 3153, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "3153_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "5313": {"pro_comp_id": 3154, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3154_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)NCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(F)=C1", "label": -1}, "5314": {"pro_comp_id": 3155, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3155_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)NCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(F)=C1", "label": -1}, "5315": {"pro_comp_id": 3156, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3156_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(F)=C1", "label": -1}, "5316": {"pro_comp_id": 3157, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3157_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)NCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(F)=C1", "label": -1}, "5317": {"pro_comp_id": 3158, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3158_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C(=O)NCCCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(F)=C1", "label": -1}, "5318": {"pro_comp_id": 3159, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3159_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2=CC=C(OCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1", "label": -1}, "5319": {"pro_comp_id": 3160, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3160_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2=CC=C(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1", "label": -1}, "5320": {"pro_comp_id": 3161, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3161_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2=CC=C(OCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1", "label": -1}, "5321": {"pro_comp_id": 3162, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3162_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2=CC=C(OCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1", "label": -1}, "5322": {"pro_comp_id": 3163, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3163_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2=CC=C(OCCCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1", "label": -1}, "5323": {"pro_comp_id": 3164, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3164_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2CCN(C(=O)COCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1", "label": -1}, "5324": {"pro_comp_id": 3165, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3165_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2CCN(C(=O)COCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1", "label": -1}, "5325": {"pro_comp_id": 3166, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3166_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2CCN(C(=O)CCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1", "label": -1}, "5326": {"pro_comp_id": 3167, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3167_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2CCN(C(=O)CCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1", "label": -1}, "5327": {"pro_comp_id": 3168, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3168_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2CCN(C(=O)CCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1", "label": -1}, "5328": {"pro_comp_id": 3169, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3169_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2=CC=C(OCC#CC3=CC=C(C(=O)N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)C=C2)C=C1", "label": -1}, "5329": {"pro_comp_id": 3170, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3170_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2=CC=C(OCC#CC3=CC=C(C(=O)N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C5)CC4)C=C3)C=C2)C=C1", "label": -1}, "5330": {"pro_comp_id": 3171, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3171_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2=CC=C(O[C@@H]3CCN(C(=O)C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C3)C=C2)C=C1", "label": 1}, "5331": {"pro_comp_id": 3172, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_11_lig_smina_out.mol2", "protac_path": "3172_protac.mol2", "smiles": "CC1(C)C(=O)N(C2=CC=C(C#N)C(C(F)(F)F)=C2)C(=S)N1C1=CC=C(C2=CC=C(O[C@H]3CCN(C(=O)C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C3)C=C2)C=C1", "label": -1}, "5332": {"pro_comp_id": 3173, "tar_path": "SF3B1_O75533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SF3B1_O75533_357_lig_smina_out.mol2", "protac_path": "3173_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCNC(=O)C4=CSC(NC5=CC=C(Cl)C=C5)=N4)=C3C2=O)C(=O)N1", "label": 0}, "5333": {"pro_comp_id": 3173, "tar_path": "SF3B1_O75533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SF3B1_O75533_357_lig_smina_out.mol2", "protac_path": "3173_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCNC(=O)C4=CSC(NC5=CC=C(Cl)C=C5)=N4)=C3C2=O)C(=O)N1", "label": -1}, "5334": {"pro_comp_id": 3174, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3174_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN(CCOCCOCCOCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": 1}, "5335": {"pro_comp_id": 3174, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3174_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN(CCOCCOCCOCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": 1}, "5336": {"pro_comp_id": 3174, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3174_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN(CCOCCOCCOCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": 1}, "5337": {"pro_comp_id": 3174, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3174_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN(CCOCCOCCOCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": 1}, "5338": {"pro_comp_id": 3174, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3174_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN(CCOCCOCCOCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": 1}, "5339": {"pro_comp_id": 3174, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3174_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN(CCOCCOCCOCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": 1}, "5340": {"pro_comp_id": 3174, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3174_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CN(CCOCCOCCOCCCC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)N=N2)C1", "label": -1}, "5341": {"pro_comp_id": 3175, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3175_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "5342": {"pro_comp_id": 3176, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3176_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C1", "label": -1}, "5343": {"pro_comp_id": 3177, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3177_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "5344": {"pro_comp_id": 3178, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3178_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C1", "label": -1}, "5345": {"pro_comp_id": 3179, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3179_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C1", "label": -1}, "5346": {"pro_comp_id": 3180, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3180_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "5347": {"pro_comp_id": 3181, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3181_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C1", "label": 1}, "5348": {"pro_comp_id": 3182, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3182_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "5349": {"pro_comp_id": 3183, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3183_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C1", "label": -1}, "5350": {"pro_comp_id": 3184, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3184_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "5351": {"pro_comp_id": 3185, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3185_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C1", "label": -1}, "5352": {"pro_comp_id": 3186, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3186_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "5353": {"pro_comp_id": 3187, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3187_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCCCCCCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C1", "label": -1}, "5354": {"pro_comp_id": 3188, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3188_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)CCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C1", "label": -1}, "5355": {"pro_comp_id": 3189, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "3189_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCOCCOCCOCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5356": {"pro_comp_id": 3190, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_358_lig_smina_out.mol2", "protac_path": "3190_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCNC(=O)C4=CC=CC(SCC5=CN(C6=CC=CC(C(=O)NO)=C6)N=N5)=C4)=C3C2=O)C(=O)N1", "label": -1}, "5357": {"pro_comp_id": 3191, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_358_lig_smina_out.mol2", "protac_path": "3191_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCNC(=O)C4=CC=CC(SCC5=CN(C6=CC=CC(C(=O)NO)=C6)N=N5)=C4)=C3C2=O)C(=O)N1", "label": -1}, "5358": {"pro_comp_id": 3192, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_358_lig_smina_out.mol2", "protac_path": "3192_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCCCCNC(=O)C4=CC=CC(SCC5=CN(C6=CC=CC(C(=O)NO)=C6)N=N5)=C4)=C3C2=O)C(=O)N1", "label": 0}, "5359": {"pro_comp_id": 3193, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_358_lig_smina_out.mol2", "protac_path": "3193_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCCCCNC(=O)C4=CC=C(SCC5=CN(C6=CC=CC(C(=O)NO)=C6)N=N5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "5360": {"pro_comp_id": 3193, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_358_lig_smina_out.mol2", "protac_path": "3193_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCCCCNC(=O)C4=CC=C(SCC5=CN(C6=CC=CC(C(=O)NO)=C6)N=N5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "5361": {"pro_comp_id": 3194, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "3194_protac.mol2", "smiles": "O=C(CCC1=CC=C2C(=C1)[NH]C1=CC=NC=C12)NCCOCCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5362": {"pro_comp_id": 3195, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "3195_protac.mol2", "smiles": "O=C(CCC1=CC=C2C(=C1)[NH]C1=CC=NC=C12)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5363": {"pro_comp_id": 3196, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "3196_protac.mol2", "smiles": "O=C(CCC1=CC=C2C(=C1)[NH]C1=CC=NC=C12)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5364": {"pro_comp_id": 3197, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "3197_protac.mol2", "smiles": "O=C(CCC1=CC=C2C(=C1)[NH]C1=CC=NC=C12)NCCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5365": {"pro_comp_id": 3198, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "3198_protac.mol2", "smiles": "O=C(CCC1=CC=C2C(=C1)[NH]C1=CC=NC=C12)NCCOCCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5366": {"pro_comp_id": 3199, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "3199_protac.mol2", "smiles": "O=C(CCC1=CC=C2C(=C1)[NH]C1=CC=NC=C12)NCCOCCOCCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5367": {"pro_comp_id": 3200, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "3200_protac.mol2", "smiles": "O=C(CCC1=CC=C2C(=C1)[NH]C1=CC=NC=C12)NCCCCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5368": {"pro_comp_id": 3201, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "3201_protac.mol2", "smiles": "O=C(CCC1=CC=C2C(=C1)[NH]C1=CC=NC=C12)NCCCCCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5369": {"pro_comp_id": 3202, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "3202_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCC3=CC=C4C(=C3)[NH]C3=CC=NC=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5370": {"pro_comp_id": 3203, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "3203_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC3=CC=C4C(=C3)[NH]C3=CC=NC=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5371": {"pro_comp_id": 3204, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "3204_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCC3=CC=C4C(=C3)[NH]C3=CC=NC=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5372": {"pro_comp_id": 3205, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Tau_P10636_149_lig_smina_out.mol2", "protac_path": "3205_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)C3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)CCC3=CC=C4C(=C3)[NH]C3=CC=NC=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5373": {"pro_comp_id": 3206, "tar_path": "LXRA_Q13133.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LXRA_Q13133_359_lig_smina_out.mol2", "protac_path": "3206_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CC3=CC=CC(OCCCN(CC4=CC=CC(C(F)(F)F)=C4Cl)CC(C4=CC=CC=C4)C4=CC=CC=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5374": {"pro_comp_id": 3206, "tar_path": "LXRB_P55055.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LXRB_P55055_359_lig_smina_out.mol2", "protac_path": "3206_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CC3=CC=CC(OCCCN(CC4=CC=CC(C(F)(F)F)=C4Cl)CC(C4=CC=CC=C4)C4=CC=CC=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5375": {"pro_comp_id": 3207, "tar_path": "LXRA_Q13133.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LXRA_Q13133_359_lig_smina_out.mol2", "protac_path": "3207_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)CC3=CC=CC(OCCCN(CC4=CC=CC(C(F)(F)F)=C4Cl)CC(C4=CC=CC=C4)C4=CC=CC=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5376": {"pro_comp_id": 3207, "tar_path": "LXRB_P55055.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LXRB_P55055_359_lig_smina_out.mol2", "protac_path": "3207_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)CC3=CC=CC(OCCCN(CC4=CC=CC(C(F)(F)F)=C4Cl)CC(C4=CC=CC=C4)C4=CC=CC=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5377": {"pro_comp_id": 3208, "tar_path": "LXRA_Q13133.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LXRA_Q13133_359_lig_smina_out.mol2", "protac_path": "3208_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCNC(=O)CC3=CC=CC(OCCCN(CC4=CC=CC(C(F)(F)F)=C4Cl)CC(C4=CC=CC=C4)C4=CC=CC=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5378": {"pro_comp_id": 3208, "tar_path": "LXRB_P55055.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LXRB_P55055_359_lig_smina_out.mol2", "protac_path": "3208_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCNC(=O)CC3=CC=CC(OCCCN(CC4=CC=CC(C(F)(F)F)=C4Cl)CC(C4=CC=CC=C4)C4=CC=CC=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5379": {"pro_comp_id": 3209, "tar_path": "LXRA_Q13133.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LXRA_Q13133_359_lig_smina_out.mol2", "protac_path": "3209_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCNC(=O)CC3=CC=CC(OCCCN(CC4=CC=CC(C(F)(F)F)=C4Cl)CC(C4=CC=CC=C4)C4=CC=CC=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5380": {"pro_comp_id": 3209, "tar_path": "LXRB_P55055.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LXRB_P55055_359_lig_smina_out.mol2", "protac_path": "3209_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCNC(=O)CC3=CC=CC(OCCCN(CC4=CC=CC(C(F)(F)F)=C4Cl)CC(C4=CC=CC=C4)C4=CC=CC=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5381": {"pro_comp_id": 3210, "tar_path": "LXRA_Q13133.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LXRA_Q13133_359_lig_smina_out.mol2", "protac_path": "3210_protac.mol2", "smiles": "O=C(CC1=CC=CC(OCCCN(CC2=CC=CC(C(F)(F)F)=C2Cl)CC(C2=CC=CC=C2)C2=CC=CC=C2)=C1)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5382": {"pro_comp_id": 3210, "tar_path": "LXRB_P55055.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LXRB_P55055_359_lig_smina_out.mol2", "protac_path": "3210_protac.mol2", "smiles": "O=C(CC1=CC=CC(OCCCN(CC2=CC=CC(C(F)(F)F)=C2Cl)CC(C2=CC=CC=C2)C2=CC=CC=C2)=C1)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5383": {"pro_comp_id": 3211, "tar_path": "LXRA_Q13133.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LXRA_Q13133_359_lig_smina_out.mol2", "protac_path": "3211_protac.mol2", "smiles": "O=C(CC1=CC=CC(OCCCN(CC2=CC=CC(C(F)(F)F)=C2Cl)CC(C2=CC=CC=C2)C2=CC=CC=C2)=C1)NCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5384": {"pro_comp_id": 3211, "tar_path": "LXRB_P55055.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LXRB_P55055_359_lig_smina_out.mol2", "protac_path": "3211_protac.mol2", "smiles": "O=C(CC1=CC=CC(OCCCN(CC2=CC=CC(C(F)(F)F)=C2Cl)CC(C2=CC=CC=C2)C2=CC=CC=C2)=C1)NCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5385": {"pro_comp_id": 3212, "tar_path": "LXRA_Q13133.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LXRA_Q13133_359_lig_smina_out.mol2", "protac_path": "3212_protac.mol2", "smiles": "O=C(CC1=CC=CC(OCCCN(CC2=CC=CC(C(F)(F)F)=C2Cl)CC(C2=CC=CC=C2)C2=CC=CC=C2)=C1)NCCOCCOCCOCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5386": {"pro_comp_id": 3212, "tar_path": "LXRB_P55055.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LXRB_P55055_359_lig_smina_out.mol2", "protac_path": "3212_protac.mol2", "smiles": "O=C(CC1=CC=CC(OCCCN(CC2=CC=CC(C(F)(F)F)=C2Cl)CC(C2=CC=CC=C2)C2=CC=CC=C2)=C1)NCCOCCOCCOCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5387": {"pro_comp_id": 3213, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL2_P10415_73_lig_smina_out.mol2", "protac_path": "3213_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5388": {"pro_comp_id": 3213, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "3213_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5389": {"pro_comp_id": 3214, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL2_P10415_73_lig_smina_out.mol2", "protac_path": "3214_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5390": {"pro_comp_id": 3214, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "3214_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "5391": {"pro_comp_id": 3215, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL2_P10415_73_lig_smina_out.mol2", "protac_path": "3215_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5392": {"pro_comp_id": 3215, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "3215_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "5393": {"pro_comp_id": 3216, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL2_P10415_73_lig_smina_out.mol2", "protac_path": "3216_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "5394": {"pro_comp_id": 3216, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "3216_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "5395": {"pro_comp_id": 3217, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL2_P10415_73_lig_smina_out.mol2", "protac_path": "3217_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5396": {"pro_comp_id": 3217, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "3217_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "5397": {"pro_comp_id": 3218, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL2_P10415_73_lig_smina_out.mol2", "protac_path": "3218_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5398": {"pro_comp_id": 3218, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "3218_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "5399": {"pro_comp_id": 3219, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL2_P10415_73_lig_smina_out.mol2", "protac_path": "3219_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5400": {"pro_comp_id": 3219, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "3219_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)N3CCN(CC4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5401": {"pro_comp_id": 3220, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL2_P10415_73_lig_smina_out.mol2", "protac_path": "3220_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)N3CCN(C[C@@]4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5402": {"pro_comp_id": 3220, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "3220_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)N3CCN(C[C@@]4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5403": {"pro_comp_id": 3221, "tar_path": "BCL2_P10415.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL2_P10415_73_lig_smina_out.mol2", "protac_path": "3221_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)N3CCN(C[C@]4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "5404": {"pro_comp_id": 3221, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "3221_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)N3CCN(C[C@]4(C)CCC(C5=CC=C(Cl)C=C5)=C(CN5CCN(C6=CC=C(C(=O)NS(=O)(=O)C7=CC=C(N[C@H](CCN8CCOCC8)CSC8=CC=CC=C8)C(S(=O)(=O)C(F)(F)F)=C7)C=C6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "5405": {"pro_comp_id": 3222, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_360_lig_smina_out.mol2", "protac_path": "3222_protac.mol2", "smiles": "O=C(CCCCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5406": {"pro_comp_id": 3222, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC3_O15379_360_lig_smina_out.mol2", "protac_path": "3222_protac.mol2", "smiles": "O=C(CCCCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5407": {"pro_comp_id": 3222, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_360_lig_smina_out.mol2", "protac_path": "3222_protac.mol2", "smiles": "O=C(CCCCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5408": {"pro_comp_id": 3223, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_360_lig_smina_out.mol2", "protac_path": "3223_protac.mol2", "smiles": "O=C(CCCCCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5409": {"pro_comp_id": 3223, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC3_O15379_360_lig_smina_out.mol2", "protac_path": "3223_protac.mol2", "smiles": "O=C(CCCCCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5410": {"pro_comp_id": 3223, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_360_lig_smina_out.mol2", "protac_path": "3223_protac.mol2", "smiles": "O=C(CCCCCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5411": {"pro_comp_id": 3224, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_360_lig_smina_out.mol2", "protac_path": "3224_protac.mol2", "smiles": "O=C(CCCCCCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5412": {"pro_comp_id": 3224, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC3_O15379_360_lig_smina_out.mol2", "protac_path": "3224_protac.mol2", "smiles": "O=C(CCCCCCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5413": {"pro_comp_id": 3224, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_360_lig_smina_out.mol2", "protac_path": "3224_protac.mol2", "smiles": "O=C(CCCCCCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5414": {"pro_comp_id": 3225, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_360_lig_smina_out.mol2", "protac_path": "3225_protac.mol2", "smiles": "O=C(CCCCCCCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5415": {"pro_comp_id": 3225, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC3_O15379_360_lig_smina_out.mol2", "protac_path": "3225_protac.mol2", "smiles": "O=C(CCCCCCCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5416": {"pro_comp_id": 3225, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_360_lig_smina_out.mol2", "protac_path": "3225_protac.mol2", "smiles": "O=C(CCCCCCCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5417": {"pro_comp_id": 3226, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_360_lig_smina_out.mol2", "protac_path": "3226_protac.mol2", "smiles": "O=C(CCCCCCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5418": {"pro_comp_id": 3226, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC3_O15379_360_lig_smina_out.mol2", "protac_path": "3226_protac.mol2", "smiles": "O=C(CCCCCCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5419": {"pro_comp_id": 3226, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_360_lig_smina_out.mol2", "protac_path": "3226_protac.mol2", "smiles": "O=C(CCCCCCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5420": {"pro_comp_id": 3227, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_360_lig_smina_out.mol2", "protac_path": "3227_protac.mol2", "smiles": "O=C(CCCCCNC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5421": {"pro_comp_id": 3227, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC3_O15379_360_lig_smina_out.mol2", "protac_path": "3227_protac.mol2", "smiles": "O=C(CCCCCNC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5422": {"pro_comp_id": 3227, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_360_lig_smina_out.mol2", "protac_path": "3227_protac.mol2", "smiles": "O=C(CCCCCNC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5423": {"pro_comp_id": 3228, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_360_lig_smina_out.mol2", "protac_path": "3228_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5424": {"pro_comp_id": 3228, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC3_O15379_360_lig_smina_out.mol2", "protac_path": "3228_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5425": {"pro_comp_id": 3228, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_360_lig_smina_out.mol2", "protac_path": "3228_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5426": {"pro_comp_id": 3229, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_360_lig_smina_out.mol2", "protac_path": "3229_protac.mol2", "smiles": "O=C(CCCCCCCCNC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5427": {"pro_comp_id": 3229, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC3_O15379_360_lig_smina_out.mol2", "protac_path": "3229_protac.mol2", "smiles": "O=C(CCCCCCCCNC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5428": {"pro_comp_id": 3229, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_360_lig_smina_out.mol2", "protac_path": "3229_protac.mol2", "smiles": "O=C(CCCCCCCCNC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5429": {"pro_comp_id": 3230, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_360_lig_smina_out.mol2", "protac_path": "3230_protac.mol2", "smiles": "O=C(CCCCCNC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5430": {"pro_comp_id": 3230, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC3_O15379_360_lig_smina_out.mol2", "protac_path": "3230_protac.mol2", "smiles": "O=C(CCCCCNC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5431": {"pro_comp_id": 3230, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_360_lig_smina_out.mol2", "protac_path": "3230_protac.mol2", "smiles": "O=C(CCCCCNC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NO", "label": -1}, "5432": {"pro_comp_id": 3231, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_361_lig_smina_out.mol2", "protac_path": "3231_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(COC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "5433": {"pro_comp_id": 3231, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC3_O15379_361_lig_smina_out.mol2", "protac_path": "3231_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(COC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "5434": {"pro_comp_id": 3231, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_361_lig_smina_out.mol2", "protac_path": "3231_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(COC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "5435": {"pro_comp_id": 3232, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_361_lig_smina_out.mol2", "protac_path": "3232_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "5436": {"pro_comp_id": 3232, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC3_O15379_361_lig_smina_out.mol2", "protac_path": "3232_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "5437": {"pro_comp_id": 3232, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_361_lig_smina_out.mol2", "protac_path": "3232_protac.mol2", "smiles": "NC1=CC=CC=C1NC(=O)C1=CC=C(COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "5438": {"pro_comp_id": 3233, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_360_lig_smina_out.mol2", "protac_path": "3233_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(OCC4=CC=C(C(=O)NO)C=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "5439": {"pro_comp_id": 3233, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC3_O15379_360_lig_smina_out.mol2", "protac_path": "3233_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(OCC4=CC=C(C(=O)NO)C=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "5440": {"pro_comp_id": 3233, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_360_lig_smina_out.mol2", "protac_path": "3233_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(OCC4=CC=C(C(=O)NO)C=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "5441": {"pro_comp_id": 3234, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_360_lig_smina_out.mol2", "protac_path": "3234_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCC4=CC=C(C(=O)NO)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "5442": {"pro_comp_id": 3234, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC3_O15379_360_lig_smina_out.mol2", "protac_path": "3234_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCC4=CC=C(C(=O)NO)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "5443": {"pro_comp_id": 3234, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_360_lig_smina_out.mol2", "protac_path": "3234_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCC4=CC=C(C(=O)NO)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "5444": {"pro_comp_id": 3235, "tar_path": "HSF1_Q00613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSF1_Q00613_362_lig_smina_out.mol2", "protac_path": "3235_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCNC4=CC=C([N+](=O)[O-])C(NC5=CC=C6[NH]N=CC6=C5)=N4)=C3C2=O)C(=O)N1", "label": -1}, "5445": {"pro_comp_id": 3236, "tar_path": "HSF1_Q00613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSF1_Q00613_362_lig_smina_out.mol2", "protac_path": "3236_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCOCCOCCOCCCNC4=CC=C([N+](=O)[O-])C(NC5=CC=C6[NH]N=CC6=C5)=N4)=C3C2=O)C(=O)N1", "label": -1}, "5446": {"pro_comp_id": 3237, "tar_path": "HSF1_Q00613.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSF1_Q00613_362_lig_smina_out.mol2", "protac_path": "3237_protac.mol2", "smiles": "O=C(CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOCCOCCOCCCNC1=CC=C([N+](=O)[O-])C(NC2=CC=C3[NH]N=CC3=C2)=N1", "label": 0}, "5447": {"pro_comp_id": 3238, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3238_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCC(=O)NCCN3CCN(CC4=CC=CC(C5=CC=C(N6CCN(C)CC6)C(NC(=O)C6=C[NH]C(=O)C=C6C(F)(F)F)=C5)=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5448": {"pro_comp_id": 3239, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3239_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)NCCN3CCN(CC4=CC=CC(C5=CC=C(N6CCN(C)CC6)C(NC(=O)C6=C[NH]C(=O)C=C6C(F)(F)F)=C5)=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5449": {"pro_comp_id": 3240, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3240_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)NCCN3CCN(CC4=CC=CC(C5=CC=C(N6CCN(C)CC6)C(NC(=O)C6=C[NH]C(=O)C=C6C(F)(F)F)=C5)=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5450": {"pro_comp_id": 3241, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3241_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCN3CCN(CC4=CC=CC(C5=CC=C(N6CCN(C)CC6)C(NC(=O)C6=C[NH]C(=O)C=C6C(F)(F)F)=C5)=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5451": {"pro_comp_id": 3242, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3242_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)NCCN3CCN(CC4=CC=CC(C5=CC=C(N6CCN(C)CC6)C(NC(=O)C6=C[NH]C(=O)C=C6C(F)(F)F)=C5)=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5452": {"pro_comp_id": 3243, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3243_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCN3CCN(CC4=CC=CC(C5=CC=C(N6CCN(C)CC6)C(NC(=O)C6=C[NH]C(=O)C=C6C(F)(F)F)=C5)=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5453": {"pro_comp_id": 3244, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3244_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NCCN3CCN(CC4=CC=CC(C5=CC=C(N6CCN(C)CC6)C(NC(=O)C6=C[NH]C(=O)C=C6C(F)(F)F)=C5)=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5454": {"pro_comp_id": 3245, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3245_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NCCN3CCN(CC4=CC=CC(C5=CC=C(N6CCN(C)CC6)C(NC(=O)C6=C[NH]C(=O)C=C6C(F)(F)F)=C5)=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": 0}, "5455": {"pro_comp_id": 3246, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3246_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCN3CCN(CC4=CC=CC(C5=CC=C(N6CCN(C)CC6)C(NC(=O)C6=C[NH]C(=O)C=C6C(F)(F)F)=C5)=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5456": {"pro_comp_id": 3247, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3247_protac.mol2", "smiles": "CN1CCN(C2=CC=C(C3=CC=CC(CN4CCN(CCNC(=O)CCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=C3)C=C2NC(=O)C2=C[NH]C(=O)C=C2C(F)(F)F)CC1", "label": -1}, "5457": {"pro_comp_id": 3248, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3248_protac.mol2", "smiles": "CN1CCN(C2=CC=C(C3=CC=CC(CN4CCN(CCNC(=O)CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=C3)C=C2NC(=O)C2=C[NH]C(=O)C=C2C(F)(F)F)CC1", "label": -1}, "5458": {"pro_comp_id": 3249, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3249_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)N3CCN(CC4=CC=CC(C5=CC=C(N6CCN(C)CC6)C(NC(=O)C6=C[NH]C(=O)C=C6C(F)(F)F)=C5)=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5459": {"pro_comp_id": 3250, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3250_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)C3=CC=CC(C4=CC=C(N5CCN(C)CC5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5460": {"pro_comp_id": 3251, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3251_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)C3=CC=CC(C4=CC=C(N5CCN(C)CC5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5461": {"pro_comp_id": 3252, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3252_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)C3=CC=C(F)C(C4=CC=C(N5CCN(C)CC5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5462": {"pro_comp_id": 3253, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3253_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)C3=CC=CC(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5463": {"pro_comp_id": 3254, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3254_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5464": {"pro_comp_id": 3254, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3254_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5465": {"pro_comp_id": 3255, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "3255_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": 1}, "5466": {"pro_comp_id": 3256, "tar_path": "Tau_P10636.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Tau_P10636_363_lig_smina_out.mol2", "protac_path": "3256_protac.mol2", "smiles": "CC(=O)N1CCCN(C2=NC(NCCC3=CC=CS3)=NC(N(C)CC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@@H](O)C[C@@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=N2)CC1", "label": 1}, "5467": {"pro_comp_id": 3257, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "3257_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "5468": {"pro_comp_id": 3257, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "3257_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "5469": {"pro_comp_id": 3258, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "3258_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3CCN(C4=CC(C5=CC=CC=C5O)=NN=C4N)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5470": {"pro_comp_id": 3258, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_94_lig_smina_out.mol2", "protac_path": "3258_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3CCN(C4=CC(C5=CC=CC=C5O)=NN=C4N)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5471": {"pro_comp_id": 3258, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "3258_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3CCN(C4=CC(C5=CC=CC=C5O)=NN=C4N)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5472": {"pro_comp_id": 3259, "tar_path": "MLLT1_Q03111.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MLLT1_Q03111_364_lig_smina_out.mol2", "protac_path": "3259_protac.mol2", "smiles": "C[C@H]1CCCN1CC1=NC2=CC=C(NC(=O)C3=CC=C4C(=C3)C=NN4CCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2[NH]1", "label": 1}, "5473": {"pro_comp_id": 3260, "tar_path": "MLLT1_Q03111.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MLLT1_Q03111_364_lig_smina_out.mol2", "protac_path": "3260_protac.mol2", "smiles": "C[C@H]1CCCN1CC1=NC2=CC=C(NC(=O)C3=CC=C4C(=C3)C=NN4CCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2[NH]1", "label": 0}, "5474": {"pro_comp_id": 3261, "tar_path": "MLLT1_Q03111.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MLLT1_Q03111_364_lig_smina_out.mol2", "protac_path": "3261_protac.mol2", "smiles": "C[C@H]1CCCN1CC1=NC2=CC=C(NC(=O)C3=CC=C4C(=C3)C=NN4CCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2[NH]1", "label": 1}, "5475": {"pro_comp_id": 3262, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "FEM1B_Q9UK73.pdb", "e3_lig_path": "FEM1B_Q9UK73_81_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3262_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCNC(=O)CN1CCOC3=CC(N(CCC#N)C(=O)CCl)=CC=C31)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "5476": {"pro_comp_id": 3262, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "FEM1B_Q9UK73.pdb", "e3_lig_path": "FEM1B_Q9UK73_81_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3262_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCNC(=O)CN1CCOC3=CC(N(CCC#N)C(=O)CCl)=CC=C31)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "5477": {"pro_comp_id": 3263, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "FEM1B_Q9UK73.pdb", "e3_lig_path": "FEM1B_Q9UK73_81_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3263_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCNC(=O)CN1CCOC3=CC(N(CCC#N)C(=O)CCl)=CC=C31)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "5478": {"pro_comp_id": 3263, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "FEM1B_Q9UK73.pdb", "e3_lig_path": "FEM1B_Q9UK73_81_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3263_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCNC(=O)CN1CCOC3=CC(N(CCC#N)C(=O)CCl)=CC=C31)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "5479": {"pro_comp_id": 3264, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "FEM1B_Q9UK73.pdb", "e3_lig_path": "FEM1B_Q9UK73_81_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3264_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCNC(=O)CN1CCOC3=CC(N(CCC#N)C(=O)CCl)=CC=C31)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "5480": {"pro_comp_id": 3265, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "FEM1B_Q9UK73.pdb", "e3_lig_path": "FEM1B_Q9UK73_81_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3265_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCCNC(=O)CN1CCOC3=CC(N(CCC#N)C(=O)CCl)=CC=C31)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "5481": {"pro_comp_id": 3266, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "FEM1B_Q9UK73.pdb", "e3_lig_path": "FEM1B_Q9UK73_81_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3266_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCCOCCNC(=O)CN1CCOC3=CC(N(CCC#N)C(=O)CCl)=CC=C31)N=C2C1=CC=C(Cl)C=C1", "label": 0}, "5484": {"pro_comp_id": 3269, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3269_protac.mol2", "smiles": "O=C1CC[C@H](N2CC3=CC(N4CCN(CC5CCN(C6=CC=C([C@@H]7C8=CC=C(O)C=C8CC[C@@H]7C7=CC=CC=C7)C=C6)CC5)CC4)=CC=C3C2=O)C(=O)N1", "label": 1}, "5485": {"pro_comp_id": 3270, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_365_lig_smina_out.mol2", "protac_path": "3270_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCC(CN5CCN(C6=CC7=C(C=C6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)N=N3)CC2)C=C1Cl", "label": 1}, "5486": {"pro_comp_id": 3270, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_365_lig_smina_out.mol2", "protac_path": "3270_protac.mol2", "smiles": "N#CC1=CC=C(O[C@H]2CC[C@H](NC(=O)C3=CC=C(N4CCC(CN5CCN(C6=CC7=C(C=C6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)N=N3)CC2)C=C1Cl", "label": -1}, "5487": {"pro_comp_id": 3271, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_366_lig_smina_out.mol2", "protac_path": "3271_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)CCCCCC3(CN)CCN(C4=CN=C(SC5=CC=CC(Cl)=C5Cl)C(N)=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5488": {"pro_comp_id": 3272, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_366_lig_smina_out.mol2", "protac_path": "3272_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)CCCCCC3(CN)CCN(C4=CN=C(SC5=CC=CC(Cl)=C5Cl)C(N)=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5489": {"pro_comp_id": 3273, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_366_lig_smina_out.mol2", "protac_path": "3273_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)CCCCCC3(CN)CCN(C4=CN=C(SC5=CC=CC(Cl)=C5Cl)C(N)=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5490": {"pro_comp_id": 3274, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_366_lig_smina_out.mol2", "protac_path": "3274_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCNC(=O)CCCCCC3(CN)CCN(C4=CN=C(SC5=CC=CC(Cl)=C5Cl)C(N)=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5491": {"pro_comp_id": 3275, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_366_lig_smina_out.mol2", "protac_path": "3275_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)CCCCCC3(CN)CCN(C4=CN=C(SC5=CC=CC(Cl)=C5Cl)C(N)=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5492": {"pro_comp_id": 3276, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_366_lig_smina_out.mol2", "protac_path": "3276_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCC3(CN)CCN(C4=CN=C(SC5=CC=CC(Cl)=C5Cl)C(N)=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5493": {"pro_comp_id": 3277, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_366_lig_smina_out.mol2", "protac_path": "3277_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCCCC3(CN)CCN(C4=CN=C(SC5=CC=CC(Cl)=C5Cl)C(N)=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5494": {"pro_comp_id": 3278, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_366_lig_smina_out.mol2", "protac_path": "3278_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCCCCC3(CN)CCN(C4=CN=C(SC5=CC=CC(Cl)=C5Cl)C(N)=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5495": {"pro_comp_id": 3279, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_366_lig_smina_out.mol2", "protac_path": "3279_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3CCN(C(=O)CCCCCC4(CN)CCN(C5=CN=C(SC6=CC=CC(Cl)=C6Cl)C(N)=N5)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5496": {"pro_comp_id": 3280, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_366_lig_smina_out.mol2", "protac_path": "3280_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCN3CCN(C(=O)CCCCCC4(CN)CCN(C5=CN=C(SC6=CC=CC(Cl)=C6Cl)C(N)=N5)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5497": {"pro_comp_id": 3281, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_366_lig_smina_out.mol2", "protac_path": "3281_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3CCN(C(=O)CCCCCC4(CN)CCN(C5=CN=C(SC6=CC=CC(Cl)=C6Cl)C(N)=N5)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5498": {"pro_comp_id": 3282, "tar_path": "SHP2_Q06124.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SHP2_Q06124_366_lig_smina_out.mol2", "protac_path": "3282_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCN3CCN(C(=O)CCCCCC4(CN)CCN(C5=CN=C(SC6=CC=CC(Cl)=C6Cl)C(N)=N5)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5499": {"pro_comp_id": 3283, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_367_lig_smina_out.mol2", "protac_path": "3283_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCNC(=O)C1=CC=C(O[C@H]2CC[C@H](NC(=O)NC3=CC=C(OC(F)(F)F)C=C3)CC2)C=C1", "label": -1}, "5500": {"pro_comp_id": 3284, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_367_lig_smina_out.mol2", "protac_path": "3284_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCOCCNC(=O)C1=CC=C(O[C@H]2CC[C@H](NC(=O)NC3=CC=C(OC(F)(F)F)C=C3)CC2)C=C1", "label": -1}, "5501": {"pro_comp_id": 3284, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_367_lig_smina_out.mol2", "protac_path": "3284_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCOCCNC(=O)C1=CC=C(O[C@H]2CC[C@H](NC(=O)NC3=CC=C(OC(F)(F)F)C=C3)CC2)C=C1", "label": -1}, "5512": {"pro_comp_id": 3295, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "NSD2_O96028_371_lig_smina_out.mol2", "protac_path": "3295_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCN3C=C(CNC(=O)[C@@H]4CC5CCCCC5N4C(=O)C4=CC=CC([C@@H]5CCCN5C(=O)C5=CC=C6[NH]N=CC6=C5F)=C4Cl)N=N3)=C2)SC=N1", "label": -1}, "5513": {"pro_comp_id": 3296, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "NSD2_O96028_371_lig_smina_out.mol2", "protac_path": "3296_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCN3C=C(CNC(=O)[C@@H]4CC5CCCCC5N4C(=O)C4=CC=CC([C@@H]5CCCN5C(=O)C5=CC=C6[NH]N=CC6=C5F)=C4Cl)N=N3)=C2)SC=N1", "label": -1}, "5514": {"pro_comp_id": 3297, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "NSD2_O96028_371_lig_smina_out.mol2", "protac_path": "3297_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCN3C=C(CCNC(=O)[C@@H]4CC5CCCCC5N4C(=O)C4=CC=CC([C@@H]5CCCN5C(=O)C5=CC=C6[NH]N=CC6=C5F)=C4Cl)N=N3)=C2)SC=N1", "label": -1}, "5515": {"pro_comp_id": 3298, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK5_Q13164_372_lig_smina_out.mol2", "protac_path": "3298_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C", "label": -1}, "5516": {"pro_comp_id": 3299, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK5_Q13164_372_lig_smina_out.mol2", "protac_path": "3299_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C", "label": -1}, "5517": {"pro_comp_id": 3300, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK5_Q13164_372_lig_smina_out.mol2", "protac_path": "3300_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C", "label": -1}, "5518": {"pro_comp_id": 3300, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK5_Q13164_372_lig_smina_out.mol2", "protac_path": "3300_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C", "label": -1}, "5519": {"pro_comp_id": 3301, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK5_Q13164_372_lig_smina_out.mol2", "protac_path": "3301_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C", "label": -1}, "5520": {"pro_comp_id": 3302, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK5_Q13164_372_lig_smina_out.mol2", "protac_path": "3302_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C", "label": -1}, "5521": {"pro_comp_id": 3303, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK5_Q13164_372_lig_smina_out.mol2", "protac_path": "3303_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C", "label": -1}, "5522": {"pro_comp_id": 3304, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK5_Q13164_372_lig_smina_out.mol2", "protac_path": "3304_protac.mol2", "smiles": "COC1=CC(N2CCN(CCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C", "label": -1}, "5523": {"pro_comp_id": 3305, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK5_Q13164_372_lig_smina_out.mol2", "protac_path": "3305_protac.mol2", "smiles": "COC1=CC(N2CCN(CCOCCOCCN[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C", "label": -1}, "5524": {"pro_comp_id": 3306, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK5_Q13164_372_lig_smina_out.mol2", "protac_path": "3306_protac.mol2", "smiles": "COC1=CC(N2CCN(CCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C", "label": -1}, "5525": {"pro_comp_id": 3307, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "ERK5_Q13164_372_lig_smina_out.mol2", "protac_path": "3307_protac.mol2", "smiles": "COC1=CC(N2CCN(CCOCC#CC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C", "label": -1}, "5526": {"pro_comp_id": 3308, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK5_Q13164_373_lig_smina_out.mol2", "protac_path": "3308_protac.mol2", "smiles": "COC1=CC(N2CCC(OCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C", "label": -1}, "5527": {"pro_comp_id": 3309, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK5_Q13164_374_lig_smina_out.mol2", "protac_path": "3309_protac.mol2", "smiles": "COC1=CC(C(=O)N2CCN(CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C", "label": -1}, "5530": {"pro_comp_id": 3312, "tar_path": "CaMKIIalpha_Q9UQM7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CaMKIIalpha_Q9UQM7_47_lig_smina_out.mol2", "protac_path": "3312_protac.mol2", "smiles": "COC1=CC(NC2=C(C#N)C=NC3=CC(OCCCN4CCN(C(=O)CCCCCNC(=O)COC5=C(OC)C=C(/N=N\\C6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5OC)CC4)=C(OC)C=C23)=C(Cl)C=C1Cl", "label": -1}, "5531": {"pro_comp_id": 3313, "tar_path": "CARM1_Q86X55.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CARM1_Q86X55_376_lig_smina_out.mol2", "protac_path": "3313_protac.mol2", "smiles": "CNCCN1CCC(C2=CC(CN(C)C(=O)C3=CC=CC(OC4=CC=C(OCC(=O)NCC5=CC=C(OCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)C=C4)=C3)=CC=N2)CC1", "label": -1}, "5532": {"pro_comp_id": 3314, "tar_path": "CARM1_Q86X55.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CARM1_Q86X55_376_lig_smina_out.mol2", "protac_path": "3314_protac.mol2", "smiles": "CNCCN1CCC(C2=CC(CN(C)C(=O)C3=CC=CC(OC4=CC=C(OCC(=O)NCCC5=CC=C(OCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)C=C4)=C3)=CC=N2)CC1", "label": -1}, "5533": {"pro_comp_id": 3315, "tar_path": "CARM1_Q86X55.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CARM1_Q86X55_376_lig_smina_out.mol2", "protac_path": "3315_protac.mol2", "smiles": "CNCCN1CCC(C2=CC(CN(C)C(=O)C3=CC=CC(OC4=CC=C(OCC(=O)NCCC5=CC=C(OCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)C=C4)=C3)=CC=N2)CC1", "label": -1}, "5534": {"pro_comp_id": 3316, "tar_path": "CARM1_Q86X55.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CARM1_Q86X55_376_lig_smina_out.mol2", "protac_path": "3316_protac.mol2", "smiles": "CNCCN1CCC(C2=CC(CN(C)C(=O)C3=CC=CC(OC4=CC=C(OCC(=O)NCCC5=CC=C(OCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)C=C4)=C3)=CC=N2)CC1", "label": -1}, "5535": {"pro_comp_id": 3317, "tar_path": "CARM1_Q86X55.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CARM1_Q86X55_376_lig_smina_out.mol2", "protac_path": "3317_protac.mol2", "smiles": "CNCCN1CCC(C2=CC(CN(C)C(=O)C3=CC=CC(OC4=CC=C(OCC(=O)NCCC5=CC=C(OCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)C=C4)=C3)=CC=N2)CC1", "label": -1}, "5536": {"pro_comp_id": 3318, "tar_path": "CARM1_Q86X55.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CARM1_Q86X55_376_lig_smina_out.mol2", "protac_path": "3318_protac.mol2", "smiles": "CNCCN1CCC(C2=CC(CN(C)C(=O)C3=CC=CC(OC4=CC=C(OCC(=O)N5CCC(CN6CCN(CC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)C7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)CC5)C=C4)=C3)=CC=N2)CC1", "label": -1}, "5537": {"pro_comp_id": 3319, "tar_path": "CARM1_Q86X55.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CARM1_Q86X55_376_lig_smina_out.mol2", "protac_path": "3319_protac.mol2", "smiles": "CNCCN1CCC(C2=CC(CN(C)C(=O)C3=CC=CC(OC4=CC=C(OCC(=O)N5CCC(CN6CCC(CN7CCN(CC(=O)N[C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](C)C8=CC=C(C9=C(C)N=CS9)C=C8)C(C)(C)C)CC7)CC6)CC5)C=C4)=C3)=CC=N2)CC1", "label": -1}, "5538": {"pro_comp_id": 3320, "tar_path": "CARM1_Q86X55.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CARM1_Q86X55_376_lig_smina_out.mol2", "protac_path": "3320_protac.mol2", "smiles": "CNCCN1CCC(C2=CC(CN(C)C(=O)C3=CC=CC(OC4=CC=C(C(=O)N5CCC(CN6CCC(CN7CCN(CC(=O)N[C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](C)C8=CC=C(C9=C(C)N=CS9)C=C8)C(C)(C)C)CC7)CC6)CC5)C=C4)=C3)=CC=N2)CC1", "label": -1}, "5539": {"pro_comp_id": 3321, "tar_path": "CARM1_Q86X55.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CARM1_Q86X55_376_lig_smina_out.mol2", "protac_path": "3321_protac.mol2", "smiles": "CNCCN1CCC(C2=CC(CN(C)C(=O)C3=CC=CC(OC4=CC=C(CC(=O)N5CCC(CN6CCC(CN7CCN(CC(=O)N[C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](C)C8=CC=C(C9=C(C)N=CS9)C=C8)C(C)(C)C)CC7)CC6)CC5)C=C4)=C3)=CC=N2)CC1", "label": -1}, "5540": {"pro_comp_id": 3322, "tar_path": "CARM1_Q86X55.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CARM1_Q86X55_376_lig_smina_out.mol2", "protac_path": "3322_protac.mol2", "smiles": "CNCCN1CCC(C2=CC(CN(C)C(=O)C3=CC=CC(OC4=CC=C(CCC(=O)N5CCC(CN6CCC(CN7CCN(CC(=O)N[C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](C)C8=CC=C(C9=C(C)N=CS9)C=C8)C(C)(C)C)CC7)CC6)CC5)C=C4)=C3)=CC=N2)CC1", "label": -1}, "5541": {"pro_comp_id": 3323, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_85_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3323_protac.mol2", "smiles": "CC1=C(C2=CC=C(C3=C[NH]C([C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)CCCCNC(=O)COC4=C(F)C(F)=CC=C4C4=CSC(N5CCOCC5)=N4)C(C)(C)C)=N3)C=C2)SC=N1", "label": -1}, "5542": {"pro_comp_id": 3324, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_84_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3324_protac.mol2", "smiles": "CC1=NC(C)=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)COC3=C(F)C(F)=CC=C3C3=CSC(N4CCOCC4)=N3)C(C)(C)C)C=C2)S1", "label": -1}, "5543": {"pro_comp_id": 3325, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_86_lig_smina_out.mol2", "war_path": "AR_P10275_204_lig_smina_out.mol2", "protac_path": "3325_protac.mol2", "smiles": "CC1=NC(C)=C(C2=CC=C(C3=C[NH]C([C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)CCCCNC(=O)COC4=C(F)C(F)=CC=C4C4=CSC(N5CCOCC5)=N4)C(C)(C)C)=N3)C=C2)S1", "label": -1}, "5544": {"pro_comp_id": 3326, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3326_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)C[C@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5545": {"pro_comp_id": 3327, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_377_lig_smina_out.mol2", "protac_path": "3327_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCC(N6CC7=CC8=C(C=C7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5546": {"pro_comp_id": 3328, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_377_lig_smina_out.mol2", "protac_path": "3328_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCC(CN6CC7=CC8=C(C=C7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5547": {"pro_comp_id": 3329, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_377_lig_smina_out.mol2", "protac_path": "3329_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCC(CCN6CC7=CC8=C(C=C7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5548": {"pro_comp_id": 3330, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_87_lig_smina_out.mol2", "war_path": "AR_P10275_377_lig_smina_out.mol2", "protac_path": "3330_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCC(N6CCC7=CC8=C(C=C7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5549": {"pro_comp_id": 3331, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_87_lig_smina_out.mol2", "war_path": "AR_P10275_377_lig_smina_out.mol2", "protac_path": "3331_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCC(CN6CCC7=CC8=C(C=C7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5550": {"pro_comp_id": 3332, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_87_lig_smina_out.mol2", "war_path": "AR_P10275_377_lig_smina_out.mol2", "protac_path": "3332_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCC(CCN6CCC7=CC8=C(C=C7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5551": {"pro_comp_id": 3333, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_88_lig_smina_out.mol2", "war_path": "AR_P10275_377_lig_smina_out.mol2", "protac_path": "3333_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCC(N6CCC7=CC8=C(C=C7CC6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5552": {"pro_comp_id": 3334, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_88_lig_smina_out.mol2", "war_path": "AR_P10275_377_lig_smina_out.mol2", "protac_path": "3334_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCC(CN6CCC7=CC8=C(C=C7CC6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5553": {"pro_comp_id": 3335, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_88_lig_smina_out.mol2", "war_path": "AR_P10275_377_lig_smina_out.mol2", "protac_path": "3335_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCC(CCN6CCC7=CC8=C(C=C7CC6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5554": {"pro_comp_id": 3336, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_P10275_379_lig_smina_out.mol2", "protac_path": "3336_protac.mol2", "smiles": "C[C@@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5555": {"pro_comp_id": 3337, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_F877L_P10275_378_lig_smina_out.mol2", "protac_path": "3337_protac.mol2", "smiles": "CC[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5556": {"pro_comp_id": 3338, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_F877L_P10275_378_lig_smina_out.mol2", "protac_path": "3338_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(N5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5557": {"pro_comp_id": 3339, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_F877L_P10275_378_lig_smina_out.mol2", "protac_path": "3339_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CC(N5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5558": {"pro_comp_id": 3340, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_F877L_P10275_378_lig_smina_out.mol2", "protac_path": "3340_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(F)(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5559": {"pro_comp_id": 3341, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_F877L_P10275_378_lig_smina_out.mol2", "protac_path": "3341_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(C)(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5560": {"pro_comp_id": 3342, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_F877L_P10275_378_lig_smina_out.mol2", "protac_path": "3342_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(O)(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5561": {"pro_comp_id": 3343, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_F877L_P10275_378_lig_smina_out.mol2", "protac_path": "3343_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)N=N3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5562": {"pro_comp_id": 3344, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_F877L_P10275_378_lig_smina_out.mol2", "protac_path": "3344_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CN=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=N3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5563": {"pro_comp_id": 3345, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_F877L_P10275_378_lig_smina_out.mol2", "protac_path": "3345_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)N=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5564": {"pro_comp_id": 3346, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "AR_F877L_P10275_378_lig_smina_out.mol2", "protac_path": "3346_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)C=N3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "5565": {"pro_comp_id": 3347, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_380_lig_smina_out.mol2", "protac_path": "3347_protac.mol2", "smiles": "COC1=CC(O)=C2C(=O)C=C(C3=CC=C(N4CCN(C(=O)CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)OC2=C1C1=CCN(C)CC1", "label": -1}, "5566": {"pro_comp_id": 3348, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_380_lig_smina_out.mol2", "protac_path": "3348_protac.mol2", "smiles": "COC1=CC(O)=C2C(=O)C=C(C3=CC=C(N4CCN(C(=O)CCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)OC2=C1C1=CCN(C)CC1", "label": -1}, "5567": {"pro_comp_id": 3349, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_380_lig_smina_out.mol2", "protac_path": "3349_protac.mol2", "smiles": "COC1=CC(O)=C2C(=O)C=C(C3=CC=C(N4CCN(C(=O)CCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)OC2=C1C1=CCN(C)CC1", "label": -1}, "5568": {"pro_comp_id": 3350, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_380_lig_smina_out.mol2", "protac_path": "3350_protac.mol2", "smiles": "COC1=CC(O)=C2C(=O)C=C(C3=CC=C(N4CCN(C(=O)CCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)OC2=C1C1=CCN(C)CC1", "label": -1}, "5569": {"pro_comp_id": 3351, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_380_lig_smina_out.mol2", "protac_path": "3351_protac.mol2", "smiles": "COC1=CC(O)=C2C(=O)C=C(C3=CC=C(N4CCN(C(=O)CCCCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)OC2=C1C1=CCN(C)CC1", "label": -1}, "5570": {"pro_comp_id": 3352, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_380_lig_smina_out.mol2", "protac_path": "3352_protac.mol2", "smiles": "COC1=CC(O)=C2C(=O)C=C(C3=CC=C(N4CCN(C(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)OC2=C1C1=CCN(C)CC1", "label": -1}, "5571": {"pro_comp_id": 3353, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_380_lig_smina_out.mol2", "protac_path": "3353_protac.mol2", "smiles": "COC1=CC(O)=C2C(=O)C=C(C3=CC=C(N4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)OC2=C1C1=CCN(C)CC1", "label": -1}, "5572": {"pro_comp_id": 3354, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_380_lig_smina_out.mol2", "protac_path": "3354_protac.mol2", "smiles": "COC1=CC(O)=C2C(=O)C=C(C3=CC=C(N4CCN(C(=O)C5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)OC2=C1C1=CCN(C)CC1", "label": -1}, "5573": {"pro_comp_id": 3355, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_380_lig_smina_out.mol2", "protac_path": "3355_protac.mol2", "smiles": "COC1=CC(O)=C2C(=O)C=C(C3=CC=C(N4CCN(CCC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)OC2=C1C1=CCN(C)CC1", "label": -1}, "5574": {"pro_comp_id": 3356, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_380_lig_smina_out.mol2", "protac_path": "3356_protac.mol2", "smiles": "COC1=CC(O)=C2C(=O)C=C(C3=CC=C(N4CCN(CC5CCN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)C=C3)OC2=C1C1=CCN(C)CC1", "label": -1}, "5575": {"pro_comp_id": 3357, "tar_path": "PDCD2_Q16342.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDCD2_Q16342_381_lig_smina_out.mol2", "protac_path": "3357_protac.mol2", "smiles": "C[C@H](NC(=O)C1=CC=C2C(C3=CC=C(C(F)(F)F)C=C3)=CC=CC2=C1)C1=CC=CC(NCC2CCN(C(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=N1", "label": -1}, "5576": {"pro_comp_id": 3358, "tar_path": "PDCD2_Q16342.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDCD2_Q16342_381_lig_smina_out.mol2", "protac_path": "3358_protac.mol2", "smiles": "C[C@H](NC(=O)C1=CC=C2C(C3=CC=C(C(F)(F)F)C=C3)=CC=CC2=C1)C1=CC=CC(NCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=N1", "label": -1}, "5577": {"pro_comp_id": 3359, "tar_path": "PDCD2_Q16342.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDCD2_Q16342_381_lig_smina_out.mol2", "protac_path": "3359_protac.mol2", "smiles": "C[C@H](NC(=O)C1=CC=C2C(C3=CC=C(C(F)(F)F)C=C3)=CC=CC2=C1)C1=CC=CC(NCCCCCCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=N1", "label": -1}, "5578": {"pro_comp_id": 3360, "tar_path": "PDCD2_Q16342.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDCD2_Q16342_381_lig_smina_out.mol2", "protac_path": "3360_protac.mol2", "smiles": "C[C@H](NC(=O)C1=CC=C2C(C3=CC=C(C(F)(F)F)C=C3)=CC=CC2=C1)C1=CC=CC(NCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=N1", "label": -1}, "5579": {"pro_comp_id": 3361, "tar_path": "PDCD2_Q16342.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDCD2_Q16342_381_lig_smina_out.mol2", "protac_path": "3361_protac.mol2", "smiles": "C[C@H](NC(=O)C1=CC=C2C(C3=CC=C(C(F)(F)F)C=C3)=CC=CC2=C1)C1=CC=CC(NCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=N1", "label": -1}, "5580": {"pro_comp_id": 3362, "tar_path": "PDCD2_Q16342.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDCD2_Q16342_381_lig_smina_out.mol2", "protac_path": "3362_protac.mol2", "smiles": "C[C@H](NC(=O)C1=CC=C2C(C3=CC=C(C(F)(F)F)C=C3)=CC=CC2=C1)C1=CC=CC(NC2CCN(C(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=N1", "label": -1}, "5581": {"pro_comp_id": 3363, "tar_path": "PDCD2_Q16342.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDCD2_Q16342_382_lig_smina_out.mol2", "protac_path": "3363_protac.mol2", "smiles": "C[C@H](NC(=O)C1=CN=C2C(C3=CC=C(C(F)(F)F)C=C3)=CC=CC2=C1)C1=CC=CC(NC2CCN(C(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=N1", "label": -1}, "5582": {"pro_comp_id": 3364, "tar_path": "PDCD2_Q16342.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDCD2_Q16342_383_lig_smina_out.mol2", "protac_path": "3364_protac.mol2", "smiles": "C[C@H](NC(=O)C1=CC=C2C(C3=CC=CC=C3)=CC=CC2=C1)C1=CC=CC(NC2CCN(C(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=N1", "label": -1}, "5583": {"pro_comp_id": 3365, "tar_path": "PDCD2_Q16342.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PDCD2_Q16342_384_lig_smina_out.mol2", "protac_path": "3365_protac.mol2", "smiles": "C[C@H](NC(=O)C1=CC=C2C=CC=CC2=C1)C1=CC=CC(NC2CCN(C(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=N1", "label": -1}, "5584": {"pro_comp_id": 3366, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3366_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(C2CCN(C3=CC=C([C@@H]5C6=CC=C(O)C=C6CC[C@@H]5C5=CC=CC=C5)C=C3)CC2)C4)C(=O)N1", "label": -1}, "5585": {"pro_comp_id": 3367, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3367_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC2CCN(C3=CC=C([C@@H]5C6=CC=C(O)C=C6CC[C@@H]5C5=CC=CC=C5)C=C3)CC2)C4)C(=O)N1", "label": -1}, "5586": {"pro_comp_id": 3368, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3368_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CCC2CCN(C3=CC=C([C@@H]5C6=CC=C(O)C=C6CC[C@@H]5C5=CC=CC=C5)C=C3)CC2)C4)C(=O)N1", "label": -1}, "5587": {"pro_comp_id": 3369, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3369_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CCCC2CCN(C3=CC=C([C@@H]5C6=CC=C(O)C=C6CC[C@@H]5C5=CC=CC=C5)C=C3)CC2)C4)C(=O)N1", "label": -1}, "5588": {"pro_comp_id": 3370, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3370_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CCCCC2CCN(C3=CC=C([C@@H]5C6=CC=C(O)C=C6CC[C@@H]5C5=CC=CC=C5)C=C3)CC2)C4)C(=O)N1", "label": -1}, "5589": {"pro_comp_id": 3371, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3371_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CCCCCC2CCN(C3=CC=C([C@@H]5C6=CC=C(O)C=C6CC[C@@H]5C5=CC=CC=C5)C=C3)CC2)C4)C(=O)N1", "label": -1}, "5590": {"pro_comp_id": 3372, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3372_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CCCCCCC2CCN(C3=CC=C([C@@H]5C6=CC=C(O)C=C6CC[C@@H]5C5=CC=CC=C5)C=C3)CC2)C4)C(=O)N1", "label": -1}, "5591": {"pro_comp_id": 3373, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3373_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(C2CN(CC3CCN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)CC3)C2)C4)C(=O)N1", "label": -1}, "5592": {"pro_comp_id": 3374, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3374_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC2CN(CC3CCN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)CC3)C2)C4)C(=O)N1", "label": -1}, "5593": {"pro_comp_id": 3375, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3375_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(C2CCN(CC3CCN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)CC3)CC2)C4)C(=O)N1", "label": -1}, "5594": {"pro_comp_id": 3376, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3376_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC2CCN(CC3CCN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)CC3)CC2)C4)C(=O)N1", "label": -1}, "5595": {"pro_comp_id": 3377, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3377_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(C2CCN(CC3CN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)C3)CC2)C4)C(=O)N1", "label": -1}, "5596": {"pro_comp_id": 3378, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3378_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC2CCN(CC3CN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)C3)CC2)C4)C(=O)N1", "label": -1}, "5597": {"pro_comp_id": 3379, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3379_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC2CN(C(=O)C3CCN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)CC3)C2)C4)C(=O)N1", "label": -1}, "5598": {"pro_comp_id": 3380, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3380_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(C2CCN(C(=O)C3CCN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)CC3)CC2)C4)C(=O)N1", "label": -1}, "5599": {"pro_comp_id": 3381, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3381_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC2CCN(C(=O)C3CCN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)CC3)CC2)C4)C(=O)N1", "label": -1}, "5600": {"pro_comp_id": 3382, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3382_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(C(=O)C2CCN(CC3CCN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)CC3)CC2)C4)C(=O)N1", "label": -1}, "5601": {"pro_comp_id": 3383, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3383_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC2CCN(C(=O)C3CN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)C3)CC2)C4)C(=O)N1", "label": -1}, "5602": {"pro_comp_id": 3384, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3384_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(C(=O)C2CCN(CC3CN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)C3)CC2)C4)C(=O)N1", "label": -1}, "5603": {"pro_comp_id": 3385, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3385_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC(=O)N2CC3(C2)CN(C2=CC=C([C@@H]5C6=CC=C(O)C=C6CC[C@@H]5C5=CC=CC=C5)C=C2)C3)C4)C(=O)N1", "label": -1}, "5604": {"pro_comp_id": 3386, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3386_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC(=O)N2CCC3(C2)CN(C2=CC=C([C@@H]5C6=CC=C(O)C=C6CC[C@@H]5C5=CC=CC=C5)C=C2)C3)C4)C(=O)N1", "label": -1}, "5605": {"pro_comp_id": 3387, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3387_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC(=O)N2CC3(CCN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)C3)C2)C4)C(=O)N1", "label": -1}, "5606": {"pro_comp_id": 3388, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3388_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC(=O)N2CCC3(CC2)CN(C2=CC=C([C@@H]5C6=CC=C(O)C=C6CC[C@@H]5C5=CC=CC=C5)C=C2)C3)C4)C(=O)N1", "label": -1}, "5607": {"pro_comp_id": 3389, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3389_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC(=O)N2CC3(CCN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)CC3)C2)C4)C(=O)N1", "label": -1}, "5608": {"pro_comp_id": 3390, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3390_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC(=O)N2CCC3(CC2)CCN(C2=CC=C([C@@H]5C6=CC=C(O)C=C6CC[C@@H]5C5=CC=CC=C5)C=C2)C3)C4)C(=O)N1", "label": -1}, "5609": {"pro_comp_id": 3391, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3391_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC(=O)N2CCC3(CCN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)CC3)C2)C4)C(=O)N1", "label": -1}, "5610": {"pro_comp_id": 3392, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3392_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC(=O)N2CCC3(CC2)CCN(C2=CC=C([C@@H]5C6=CC=C(O)C=C6CC[C@@H]5C5=CC=CC=C5)C=C2)CC3)C4)C(=O)N1", "label": -1}, "5611": {"pro_comp_id": 3393, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3393_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(CC(=O)N2CCCC3(CCN(C5=CC=C([C@@H]6C7=CC=C(O)C=C7CC[C@@H]6C6=CC=CC=C6)C=C5)CC3)C2)C4)C(=O)N1", "label": -1}, "5612": {"pro_comp_id": 3394, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_10_lig_smina_out.mol2", "protac_path": "3394_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC4=C(C=C3C2=O)CN(C(=O)CN2CCC3(CC2)CCN(C2=CC=C([C@@H]5C6=CC=C(O)C=C6CC[C@@H]5C5=CC=CC=C5)C=C2)CC3)C4)C(=O)N1", "label": -1}, "5613": {"pro_comp_id": 3395, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ERalpha_P03372_385_lig_smina_out.mol2", "protac_path": "3395_protac.mol2", "smiles": "C[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=C(F)C=C(N3CCC4(CCN(C(=O)CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)C=C2F)N1CC(F)(F)CO", "label": -1}, "5614": {"pro_comp_id": 3396, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ER_P03372_174_lig_smina_out.mol2", "protac_path": "3396_protac.mol2", "smiles": "C[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=C(F)C=C(N3CCC4(CCN(C(=O)CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)C=C2F)N1CC(C)(C)F", "label": -1}, "5615": {"pro_comp_id": 3397, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ERalpha_P03372_385_lig_smina_out.mol2", "protac_path": "3397_protac.mol2", "smiles": "C[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=C(F)C=C(N3CCC4(CCN(C(=O)CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)C=C2F)N1CC(F)F", "label": -1}, "5616": {"pro_comp_id": 3398, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ERalpha_P03372_386_lig_smina_out.mol2", "protac_path": "3398_protac.mol2", "smiles": "C[C@@H]1CC2=C(C=CC3=C2C=N[NH]3)[C@@H](C2=CC=C(N3CCC4(CCN(C(=O)CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)C=N2)N1CC(F)(F)F", "label": -1}, "5617": {"pro_comp_id": 3399, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ERalpha_P03372_386_lig_smina_out.mol2", "protac_path": "3399_protac.mol2", "smiles": "C[C@@H]1CC2=C(C=CC3=C2C=N[NH]3)[C@@H](C2=C(F)C=C(N3CCC4(CCN(C(=O)CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)C=C2F)N1CC(F)(F)F", "label": -1}, "5618": {"pro_comp_id": 3400, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ERalpha_P03372_386_lig_smina_out.mol2", "protac_path": "3400_protac.mol2", "smiles": "C[C@@H]1CC2=C(C=CC3=C2C=N[NH]3)[C@@H](C2=C(F)C=C(N3CCC4(CCN(C(=O)CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)C=C2F)N1CC(F)F", "label": -1}, "5619": {"pro_comp_id": 3401, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ERalpha_P03372_386_lig_smina_out.mol2", "protac_path": "3401_protac.mol2", "smiles": "C[C@@H]1CC2=C(C=CC3=C2C=N[NH]3)[C@@H](C2=CC=C(N3CCC4(CCN(C(=O)CN5CC6=CC7=C(C=C6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)C=N2)N1CC(F)F", "label": -1}, "5620": {"pro_comp_id": 3402, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_75_lig_smina_out.mol2", "war_path": "ERalpha_P03372_386_lig_smina_out.mol2", "protac_path": "3402_protac.mol2", "smiles": "COC1=CC(N2CCC3(CCN(C(=O)CN4CC5=CC6=C(C=C5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)CC2)=CC=C1[C@@H]1C2=CC=C3[NH]N=CC3=C2C[C@@H](C)N1CC(F)F", "label": -1}, "5621": {"pro_comp_id": 3403, "tar_path": "Nef_P03406.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Nef_P03406_387_lig_smina_out.mol2", "protac_path": "3403_protac.mol2", "smiles": "O=C(COC1=CC=C(CCC2=C(O)N(C3=NC4=CC(Cl)=CC=C4[NH]3)N=C2C2=CC=C(C(F)(F)F)C=C2)C=C1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5622": {"pro_comp_id": 3404, "tar_path": "Nef_P03406.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Nef_P03406_387_lig_smina_out.mol2", "protac_path": "3404_protac.mol2", "smiles": "O=C(COCCOC1=CC=C(CCC2=C(O)N(C3=NC4=CC(Cl)=CC=C4[NH]3)N=C2C2=CC=C(C(F)(F)F)C=C2)C=C1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5623": {"pro_comp_id": 3405, "tar_path": "Nef_P03406.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Nef_P03406_387_lig_smina_out.mol2", "protac_path": "3405_protac.mol2", "smiles": "CN(CCNC(=O)COCCOC1=CC=C(CCC2=C(O)N(C3=NC4=CC(Cl)=CC=C4[NH]3)N=C2C2=CC=C(C(F)(F)F)C=C2)C=C1)C1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5624": {"pro_comp_id": 3406, "tar_path": "Nef_P03406.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "Nef_P03406_387_lig_smina_out.mol2", "protac_path": "3406_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCC1=CC=C(C2=NN(C3=NC4=CC(Cl)=CC=C4[NH]3)C(O)=C2CCC2=CC=C(F)C=C2)C=C1", "label": -1}, "5625": {"pro_comp_id": 3407, "tar_path": "Nef_P03406.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Nef_P03406_387_lig_smina_out.mol2", "protac_path": "3407_protac.mol2", "smiles": "O=C(COCCOCCOCCCC1=CC=C(C2=NN(C3=NC4=CC(Cl)=CC=C4[NH]3)C(O)=C2CCC2=CC=C(F)C=C2)C=C1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5626": {"pro_comp_id": 3408, "tar_path": "Nef_P03406.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Nef_P03406_387_lig_smina_out.mol2", "protac_path": "3408_protac.mol2", "smiles": "O=C(COCCOCCOCCCC1=CC=C(C2=NN(C3=NC4=CC(Cl)=CC=C4[NH]3)C(O)=C2CCC2=CC=C(F)C=C2)C=C1)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5627": {"pro_comp_id": 3409, "tar_path": "Nef_P03406.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Nef_P03406_387_lig_smina_out.mol2", "protac_path": "3409_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCN(CC5CCN(C(=O)COCCOCCOCCCC6=CC=C(C7=NN(C8=NC9=CC(Cl)=CC=C9[NH]8)C(O)=C7CCC7=CC=C(F)C=C7)C=C6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "5628": {"pro_comp_id": 3410, "tar_path": "Nef_P03406.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "Nef_P03406_387_lig_smina_out.mol2", "protac_path": "3410_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(OCC(=O)N4CCC(C5=NN(C6=NC7=CC(Cl)=CC=C7[NH]6)C(O)=C5CCC5=CC=C(F)C=C5)CC4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "5629": {"pro_comp_id": 3411, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "3411_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5630": {"pro_comp_id": 3412, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "3412_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5631": {"pro_comp_id": 3413, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "3413_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5632": {"pro_comp_id": 3414, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "3414_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5633": {"pro_comp_id": 3415, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC3_O15379_86_lig_smina_out.mol2", "protac_path": "3415_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=C(F)C=C4N)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5634": {"pro_comp_id": 3416, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC3_O15379_389_lig_smina_out.mol2", "protac_path": "3416_protac.mol2", "smiles": "CCCNNC(=O)C1=CC=C(NC(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1", "label": -1}, "5635": {"pro_comp_id": 3417, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC3_O15379_389_lig_smina_out.mol2", "protac_path": "3417_protac.mol2", "smiles": "CCCNNC(=O)C1=CC=C(NC(=O)CCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1", "label": -1}, "5636": {"pro_comp_id": 3417, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_389_lig_smina_out.mol2", "protac_path": "3417_protac.mol2", "smiles": "CCCNNC(=O)C1=CC=C(NC(=O)CCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1", "label": -1}, "5637": {"pro_comp_id": 3418, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC3_O15379_389_lig_smina_out.mol2", "protac_path": "3418_protac.mol2", "smiles": "CCCNNC(=O)C1=CC=C(NC(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1", "label": -1}, "5638": {"pro_comp_id": 3419, "tar_path": "CypA_P62937.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CypA_P62937_390_lig_smina_out.mol2", "protac_path": "3419_protac.mol2", "smiles": "CC1=C(C2=CC=C(C(C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCOC3=CC=CC(O)=C3C(=O)NC(=O)NC3CCCCC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5639": {"pro_comp_id": 3420, "tar_path": "CypA_P62937.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CypA_P62937_390_lig_smina_out.mol2", "protac_path": "3420_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCOCCCCCC3=CC=CC(O)=C3C(=O)NC(=O)NC3CCCCC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5640": {"pro_comp_id": 3421, "tar_path": "CypA_P62937.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CypA_P62937_391_lig_smina_out.mol2", "protac_path": "3421_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCOC3=CC=CC(F)=C3C(=O)NC(=O)NC3C4=CC=CC=C4C4=CC=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5641": {"pro_comp_id": 3422, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK2_P24941_72_lig_smina_out.mol2", "protac_path": "3422_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCCN4CCN(CC5=CC=C(NC(=O)C6=C(NC7=NC=NC8=C7C=C[NH]8)C=N[NH]6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "5642": {"pro_comp_id": 3422, "tar_path": "cyclin_P24864.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cyclin_E_P24864_72_lig_smina_out.mol2", "protac_path": "3422_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCCCN4CCN(CC5=CC=C(NC(=O)C6=C(NC7=NC=NC8=C7C=C[NH]8)C=N[NH]6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "5643": {"pro_comp_id": 3423, "tar_path": "HSP90alpha_P07900.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90alpha_P07900_392_lig_smina_out.mol2", "protac_path": "3423_protac.mol2", "smiles": "CC(C)C1=CC(C(=O)N2CC3=CC=C(CN4CCN(CCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3C2)=CC=C1O", "label": -1}, "5644": {"pro_comp_id": 3424, "tar_path": "NR4A1_P22736.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NR4A1_P22736_393_lig_smina_out.mol2", "protac_path": "3424_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "5645": {"pro_comp_id": 3425, "tar_path": "NR4A1_P22736.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NR4A1_P22736_393_lig_smina_out.mol2", "protac_path": "3425_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "5646": {"pro_comp_id": 3426, "tar_path": "NR4A1_P22736.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NR4A1_P22736_393_lig_smina_out.mol2", "protac_path": "3426_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "5647": {"pro_comp_id": 3427, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3427_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCNC(=O)CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=N2)=C1", "label": -1}, "5648": {"pro_comp_id": 3428, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3428_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCNC(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=N2)=C1", "label": -1}, "5649": {"pro_comp_id": 3429, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3429_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCNC(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=N2)=C1", "label": -1}, "5650": {"pro_comp_id": 3430, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3430_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCNC(=O)CCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=N2)=C1", "label": -1}, "5651": {"pro_comp_id": 3431, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3431_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCNC(=O)CCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=N2)=C1", "label": -1}, "5652": {"pro_comp_id": 3432, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3432_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCNC(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=N2)=C1", "label": -1}, "5653": {"pro_comp_id": 3433, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3433_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCNC(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=N2)=C1", "label": -1}, "5654": {"pro_comp_id": 3434, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3434_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC3=CC=C(NC(=O)CCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)=N2)=C1", "label": -1}, "5655": {"pro_comp_id": 3435, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3435_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC3=CC=C(NC(=O)CCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)=N2)=C1", "label": -1}, "5656": {"pro_comp_id": 3436, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3436_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC3=CC=C(NC(=O)CCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)=N2)=C1", "label": -1}, "5657": {"pro_comp_id": 3437, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3437_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC3=CC=C(NC(=O)CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)=N2)=C1", "label": -1}, "5658": {"pro_comp_id": 3438, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3438_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC3=CC=C(NC(=O)CCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)=N2)=C1", "label": -1}, "5659": {"pro_comp_id": 3439, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3439_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC3=CC=C(NC(=O)CCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)=N2)=C1", "label": -1}, "5660": {"pro_comp_id": 3440, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3440_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC3=CC=C(NC(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)=N2)=C1", "label": -1}, "5661": {"pro_comp_id": 3441, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3441_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC3=CC=C(NC(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)=N2)=C1", "label": -1}, "5662": {"pro_comp_id": 3442, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "3442_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC3=CC=C(NC(=O)CCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)=N2)=C1", "label": -1}, "5663": {"pro_comp_id": 3443, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3443_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CC=C(CNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)C=C2)C1", "label": -1}, "5664": {"pro_comp_id": 3444, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3444_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CC=C(NC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)C=C2)C1", "label": -1}, "5665": {"pro_comp_id": 3445, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3445_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CC=C(NC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)C=C2)C1", "label": -1}, "5666": {"pro_comp_id": 3446, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3446_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)N2CCN(C3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)C1", "label": -1}, "5667": {"pro_comp_id": 3447, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3447_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)N2CC3(C2)CN(C2=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C2)C3)C1", "label": -1}, "5668": {"pro_comp_id": 3448, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3448_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)NC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C1", "label": -1}, "5669": {"pro_comp_id": 3449, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_160_lig_smina_out.mol2", "protac_path": "3449_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2[C@@H]1CCCN(C(=O)C2=CC=C(C3=CC=C(NC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C=C3)C=C2)C1", "label": -1}, "5670": {"pro_comp_id": 3450, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_395_lig_smina_out.mol2", "protac_path": "3450_protac.mol2", "smiles": "CC1(OC2=CC=C3[NH]N=C(C4=CC(N5CCN(C(=O)CCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=NC=N4)C3=C2)CC1", "label": -1}, "5671": {"pro_comp_id": 3450, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_395_lig_smina_out.mol2", "protac_path": "3450_protac.mol2", "smiles": "CC1(OC2=CC=C3[NH]N=C(C4=CC(N5CCN(C(=O)CCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=NC=N4)C3=C2)CC1", "label": -1}, "5674": {"pro_comp_id": 3452, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_395_lig_smina_out.mol2", "protac_path": "3452_protac.mol2", "smiles": "CC1(OC2=CC=C3[NH]N=C(C4=CC(N5CCN(C(=O)CCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=NC=N4)C3=C2)CC1", "label": -1}, "5675": {"pro_comp_id": 3452, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_395_lig_smina_out.mol2", "protac_path": "3452_protac.mol2", "smiles": "CC1(OC2=CC=C3[NH]N=C(C4=CC(N5CCN(C(=O)CCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=NC=N4)C3=C2)CC1", "label": -1}, "5676": {"pro_comp_id": 3453, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_395_lig_smina_out.mol2", "protac_path": "3453_protac.mol2", "smiles": "CC1(OC2=CC=C3[NH]N=C(C4=CC(N5CCN(C(=O)CCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCCNC6=O)C7=O)CC5)=NC=N4)C3=C2)CC1", "label": -1}, "5677": {"pro_comp_id": 3453, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_395_lig_smina_out.mol2", "protac_path": "3453_protac.mol2", "smiles": "CC1(OC2=CC=C3[NH]N=C(C4=CC(N5CCN(C(=O)CCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCCNC6=O)C7=O)CC5)=NC=N4)C3=C2)CC1", "label": -1}, "5680": {"pro_comp_id": 3455, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_395_lig_smina_out.mol2", "protac_path": "3455_protac.mol2", "smiles": "CC1(OC2=CC=C3[NH]N=C(C4=CC(N5CCN(C(=O)CCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=NC=N4)C3=C2)CC1", "label": -1}, "5681": {"pro_comp_id": 3455, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_395_lig_smina_out.mol2", "protac_path": "3455_protac.mol2", "smiles": "CC1(OC2=CC=C3[NH]N=C(C4=CC(N5CCN(C(=O)CCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)=NC=N4)C3=C2)CC1", "label": -1}, "5684": {"pro_comp_id": 3457, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC3_O15379_396_lig_smina_out.mol2", "protac_path": "3457_protac.mol2", "smiles": "CCCNNC(=O)C1=CC=C(N2CCN(CCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)C=C1", "label": -1}, "5685": {"pro_comp_id": 3457, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_396_lig_smina_out.mol2", "protac_path": "3457_protac.mol2", "smiles": "CCCNNC(=O)C1=CC=C(N2CCN(CCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)C=C1", "label": -1}, "5686": {"pro_comp_id": 3458, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "EZH2_Q15910_397_lig_smina_out.mol2", "protac_path": "3458_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)C4=CN(CCOCCOCCNC(=O)CN5CCN(C(=O)N6C(C7=CC=C(OC)C=C7OC(C)C)=NC(C7=CC=C(Cl)C=C7)C6C6=CC=C(Cl)C=C6)CC5=O)N=N4)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "5687": {"pro_comp_id": 3459, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "EZH2_Q15910_397_lig_smina_out.mol2", "protac_path": "3459_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)C4=CN(CCOCCOCCOCCNC(=O)CN5CCN(C(=O)N6C(C7=CC=C(OC)C=C7OC(C)C)=NC(C7=CC=C(Cl)C=C7)C6C6=CC=C(Cl)C=C6)CC5=O)N=N4)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "5688": {"pro_comp_id": 3460, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "EZH2_Q15910_397_lig_smina_out.mol2", "protac_path": "3460_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)C4=CN(CCOCCOCCOCCOCCNC(=O)CN5CCN(C(=O)N6C(C7=CC=C(OC)C=C7OC(C)C)=NC(C7=CC=C(Cl)C=C7)C6C6=CC=C(Cl)C=C6)CC5=O)N=N4)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "5689": {"pro_comp_id": 3461, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_397_lig_smina_out.mol2", "protac_path": "3461_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)C4=CN(CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "5690": {"pro_comp_id": 3462, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_397_lig_smina_out.mol2", "protac_path": "3462_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)C4=CN(CC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)N=N4)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "5691": {"pro_comp_id": 3463, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_397_lig_smina_out.mol2", "protac_path": "3463_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)C4=CN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)N=N4)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "5692": {"pro_comp_id": 3464, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_397_lig_smina_out.mol2", "protac_path": "3464_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)C4=CN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)N=N4)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "5693": {"pro_comp_id": 3465, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "EZH2_Q15910_397_lig_smina_out.mol2", "protac_path": "3465_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)C4=CN(CC(=O)N[C@H](CC5=CC=CC=C5)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)OC)N=N4)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "5694": {"pro_comp_id": 3466, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "EZH2_Q15910_398_lig_smina_out.mol2", "protac_path": "3466_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)CCC4=CN(CCOCCOCCOCCNC(=O)C(CC(C)C)NC(=O)C(O)C(N)CC5=CC=CC=C5)N=N4)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "5695": {"pro_comp_id": 3467, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3467_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3C=C(CCCOC4=CC=C(C(C)(C)C5=CC=C(OC[C@H](O)CCl)C=C5)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5696": {"pro_comp_id": 3467, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3467_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3C=C(CCCOC4=CC=C(C(C)(C)C5=CC=C(OC[C@H](O)CCl)C=C5)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5697": {"pro_comp_id": 3468, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3468_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3C=C(CCCCOC4=CC=C(C(C)(C)C5=CC=C(OC[C@H](O)CCl)C=C5)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5698": {"pro_comp_id": 3468, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3468_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3C=C(CCCCOC4=CC=C(C(C)(C)C5=CC=C(OC[C@H](O)CCl)C=C5)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5699": {"pro_comp_id": 3469, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3469_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3C=C(CCCCCOC4=CC=C(C(C)(C)C5=CC=C(OC[C@H](O)CCl)C=C5)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5700": {"pro_comp_id": 3469, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3469_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3C=C(CCCCCOC4=CC=C(C(C)(C)C5=CC=C(OC[C@H](O)CCl)C=C5)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5701": {"pro_comp_id": 3470, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3470_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCCCC2=CN(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5702": {"pro_comp_id": 3470, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3470_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCCCC2=CN(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5703": {"pro_comp_id": 3471, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3471_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCCCCC2=CN(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5704": {"pro_comp_id": 3471, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3471_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCCCCC2=CN(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5705": {"pro_comp_id": 3472, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3472_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCCCCCC2=CN(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5706": {"pro_comp_id": 3472, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3472_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCCCCCC2=CN(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5707": {"pro_comp_id": 3473, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3473_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCCCCCCC2=CN(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5708": {"pro_comp_id": 3473, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3473_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCCCCCCC2=CN(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5709": {"pro_comp_id": 3474, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3474_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCCCCCCCC2=CN(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5710": {"pro_comp_id": 3474, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3474_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCCCCCCCC2=CN(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5711": {"pro_comp_id": 3475, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3475_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCCOCCOCC2=CN(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5712": {"pro_comp_id": 3475, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3475_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCCOCCOCC2=CN(CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)N=N2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5713": {"pro_comp_id": 3476, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3476_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)CNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5714": {"pro_comp_id": 3476, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3476_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)CNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5715": {"pro_comp_id": 3477, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3477_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)CCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5716": {"pro_comp_id": 3477, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3477_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)CCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5717": {"pro_comp_id": 3478, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3478_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5718": {"pro_comp_id": 3478, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3478_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)CCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5719": {"pro_comp_id": 3479, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3479_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CN(C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5720": {"pro_comp_id": 3479, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3479_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CN(C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5721": {"pro_comp_id": 3480, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3480_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CN(CC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5722": {"pro_comp_id": 3480, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3480_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CN(CC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5723": {"pro_comp_id": 3481, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3481_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5724": {"pro_comp_id": 3481, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3481_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5725": {"pro_comp_id": 3482, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3482_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5726": {"pro_comp_id": 3482, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3482_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5727": {"pro_comp_id": 3483, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3483_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CN(C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5728": {"pro_comp_id": 3483, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3483_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CN(C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5729": {"pro_comp_id": 3484, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3484_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CN(CC4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5730": {"pro_comp_id": 3484, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3484_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CN(CC4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5731": {"pro_comp_id": 3485, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3485_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CCN(C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5732": {"pro_comp_id": 3485, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3485_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CCN(C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5733": {"pro_comp_id": 3486, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3486_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CCN(CC4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5734": {"pro_comp_id": 3486, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3486_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CCN(CC4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5735": {"pro_comp_id": 3487, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3487_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)N3CCC4(CC3)CCN(C3=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C3)CC4)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5736": {"pro_comp_id": 3487, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3487_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)N3CCC4(CC3)CCN(C3=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C3)CC4)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5737": {"pro_comp_id": 3488, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3488_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)C3=CC=C(N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5738": {"pro_comp_id": 3488, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3488_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)C3=CC=C(N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5739": {"pro_comp_id": 3489, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3489_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CN(C3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5740": {"pro_comp_id": 3489, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3489_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CN(C3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5741": {"pro_comp_id": 3490, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3490_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CN(CC3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5742": {"pro_comp_id": 3490, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3490_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CN(CC3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5743": {"pro_comp_id": 3491, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3491_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5744": {"pro_comp_id": 3491, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3491_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5745": {"pro_comp_id": 3492, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3492_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5746": {"pro_comp_id": 3492, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3492_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5747": {"pro_comp_id": 3493, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3493_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CN(C4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5748": {"pro_comp_id": 3493, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3493_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CN(C4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5749": {"pro_comp_id": 3494, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3494_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CN(CC4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5750": {"pro_comp_id": 3494, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3494_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CN(CC4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5751": {"pro_comp_id": 3495, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3495_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CCN(C4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5752": {"pro_comp_id": 3495, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3495_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CCN(C4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5753": {"pro_comp_id": 3496, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3496_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CCN(CC4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5754": {"pro_comp_id": 3496, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3496_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(CC3CCN(CC4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5755": {"pro_comp_id": 3497, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3497_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)N3CCC4(CC3)CCN(C3=CC=CC5=C3C(=O)N(C3CCC(=O)NC3=O)C5=O)CC4)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5756": {"pro_comp_id": 3497, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3497_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)N3CCC4(CC3)CCN(C3=CC=CC5=C3C(=O)N(C3CCC(=O)NC3=O)C5=O)CC4)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5757": {"pro_comp_id": 3498, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3498_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)C3=CC=C(N4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5758": {"pro_comp_id": 3498, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_400_lig_smina_out.mol2", "protac_path": "3498_protac.mol2", "smiles": "CC(C)(C1=CC=C(OCC2CCN(C(=O)C3=CC=C(N4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)C=C1)C1=CC=C(OC[C@H](O)CCl)C=C1", "label": -1}, "5759": {"pro_comp_id": 3499, "tar_path": "PCLAF_Q15004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PCLAF_Q15004_401_lig_smina_out.mol2", "protac_path": "3499_protac.mol2", "smiles": "C[C@@H]1CCC2[C@@H](C)[C@@H](OCCN(CCO[C@H]3O[C@@H]4O[C@@]5(C)CCC6[C@H](C)CCC([C@H]3C)[C@]64OO5)C(=O)CCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4", "label": -1}, "5762": {"pro_comp_id": 3501, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_89_lig_smina_out.mol2", "war_path": "AXL_P30530_402_lig_smina_out.mol2", "protac_path": "3501_protac.mol2", "smiles": "CN1C(=O)N(C2CCC(=O)NC2=O)C2=CC=C(CCCOCCOCCN3CCN(CC4=CC=C(C5=CN([C@H]6CC[C@H](O)CC6)C6=NC(NCCC(F)(F)F)=NC=C56)C=C4)CC3)C=C21", "label": -1}, "5764": {"pro_comp_id": 3502, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_89_lig_smina_out.mol2", "war_path": "AXL_P30530_402_lig_smina_out.mol2", "protac_path": "3502_protac.mol2", "smiles": "C[C@H](CC(F)(F)F)NC1=NC=C2C(C3=CC=C(CN4CCN(CCCOCCCC5=CC=C6C(=C5)N(C)C(=O)N6C5CCC(=O)NC5=O)CC4)C=C3)=CN([C@H]3CC[C@H](O)CC3)C2=N1", "label": -1}, "5765": {"pro_comp_id": 3502, "tar_path": "TYRO3_Q06418.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_89_lig_smina_out.mol2", "war_path": "TYRO3_Q06418_402_lig_smina_out.mol2", "protac_path": "3502_protac.mol2", "smiles": "C[C@H](CC(F)(F)F)NC1=NC=C2C(C3=CC=C(CN4CCN(CCCOCCCC5=CC=C6C(=C5)N(C)C(=O)N6C5CCC(=O)NC5=O)CC4)C=C3)=CN([C@H]3CC[C@H](O)CC3)C2=N1", "label": -1}, "5766": {"pro_comp_id": 3503, "tar_path": "MLKL_Q8NB16.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MLKL_Q8NB16_403_lig_smina_out.mol2", "protac_path": "3503_protac.mol2", "smiles": "NC(=O)C1=C(NC2=CC=CC(OCC(=O)NCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=C2)[NH]N=C1C1=CC=C(NS(=O)(=O)C(F)F)C=C1", "label": -1}, "5767": {"pro_comp_id": 3504, "tar_path": "MLKL_Q8NB16.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MLKL_Q8NB16_403_lig_smina_out.mol2", "protac_path": "3504_protac.mol2", "smiles": "NC(=O)C1=C(NC2=CC=CC(OCC(=O)NCCCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=C2)[NH]N=C1C1=CC=C(NS(=O)(=O)C(F)F)C=C1", "label": -1}, "5768": {"pro_comp_id": 3505, "tar_path": "MLKL_Q8NB16.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MLKL_Q8NB16_403_lig_smina_out.mol2", "protac_path": "3505_protac.mol2", "smiles": "NC(=O)C1=C(NC2=CC=CC(OCC(=O)NCCCCCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=C2)[NH]N=C1C1=CC=C(NS(=O)(=O)C(F)F)C=C1", "label": -1}, "5769": {"pro_comp_id": 3506, "tar_path": "MLKL_Q8NB16.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MLKL_Q8NB16_403_lig_smina_out.mol2", "protac_path": "3506_protac.mol2", "smiles": "NC(=O)C1=C(NC2=CC=CC(OCC(=O)NCCCCCCCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=C2)[NH]N=C1C1=CC=C(NS(=O)(=O)C(F)F)C=C1", "label": -1}, "5770": {"pro_comp_id": 3507, "tar_path": "MLKL_Q8NB16.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MLKL_Q8NB16_403_lig_smina_out.mol2", "protac_path": "3507_protac.mol2", "smiles": "NC(=O)C1=C(NC2=CC=CC(OCC(=O)NCCCCCCCCCCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=C2)[NH]N=C1C1=CC=C(NS(=O)(=O)C(F)F)C=C1", "label": -1}, "5771": {"pro_comp_id": 3508, "tar_path": "MLKL_Q8NB16.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MLKL_Q8NB16_403_lig_smina_out.mol2", "protac_path": "3508_protac.mol2", "smiles": "NC(=O)C1=C(NC2=CC=CC(OCCCCCCCC(=O)N3CCC(CCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)=C2)[NH]N=C1C1=CC=C(NS(=O)(=O)C(F)F)C=C1", "label": -1}, "5772": {"pro_comp_id": 3509, "tar_path": "MLKL_Q8NB16.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MLKL_Q8NB16_403_lig_smina_out.mol2", "protac_path": "3509_protac.mol2", "smiles": "NC(=O)C1=C(NC2=CC=CC(OCC(=O)NCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=C2)[NH]N=C1C1=CC=C(NS(=O)(=O)C(F)F)C=C1", "label": -1}, "5773": {"pro_comp_id": 3510, "tar_path": "MLKL_Q8NB16.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MLKL_Q8NB16_403_lig_smina_out.mol2", "protac_path": "3510_protac.mol2", "smiles": "NC(=O)C1=C(NC2=CC=CC(OCC(=O)NCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=C2)[NH]N=C1C1=CC=C(NS(=O)(=O)C(F)F)C=C1", "label": -1}, "5774": {"pro_comp_id": 3511, "tar_path": "MLKL_Q8NB16.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MLKL_Q8NB16_403_lig_smina_out.mol2", "protac_path": "3511_protac.mol2", "smiles": "NC(=O)C1=C(NC2=CC=CC(OCCCCCCCC(=O)N3CCN(C4=CC=C(NC5CCC(=O)NC5=O)C=C4F)CC3)=C2)[NH]N=C1C1=CC=C(NS(=O)(=O)C(F)F)C=C1", "label": -1}, "5775": {"pro_comp_id": 3512, "tar_path": "MLKL_Q8NB16.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_79_lig_smina_out.mol2", "war_path": "MLKL_Q8NB16_403_lig_smina_out.mol2", "protac_path": "3512_protac.mol2", "smiles": "COC1=CC=C(C(=O)N2CCC(CNC(=O)CCCCCCCOC3=CC=CC(NC4=C(C(N)=O)C(C5=CC=C(NS(=O)(=O)C(F)F)C=C5)=N[NH]4)=C3)CC2)C=C1N1CCC(=O)NC1=O", "label": -1}, "5776": {"pro_comp_id": 3513, "tar_path": "MLKL_Q8NB16.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_79_lig_smina_out.mol2", "war_path": "MLKL_Q8NB16_403_lig_smina_out.mol2", "protac_path": "3513_protac.mol2", "smiles": "COC1=CC=C(C(=O)N2CCC3(CCN(C(=O)CCCCCCCOC4=CC=CC(NC5=C(C(N)=O)C(C6=CC=C(NS(=O)(=O)C(F)F)C=C6)=N[NH]5)=C4)CC3)CC2)C=C1N1CCC(=O)NC1=O", "label": -1}, "5777": {"pro_comp_id": 3514, "tar_path": "MLKL_Q8NB16.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_79_lig_smina_out.mol2", "war_path": "MLKL_Q8NB16_403_lig_smina_out.mol2", "protac_path": "3514_protac.mol2", "smiles": "COC1=CC=C(C(=O)N2CCC3(CCN(C(=O)CCC4CCN(C(=O)COC5=CC=CC(NC6=C(C(N)=O)C(C7=CC=C(NS(=O)(=O)C(F)F)C=C7)=N[NH]6)=C5)CC4)CC3)CC2)C=C1N1CCC(=O)NC1=O", "label": -1}, "5778": {"pro_comp_id": 3515, "tar_path": "MLKL_Q8NB16.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_79_lig_smina_out.mol2", "war_path": "MLKL_Q8NB16_403_lig_smina_out.mol2", "protac_path": "3515_protac.mol2", "smiles": "COC1=CC=C(C(=O)N2CCC3(CCN(C(=O)COCCOCCOC4=CC=CC(NC5=C(C(N)=O)C(C6=CC=C(NS(=O)(=O)C(F)F)C=C6)=N[NH]5)=C4)CC3)CC2)C=C1N1CCC(=O)NC1=O", "label": -1}, "5779": {"pro_comp_id": 3516, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3516_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5780": {"pro_comp_id": 3516, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3516_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5781": {"pro_comp_id": 3517, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3517_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5782": {"pro_comp_id": 3517, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3517_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5783": {"pro_comp_id": 3518, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3518_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5784": {"pro_comp_id": 3518, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3518_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5785": {"pro_comp_id": 3519, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3519_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5786": {"pro_comp_id": 3519, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3519_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5787": {"pro_comp_id": 3520, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3520_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5788": {"pro_comp_id": 3520, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3520_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5789": {"pro_comp_id": 3521, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3521_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5790": {"pro_comp_id": 3521, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3521_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5791": {"pro_comp_id": 3522, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3522_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5792": {"pro_comp_id": 3522, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3522_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5793": {"pro_comp_id": 3523, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3523_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5794": {"pro_comp_id": 3523, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3523_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5795": {"pro_comp_id": 3524, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3524_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5796": {"pro_comp_id": 3524, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3524_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5797": {"pro_comp_id": 3525, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3525_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5798": {"pro_comp_id": 3525, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3525_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5799": {"pro_comp_id": 3526, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3526_protac.mol2", "smiles": "CC1=NOC([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCN2C=C(C3=CC(C4=CC=CC=C4O)=NN=C3N)C=N2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "5800": {"pro_comp_id": 3526, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3526_protac.mol2", "smiles": "CC1=NOC([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCN2C=C(C3=CC(C4=CC=CC=C4O)=NN=C3N)C=N2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "5801": {"pro_comp_id": 3527, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3527_protac.mol2", "smiles": "CC1=NOC([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCN2C=C(C3=CC(C4=CC=CC=C4O)=NN=C3N)C=N2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "5802": {"pro_comp_id": 3527, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3527_protac.mol2", "smiles": "CC1=NOC([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCN2C=C(C3=CC(C4=CC=CC=C4O)=NN=C3N)C=N2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "5803": {"pro_comp_id": 3528, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3528_protac.mol2", "smiles": "CC1=NOC([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCCN2C=C(C3=CC(C4=CC=CC=C4O)=NN=C3N)C=N2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "5804": {"pro_comp_id": 3528, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3528_protac.mol2", "smiles": "CC1=NOC([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCCN2C=C(C3=CC(C4=CC=CC=C4O)=NN=C3N)C=N2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "5805": {"pro_comp_id": 3529, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3529_protac.mol2", "smiles": "CC1=NOC([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCCCN2C=C(C3=CC(C4=CC=CC=C4O)=NN=C3N)C=N2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "5806": {"pro_comp_id": 3529, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3529_protac.mol2", "smiles": "CC1=NOC([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCCCN2C=C(C3=CC(C4=CC=CC=C4O)=NN=C3N)C=N2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "5807": {"pro_comp_id": 3530, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3530_protac.mol2", "smiles": "CC1=NOC([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCCCCN2C=C(C3=CC(C4=CC=CC=C4O)=NN=C3N)C=N2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "5808": {"pro_comp_id": 3530, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3530_protac.mol2", "smiles": "CC1=NOC([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCCCCN2C=C(C3=CC(C4=CC=CC=C4O)=NN=C3N)C=N2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "5809": {"pro_comp_id": 3531, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3531_protac.mol2", "smiles": "CC1=NOC([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCCCCCCN2C=C(C3=CC(C4=CC=CC=C4O)=NN=C3N)C=N2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "5810": {"pro_comp_id": 3531, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3531_protac.mol2", "smiles": "CC1=NOC([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCCCCCCCN2C=C(C3=CC(C4=CC=CC=C4O)=NN=C3N)C=N2)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "5811": {"pro_comp_id": 3532, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3532_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5812": {"pro_comp_id": 3532, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3532_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5813": {"pro_comp_id": 3533, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3533_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5814": {"pro_comp_id": 3533, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3533_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3C=C(C4=CC(C5=CC=CC=C5O)=NN=C4N)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5815": {"pro_comp_id": 3534, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3534_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCN3CCN(CCCN4C=C(C5=CC(C6=CC=CC=C6O)=NN=C5N)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5816": {"pro_comp_id": 3534, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3534_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCN3CCN(CCCN4C=C(C5=CC(C6=CC=CC=C6O)=NN=C5N)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5817": {"pro_comp_id": 3535, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3535_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCN3CCC(CCCN4C=C(C5=CC(C6=CC=CC=C6O)=NN=C5N)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5818": {"pro_comp_id": 3535, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3535_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCN3CCC(CCCN4C=C(C5=CC(C6=CC=CC=C6O)=NN=C5N)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5819": {"pro_comp_id": 3536, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3536_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC(N4C=C(C5=CC(C6=CC=CC=C6O)=NN=C5N)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5820": {"pro_comp_id": 3536, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3536_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCC(N4C=C(C5=CC(C6=CC=CC=C6O)=NN=C5N)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5821": {"pro_comp_id": 3537, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3537_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@H]3CC[C@H](CN4CC5(CCC(N6C=C(C7=CC(C8=CC=CC=C8O)=NN=C7N)C=N6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5822": {"pro_comp_id": 3537, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3537_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@H]3CC[C@H](CN4CC5(CCC(N6C=C(C7=CC(C8=CC=CC=C8O)=NN=C7N)C=N6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5823": {"pro_comp_id": 3538, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3538_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@H]3CC[C@H](CN4CCC5(CCC(N6C=C(C7=CC(C8=CC=CC=C8O)=NN=C7N)C=N6)CC5)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5824": {"pro_comp_id": 3538, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3538_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@H]3CC[C@H](CN4CCC5(CCC(N6C=C(C7=CC(C8=CC=CC=C8O)=NN=C7N)C=N6)CC5)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5825": {"pro_comp_id": 3539, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3539_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCC(N4CC5(CCC(N6C=C(C7=CC(C8=CC=CC=C8O)=NN=C7N)C=N6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5826": {"pro_comp_id": 3539, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3539_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCC(N4CC5(CCC(N6C=C(C7=CC(C8=CC=CC=C8O)=NN=C7N)C=N6)CC5)C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5827": {"pro_comp_id": 3540, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_404_lig_smina_out.mol2", "protac_path": "3540_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCC(N4CCC5(CCC(N6C=C(C7=CC(C8=CC=CC=C8O)=NN=C7N)C=N6)CC5)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5828": {"pro_comp_id": 3540, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_404_lig_smina_out.mol2", "protac_path": "3540_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCC(N4CCC5(CCC(N6C=C(C7=CC(C8=CC=CC=C8O)=NN=C7N)C=N6)CC5)CC4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5829": {"pro_comp_id": 3541, "tar_path": "S100A4_P26447.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "S100A4_P26447_405_lig_smina_out.mol2", "protac_path": "3541_protac.mol2", "smiles": "CC1=CC(C(=O)NCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC=C1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O", "label": -1}, "5830": {"pro_comp_id": 3542, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3542_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)CN2CCN(CCOCC(=O)NC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)CC1", "label": -1}, "5831": {"pro_comp_id": 3543, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3543_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)CN2CCN(CCOCCOCC(=O)NC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)CC1", "label": -1}, "5832": {"pro_comp_id": 3544, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3544_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)CCCN2CCN(CCOCC(=O)NC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)CC1", "label": -1}, "5833": {"pro_comp_id": 3545, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3545_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)CCCN2CCN(CCOCCOCC(=O)NC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)CC1", "label": -1}, "5834": {"pro_comp_id": 3546, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3546_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)CCCN2CCN(C(=O)CCC(=O)NC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)CC1", "label": -1}, "5835": {"pro_comp_id": 3547, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3547_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)CN2CCN(C(=O)CCC(=O)NC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)CC1", "label": -1}, "5836": {"pro_comp_id": 3548, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3548_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)CN2CCN(C(=O)CCCC(=O)NC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)CC1", "label": -1}, "5837": {"pro_comp_id": 3549, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3549_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)CN2CCN(CC#CC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)CC1", "label": -1}, "5838": {"pro_comp_id": 3550, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3550_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCCN(C(=O)CN2CCC(CN3CCN(CC#CC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)C1", "label": -1}, "5839": {"pro_comp_id": 3550, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3550_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)CN2CCC(N3CCN(CC#CC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)CC1", "label": -1}, "5840": {"pro_comp_id": 3552, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3552_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)C2=CC=C(N3CCN(CC#CC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)N=C2)CC1", "label": -1}, "5841": {"pro_comp_id": 3553, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3553_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CC2=CC=C(C#CC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)N=C2)CC1", "label": -1}, "5842": {"pro_comp_id": 3554, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3554_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)C2=CC=C(N3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)N=C2)CC1", "label": -1}, "5843": {"pro_comp_id": 3555, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3555_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)CN2CCN(CC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)CC1", "label": -1}, "5844": {"pro_comp_id": 3556, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3556_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)CN2CCN(CC3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)CC2)CC1", "label": -1}, "5845": {"pro_comp_id": 3557, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3557_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CC2CN(CC3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)C2)CC1", "label": -1}, "5846": {"pro_comp_id": 3558, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3558_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)CN2CCN(CC3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1", "label": -1}, "5847": {"pro_comp_id": 3559, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3559_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(C(=O)CN2CCN(CC3CN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1", "label": -1}, "5848": {"pro_comp_id": 3560, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3560_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CC2CN(CC3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)CC1", "label": -1}, "5849": {"pro_comp_id": 3561, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3561_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CC2CN(CC3CN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)C2)CC1", "label": -1}, "5850": {"pro_comp_id": 3562, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3562_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CC2=CC=C(C#CC3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C2)CC1", "label": -1}, "5851": {"pro_comp_id": 3563, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3563_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CC2CCN(C3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "5852": {"pro_comp_id": 3564, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_E41K_Q06187_24_lig_smina_out.mol2", "protac_path": "3564_protac.mol2", "smiles": "NC1=NC=NC2=C1C(C1=CC=C(OC3=CC=CC=C3)C=C1)=NN2C1CCN(CC2CN(C3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1", "label": -1}, "5853": {"pro_comp_id": 3565, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_264_lig_smina_out.mol2", "protac_path": "3565_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)CCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "5854": {"pro_comp_id": 3565, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_264_lig_smina_out.mol2", "protac_path": "3565_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)CCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "5855": {"pro_comp_id": 3565, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_264_lig_smina_out.mol2", "protac_path": "3565_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)CCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "5856": {"pro_comp_id": 3566, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "3566_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCCCCN4C=C(CCCCN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "5857": {"pro_comp_id": 3567, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "3567_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCCCN4C=C(CCCCN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "5858": {"pro_comp_id": 3568, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "3568_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCCCN4C=C(CCCCCN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "5859": {"pro_comp_id": 3569, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "3569_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCCCCCCCN4C=C(CCN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "5860": {"pro_comp_id": 3570, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "3570_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCCCCN4C=C(CCCCCN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "5861": {"pro_comp_id": 3571, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "3571_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCCCN4C=C(CCCCCCN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "5862": {"pro_comp_id": 3572, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "3572_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCCCCCCCN4C=C(CCCCCCN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "5863": {"pro_comp_id": 3573, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "3573_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCCCCCCN4C=C(CCCCCCCN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "5864": {"pro_comp_id": 3574, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "3574_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCCCN4C=C(CCCCCCCCCCN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "5865": {"pro_comp_id": 3575, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "3575_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCCCCCCN4C=C(CCCCCN5CCC(NC(=O)C6=C(NC(=O)C7=C(Cl)C=CC=C7Cl)C=N[NH]6)CC5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "5866": {"pro_comp_id": 3576, "tar_path": "VHL_P40337.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VHL_P40337_110_lig_smina_out.mol2", "protac_path": "3576_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCNC(=O)C3=CN(CCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C(=O)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5867": {"pro_comp_id": 3577, "tar_path": "VHL_P40337.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VHL_P40337_110_lig_smina_out.mol2", "protac_path": "3577_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)C3=CN(CCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C(=O)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5868": {"pro_comp_id": 3578, "tar_path": "VHL_P40337.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VHL_P40337_110_lig_smina_out.mol2", "protac_path": "3578_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C3=CN(CCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C(=O)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5869": {"pro_comp_id": 3579, "tar_path": "VHL_P40337.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VHL_P40337_110_lig_smina_out.mol2", "protac_path": "3579_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)C3=CN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C(=O)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5875": {"pro_comp_id": 3585, "tar_path": "TG2_P21980.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TG2_P21980_406_lig_smina_out.mol2", "protac_path": "3585_protac.mol2", "smiles": "CC1=CC(N(C)CCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC(NC2=CC=C(NC(=O)CC3=CC=CC=C3)C=C2)=N1", "label": -1}, "5876": {"pro_comp_id": 3586, "tar_path": "TG2_P21980.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TG2_P21980_406_lig_smina_out.mol2", "protac_path": "3586_protac.mol2", "smiles": "CC1=CC(N(C)CCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC(NC2=CC=C(NC(=O)CC3=CC=CC=C3)C=C2)=N1", "label": -1}, "5877": {"pro_comp_id": 3587, "tar_path": "TG2_P21980.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TG2_P21980_406_lig_smina_out.mol2", "protac_path": "3587_protac.mol2", "smiles": "CC1=CC(N(C)CCOCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC(NC2=CC=C(NC(=O)CC3=CC=CC=C3)C=C2)=N1", "label": -1}, "5878": {"pro_comp_id": 3588, "tar_path": "TG2_P21980.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TG2_P21980_406_lig_smina_out.mol2", "protac_path": "3588_protac.mol2", "smiles": "CC1=CC(N(C)CCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC(NC2=CC=C(NC(=O)CC3=CC=CC=C3)C=C2)=N1", "label": -1}, "5879": {"pro_comp_id": 3589, "tar_path": "TG2_P21980.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TG2_P21980_406_lig_smina_out.mol2", "protac_path": "3589_protac.mol2", "smiles": "CC1=CC(N(C)CCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC(NC2=CC=C(NC(=O)CC3=CC=CC=C3)C=C2)=N1", "label": -1}, "5880": {"pro_comp_id": 3590, "tar_path": "TG2_P21980.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "TG2_P21980_406_lig_smina_out.mol2", "protac_path": "3590_protac.mol2", "smiles": "CC1=CC(N(C)CCOCCOCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC(NC2=CC=C(NC(=O)CC3=CC=CC=C3)C=C2)=N1", "label": -1}, "5881": {"pro_comp_id": 3591, "tar_path": "TG2_P21980.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TG2_P21980_406_lig_smina_out.mol2", "protac_path": "3591_protac.mol2", "smiles": "CC1=CC(N(C)CCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=NC(NC2=CC=C(NC(=O)CC3=CC=CC=C3)C=C2)=N1", "label": -1}, "5882": {"pro_comp_id": 3592, "tar_path": "TG2_P21980.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TG2_P21980_406_lig_smina_out.mol2", "protac_path": "3592_protac.mol2", "smiles": "CC1=CC(N(C)CCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=NC(NC2=CC=C(NC(=O)CC3=CC=CC=C3)C=C2)=N1", "label": -1}, "5883": {"pro_comp_id": 3593, "tar_path": "TG2_P21980.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TG2_P21980_406_lig_smina_out.mol2", "protac_path": "3593_protac.mol2", "smiles": "CC1=CC(N(C)CCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=NC(NC2=CC=C(NC(=O)CC3=CC=CC=C3)C=C2)=N1", "label": -1}, "5884": {"pro_comp_id": 3594, "tar_path": "TG2_P21980.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TG2_P21980_406_lig_smina_out.mol2", "protac_path": "3594_protac.mol2", "smiles": "CC1=CC(N(C)CCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=NC(NC2=CC=C(NC(=O)CC3=CC=CC=C3)C=C2)=N1", "label": -1}, "5885": {"pro_comp_id": 3595, "tar_path": "TG2_P21980.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TG2_P21980_406_lig_smina_out.mol2", "protac_path": "3595_protac.mol2", "smiles": "CC1=CC(N(C)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=NC(NC2=CC=C(NC(=O)CC3=CC=CC=C3)C=C2)=N1", "label": -1}, "5886": {"pro_comp_id": 3596, "tar_path": "HSP90alpha_P07900.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90alpha_P07900_407_lig_smina_out.mol2", "protac_path": "3596_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)/N=C2/CC(=O)C(NCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5887": {"pro_comp_id": 3596, "tar_path": "HSP90beta_P08238.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90beta_P08238_407_lig_smina_out.mol2", "protac_path": "3596_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)/N=C2/CC(=O)C(NCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5888": {"pro_comp_id": 3597, "tar_path": "HSP90alpha_P07900.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90alpha_P07900_407_lig_smina_out.mol2", "protac_path": "3597_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5889": {"pro_comp_id": 3597, "tar_path": "HSP90beta_P08238.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90beta_P08238_407_lig_smina_out.mol2", "protac_path": "3597_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5890": {"pro_comp_id": 3598, "tar_path": "HSP90alpha_P07900.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90alpha_P07900_407_lig_smina_out.mol2", "protac_path": "3598_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCCOCCCCOCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5891": {"pro_comp_id": 3598, "tar_path": "HSP90beta_P08238.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90beta_P08238_407_lig_smina_out.mol2", "protac_path": "3598_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCCOCCCCOCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5892": {"pro_comp_id": 3599, "tar_path": "HSP90alpha_P07900.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90alpha_P07900_407_lig_smina_out.mol2", "protac_path": "3599_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCCOCCOCCOCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5893": {"pro_comp_id": 3599, "tar_path": "HSP90beta_P08238.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90beta_P08238_407_lig_smina_out.mol2", "protac_path": "3599_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCCOCCOCCOCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5894": {"pro_comp_id": 3600, "tar_path": "HSP90alpha_P07900.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90alpha_P07900_407_lig_smina_out.mol2", "protac_path": "3600_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5895": {"pro_comp_id": 3600, "tar_path": "HSP90beta_P08238.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90beta_P08238_407_lig_smina_out.mol2", "protac_path": "3600_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5896": {"pro_comp_id": 3601, "tar_path": "HSP90alpha_P07900.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90alpha_P07900_407_lig_smina_out.mol2", "protac_path": "3601_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5897": {"pro_comp_id": 3601, "tar_path": "HSP90beta_P08238.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90beta_P08238_407_lig_smina_out.mol2", "protac_path": "3601_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5898": {"pro_comp_id": 3602, "tar_path": "HSP90alpha_P07900.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90alpha_P07900_407_lig_smina_out.mol2", "protac_path": "3602_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5899": {"pro_comp_id": 3602, "tar_path": "HSP90beta_P08238.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HSP90beta_P08238_407_lig_smina_out.mol2", "protac_path": "3602_protac.mol2", "smiles": "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", "label": -1}, "5900": {"pro_comp_id": 3603, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "3603_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3=CC=NC(N4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5901": {"pro_comp_id": 3604, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "3604_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3=CC=CC(N4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5902": {"pro_comp_id": 3605, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "3605_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3=CC=C(N4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)N=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5903": {"pro_comp_id": 3606, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "3606_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3=CC=CC(N4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5904": {"pro_comp_id": 3607, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "3607_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3=CSC(N4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5905": {"pro_comp_id": 3608, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "3608_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CC3=CC=NC(N4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5906": {"pro_comp_id": 3609, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "3609_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC3=CC=NC(N4CCN(C5=CC(C6=CC=CC=C6O)=NN=C5N)CC4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5907": {"pro_comp_id": 3610, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "3610_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3=CC=CC(N4CCN(C5=NC(C6=CC=CC=C6O)=NN=C5N)CC4)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5908": {"pro_comp_id": 3611, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_94_lig_smina_out.mol2", "protac_path": "3611_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3=CC=NC(N4CCN(C5=CN=NC(C6=CC=CC=C6O)=C5)CC4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "5909": {"pro_comp_id": 3612, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3612_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5910": {"pro_comp_id": 3613, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3613_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5911": {"pro_comp_id": 3614, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3614_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5912": {"pro_comp_id": 3615, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3615_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CCCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5913": {"pro_comp_id": 3616, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3616_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CCCCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5914": {"pro_comp_id": 3617, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3617_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CCCCCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5915": {"pro_comp_id": 3618, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3618_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CCCCCCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5916": {"pro_comp_id": 3619, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3619_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CCCCCCCCCC(=O)NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5917": {"pro_comp_id": 3620, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3620_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CCCCC(=O)NC6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5918": {"pro_comp_id": 3621, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3621_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CC(=O)NCCOCCNC6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5919": {"pro_comp_id": 3622, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3622_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CC(=O)NCCOCCOCCNC6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5920": {"pro_comp_id": 3623, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3623_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CC(=O)NCCOCCOCCOCCNC6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5921": {"pro_comp_id": 3624, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3624_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CC(=O)NCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5922": {"pro_comp_id": 3625, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3625_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CC(=O)N6CCN(CCNC7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5923": {"pro_comp_id": 3626, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_408_lig_smina_out.mol2", "protac_path": "3626_protac.mol2", "smiles": "N#CC1=CC=CC(C2=NN(CC3=CC=CC(C4=NC=C(OCC5CCN(CC(=O)N6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)C=N4)=C3)C(=O)C=C2)=C1", "label": -1}, "5924": {"pro_comp_id": 3627, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3627_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CCC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)CC3=C2)C=C1Cl", "label": -1}, "5925": {"pro_comp_id": 3628, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3628_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CCC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1Cl", "label": -1}, "5926": {"pro_comp_id": 3629, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3629_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CCC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1Cl", "label": -1}, "5927": {"pro_comp_id": 3630, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3630_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CCC2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1Cl", "label": -1}, "5928": {"pro_comp_id": 3631, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3631_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CNC2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1Cl", "label": -1}, "5929": {"pro_comp_id": 3632, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3632_protac.mol2", "smiles": "CC1=CC=C(NC(=O)COC2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1Cl", "label": -1}, "5930": {"pro_comp_id": 3633, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3633_protac.mol2", "smiles": "CC1=CC=C(NC(=O)/C=C/C2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1Cl", "label": -1}, "5931": {"pro_comp_id": 3634, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3634_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CC(C)C2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1Cl", "label": -1}, "5932": {"pro_comp_id": 3635, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3635_protac.mol2", "smiles": "CC1=CC=C(NC(=O)C(C)CC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)CC3=C2)C=C1Cl", "label": -1}, "5933": {"pro_comp_id": 3636, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3636_protac.mol2", "smiles": "CC1=C(Cl)C=C(NC(=O)CCC2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1CN1CCN(C)CC1", "label": -1}, "5934": {"pro_comp_id": 3637, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3637_protac.mol2", "smiles": "CC1=C(Cl)C=C(NC(=O)CCC2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1CN1CCOCC1", "label": -1}, "5935": {"pro_comp_id": 3638, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3638_protac.mol2", "smiles": "CC1=C(Cl)C=C(NC(=O)CCC2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1CN1CCN(C2CCOCC2)CC1", "label": -1}, "5936": {"pro_comp_id": 3639, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3639_protac.mol2", "smiles": "CC1=C(Cl)C=C(NC(=O)CCC2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1CN1CCC(N2CCOCC2)CC1", "label": -1}, "5937": {"pro_comp_id": 3640, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3640_protac.mol2", "smiles": "CC1=C(Cl)C=C(NC(=O)CCC2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1CN1CCN(C2COC2)CC1", "label": -1}, "5938": {"pro_comp_id": 3641, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3641_protac.mol2", "smiles": "CC1=C(Cl)C=C(NC(=O)CCC2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1CN1CC(N2CCOCC2)C1", "label": -1}, "5939": {"pro_comp_id": 3642, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3642_protac.mol2", "smiles": "CC1=C(Cl)C=C(NC(=O)CCC2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)C=C1CN1CC2(COC2)C1", "label": -1}, "5940": {"pro_comp_id": 3643, "tar_path": "GSPT1_P15170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GSPT1_P15170_409_lig_smina_out.mol2", "protac_path": "3643_protac.mol2", "smiles": "COCCN(C)CC1=CC(NC(=O)CCC2=CC=C3CN(C4CCC(=O)NC4=O)C(=O)C3=C2)=CC(Cl)=C1C", "label": -1}, "5941": {"pro_comp_id": 3644, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "3644_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN(C)CC(=O)NCCOCCOCCNC1=CC=C(OC)C2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "5942": {"pro_comp_id": 3645, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_410_lig_smina_out.mol2", "protac_path": "3645_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)=C1", "label": -1}, "5943": {"pro_comp_id": 3645, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_410_lig_smina_out.mol2", "protac_path": "3645_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)=C1", "label": -1}, "5944": {"pro_comp_id": 3645, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_410_lig_smina_out.mol2", "protac_path": "3645_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)=C1", "label": -1}, "5945": {"pro_comp_id": 3646, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_410_lig_smina_out.mol2", "protac_path": "3646_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)=C1", "label": -1}, "5946": {"pro_comp_id": 3646, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_410_lig_smina_out.mol2", "protac_path": "3646_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)=C1", "label": -1}, "5947": {"pro_comp_id": 3646, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_410_lig_smina_out.mol2", "protac_path": "3646_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)=C1", "label": -1}, "5948": {"pro_comp_id": 3647, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_410_lig_smina_out.mol2", "protac_path": "3647_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)=C1", "label": -1}, "5949": {"pro_comp_id": 3647, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_410_lig_smina_out.mol2", "protac_path": "3647_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)=C1", "label": -1}, "5950": {"pro_comp_id": 3647, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_410_lig_smina_out.mol2", "protac_path": "3647_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)=C1", "label": -1}, "5951": {"pro_comp_id": 3648, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_410_lig_smina_out.mol2", "protac_path": "3648_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCCOCCOCCOCC2=CN(CCOCCOCC(=O)N[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)=C1", "label": -1}, "5952": {"pro_comp_id": 3648, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_410_lig_smina_out.mol2", "protac_path": "3648_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCCOCCOCCOCC2=CN(CCOCCOCC(=O)N[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)=C1", "label": -1}, "5953": {"pro_comp_id": 3648, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_410_lig_smina_out.mol2", "protac_path": "3648_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCCOCCOCCOCC2=CN(CCOCCOCC(=O)N[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)=C1", "label": -1}, "5954": {"pro_comp_id": 3649, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_410_lig_smina_out.mol2", "protac_path": "3649_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCCOCCOCCOC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=C1", "label": -1}, "5955": {"pro_comp_id": 3649, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_410_lig_smina_out.mol2", "protac_path": "3649_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCCOCCOCCOC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=C1", "label": -1}, "5956": {"pro_comp_id": 3649, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_410_lig_smina_out.mol2", "protac_path": "3649_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCCOCCOCCOC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=C1", "label": -1}, "5957": {"pro_comp_id": 3650, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD2_P25440_410_lig_smina_out.mol2", "protac_path": "3650_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCCOCCOCCOCCOC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=C1", "label": -1}, "5958": {"pro_comp_id": 3650, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD3_Q15059_410_lig_smina_out.mol2", "protac_path": "3650_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCCOCCOCCOCCOC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=C1", "label": -1}, "5959": {"pro_comp_id": 3650, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_410_lig_smina_out.mol2", "protac_path": "3650_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCCOCCOCCOCCOC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=C1", "label": -1}, "5960": {"pro_comp_id": 3651, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_410_lig_smina_out.mol2", "protac_path": "3651_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)=C1", "label": -1}, "5961": {"pro_comp_id": 3651, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_410_lig_smina_out.mol2", "protac_path": "3651_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)=C1", "label": -1}, "5962": {"pro_comp_id": 3651, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_410_lig_smina_out.mol2", "protac_path": "3651_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)=C1", "label": -1}, "5963": {"pro_comp_id": 3652, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_410_lig_smina_out.mol2", "protac_path": "3652_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)=C1", "label": -1}, "5964": {"pro_comp_id": 3652, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_410_lig_smina_out.mol2", "protac_path": "3652_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)=C1", "label": -1}, "5965": {"pro_comp_id": 3652, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_410_lig_smina_out.mol2", "protac_path": "3652_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)=C1", "label": -1}, "5966": {"pro_comp_id": 3653, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_410_lig_smina_out.mol2", "protac_path": "3653_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)=C1", "label": -1}, "5967": {"pro_comp_id": 3653, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_410_lig_smina_out.mol2", "protac_path": "3653_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)=C1", "label": -1}, "5968": {"pro_comp_id": 3653, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_410_lig_smina_out.mol2", "protac_path": "3653_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)=C1", "label": -1}, "5969": {"pro_comp_id": 3654, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD2_P25440_410_lig_smina_out.mol2", "protac_path": "3654_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCOCCOCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)=C1", "label": -1}, "5970": {"pro_comp_id": 3654, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD3_Q15059_410_lig_smina_out.mol2", "protac_path": "3654_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCOCCOCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)=C1", "label": -1}, "5971": {"pro_comp_id": 3654, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_410_lig_smina_out.mol2", "protac_path": "3654_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCOCCOCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)=C1", "label": -1}, "5972": {"pro_comp_id": 3655, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_410_lig_smina_out.mol2", "protac_path": "3655_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCOCCOCCOCCN3C=C(COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=N2)=C1", "label": -1}, "5973": {"pro_comp_id": 3655, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_410_lig_smina_out.mol2", "protac_path": "3655_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCOCCOCCOCCN3C=C(COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=N2)=C1", "label": -1}, "5974": {"pro_comp_id": 3655, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_410_lig_smina_out.mol2", "protac_path": "3655_protac.mol2", "smiles": "COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C3=CC=CC=C3OC)C2)C1C1=CC=CC(OCC2=CN(CCOCCOCCOCCN3C=C(COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)N=N2)=C1", "label": -1}, "5975": {"pro_comp_id": 3656, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_411_lig_smina_out.mol2", "protac_path": "3656_protac.mol2", "smiles": "CC1(C)CC[C@]2(C(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CCC3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1", "label": -1}, "5976": {"pro_comp_id": 3657, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_411_lig_smina_out.mol2", "protac_path": "3657_protac.mol2", "smiles": "CC1(C)CC[C@]2(C(=O)NCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CCC3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1", "label": -1}, "5977": {"pro_comp_id": 3658, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_411_lig_smina_out.mol2", "protac_path": "3658_protac.mol2", "smiles": "CC1(C)CC[C@]2(C(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CCC3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1", "label": -1}, "5978": {"pro_comp_id": 3659, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_411_lig_smina_out.mol2", "protac_path": "3659_protac.mol2", "smiles": "CC1(C)CC[C@]2(C(=O)NCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CCC3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1", "label": -1}, "5979": {"pro_comp_id": 3660, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_411_lig_smina_out.mol2", "protac_path": "3660_protac.mol2", "smiles": "CC1(C)CC[C@]2(C(=O)NCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CCC3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1", "label": -1}, "5980": {"pro_comp_id": 3661, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_411_lig_smina_out.mol2", "protac_path": "3661_protac.mol2", "smiles": "CC1(C)CC[C@]2(C(=O)NCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CCC3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1", "label": -1}, "5981": {"pro_comp_id": 3662, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_411_lig_smina_out.mol2", "protac_path": "3662_protac.mol2", "smiles": "CC1(C)CC[C@]2(C(=O)NCCCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CCC3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1", "label": -1}, "5982": {"pro_comp_id": 3663, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_411_lig_smina_out.mol2", "protac_path": "3663_protac.mol2", "smiles": "CC1(C)CC[C@]2(C(=O)NCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CCC3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1", "label": -1}, "5983": {"pro_comp_id": 3664, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_411_lig_smina_out.mol2", "protac_path": "3664_protac.mol2", "smiles": "CC1(C)CC[C@]2(C(=O)NCCOCCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CCC3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1", "label": -1}, "5984": {"pro_comp_id": 3665, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_411_lig_smina_out.mol2", "protac_path": "3665_protac.mol2", "smiles": "CC1(C)CC[C@]2(C(=O)NCCOCCCOCCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CCC3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1", "label": -1}, "5985": {"pro_comp_id": 3666, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_412_lig_smina_out.mol2", "protac_path": "3666_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C(=O)C4=CC=C(N5CCN(CC6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5986": {"pro_comp_id": 3667, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_412_lig_smina_out.mol2", "protac_path": "3667_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C(=O)C4=CC=C(N5CCN(C6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5987": {"pro_comp_id": 3668, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3668_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCN(CC6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5988": {"pro_comp_id": 3669, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3669_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCN(C6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5989": {"pro_comp_id": 3670, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3670_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCC(N6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5990": {"pro_comp_id": 3671, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3671_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCCN(C6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5991": {"pro_comp_id": 3672, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3672_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCCN(C6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CCC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5992": {"pro_comp_id": 3673, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3673_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CC6CC(C5)CN(C5CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC5)C6)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5993": {"pro_comp_id": 3674, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3674_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CC6(C5)CN(C5CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC5)C6)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5994": {"pro_comp_id": 3675, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3675_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCC6(C5)CN(C5CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC5)C6)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5995": {"pro_comp_id": 3676, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3676_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCN(CC6CN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)C6)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5996": {"pro_comp_id": 3677, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3677_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCN(C6CN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)C6)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5997": {"pro_comp_id": 3678, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3678_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CCCN(C6CN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)C6)CC5)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5998": {"pro_comp_id": 3679, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3679_protac.mol2", "smiles": "N#CC1=CC=C(N2CCC3(CCN(C4=CC=C(C(=O)N5CC6(C5)CN(C5CN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)C5)C6)C=C4)CC3)C2)C=C1Cl", "label": -1}, "5999": {"pro_comp_id": 3680, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3680_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "6000": {"pro_comp_id": 3681, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3681_protac.mol2", "smiles": "C[C@@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "6001": {"pro_comp_id": 3682, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3682_protac.mol2", "smiles": "C[C@@H]1N(C2=CC=C(C#N)C(Cl)=C2)CCC12CCN(C1=CC=C(C(=O)N3CCN(C4CN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C4)CC3)C=C1)CC2", "label": -1}, "6002": {"pro_comp_id": 3683, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3683_protac.mol2", "smiles": "C[C@H]1N(C2=CC=C(C#N)C(Cl)=C2)CCC12CCN(C1=CC=C(C(=O)N3CCN(C4CN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C4)CC3)C=C1)CC2", "label": -1}, "6003": {"pro_comp_id": 3684, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3684_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(C(F)(F)F)=C1", "label": -1}, "6004": {"pro_comp_id": 3685, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3685_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(C(F)F)=C1", "label": -1}, "6005": {"pro_comp_id": 3686, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3686_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(F)=C1", "label": -1}, "6006": {"pro_comp_id": 3687, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3687_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)CC4)C=C3)CC2)CN1C1=CN=C(C#N)C(C(F)(F)F)=C1", "label": -1}, "6007": {"pro_comp_id": 3688, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3688_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "6008": {"pro_comp_id": 3689, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3689_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(C5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "6009": {"pro_comp_id": 3690, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3690_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(CN5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "6010": {"pro_comp_id": 3691, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3691_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(N5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "6011": {"pro_comp_id": 3692, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3692_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CC5(C4)CN(C4=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C4)C5)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "6012": {"pro_comp_id": 3693, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3693_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(CC5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "6013": {"pro_comp_id": 3694, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3694_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4C[C@@H]5C[C@H]4CN5C4CN(C5=CC6=C(C=C5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "6014": {"pro_comp_id": 3695, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3695_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4C[C@H]5C[C@@H]4CN5C4CN(C5=CC6=C(C=C5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "6015": {"pro_comp_id": 3696, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3696_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCC(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "6016": {"pro_comp_id": 3697, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3697_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CCN(C5(C#N)CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)CC4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "6017": {"pro_comp_id": 3698, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AR_P10275_413_lig_smina_out.mol2", "protac_path": "3698_protac.mol2", "smiles": "C[C@H]1CC2(CCN(C3=CC=C(C(=O)N4CC(N5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C4)C=C3)CC2)CN1C1=CC=C(C#N)C(Cl)=C1", "label": -1}, "6018": {"pro_comp_id": 3699, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3699_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCNC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12", "label": -1}, "6019": {"pro_comp_id": 3700, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3700_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCNC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12", "label": -1}, "6020": {"pro_comp_id": 3701, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3701_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCNC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12", "label": -1}, "6021": {"pro_comp_id": 3702, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3702_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCNC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12", "label": -1}, "6022": {"pro_comp_id": 3703, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3703_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCNC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12", "label": -1}, "6023": {"pro_comp_id": 3704, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3704_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCNC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12", "label": -1}, "6024": {"pro_comp_id": 3705, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3705_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCC(=O)N4CCN(C(=O)C5=NN(CC6=CC=C(Cl)C=C6Cl)C6=CC=CC=C56)CC4)=C3C2=O)C(=O)N1", "label": -1}, "6025": {"pro_comp_id": 3706, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3706_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCNC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6026": {"pro_comp_id": 3707, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3707_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCCNC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6027": {"pro_comp_id": 3708, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3708_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCNC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6028": {"pro_comp_id": 3709, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3709_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCNC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6029": {"pro_comp_id": 3710, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3710_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCNC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6030": {"pro_comp_id": 3711, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3711_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCNC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6031": {"pro_comp_id": 3712, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3712_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCNC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6032": {"pro_comp_id": 3713, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3713_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCNC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6033": {"pro_comp_id": 3714, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3714_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCOC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6034": {"pro_comp_id": 3715, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3715_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCOC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6035": {"pro_comp_id": 3716, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3716_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCOC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6036": {"pro_comp_id": 3717, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3717_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCOC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6037": {"pro_comp_id": 3718, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3718_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6038": {"pro_comp_id": 3719, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3719_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6039": {"pro_comp_id": 3720, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3720_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOC(=O)C4=NN(CC5=CC=C(Cl)C=C5Cl)C5=CC=CC=C45)=C3C2=O)C(=O)N1", "label": -1}, "6040": {"pro_comp_id": 3721, "tar_path": "HK2_P52789.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HK2_P52789_414_lig_smina_out.mol2", "protac_path": "3721_protac.mol2", "smiles": "CC(CCOC(=O)C1=NN(CC2=CC=C(Cl)C=C2Cl)C2=CC=CC=C12)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6041": {"pro_comp_id": 3722, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "3722_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)C3=CC=C(C(=O)N4CCC(CCCCNC(=O)/C=C/C5=CC=CN=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6042": {"pro_comp_id": 3723, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "3723_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)C3=CC=C(C(=O)N4CCC(CCCCNC(=O)/C=C/C5=CC=CN=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6043": {"pro_comp_id": 3724, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "3724_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)C3=CC=C(C(=O)N4CCC(CCCCNC(=O)/C=C/C5=CC=CN=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6044": {"pro_comp_id": 3725, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "3725_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)C3=CC=C(C(=O)N4CCC(CCCCNC(=O)/C=C/C5=CC=CN=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6045": {"pro_comp_id": 3726, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "3726_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)C3=CC=C(C(=O)N4CCC(CCCCNC(=O)/C=C/C5=CC=CN=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6046": {"pro_comp_id": 3727, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "3727_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)C3=CC=C(C(=O)N4CCC(CCCCNC(=O)/C=C/C5=CC=CN=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6047": {"pro_comp_id": 3728, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "3728_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)C3=CC=C(C(=O)N4CCC(CCCCNC(=O)/C=C/C5=CC=CN=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6048": {"pro_comp_id": 3729, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "3729_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)C3=CC=C(C(=O)N4CCC(CCCCNC(=O)/C=C/C5=CC=CN=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6049": {"pro_comp_id": 3730, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_416_lig_smina_out.mol2", "protac_path": "3730_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "6050": {"pro_comp_id": 3731, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_58_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_416_lig_smina_out.mol2", "protac_path": "3731_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCCCCCCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "6051": {"pro_comp_id": 3732, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_416_lig_smina_out.mol2", "protac_path": "3732_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "6052": {"pro_comp_id": 3733, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_417_lig_smina_out.mol2", "protac_path": "3733_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCNC4=CC=C(C5=CC(C6=CC=CC(Br)=C6)=N[NH]5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "6053": {"pro_comp_id": 3734, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_417_lig_smina_out.mol2", "protac_path": "3734_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCNC4=CC=C(C5=CC(C6=CC=CC(Br)=C6)=N[NH]5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "6054": {"pro_comp_id": 3735, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_417_lig_smina_out.mol2", "protac_path": "3735_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCNC4=CC=C(C5=CC(C6=CC=CC(Br)=C6)=N[NH]5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "6055": {"pro_comp_id": 3736, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_417_lig_smina_out.mol2", "protac_path": "3736_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCOCCOCCNC1=CC=C(C2=CC(C3=CC=CC(Br)=C3)=N[NH]2)C=C1", "label": -1}, "6056": {"pro_comp_id": 3737, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_417_lig_smina_out.mol2", "protac_path": "3737_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCOCCOCCOCCNC1=CC=C(C2=CC(C3=CC=CC(Br)=C3)=N[NH]2)C=C1", "label": -1}, "6057": {"pro_comp_id": 3738, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_417_lig_smina_out.mol2", "protac_path": "3738_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCCCCCNC1=CC=C(C2=CC(C3=CC=CC(Br)=C3)=N[NH]2)C=C1", "label": -1}, "6058": {"pro_comp_id": 3739, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_417_lig_smina_out.mol2", "protac_path": "3739_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCOCCOCCOCCNC3=CC=C(C4=CC(C5=CC=CC(Br)=C5)=N[NH]4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6059": {"pro_comp_id": 3740, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_417_lig_smina_out.mol2", "protac_path": "3740_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCOCCOCCNC3=CC=C(C4=CC(C5=CC=CC(Br)=C5)=N[NH]4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6060": {"pro_comp_id": 3741, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_417_lig_smina_out.mol2", "protac_path": "3741_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC3=CC=C(C4=CC(C5=CC=CC(Br)=C5)=N[NH]4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6061": {"pro_comp_id": 3742, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "USP7_Q93009_418_lig_smina_out.mol2", "protac_path": "3742_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(CCCCCN4CCN(CCC(=O)NC5=CC=C6C(=O)N(CC7(O)CCN(C(=O)C(CCCNC(=O)C8=CC=C9C(Cl)=C%10CCCCC%10=NC9=C8)CC8=CC=CC=C8)CC7)C=NC6=C5)CC4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "6062": {"pro_comp_id": 3743, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "3743_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CC5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6063": {"pro_comp_id": 3743, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "3743_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CC5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6064": {"pro_comp_id": 3743, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "3743_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(CC5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6065": {"pro_comp_id": 3744, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "3744_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CCN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6066": {"pro_comp_id": 3744, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "3744_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CCN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6067": {"pro_comp_id": 3744, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "3744_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CCN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6068": {"pro_comp_id": 3745, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6069": {"pro_comp_id": 3745, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6070": {"pro_comp_id": 3745, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6071": {"pro_comp_id": 3745, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6072": {"pro_comp_id": 3745, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6073": {"pro_comp_id": 3745, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6074": {"pro_comp_id": 3745, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6075": {"pro_comp_id": 3745, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6076": {"pro_comp_id": 3745, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6077": {"pro_comp_id": 3745, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6078": {"pro_comp_id": 3745, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6079": {"pro_comp_id": 3745, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6080": {"pro_comp_id": 3745, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6081": {"pro_comp_id": 3745, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6082": {"pro_comp_id": 3745, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "3745_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6083": {"pro_comp_id": 3746, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "3746_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6084": {"pro_comp_id": 3746, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "3746_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6085": {"pro_comp_id": 3746, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "3746_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6086": {"pro_comp_id": 3746, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "3746_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6087": {"pro_comp_id": 3746, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "3746_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6088": {"pro_comp_id": 3746, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "3746_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6089": {"pro_comp_id": 3746, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "3746_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6090": {"pro_comp_id": 3746, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "3746_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6091": {"pro_comp_id": 3746, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "3746_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6092": {"pro_comp_id": 3747, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "3747_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5(CCN6CCN(C)CC6)CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6093": {"pro_comp_id": 3747, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "3747_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5(CCN6CCN(C)CC6)CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6094": {"pro_comp_id": 3747, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_200_lig_smina_out.mol2", "protac_path": "3747_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5(CCN6CCN(C)CC6)CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6095": {"pro_comp_id": 3747, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "3747_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5(CCN6CCN(C)CC6)CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6096": {"pro_comp_id": 3747, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "3747_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5(CCN6CCN(C)CC6)CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6097": {"pro_comp_id": 3747, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD3_Q15059_200_lig_smina_out.mol2", "protac_path": "3747_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5(CCN6CCN(C)CC6)CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6098": {"pro_comp_id": 3747, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "3747_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5(CCN6CCN(C)CC6)CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6099": {"pro_comp_id": 3747, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "3747_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5(CCN6CCN(C)CC6)CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6100": {"pro_comp_id": 3747, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_200_lig_smina_out.mol2", "protac_path": "3747_protac.mol2", "smiles": "CC1=NN=C2COCC3=C(SC(C#CC4=CN(C5(CCN6CCN(C)CC6)CN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)N=C4)=C3CC3=CC=CC=C3)N12", "label": -1}, "6101": {"pro_comp_id": 3748, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3748_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)COC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6102": {"pro_comp_id": 3749, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3749_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6103": {"pro_comp_id": 3750, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3750_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CCCCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6104": {"pro_comp_id": 3751, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3751_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CCCCCCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6105": {"pro_comp_id": 3752, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3752_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CCCCCCCCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6106": {"pro_comp_id": 3753, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3753_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CCCCCCCCCCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6107": {"pro_comp_id": 3754, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3754_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CCCCCCCCCCCCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6108": {"pro_comp_id": 3755, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3755_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CCCCCCCCCCCCCCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6109": {"pro_comp_id": 3756, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3756_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CCCCCCCCCCCCCCCCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6110": {"pro_comp_id": 3757, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3757_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CCCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6111": {"pro_comp_id": 3758, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3758_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CCCCCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6112": {"pro_comp_id": 3759, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3759_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)COCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6113": {"pro_comp_id": 3760, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3760_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CCOCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6114": {"pro_comp_id": 3761, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3761_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)COCCOCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6115": {"pro_comp_id": 3762, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3762_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CCOCCOCCCOC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)=N[NH]1", "label": -1}, "6116": {"pro_comp_id": 3763, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3763_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(CC3=CC=C(C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)=N[NH]1", "label": -1}, "6117": {"pro_comp_id": 3764, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3764_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(CC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)=N[NH]1", "label": -1}, "6118": {"pro_comp_id": 3765, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3765_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(CC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)CC2)=N[NH]1", "label": -1}, "6119": {"pro_comp_id": 3766, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3766_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(CC3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)CC2)=N[NH]1", "label": -1}, "6120": {"pro_comp_id": 3767, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3767_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(CC3CC4(C3)CN(C3=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C3)C4)CC2)=N[NH]1", "label": -1}, "6121": {"pro_comp_id": 3768, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3768_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CC3=CC=C(N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)=N[NH]1", "label": -1}, "6122": {"pro_comp_id": 3769, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3769_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)=N[NH]1", "label": -1}, "6123": {"pro_comp_id": 3770, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3770_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)CC2)=N[NH]1", "label": -1}, "6124": {"pro_comp_id": 3771, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3771_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CC3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)CC2)=N[NH]1", "label": -1}, "6125": {"pro_comp_id": 3772, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3772_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)CC3CC4(C3)CN(C3=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C3)C4)CC2)=N[NH]1", "label": -1}, "6126": {"pro_comp_id": 3773, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3773_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)C3=CC=C(C4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)=N[NH]1", "label": -1}, "6127": {"pro_comp_id": 3774, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3774_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)=N[NH]1", "label": -1}, "6128": {"pro_comp_id": 3775, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3775_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)CC2)=N[NH]1", "label": -1}, "6129": {"pro_comp_id": 3776, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3776_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)C3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)CC2)=N[NH]1", "label": -1}, "6130": {"pro_comp_id": 3777, "tar_path": "PLK4_O00444.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PLK4_O00444_419_lig_smina_out.mol2", "protac_path": "3777_protac.mol2", "smiles": "CC1=CC(NC2=NC(NCC3=CC=C(F)C=C3F)=NC3=C2C=NN3C2CCN(C(=O)C3CC4(C3)CN(C3=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C3)C4)CC2)=N[NH]1", "label": -1}, "6183": {"pro_comp_id": 3804, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3804_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6184": {"pro_comp_id": 3804, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3804_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6185": {"pro_comp_id": 3805, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3805_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6186": {"pro_comp_id": 3805, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3805_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6187": {"pro_comp_id": 3806, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3806_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6188": {"pro_comp_id": 3806, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3806_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6189": {"pro_comp_id": 3807, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3807_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6190": {"pro_comp_id": 3807, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3807_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6191": {"pro_comp_id": 3808, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3808_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6192": {"pro_comp_id": 3808, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3808_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6193": {"pro_comp_id": 3809, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3809_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6194": {"pro_comp_id": 3809, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3809_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6195": {"pro_comp_id": 3810, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3810_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6196": {"pro_comp_id": 3810, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3810_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6197": {"pro_comp_id": 3811, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3811_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6198": {"pro_comp_id": 3811, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3811_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6199": {"pro_comp_id": 3812, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3812_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6200": {"pro_comp_id": 3812, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3812_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6201": {"pro_comp_id": 3813, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3813_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6202": {"pro_comp_id": 3813, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3813_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6203": {"pro_comp_id": 3814, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3814_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6204": {"pro_comp_id": 3814, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3814_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6205": {"pro_comp_id": 3815, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3815_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6206": {"pro_comp_id": 3815, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3815_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6207": {"pro_comp_id": 3816, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3816_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6208": {"pro_comp_id": 3816, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3816_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6209": {"pro_comp_id": 3817, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3817_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6210": {"pro_comp_id": 3817, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3817_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6211": {"pro_comp_id": 3818, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3818_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CCC(NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6212": {"pro_comp_id": 3818, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3818_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CCC(NC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6213": {"pro_comp_id": 3819, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3819_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NC5CCN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6214": {"pro_comp_id": 3819, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3819_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NC5CCN(C6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6215": {"pro_comp_id": 3820, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3820_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CCC(C6CN(C7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6216": {"pro_comp_id": 3820, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3820_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CCC(C6CN(C7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6217": {"pro_comp_id": 3821, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3821_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CCC(C6CCN(C7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6218": {"pro_comp_id": 3821, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3821_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CCC(C6CCN(C7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6219": {"pro_comp_id": 3822, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3822_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CCC6(CC5)CC(NC5=CC=CC7=C5C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6220": {"pro_comp_id": 3822, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3822_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CCC6(CC5)CC(NC5=CC=CC7=C5C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6221": {"pro_comp_id": 3823, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3823_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CCC6(CCC(NC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6222": {"pro_comp_id": 3823, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3823_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CCC6(CCC(NC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6223": {"pro_comp_id": 3824, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3824_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CC6(CCC(NC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6224": {"pro_comp_id": 3824, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3824_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CC6(CCC(NC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6225": {"pro_comp_id": 3825, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3825_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CC6(CC(NC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)C5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6226": {"pro_comp_id": 3825, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3825_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)N5CC6(CC(NC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)C5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6227": {"pro_comp_id": 3826, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3826_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6228": {"pro_comp_id": 3826, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3826_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6229": {"pro_comp_id": 3827, "tar_path": "CBP_Q92793.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CBP_Q92793_420_lig_smina_out.mol2", "protac_path": "3827_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)CC7=C6)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6230": {"pro_comp_id": 3827, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EP300_Q09472_420_lig_smina_out.mol2", "protac_path": "3827_protac.mol2", "smiles": "CC(=O)N1CCC2=C(C1)C(C1=CC=CC3=CC(C4=CC=C(C(=O)NC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)CC7=C6)CC5)N=C4)=NC=C13)=NN2C1CCOCC1", "label": -1}, "6231": {"pro_comp_id": 3828, "tar_path": "EP300_Q09472.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EP300_Q09472_421_lig_smina_out.mol2", "protac_path": "3828_protac.mol2", "smiles": "C[C@H](N(CC1=CC=C(F)C=C1)C(=O)CN1C[C@]2(CCC3=CC(NC(=O)CCCCCCCCCCCNC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)=CC=C32)OC1=O)C(F)(F)F", "label": -1}, "6232": {"pro_comp_id": 3829, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_422_lig_smina_out.mol2", "protac_path": "3829_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCOCCOCCNC1=CC=CC(C2=CC(C3=CC=C4OCOC4=C3)=N[NH]2)=C1", "label": -1}, "6233": {"pro_comp_id": 3830, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_422_lig_smina_out.mol2", "protac_path": "3830_protac.mol2", "smiles": "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(=O)NCCOCCOCCOCCNC1=CC=CC(C2=CC(C3=CC=C4OCOC4=C3)=N[NH]2)=C1", "label": -1}, "6234": {"pro_comp_id": 3831, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_422_lig_smina_out.mol2", "protac_path": "3831_protac.mol2", "smiles": "O=C(CNC1=CC=CC(C2=CC(C3=CC=C4OCOC4=C3)=N[NH]2)=C1)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6235": {"pro_comp_id": 3832, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_422_lig_smina_out.mol2", "protac_path": "3832_protac.mol2", "smiles": "O=C(CNC1=CC=CC(C2=CC(C3=CC=C4OCOC4=C3)=N[NH]2)=C1)NCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6236": {"pro_comp_id": 3833, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_422_lig_smina_out.mol2", "protac_path": "3833_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC3=CC=CC(C4=CC(C5=CC=C6OCOC6=C5)=N[NH]4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6237": {"pro_comp_id": 3834, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_422_lig_smina_out.mol2", "protac_path": "3834_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC3=CC=CC(C4=CC(C5=CC=C6OCOC6=C5)=N[NH]4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6238": {"pro_comp_id": 3835, "tar_path": "BPTF_Q12830.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BPTF_BD_Q12830_423_lig_smina_out.mol2", "protac_path": "3835_protac.mol2", "smiles": "CN1N=CC(NC2=CC=C3CN(CCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CCC3=C2)=C(Cl)C1=O", "label": -1}, "6239": {"pro_comp_id": 3835, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD9_BD_Q9H8M2_423_lig_smina_out.mol2", "protac_path": "3835_protac.mol2", "smiles": "CN1N=CC(NC2=CC=C3CN(CCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CCC3=C2)=C(Cl)C1=O", "label": -1}, "6240": {"pro_comp_id": 3835, "tar_path": "CECR2_Q9BXF3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CECR2_BD_Q9BXF3_423_lig_smina_out.mol2", "protac_path": "3835_protac.mol2", "smiles": "CN1N=CC(NC2=CC=C3CN(CCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CCC3=C2)=C(Cl)C1=O", "label": -1}, "6241": {"pro_comp_id": 3836, "tar_path": "BPTF_Q12830.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BPTF_BD_Q12830_424_lig_smina_out.mol2", "protac_path": "3836_protac.mol2", "smiles": "CN1N=CC(NC2=CC=C3CCN(CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3=C2)=C(Cl)C1=O", "label": -1}, "6242": {"pro_comp_id": 3836, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD9_BD_Q9H8M2_424_lig_smina_out.mol2", "protac_path": "3836_protac.mol2", "smiles": "CN1N=CC(NC2=CC=C3CCN(CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3=C2)=C(Cl)C1=O", "label": -1}, "6243": {"pro_comp_id": 3836, "tar_path": "CECR2_Q9BXF3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CECR2_BD_Q9BXF3_424_lig_smina_out.mol2", "protac_path": "3836_protac.mol2", "smiles": "CN1N=CC(NC2=CC=C3CCN(CCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3=C2)=C(Cl)C1=O", "label": -1}, "6244": {"pro_comp_id": 3837, "tar_path": "BPTF_Q12830.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BPTF_BD_Q12830_423_lig_smina_out.mol2", "protac_path": "3837_protac.mol2", "smiles": "CN1N=CC(NC2=CC=C3CN(CCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CCC3=C2)=C(Cl)C1=O", "label": -1}, "6245": {"pro_comp_id": 3837, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD9_BD_Q9H8M2_423_lig_smina_out.mol2", "protac_path": "3837_protac.mol2", "smiles": "CN1N=CC(NC2=CC=C3CN(CCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CCC3=C2)=C(Cl)C1=O", "label": -1}, "6246": {"pro_comp_id": 3837, "tar_path": "CECR2_Q9BXF3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CECR2_BD_Q9BXF3_423_lig_smina_out.mol2", "protac_path": "3837_protac.mol2", "smiles": "CN1N=CC(NC2=CC=C3CN(CCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CCC3=C2)=C(Cl)C1=O", "label": -1}, "6247": {"pro_comp_id": 3838, "tar_path": "BPTF_Q12830.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BPTF_BD_Q12830_424_lig_smina_out.mol2", "protac_path": "3838_protac.mol2", "smiles": "CN1N=CC(NC2=CC=C3CCN(CCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3=C2)=C(Cl)C1=O", "label": -1}, "6248": {"pro_comp_id": 3838, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD9_BD_Q9H8M2_424_lig_smina_out.mol2", "protac_path": "3838_protac.mol2", "smiles": "CN1N=CC(NC2=CC=C3CCN(CCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3=C2)=C(Cl)C1=O", "label": -1}, "6249": {"pro_comp_id": 3838, "tar_path": "CECR2_Q9BXF3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CECR2_BD_Q9BXF3_424_lig_smina_out.mol2", "protac_path": "3838_protac.mol2", "smiles": "CN1N=CC(NC2=CC=C3CCN(CCOCCOCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3=C2)=C(Cl)C1=O", "label": -1}, "6250": {"pro_comp_id": 3839, "tar_path": "BPTF_Q12830.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BPTF_BD_Q12830_425_lig_smina_out.mol2", "protac_path": "3839_protac.mol2", "smiles": "CS(=O)(=O)C1=NC(NCCCN2C=CC=N2)=CC(C2=CC=C(OCCCN3CCN(CCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=N1", "label": -1}, "6251": {"pro_comp_id": 3839, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD9_BD_Q9H8M2_425_lig_smina_out.mol2", "protac_path": "3839_protac.mol2", "smiles": "CS(=O)(=O)C1=NC(NCCCN2C=CC=N2)=CC(C2=CC=C(OCCCN3CCN(CCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=N1", "label": -1}, "6252": {"pro_comp_id": 3839, "tar_path": "CECR2_Q9BXF3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CECR2_BD_Q9BXF3_425_lig_smina_out.mol2", "protac_path": "3839_protac.mol2", "smiles": "CS(=O)(=O)C1=NC(NCCCN2C=CC=N2)=CC(C2=CC=C(OCCCN3CCN(CCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=N1", "label": -1}, "6253": {"pro_comp_id": 3840, "tar_path": "BPTF_Q12830.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BPTF_BD_Q12830_425_lig_smina_out.mol2", "protac_path": "3840_protac.mol2", "smiles": "CS(=O)(=O)C1=NC(NCCCN2C=CC=N2)=CC(C2=CC=C(OCCCN3CCN(CCOCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=N1", "label": -1}, "6254": {"pro_comp_id": 3840, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD9_BD_Q9H8M2_425_lig_smina_out.mol2", "protac_path": "3840_protac.mol2", "smiles": "CS(=O)(=O)C1=NC(NCCCN2C=CC=N2)=CC(C2=CC=C(OCCCN3CCN(CCOCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=N1", "label": -1}, "6255": {"pro_comp_id": 3840, "tar_path": "CECR2_Q9BXF3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CECR2_BD_Q9BXF3_425_lig_smina_out.mol2", "protac_path": "3840_protac.mol2", "smiles": "CS(=O)(=O)C1=NC(NCCCN2C=CC=N2)=CC(C2=CC=C(OCCCN3CCN(CCOCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=N1", "label": -1}, "6256": {"pro_comp_id": 3841, "tar_path": "BPTF_Q12830.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BPTF_BD_Q12830_425_lig_smina_out.mol2", "protac_path": "3841_protac.mol2", "smiles": "CN(CCCOC1=CC=C(C2=CC(NCCCN3C=CC=N3)=NC(S(C)(=O)=O)=N2)C=C1)CCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6257": {"pro_comp_id": 3841, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD9_BD_Q9H8M2_425_lig_smina_out.mol2", "protac_path": "3841_protac.mol2", "smiles": "CN(CCCOC1=CC=C(C2=CC(NCCCN3C=CC=N3)=NC(S(C)(=O)=O)=N2)C=C1)CCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6258": {"pro_comp_id": 3841, "tar_path": "CECR2_Q9BXF3.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CECR2_BD_Q9BXF3_425_lig_smina_out.mol2", "protac_path": "3841_protac.mol2", "smiles": "CN(CCCOC1=CC=C(C2=CC(NCCCN3C=CC=N3)=NC(S(C)(=O)=O)=N2)C=C1)CCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6259": {"pro_comp_id": 3842, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3842_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCC(=O)NC4=CC=C(N(C(=O)CCl)C(C(=O)NCCC5=CC=CC=C5)C5=CC=CS5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "6260": {"pro_comp_id": 3843, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3843_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCC(=O)NC4=CC=C(N(C(=O)CCl)C(C(=O)NCCC5=CC=CC=C5)C5=CC=CS5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "6261": {"pro_comp_id": 3844, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3844_protac.mol2", "smiles": "O=C(CCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCC(=O)NC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=CS2)C=C1", "label": -1}, "6262": {"pro_comp_id": 3845, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3845_protac.mol2", "smiles": "O=C(CCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCC(=O)NC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=CS2)C=C1", "label": -1}, "6263": {"pro_comp_id": 3846, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3846_protac.mol2", "smiles": "O=C(CCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCC(=O)NC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=CS2)C=C1", "label": -1}, "6264": {"pro_comp_id": 3847, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3847_protac.mol2", "smiles": "O=C(CCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)NC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=CS2)C=C1", "label": -1}, "6265": {"pro_comp_id": 3848, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3848_protac.mol2", "smiles": "O=C(CCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCC(=O)NC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=CS2)C=C1", "label": -1}, "6266": {"pro_comp_id": 3849, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3849_protac.mol2", "smiles": "O=C(CCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCC(=O)NC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=CS2)C=C1", "label": -1}, "6267": {"pro_comp_id": 3850, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3850_protac.mol2", "smiles": "O=C(CCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCC(=O)NC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=CS2)C=C1", "label": -1}, "6268": {"pro_comp_id": 3851, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3851_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCC(=O)N4CCN(CC(=O)NC5=CC=C(N(C(=O)CCl)C(C(=O)NCCC6=CC=CC=C6)C6=CC=CS6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "6269": {"pro_comp_id": 3852, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3852_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCC(=O)N4CCN(CC(=O)NC5=CC=C(N(C(=O)CCl)C(C(=O)NCCC6=CC=CC=C6)C6=CC=CS6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "6270": {"pro_comp_id": 3853, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3853_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCC(=O)N4CCN(CC(=O)NC5=CC=C(N(C(=O)CCl)C(C(=O)NCCC6=CC=CC=C6)C6=CC=CS6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "6271": {"pro_comp_id": 3854, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3854_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCC(=O)N4CCN(CC(=O)NC5=CC=C(N(C(=O)CCl)C(C(=O)NCCC6=CC=CC=C6)C6=CC=CS6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "6272": {"pro_comp_id": 3855, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3855_protac.mol2", "smiles": "O=C(CCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCC(=O)NC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=CS2)C=C1", "label": -1}, "6273": {"pro_comp_id": 3856, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3856_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCC(=O)NC4=CC=C(N(C(=O)CCl)C(C(=O)NCCC5=CC=CC=C5)C5=CC=CS5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "6274": {"pro_comp_id": 3857, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3857_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCC(=O)NC4=CC=C(N(C(=O)CCl)C(C(=O)NCCC5=CC=CC=C5)C5=CC=CS5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "6275": {"pro_comp_id": 3858, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3858_protac.mol2", "smiles": "O=C(CCOCCNC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NCCC(=O)NC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=CS2)C=C1", "label": -1}, "6276": {"pro_comp_id": 3859, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3859_protac.mol2", "smiles": "O=C(CCOCCNC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)NCCCC(=O)NC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=CS2)C=C1", "label": -1}, "6277": {"pro_comp_id": 3860, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3860_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)NC3=CC=C(N(C(=O)CCl)C(C(=O)NCCC4=CC=CC=C4)C4=CC=CS4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6278": {"pro_comp_id": 3861, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3861_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)NC3=CC=C(N(C(=O)CCl)C(C(=O)NCCC4=CC=CC=C4)C4=CC=CS4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6279": {"pro_comp_id": 3862, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3862_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)NC3=CC=C(N(C(=O)CCl)C(C(=O)NCCC4=CC=CC=C4)C4=CC=CS4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6280": {"pro_comp_id": 3863, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3863_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NC3=CC=C(N(C(=O)CCl)C(C(=O)NCCC4=CC=CC=C4)C4=CC=CS4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6281": {"pro_comp_id": 3864, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3864_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC3=CC=C(N(C(=O)CCl)C(C(=O)NCCC4=CC=CC=C4)C4=CC=CS4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6282": {"pro_comp_id": 3865, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3865_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NC3=CC=C(N(C(=O)CCl)C(C(=O)NCCC4=CC=CC=C4)C4=CC=CS4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6283": {"pro_comp_id": 3866, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3866_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)N3CCN(CC(=O)NC4=CC=C(N(C(=O)CCl)C(C(=O)NCCC5=CC=CC=C5)C5=CC=CS5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6284": {"pro_comp_id": 3867, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3867_protac.mol2", "smiles": "O=C(CN1C=C(COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1)NCCCCC(=O)NC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=CS2)C=C1", "label": -1}, "6285": {"pro_comp_id": 3868, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3868_protac.mol2", "smiles": "C=C(F)C(=O)N(C1=CC=C(NC(=O)CCOCCNC(=O)CCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)C(C(=O)NCCC1=CC=CC=C1)C1=CC=CS1", "label": -1}, "6286": {"pro_comp_id": 3869, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3869_protac.mol2", "smiles": "COC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=C(NC(=O)CCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1Cl", "label": -1}, "6287": {"pro_comp_id": 3870, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3870_protac.mol2", "smiles": "COC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=C(NC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1Cl", "label": -1}, "6288": {"pro_comp_id": 3871, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3871_protac.mol2", "smiles": "COC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=C(NC(=O)CCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1Cl", "label": -1}, "6289": {"pro_comp_id": 3872, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "3872_protac.mol2", "smiles": "COC1=CC=C(N(C(=O)CCl)C(C(=O)NCCC2=CC=CC=C2)C2=CC=C(NC(=O)CCOCCNC(=O)CCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1Cl", "label": -1}, "6290": {"pro_comp_id": 3873, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_427_lig_smina_out.mol2", "protac_path": "3873_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCC(=O)NC4=CC=CC(C5=N[NH]C(C6=CC=C7OCOC7=C6)=C5)=C4)=C3C2=O)C(=O)N1", "label": -1}, "6291": {"pro_comp_id": 3874, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_427_lig_smina_out.mol2", "protac_path": "3874_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCC(=O)NC4=CC=C(C5=N[NH]C(C6=CC=C7OCOC7=C6)=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "6292": {"pro_comp_id": 3875, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_427_lig_smina_out.mol2", "protac_path": "3875_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCC4=CN(C5=CC=CC(C6=N[NH]C(C7=CC=C8OCOC8=C7)=C6)=C5)N=N4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "6293": {"pro_comp_id": 3876, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_427_lig_smina_out.mol2", "protac_path": "3876_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCC4=CN(C5=CC=C(C6=N[NH]C(C7=CC=C8OCOC8=C7)=C6)C=C5)N=N4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "6294": {"pro_comp_id": 3877, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_427_lig_smina_out.mol2", "protac_path": "3877_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCC4=CN(C5=CC=CC(C6=N[NH]C(C7=CC=C8OCOC8=C7)=C6)=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "6295": {"pro_comp_id": 3878, "tar_path": "Alpha-syn_P37840.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Alpha-syn_P37840_427_lig_smina_out.mol2", "protac_path": "3878_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCC4=CN(C5=CC=C(C6=N[NH]C(C7=CC=C8OCOC8=C7)=C6)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "6296": {"pro_comp_id": 3879, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3879_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6297": {"pro_comp_id": 3880, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3880_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(C(=O)CCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6298": {"pro_comp_id": 3881, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3881_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6299": {"pro_comp_id": 3882, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3882_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(C(=O)CCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6300": {"pro_comp_id": 3883, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3883_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6301": {"pro_comp_id": 3884, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3884_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6302": {"pro_comp_id": 3885, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3885_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6303": {"pro_comp_id": 3886, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3886_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6304": {"pro_comp_id": 3887, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3887_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6305": {"pro_comp_id": 3887, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3887_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6306": {"pro_comp_id": 3888, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3888_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(C(=O)CCOCC#CC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6307": {"pro_comp_id": 3889, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3889_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(C(=O)C5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6308": {"pro_comp_id": 3889, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR1_P11362_323_lig_smina_out.mol2", "protac_path": "3889_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(C(=O)C5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6309": {"pro_comp_id": 3890, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3890_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(C(=O)CCOCCOCCOC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6310": {"pro_comp_id": 3891, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3891_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(C(=O)CCOCCOCCOCCOC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6311": {"pro_comp_id": 3892, "tar_path": "FGFR2_P21802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FGFR2_P21802_323_lig_smina_out.mol2", "protac_path": "3892_protac.mol2", "smiles": "COC1=CC(OC)=C(Cl)C(NC(=O)N(C)C2=CC(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCNC(=O)C5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)C=C3)=NC=N2)=C1Cl", "label": -1}, "6312": {"pro_comp_id": 3893, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_428_lig_smina_out.mol2", "protac_path": "3893_protac.mol2", "smiles": "O=C(CN1C=C(C2=C(C3=CC=C(Cl)C=C3Cl)C(=O)NC2=O)C2=CC=CC=C21)NCCCOCCCCOCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6313": {"pro_comp_id": 3894, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_429_lig_smina_out.mol2", "protac_path": "3894_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCOCCCOCCCCNC(=O)C4=CC=C(CN5C(=O)SN(C6=CC=CC7=CC=CC=C67)C5=O)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "6314": {"pro_comp_id": 3895, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_428_lig_smina_out.mol2", "protac_path": "3895_protac.mol2", "smiles": "O=C(CN1C=C(C2=C(C3=CC=C(Cl)C=C3Cl)C(=O)NC2=O)C2=CC=CC=C21)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6315": {"pro_comp_id": 3896, "tar_path": "GSK-3beta_P49841.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GSK-3beta_P49841_429_lig_smina_out.mol2", "protac_path": "3896_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCNC(=O)C4=CC=C(CN5C(=O)SN(C6=CC=CC7=CC=CC=C67)C5=O)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "6316": {"pro_comp_id": 3897, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_430_lig_smina_out.mol2", "protac_path": "3897_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCN4C=C(CNC(=O)C5=CC(OC6=CC=C(NC(=O)NC7=CC=C(Cl)C(C(F)(F)F)=C7)C=C6)=CC=N5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "6317": {"pro_comp_id": 3897, "tar_path": "EPHB4_P54760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EPHB4_P54760_430_lig_smina_out.mol2", "protac_path": "3897_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCCN4C=C(CNC(=O)C5=CC(OC6=CC=C(NC(=O)NC7=CC=C(Cl)C(C(F)(F)F)=C7)C=C6)=CC=N5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "6318": {"pro_comp_id": 3898, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_430_lig_smina_out.mol2", "protac_path": "3898_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCN3C=C(CNC(=O)C4=CC(OC5=CC=C(NC(=O)NC6=CC=C(Cl)C(C(F)(F)F)=C6)C=C5)=CC=N4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6319": {"pro_comp_id": 3898, "tar_path": "EPHB4_P54760.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EPHB4_P54760_430_lig_smina_out.mol2", "protac_path": "3898_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCN3C=C(CNC(=O)C4=CC(OC5=CC=C(NC(=O)NC6=CC=C(Cl)C(C(F)(F)F)=C6)C=C5)=CC=N4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6320": {"pro_comp_id": 3899, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FER_P16591_66_lig_smina_out.mol2", "protac_path": "3899_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(CCCCCC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "6321": {"pro_comp_id": 3900, "tar_path": "FER_P16591.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FER_P16591_66_lig_smina_out.mol2", "protac_path": "3900_protac.mol2", "smiles": "COC1=CC(N2CCC(N3CCN(CCCC#CC4=CC=CC5=C4CC(C4CCC(=O)NC4=O)C5=O)CC3)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1", "label": -1}, "6322": {"pro_comp_id": 3901, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3901_protac.mol2", "smiles": "C[C@H]1CN(C(=O)CCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C1=CC=C(NC2=CC(C3=CC=NC(N4CCN5C(=CC6=C5CC(C)(C)C6)C4=O)=C3CO)=CN(C)C2=O)N=C1", "label": -1}, "6323": {"pro_comp_id": 3902, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3902_protac.mol2", "smiles": "C[C@H]1CN(C(=O)CCCCCCOCCOCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C1=CC=C(NC2=CC(C3=CC=NC(N4CCN5C(=CC6=C5CC(C)(C)C6)C4=O)=C3CO)=CN(C)C2=O)N=C1", "label": -1}, "6324": {"pro_comp_id": 3903, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3903_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCCCCCC(=O)N3CCN(C4=CC=C(NC5=CC(C6=CC=NC(N7CCN8C(=CC9=C8CC(C)(C)C9)C7=O)=C6CO)=CN(C)C5=O)N=C4)[C@@H](C)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6325": {"pro_comp_id": 3904, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3904_protac.mol2", "smiles": "C[C@H]1CN(CCCCCCOCCOCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C1=CC=C(NC2=CC(C3=CC=NC(N4CCN5C(=CC6=C5CC(C)(C)C6)C4=O)=C3CO)=CN(C)C2=O)N=C1", "label": -1}, "6326": {"pro_comp_id": 3905, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3905_protac.mol2", "smiles": "CN1C=C(C2=CC=NC(N3CCN4C(=CC5=C4CC(C)(C)C5)C3=O)=C2CO)C=C(NC2=CC=C(N3CCN(C(=O)CCCCCCOCCOCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=N2)C1=O", "label": -1}, "6327": {"pro_comp_id": 3906, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3906_protac.mol2", "smiles": "CN1C=C(C2=CC=NC(N3CCN4C(=CC5=C4CC(C)(C)C5)C3=O)=C2CO)C=C(NC2=CC=C(N3CCN(CCCCCCOCCOCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=N2)C1=O", "label": -1}, "6328": {"pro_comp_id": 3907, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3907_protac.mol2", "smiles": "CN1C=C(C2=CC=NC(N3CCN4C(=CC5=C4CC(C)(C)C5)C3=O)=C2CO)C=C(NC2=CC=C(N3CCN(C(=O)CCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=N2)C1=O", "label": -1}, "6329": {"pro_comp_id": 3908, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3908_protac.mol2", "smiles": "C[C@H]1CN(C(=O)CCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C1=CC=C(NC2=CC(C3=CC=NC(N4CCN5C(=CC6=C5CC(C)(C)C6)C4=O)=C3CO)=CN(C)C2=O)N=C1", "label": -1}, "6330": {"pro_comp_id": 3909, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3909_protac.mol2", "smiles": "C[C@H]1CN(C(=O)CCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C1=CC=C(NC2=CC(C3=CC=NC(N4CCN5C(=CC6=C5CC(C)(C)C6)C4=O)=C3CO)=CN(C)C2=O)N=C1", "label": -1}, "6331": {"pro_comp_id": 3910, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3910_protac.mol2", "smiles": "C[C@H]1CN(C(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C1=CC=C(NC2=CC(C3=CC=NC(N4CCN5C(=CC6=C5CC(C)(C)C6)C4=O)=C3CO)=CN(C)C2=O)N=C1", "label": -1}, "6332": {"pro_comp_id": 3911, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3911_protac.mol2", "smiles": "C[C@H]1CN(C(=O)CCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C1=CC=C(NC2=CC(C3=CC=NC(N4CCN5C(=CC6=C5CC(C)(C)C6)C4=O)=C3CO)=CN(C)C2=O)N=C1", "label": -1}, "6333": {"pro_comp_id": 3912, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3912_protac.mol2", "smiles": "C[C@H]1CN(C(=O)CNC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CCN1C1=CC=C(NC2=CC(C3=CC=NC(N4CCN5C(=CC6=C5CC(C)(C)C6)C4=O)=C3CO)=CN(C)C2=O)N=C1", "label": -1}, "6334": {"pro_comp_id": 3913, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3913_protac.mol2", "smiles": "C[C@H]1CN(C(=O)C2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C1=CC=C(NC2=CC(C3=CC=NC(N4CCN5C(=CC6=C5CC(C)(C)C6)C4=O)=C3CO)=CN(C)C2=O)N=C1", "label": -1}, "6335": {"pro_comp_id": 3914, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3914_protac.mol2", "smiles": "C[C@H]1CN(C(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C1=CC=C(NC2=CC(C3=CC=NC(N4CCN5C(=CC6=C5CC(C)(C)C6)C4=O)=C3CO)=CN(C)C2=O)N=C1", "label": -1}, "6336": {"pro_comp_id": 3915, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3915_protac.mol2", "smiles": "C[C@H]1CN(C(=O)CCCCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C1=CC=C(NC2=CC(C3=CC=NC(N4CCN5C(=CC6=C5CC(C)(C)C6)C4=O)=C3CO)=CN(C)C2=O)N=C1", "label": -1}, "6337": {"pro_comp_id": 3916, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_432_lig_smina_out.mol2", "protac_path": "3916_protac.mol2", "smiles": "C[C@H]1CN(C(=O)CNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CCN1C1=CC=C(NC2=CC(C3=CC=NC(N4CCN5C(=CC6=C5CC(C)(C)C6)C4=O)=C3CO)=CN(C)C2=O)N=C1", "label": -1}, "6369": {"pro_comp_id": 3948, "tar_path": "FoxP3_Q9BZS1.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FoxP3_Q9BZS1_435_lig_smina_out.mol2", "protac_path": "3948_protac.mol2", "smiles": "CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O", "label": -1}, "6370": {"pro_comp_id": 3949, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_90_lig_smina_out.mol2", "war_path": "MDM2_Q00987_436_lig_smina_out.mol2", "protac_path": "3949_protac.mol2", "smiles": "COC1=CC(C(N)=O)=CC=C1NC(=O)[C@H]1[C@H](C2=CC=CC(Cl)=C2F)[C@]2(C(=O)NC3=CC(Cl)=CC=C32)[C@H](CC(C)(C)C)N1C(=O)OCCOCCOCCOCCOC(=O)N1[C@@H](CC(C)(C)C)[C@@]2(C(=O)NC3=CC(Cl)=CC=C32)[C@@H](C2=CC=CC(Cl)=C2F)[C@@H]1C(=O)NC1=CC=C(C(N)=O)C=C1OC", "label": -1}, "6371": {"pro_comp_id": 3950, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3950_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(N(CC(F)(F)F)S(=O)(=O)C4C[C@@H]5O[C@H]4C(C4=CC=C(O)C=C4)=C5C4=CC=C(O)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6372": {"pro_comp_id": 3951, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3951_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(N(CC(F)(F)F)S(=O)(=O)C4C[C@@H]5O[C@H]4C(C4=CC=C(OCC6=CC=C([N+](=O)[O-])C=C6)C=C4)=C5C4=CC=C(O)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6373": {"pro_comp_id": 3952, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3952_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(N(CC(F)(F)F)S(=O)(=O)C4C[C@H]5O[C@@H]4C(C4=CC=C(OCC6=CC=C([N+](=O)[O-])C=C6)C=C4)=C5C4=CC=C(OCC5=CC=C([N+](=O)[O-])C=C5)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6374": {"pro_comp_id": 3953, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3953_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](OCC4=CC=C([N+](=O)[O-])C=C4)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(N(CC(F)(F)F)S(=O)(=O)C4C[C@H]5O[C@@H]4C(C4=CC=C(O)C=C4)=C5C4=CC=C(O)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6375": {"pro_comp_id": 3954, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3954_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(N(CC(F)(F)F)S(=O)(=O)C4C[C@H]5O[C@@H]4C(C4=CC=C(OCC6=CN=C([N+](=O)[O-])N6C)C=C4)=C5C4=CC=C(O)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6376": {"pro_comp_id": 3955, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3955_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(N(CC(F)(F)F)S(=O)(=O)C4C[C@@H]5O[C@H]4C(C4=CC=C(OCC6=CN=C([N+](=O)[O-])N6C)C=C4)=C5C4=CC=C(OCC5=CN=C([N+](=O)[O-])N5C)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6377": {"pro_comp_id": 3956, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3956_protac.mol2", "smiles": "CCN(C1=CC=C(OCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1)S(=O)(=O)C1C[C@H]2O[C@@H]1C(C1=CC=C(O)C=C1)=C2C1=CC=C(O)C=C1", "label": -1}, "6378": {"pro_comp_id": 3957, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3957_protac.mol2", "smiles": "CCN(C1=CC=C(OCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1)S(=O)(=O)C1C[C@H]2O[C@@H]1C(C1=CC=C(O)C=C1)=C2C1=CC=C(O)C=C1", "label": -1}, "6379": {"pro_comp_id": 3958, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3958_protac.mol2", "smiles": "CCN(C1=CC=C(OCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1)S(=O)(=O)C1C[C@H]2O[C@@H]1C(C1=CC=C(O)C=C1)=C2C1=CC=C(O)C=C1", "label": -1}, "6380": {"pro_comp_id": 3959, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3959_protac.mol2", "smiles": "CCN(C1=CC=C(OCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1)S(=O)(=O)C1C[C@H]2O[C@@H]1C(C1=CC=C(O)C=C1)=C2C1=CC=C(O)C=C1", "label": -1}, "6381": {"pro_comp_id": 3960, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3960_protac.mol2", "smiles": "CCN(C1=CC=C(OCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1)S(=O)(=O)C1C[C@H]2O[C@@H]1C(C1=CC=C(O)C=C1)=C2C1=CC=C(O)C=C1", "label": -1}, "6382": {"pro_comp_id": 3961, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3961_protac.mol2", "smiles": "CCN(C1=CC=C(OCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1)S(=O)(=O)C1C[C@H]2O[C@@H]1C(C1=CC=C(O)C=C1)=C2C1=CC=C(O)C=C1", "label": -1}, "6383": {"pro_comp_id": 3962, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3962_protac.mol2", "smiles": "CCN(C1=CC=C(OCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1)S(=O)(=O)C1C[C@H]2O[C@@H]1C(C1=CC=C(O)C=C1)=C2C1=CC=C(O)C=C1", "label": -1}, "6384": {"pro_comp_id": 3963, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3963_protac.mol2", "smiles": "CCN(C1=CC=C(OCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1)S(=O)(=O)C1C[C@H]2O[C@@H]1C(C1=CC=C(O)C=C1)=C2C1=CC=C(O)C=C1", "label": -1}, "6385": {"pro_comp_id": 3964, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3964_protac.mol2", "smiles": "CCN(C1=CC=C(OCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1)S(=O)(=O)C1C[C@H]2O[C@@H]1C(C1=CC=C(O)C=C1)=C2C1=CC=C(O)C=C1", "label": -1}, "6386": {"pro_comp_id": 3965, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3965_protac.mol2", "smiles": "CCN(C1=CC=C(OCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)S(=O)(=O)C1C[C@H]2O[C@@H]1C(C1=CC=C(O)C=C1)=C2C1=CC=C(O)C=C1", "label": -1}, "6387": {"pro_comp_id": 3966, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3966_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(N(CC(F)(F)F)S(=O)(=O)C4C[C@H]5O[C@@H]4C(C4=CC=C(O)C=C4)=C5C4=CC=C(O)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6388": {"pro_comp_id": 3967, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3967_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(N(CC(F)(F)F)S(=O)(=O)C4C[C@H]5O[C@@H]4C(C4=CC=C(O)C=C4)=C5C4=CC=C(O)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6389": {"pro_comp_id": 3968, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3968_protac.mol2", "smiles": "COC1=CC=C(N(CC(F)(F)F)S(=O)(=O)C2C[C@H]3O[C@@H]2C(C2=CC=C(OCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C2)=C3C2=CC=C(O)C=C2)C=C1", "label": -1}, "6390": {"pro_comp_id": 3969, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3969_protac.mol2", "smiles": "COC1=CC=C(N(CC(F)(F)F)S(=O)(=O)C2C[C@H]3O[C@@H]2C(C2=CC=C(OCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C2)=C3C2=CC=C(O)C=C2)C=C1", "label": -1}, "6391": {"pro_comp_id": 3970, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3970_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCOC1=CC=C(N(CC(F)(F)F)S(=O)(=O)C2CC3O[C@H]2C(C2=CC=C(O)C=C2)=C3C2=CC=C(O)C=C2)C=C1", "label": -1}, "6392": {"pro_comp_id": 3971, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3971_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCOC1=CC=C(N(CC(F)(F)F)S(=O)(=O)C2CC3O[C@H]2C(C2=CC=C(O)C=C2)=C3C2=CC=C(O)C=C2)C=C1", "label": -1}, "6393": {"pro_comp_id": 3972, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3972_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCOC1=CC=C(N(CC(F)(F)F)S(=O)(=O)C2CC3O[C@H]2C(C2=CC=C(O)C=C2)=C3C2=CC=C(O)C=C2)C=C1", "label": -1}, "6394": {"pro_comp_id": 3973, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3973_protac.mol2", "smiles": "O=C(COC1=CC=C(C2CCC(=O)NC2=O)C=C1)NCCNC(=O)COC1=CC=C(N(CC(F)(F)F)S(=O)(=O)C2CC3O[C@H]2C(C2=CC=C(O)C=C2)=C3C2=CC=C(O)C=C2)C=C1", "label": -1}, "6395": {"pro_comp_id": 3974, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3974_protac.mol2", "smiles": "O=C(COC1=CC=C(C2CCC(=O)NC2=O)C=C1)NCCCCNC(=O)COC1=CC=C(N(CC(F)(F)F)S(=O)(=O)C2CC3O[C@H]2C(C2=CC=C(O)C=C2)=C3C2=CC=C(O)C=C2)C=C1", "label": -1}, "6396": {"pro_comp_id": 3975, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "ERalpha_P03372_437_lig_smina_out.mol2", "protac_path": "3975_protac.mol2", "smiles": "O=C(COC1=CC=C(C2CCC(=O)NC2=O)C=C1)NCCCCCCNC(=O)COC1=CC=C(N(CC(F)(F)F)S(=O)(=O)C2CC3O[C@H]2C(C2=CC=C(O)C=C2)=C3C2=CC=C(O)C=C2)C=C1", "label": -1}, "6397": {"pro_comp_id": 3976, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3976_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@H]3C[C@H](O)CN3C(=O)[C@H](NC(=O)CCCC(=O)NCCCNC(=O)C[C@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6398": {"pro_comp_id": 3977, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_91_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3977_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCC(=O)NCCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)=C2)=CS1)C1CCCCC1", "label": -1}, "6399": {"pro_comp_id": 3978, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3978_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCNC(=O)CNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "6400": {"pro_comp_id": 3979, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3979_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCCNC(=O)CNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "6401": {"pro_comp_id": 3980, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3980_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCC(=O)NCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6402": {"pro_comp_id": 3981, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_91_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "3981_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)C2=CC=CC(OCC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)=C2)=CS1)C1CCCCC1", "label": -1}, "6403": {"pro_comp_id": 3982, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3982_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(N[C@H]5CC[C@@H](NC6=NC=NC7=C6C(C(=O)C6=CC=C(OC8=CC=CC=C8)C=C6Cl)=C[NH]7)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6404": {"pro_comp_id": 3983, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3983_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(N5CCC(N[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6405": {"pro_comp_id": 3984, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3984_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(N5CCC(CN[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6406": {"pro_comp_id": 3985, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3985_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CC(N5CCC(CN[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)C4)C=C3C2=O)C(=O)N1", "label": -1}, "6407": {"pro_comp_id": 3986, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3986_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CCC(CN[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6408": {"pro_comp_id": 3987, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3987_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CCN5CCC(CN[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6409": {"pro_comp_id": 3988, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3988_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CC(=O)N5CCC(CN[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6410": {"pro_comp_id": 3989, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3989_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CCC(N[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6411": {"pro_comp_id": 3990, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3990_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CCCC(N[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)C5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6412": {"pro_comp_id": 3991, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3991_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CCC(CCN[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6413": {"pro_comp_id": 3992, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3992_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CC(N[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)C5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6414": {"pro_comp_id": 3993, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3993_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CC(CN[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)C5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6415": {"pro_comp_id": 3994, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3994_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CCC(C(=O)N[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6416": {"pro_comp_id": 3995, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3995_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CCC(CC(=O)N[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6417": {"pro_comp_id": 3996, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3996_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(F)(CN5CCC(CC(=O)N[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6418": {"pro_comp_id": 3997, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3997_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CCN5CCC(CC(=O)N[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6419": {"pro_comp_id": 3998, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3998_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC(F)=C(N4CCC(CCN5CCC(CC(=O)N[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6420": {"pro_comp_id": 3999, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "3999_protac.mol2", "smiles": "O=C1CCC(N2CC3=CC=C(N4CCC(CCN5CCC(CC(=O)N[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6421": {"pro_comp_id": 4000, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "4000_protac.mol2", "smiles": "O=C1CCC(N2CC3=CC(N4CCC(CCN5CCC(CC(=O)N[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)=CC=C3C2=O)C(=O)N1", "label": -1}, "6422": {"pro_comp_id": 4001, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_Q06187_318_lig_smina_out.mol2", "protac_path": "4001_protac.mol2", "smiles": "O=C1CCC(N2CC3=CC(N4CCC(CCN5CCC(CC(=O)N[C@H]6CC[C@@H](NC7=NC=NC8=C7C(C(=O)C7=CC=C(OC9=CC=CC=C9)C=C7Cl)=C[NH]8)CC6)CC5)CC4)=C(F)C=C3C2=O)C(=O)N1", "label": -1}, "6423": {"pro_comp_id": 4002, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "4002_protac.mol2", "smiles": "COC1=CC(N2CCN(C(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2S(=O)(=O)C(C)C)=N1", "label": -1}, "6424": {"pro_comp_id": 4003, "tar_path": "TDP-43_Q13148.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TDP-43_Q13148_439_lig_smina_out.mol2", "protac_path": "4003_protac.mol2", "smiles": "CN(C)C1=CC=C(C2=NC3=CC=C(OCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3S2)C=C1", "label": -1}, "6425": {"pro_comp_id": 4004, "tar_path": "TDP-43_Q13148.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TDP-43_Q13148_439_lig_smina_out.mol2", "protac_path": "4004_protac.mol2", "smiles": "CN(C)C1=CC=C(C2=NC3=CC=C(OCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3S2)C=C1", "label": -1}, "6426": {"pro_comp_id": 4005, "tar_path": "TDP-43_Q13148.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TDP-43_Q13148_439_lig_smina_out.mol2", "protac_path": "4005_protac.mol2", "smiles": "CN(C)C1=CC=C(C2=NC3=CC=C(OCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3S2)C=C1", "label": -1}, "6427": {"pro_comp_id": 4006, "tar_path": "TDP-43_Q13148.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "TDP-43_Q13148_439_lig_smina_out.mol2", "protac_path": "4006_protac.mol2", "smiles": "CN(C)C1=CC=C(C2=NC3=CC=C(OCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3S2)C=C1", "label": -1}, "6428": {"pro_comp_id": 4007, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4007_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)NCC3=CN(CCOCCOCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)N1C(=O)CCl", "label": -1}, "6429": {"pro_comp_id": 4008, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4008_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)NCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)N1C(=O)CCl", "label": -1}, "6430": {"pro_comp_id": 4009, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4009_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)NCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)N1C(=O)CCl", "label": -1}, "6431": {"pro_comp_id": 4010, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4010_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)NCC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)N1C(=O)CCl", "label": -1}, "6432": {"pro_comp_id": 4011, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4011_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)NCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)N1C(=O)CCl", "label": -1}, "6433": {"pro_comp_id": 4012, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4012_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)NCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)N1C(=O)CCl", "label": -1}, "6434": {"pro_comp_id": 4013, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4013_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)NCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)N1C(=O)CCl", "label": -1}, "6435": {"pro_comp_id": 4014, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4014_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)NCC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)N1C(=O)CCl", "label": -1}, "6436": {"pro_comp_id": 4015, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4015_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)NCC3=CN(CCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)N=N3)C=C2)N1C(=O)CCl", "label": -1}, "6437": {"pro_comp_id": 4016, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4016_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)NCC3=CN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)N=N3)C=C2)N1C(=O)CCl", "label": -1}, "6438": {"pro_comp_id": 4017, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4017_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)NCC3=CN(CCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)N=N3)C=C2)N1C(=O)CCl", "label": -1}, "6439": {"pro_comp_id": 4018, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4018_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)NCC3=CN(CCOCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)N=N3)C=C2)N1C(=O)CCl", "label": -1}, "6440": {"pro_comp_id": 4019, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4019_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCN(CCCCCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6441": {"pro_comp_id": 4020, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4020_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6442": {"pro_comp_id": 4021, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4021_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6443": {"pro_comp_id": 4022, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4022_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6444": {"pro_comp_id": 4023, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4023_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCCCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6445": {"pro_comp_id": 4024, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4024_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCCCCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6446": {"pro_comp_id": 4025, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4025_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6447": {"pro_comp_id": 4026, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4026_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6448": {"pro_comp_id": 4027, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4027_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6449": {"pro_comp_id": 4028, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4028_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6450": {"pro_comp_id": 4029, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4029_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCC(N4CCN(CCCCCCCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6451": {"pro_comp_id": 4030, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4030_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCC(CN4CCN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6452": {"pro_comp_id": 4031, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4031_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCC(CN4CCN(CCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6453": {"pro_comp_id": 4032, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4032_protac.mol2", "smiles": "COC(=O)[C@H]1CC2=C([NH]C3=CC=CC=C23)[C@H](C2=CC=C(C(=O)N3CCC(CN4CCN(CCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C=C2)N1C(=O)CCl", "label": -1}, "6454": {"pro_comp_id": 4033, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_441_lig_smina_out.mol2", "protac_path": "4033_protac.mol2", "smiles": "COC1=CC=C(C(=O)O)C=C1OCC1=CC=C(C(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "6455": {"pro_comp_id": 4033, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_441_lig_smina_out.mol2", "protac_path": "4033_protac.mol2", "smiles": "COC1=CC=C(C(=O)O)C=C1OCC1=CC=C(C(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "6456": {"pro_comp_id": 4034, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_441_lig_smina_out.mol2", "protac_path": "4034_protac.mol2", "smiles": "COC1=CC=C(C(=O)O)C=C1OCC1=CC=C(C(=O)NCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "6457": {"pro_comp_id": 4034, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_441_lig_smina_out.mol2", "protac_path": "4034_protac.mol2", "smiles": "COC1=CC=C(C(=O)O)C=C1OCC1=CC=C(C(=O)NCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "6458": {"pro_comp_id": 4035, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_441_lig_smina_out.mol2", "protac_path": "4035_protac.mol2", "smiles": "COC1=CC=C(C(=O)O)C=C1OCC1=CC=C(C(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "6459": {"pro_comp_id": 4035, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_441_lig_smina_out.mol2", "protac_path": "4035_protac.mol2", "smiles": "COC1=CC=C(C(=O)O)C=C1OCC1=CC=C(C(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "6460": {"pro_comp_id": 4036, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_441_lig_smina_out.mol2", "protac_path": "4036_protac.mol2", "smiles": "COC1=CC=C(C(=O)O)C=C1OCC1=CC=C(C(=O)NCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "6461": {"pro_comp_id": 4036, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_441_lig_smina_out.mol2", "protac_path": "4036_protac.mol2", "smiles": "COC1=CC=C(C(=O)O)C=C1OCC1=CC=C(C(=O)NCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "6462": {"pro_comp_id": 4037, "tar_path": "Mitochondrial_Q8N4E7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Mitochondrial_Q8N4E7_442_lig_smina_out.mol2", "protac_path": "4037_protac.mol2", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "6463": {"pro_comp_id": 4038, "tar_path": "Mitochondrial_Q8N4E7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Mitochondrial_Q8N4E7_442_lig_smina_out.mol2", "protac_path": "4038_protac.mol2", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)NCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "6464": {"pro_comp_id": 4039, "tar_path": "Mitochondrial_Q8N4E7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "Mitochondrial_Q8N4E7_442_lig_smina_out.mol2", "protac_path": "4039_protac.mol2", "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)NCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "6465": {"pro_comp_id": 4040, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4040_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCN(CCCCCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)=NO1", "label": -1}, "6466": {"pro_comp_id": 4041, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4041_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCN(CCCCCCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)=NO1", "label": -1}, "6467": {"pro_comp_id": 4042, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4042_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCN(CCCCCCCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)=NO1", "label": -1}, "6468": {"pro_comp_id": 4043, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4043_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCN(CCCCCCCCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)=NO1", "label": -1}, "6469": {"pro_comp_id": 4044, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4044_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCN(CCCCCCCCCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)=NO1", "label": -1}, "6470": {"pro_comp_id": 4045, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4045_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCN(CCCCCCCCCCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)=NO1", "label": -1}, "6471": {"pro_comp_id": 4046, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4046_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCN(CCCCCCCCCCCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)=NO1", "label": -1}, "6472": {"pro_comp_id": 4047, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4047_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCN(CCCCCCCCCCCCCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)=NO1", "label": -1}, "6473": {"pro_comp_id": 4048, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4048_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCN(CCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)=NO1", "label": -1}, "6474": {"pro_comp_id": 4049, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4049_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCC(CN5CCN(CCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)C=C3)CC2)=NO1", "label": -1}, "6475": {"pro_comp_id": 4050, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4050_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCC(CN5CCN(CCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)C=C3)CC2)=NO1", "label": -1}, "6476": {"pro_comp_id": 4051, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4051_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCC(CN5CCN(CCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)C=C3)CC2)=NO1", "label": -1}, "6477": {"pro_comp_id": 4052, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4052_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCC(CN5CCN(CCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)C=C3)CC2)=NO1", "label": -1}, "6478": {"pro_comp_id": 4053, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4053_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCC(CN5CCN(CCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)C=C3)CC2)=NO1", "label": -1}, "6479": {"pro_comp_id": 4054, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4054_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCC(CN5CCC(CN6CCN(C7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)C=C3)CC2)=NO1", "label": -1}, "6480": {"pro_comp_id": 4055, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_443_lig_smina_out.mol2", "protac_path": "4055_protac.mol2", "smiles": "CC1=C([N+](=O)[O-])C(C(=O)N2CCN(C(C3=CC=C(Cl)C=C3)C3=CC=C(OCC(=O)N4CCC(CN5CCC(CN6CCC(NC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)C=C3)CC2)=NO1", "label": -1}, "6481": {"pro_comp_id": 4056, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4056_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6482": {"pro_comp_id": 4056, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4056_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6483": {"pro_comp_id": 4056, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4056_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6484": {"pro_comp_id": 4056, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4056_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6485": {"pro_comp_id": 4056, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4056_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6486": {"pro_comp_id": 4056, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4056_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6489": {"pro_comp_id": 4057, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4057_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6490": {"pro_comp_id": 4057, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4057_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6491": {"pro_comp_id": 4057, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4057_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6492": {"pro_comp_id": 4057, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4057_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6493": {"pro_comp_id": 4057, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4057_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6494": {"pro_comp_id": 4057, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4057_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6497": {"pro_comp_id": 4058, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4058_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6498": {"pro_comp_id": 4058, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4058_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6499": {"pro_comp_id": 4058, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4058_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6500": {"pro_comp_id": 4058, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4058_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6501": {"pro_comp_id": 4058, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4058_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6502": {"pro_comp_id": 4058, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4058_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CN(CC(=O)NCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)N=C4)=CC=C3N12", "label": -1}, "6505": {"pro_comp_id": 4059, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4059_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6506": {"pro_comp_id": 4059, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4059_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6507": {"pro_comp_id": 4059, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4059_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6508": {"pro_comp_id": 4059, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4059_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6509": {"pro_comp_id": 4059, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4059_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6510": {"pro_comp_id": 4059, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4059_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6513": {"pro_comp_id": 4060, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4060_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6514": {"pro_comp_id": 4060, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4060_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6515": {"pro_comp_id": 4060, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4060_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6516": {"pro_comp_id": 4060, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4060_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6517": {"pro_comp_id": 4060, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4060_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6518": {"pro_comp_id": 4060, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4060_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6521": {"pro_comp_id": 4061, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4061_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6522": {"pro_comp_id": 4061, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4061_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6523": {"pro_comp_id": 4061, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4061_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6524": {"pro_comp_id": 4061, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4061_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6525": {"pro_comp_id": 4061, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4061_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6526": {"pro_comp_id": 4061, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4061_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6529": {"pro_comp_id": 4062, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4062_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6530": {"pro_comp_id": 4062, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4062_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6531": {"pro_comp_id": 4062, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4062_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6532": {"pro_comp_id": 4062, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4062_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6533": {"pro_comp_id": 4062, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4062_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6534": {"pro_comp_id": 4062, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4062_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6537": {"pro_comp_id": 4063, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4063_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6538": {"pro_comp_id": 4063, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4063_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6539": {"pro_comp_id": 4063, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4063_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6540": {"pro_comp_id": 4063, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4063_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6541": {"pro_comp_id": 4063, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4063_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6542": {"pro_comp_id": 4063, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4063_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6545": {"pro_comp_id": 4064, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4064_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6546": {"pro_comp_id": 4064, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4064_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6547": {"pro_comp_id": 4064, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4064_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6548": {"pro_comp_id": 4064, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4064_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6549": {"pro_comp_id": 4064, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4064_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6550": {"pro_comp_id": 4064, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4064_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6553": {"pro_comp_id": 4065, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4065_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6554": {"pro_comp_id": 4065, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4065_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6555": {"pro_comp_id": 4065, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4065_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6556": {"pro_comp_id": 4065, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4065_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6557": {"pro_comp_id": 4065, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4065_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6558": {"pro_comp_id": 4065, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4065_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6561": {"pro_comp_id": 4066, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4066_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6562": {"pro_comp_id": 4066, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4066_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6563": {"pro_comp_id": 4066, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4066_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6564": {"pro_comp_id": 4066, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4066_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6565": {"pro_comp_id": 4066, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4066_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6566": {"pro_comp_id": 4066, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4066_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6569": {"pro_comp_id": 4067, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4067_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6570": {"pro_comp_id": 4067, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4067_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6571": {"pro_comp_id": 4067, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4067_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6572": {"pro_comp_id": 4067, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4067_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6573": {"pro_comp_id": 4067, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4067_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6574": {"pro_comp_id": 4067, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4067_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6577": {"pro_comp_id": 4068, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4068_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6578": {"pro_comp_id": 4068, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4068_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6579": {"pro_comp_id": 4068, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4068_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6580": {"pro_comp_id": 4068, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4068_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6581": {"pro_comp_id": 4068, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4068_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6582": {"pro_comp_id": 4068, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4068_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CNCCCCCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6585": {"pro_comp_id": 4069, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4069_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CN(C)CCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6586": {"pro_comp_id": 4069, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD3_BD2_Q15059_444_lig_smina_out.mol2", "protac_path": "4069_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CN(C)CCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6587": {"pro_comp_id": 4069, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4069_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CN(C)CCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6588": {"pro_comp_id": 4069, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD2_BD2_P25440_444_lig_smina_out.mol2", "protac_path": "4069_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CN(C)CCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6589": {"pro_comp_id": 4069, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4069_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CN(C)CCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6590": {"pro_comp_id": 4069, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_BD1_O60885_444_lig_smina_out.mol2", "protac_path": "4069_protac.mol2", "smiles": "CC1=NN=C2CCC(NC3=CC=C(Cl)C=C3)C3=CC(C4=CC=C(CN(C)CCCCC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C4)=CC=C3N12", "label": -1}, "6593": {"pro_comp_id": 4070, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4070_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCC(=O)N4CCC(NC(=O)C5=N[NH]C=C5NC(=O)C5=C(Cl)C=CC=C5Cl)CC4)=C3C2=O)C(=O)N1", "label": -1}, "6594": {"pro_comp_id": 4071, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4071_protac.mol2", "smiles": "O=C(CCN1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6595": {"pro_comp_id": 4072, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4072_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6596": {"pro_comp_id": 4073, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4073_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6597": {"pro_comp_id": 4074, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4074_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6598": {"pro_comp_id": 4075, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4075_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6599": {"pro_comp_id": 4075, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_71_lig_smina_out.mol2", "protac_path": "4075_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6600": {"pro_comp_id": 4076, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4076_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6601": {"pro_comp_id": 4077, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4077_protac.mol2", "smiles": "O=C(CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6602": {"pro_comp_id": 4077, "tar_path": "CDK2_P24941.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK2_P24941_71_lig_smina_out.mol2", "protac_path": "4077_protac.mol2", "smiles": "O=C(CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6603": {"pro_comp_id": 4078, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4078_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6604": {"pro_comp_id": 4079, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4079_protac.mol2", "smiles": "O=C(CCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6605": {"pro_comp_id": 4080, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4080_protac.mol2", "smiles": "O=C(CCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6606": {"pro_comp_id": 4081, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4081_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6607": {"pro_comp_id": 4082, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4082_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6608": {"pro_comp_id": 4083, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4083_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6609": {"pro_comp_id": 4084, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4084_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6610": {"pro_comp_id": 4085, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4085_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6611": {"pro_comp_id": 4086, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4086_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6612": {"pro_comp_id": 4087, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4087_protac.mol2", "smiles": "O=C(CCCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6613": {"pro_comp_id": 4088, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4088_protac.mol2", "smiles": "O=C(CCCCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6614": {"pro_comp_id": 4089, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4089_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6615": {"pro_comp_id": 4090, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4090_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6616": {"pro_comp_id": 4091, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4091_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6617": {"pro_comp_id": 4092, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4092_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6618": {"pro_comp_id": 4093, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4093_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6619": {"pro_comp_id": 4094, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK9_P50750_71_lig_smina_out.mol2", "protac_path": "4094_protac.mol2", "smiles": "O=C(CCCCCCCCCCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCCCC(=O)N1CCC(NC(=O)C2=N[NH]C=C2NC(=O)C2=C(Cl)C=CC=C2Cl)CC1", "label": -1}, "6620": {"pro_comp_id": 4095, "tar_path": "SIR2_Q8IXJ6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SIR2_Q8IXJ6_445_lig_smina_out.mol2", "protac_path": "4095_protac.mol2", "smiles": "COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)C1=CC=C(C(=O)C2=CC=C(OC/C=C/CN3C=C(COCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)C=C1", "label": -1}, "6621": {"pro_comp_id": 4095, "tar_path": "SIRT3_Q9NTG7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SIRT3_Q9NTG7_445_lig_smina_out.mol2", "protac_path": "4095_protac.mol2", "smiles": "COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)C1=CC=C(C(=O)C2=CC=C(OC/C=C/CN3C=C(COCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C=C2)C=C1", "label": -1}, "6654": {"pro_comp_id": 4106, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_447_lig_smina_out.mol2", "protac_path": "4106_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)N3N=C(N)C4=C(C5=CC=CC(NC(=O)NC6=CC=CC(Cl)=C6)=C5)C=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6655": {"pro_comp_id": 4106, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_P15056_447_lig_smina_out.mol2", "protac_path": "4106_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)N3N=C(N)C4=C(C5=CC=CC(NC(=O)NC6=CC=CC(Cl)=C6)=C5)C=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6656": {"pro_comp_id": 4107, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_447_lig_smina_out.mol2", "protac_path": "4107_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)N3N=C(N)C4=C(C5=CC=CC(NC(=O)NC6=CC=CC(Cl)=C6)=C5)C=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6657": {"pro_comp_id": 4107, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_P15056_447_lig_smina_out.mol2", "protac_path": "4107_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)N3N=C(N)C4=C(C5=CC=CC(NC(=O)NC6=CC=CC(Cl)=C6)=C5)C=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6658": {"pro_comp_id": 4108, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_447_lig_smina_out.mol2", "protac_path": "4108_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N3N=C(N)C4=C(C5=CC=CC(NC(=O)NC6=CC=CC(Cl)=C6)=C5)C=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6659": {"pro_comp_id": 4108, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_P15056_447_lig_smina_out.mol2", "protac_path": "4108_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N3N=C(N)C4=C(C5=CC=CC(NC(=O)NC6=CC=CC(Cl)=C6)=C5)C=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6660": {"pro_comp_id": 4109, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "4109_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCN(C(=O)C5CCN(C6=CC=C(NC(=O)C7=CN=C(OC8=CC=CC=C8)N=C7)C=C6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6661": {"pro_comp_id": 4109, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "4109_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCN(C(=O)C5CCN(C6=CC=C(NC(=O)C7=CN=C(OC8=CC=CC=C8)N=C7)C=C6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6662": {"pro_comp_id": 4110, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HPGDS_O60760_448_lig_smina_out.mol2", "protac_path": "4110_protac.mol2", "smiles": "CN1C=CC=C1C(=O)N1CCN(C(=O)NC2=CC=C(N3CCC(C(=O)N4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C=C2)CC1", "label": -1}, "6663": {"pro_comp_id": 4110, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HPGDS_O60760_448_lig_smina_out.mol2", "protac_path": "4110_protac.mol2", "smiles": "CN1C=CC=C1C(=O)N1CCN(C(=O)NC2=CC=C(N3CCC(C(=O)N4CCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C=C2)CC1", "label": -1}, "6664": {"pro_comp_id": 4111, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HPGDS_O60760_448_lig_smina_out.mol2", "protac_path": "4111_protac.mol2", "smiles": "CN1C=CC=C1C(=O)N1CCN(C(=O)NC2=CC=C(N3CCC(C(=O)N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)CC1", "label": -1}, "6665": {"pro_comp_id": 4111, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HPGDS_O60760_448_lig_smina_out.mol2", "protac_path": "4111_protac.mol2", "smiles": "CN1C=CC=C1C(=O)N1CCN(C(=O)NC2=CC=C(N3CCC(C(=O)N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2)CC1", "label": -1}, "6666": {"pro_comp_id": 4112, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "4112_protac.mol2", "smiles": "O=C1CCC(C2=CC=C(NCC(=O)N3CCN(C(=O)C4CCN(C5=CC=C(NC(=O)C6=CN=C(OC7=CC=CC=C7)N=C6)C=C5)CC4)CC3)C=C2)C(=O)N1", "label": -1}, "6667": {"pro_comp_id": 4113, "tar_path": "HPGDS_O60760.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HPGDS_O60760_262_lig_smina_out.mol2", "protac_path": "4113_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC(F)=C(N4CCN(C(=O)C5CCN(C6=CC=C(NC(=O)C7=CN=C(OC8=CC=CC=C8)N=C7)C=C6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "6668": {"pro_comp_id": 4114, "tar_path": "IRE1alpha_Q9C5S2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_80_lig_smina_out.mol2", "war_path": "IRE1alpha_Q9C5S2_449_lig_smina_out.mol2", "protac_path": "4114_protac.mol2", "smiles": "CC1=C(CC(=O)N2CCC(C3=CC=C(NC4CCC(=O)NC4=O)C=C3)CC2)C(=O)OC2=C(C=O)C(O)=CC=C12", "label": -1}, "6669": {"pro_comp_id": 4115, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4115_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N1)C2(C)C", "label": -1}, "6670": {"pro_comp_id": 4116, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4116_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N1)C2(C)C", "label": -1}, "6671": {"pro_comp_id": 4117, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4117_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N1)C2(C)C", "label": -1}, "6672": {"pro_comp_id": 4118, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4118_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N1)C2(C)C", "label": -1}, "6673": {"pro_comp_id": 4119, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4119_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N1)C2(C)C", "label": -1}, "6674": {"pro_comp_id": 4120, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4120_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N1)C2(C)C", "label": -1}, "6675": {"pro_comp_id": 4121, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4121_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CC(=O)N[C@H](CC3=CC=CC=C3)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)OC)N=N1)C2(C)C", "label": -1}, "6676": {"pro_comp_id": 4122, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4122_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CCCC(=O)N[C@H](CC3=CC=CC=C3)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)OC)N=N1)C2(C)C", "label": -1}, "6677": {"pro_comp_id": 4123, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4123_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CCCCCC(=O)N[C@H](CC3=CC=CC=C3)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)OC)N=N1)C2(C)C", "label": -1}, "6678": {"pro_comp_id": 4124, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_92_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4124_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)N=N1)C2(C)C", "label": -1}, "6679": {"pro_comp_id": 4125, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_92_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4125_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)N=N1)C2(C)C", "label": -1}, "6680": {"pro_comp_id": 4126, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_92_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4126_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CCOCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)N=N1)C2(C)C", "label": -1}, "6681": {"pro_comp_id": 4127, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4127_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CCOCCOCCNC(=O)CN3CCN(C(=O)N4C(C5=CC=C(OC)C=C5OC(C)C)=N[C@H](C5=CC=C(Cl)C=C5)[C@@H]4C4=CC=C(Cl)C=C4)CC3=O)N=N1)C2(C)C", "label": -1}, "6682": {"pro_comp_id": 4128, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4128_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CCOCCOCCOCCNC(=O)CN3CCN(C(=O)N4C(C5=CC=C(OC)C=C5OC(C)C)=N[C@H](C5=CC=C(Cl)C=C5)[C@@H]4C4=CC=C(Cl)C=C4)CC3=O)N=N1)C2(C)C", "label": -1}, "6683": {"pro_comp_id": 4129, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_37_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_450_lig_smina_out.mol2", "protac_path": "4129_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OCC1=CN(CCOCCOCCOCCOCCNC(=O)CN3CCN(C(=O)N4C(C5=CC=C(OC)C=C5OC(C)C)=N[C@H](C5=CC=C(Cl)C=C5)[C@@H]4C4=CC=C(Cl)C=C4)CC3=O)N=N1)C2(C)C", "label": -1}, "6684": {"pro_comp_id": 4130, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4130_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6685": {"pro_comp_id": 4130, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4130_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6686": {"pro_comp_id": 4130, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4130_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6688": {"pro_comp_id": 4131, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4131_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6689": {"pro_comp_id": 4131, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4131_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6690": {"pro_comp_id": 4131, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4131_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6693": {"pro_comp_id": 4132, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4132_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCOCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6694": {"pro_comp_id": 4132, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4132_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCOCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6695": {"pro_comp_id": 4132, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4132_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCOCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6696": {"pro_comp_id": 4133, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4133_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6697": {"pro_comp_id": 4133, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4133_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6698": {"pro_comp_id": 4133, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4133_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6700": {"pro_comp_id": 4134, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4134_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6701": {"pro_comp_id": 4134, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4134_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6702": {"pro_comp_id": 4134, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4134_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6704": {"pro_comp_id": 4135, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4135_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6705": {"pro_comp_id": 4135, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4135_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6706": {"pro_comp_id": 4135, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4135_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6708": {"pro_comp_id": 4136, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4136_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCOCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6709": {"pro_comp_id": 4136, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4136_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCOCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6710": {"pro_comp_id": 4136, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4136_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCOCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6712": {"pro_comp_id": 4137, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4137_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6713": {"pro_comp_id": 4137, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4137_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6714": {"pro_comp_id": 4137, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4137_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6716": {"pro_comp_id": 4138, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4138_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6717": {"pro_comp_id": 4138, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4138_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6718": {"pro_comp_id": 4138, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4138_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6720": {"pro_comp_id": 4139, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4139_protac.mol2", "smiles": "CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6721": {"pro_comp_id": 4139, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4139_protac.mol2", "smiles": "CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6722": {"pro_comp_id": 4139, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4139_protac.mol2", "smiles": "CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6724": {"pro_comp_id": 4140, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4140_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=CC(O[C@H]4C[C@@H](C(=O)N[C@@H]5CCCC6=CC=CC=C65)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C)C5CCCCC5)C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6725": {"pro_comp_id": 4140, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4140_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=CC(O[C@H]4C[C@@H](C(=O)N[C@@H]5CCCC6=CC=CC=C65)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C)C5CCCCC5)C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6726": {"pro_comp_id": 4140, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4140_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=CC(O[C@H]4C[C@@H](C(=O)N[C@@H]5CCCC6=CC=CC=C65)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C)C5CCCCC5)C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6728": {"pro_comp_id": 4141, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4141_protac.mol2", "smiles": "CC(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6729": {"pro_comp_id": 4141, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4141_protac.mol2", "smiles": "CC(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6730": {"pro_comp_id": 4141, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4141_protac.mol2", "smiles": "CC(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6732": {"pro_comp_id": 4142, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4142_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=CC(O[C@H]4C[C@@H](C(=O)N[C@@H]5CCCC6=CC=CC=C65)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C5CCCCC5)C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6733": {"pro_comp_id": 4142, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4142_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=CC(O[C@H]4C[C@@H](C(=O)N[C@@H]5CCCC6=CC=CC=C65)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C5CCCCC5)C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6734": {"pro_comp_id": 4142, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4142_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=CC(O[C@H]4C[C@@H](C(=O)N[C@@H]5CCCC6=CC=CC=C65)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C5CCCCC5)C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6736": {"pro_comp_id": 4143, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4143_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6737": {"pro_comp_id": 4143, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4143_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6738": {"pro_comp_id": 4143, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4143_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6740": {"pro_comp_id": 4144, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4144_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6741": {"pro_comp_id": 4144, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4144_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6742": {"pro_comp_id": 4144, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4144_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6744": {"pro_comp_id": 4145, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4145_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCOCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6745": {"pro_comp_id": 4145, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4145_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCOCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6746": {"pro_comp_id": 4145, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4145_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCOCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6748": {"pro_comp_id": 4146, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4146_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6749": {"pro_comp_id": 4146, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4146_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6750": {"pro_comp_id": 4146, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4146_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6752": {"pro_comp_id": 4147, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4147_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6753": {"pro_comp_id": 4147, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4147_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6754": {"pro_comp_id": 4147, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4147_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6756": {"pro_comp_id": 4148, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4148_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6757": {"pro_comp_id": 4148, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4148_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6758": {"pro_comp_id": 4148, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4148_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6760": {"pro_comp_id": 4149, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4149_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCOCCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6761": {"pro_comp_id": 4149, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4149_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCOCCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6762": {"pro_comp_id": 4149, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4149_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCOCCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6764": {"pro_comp_id": 4150, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4150_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCCCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6765": {"pro_comp_id": 4150, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4150_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCCCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6766": {"pro_comp_id": 4150, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4150_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCCCCCCOC3=CC(C4=C(C)N=CS4)=CC=C3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6768": {"pro_comp_id": 4151, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6769": {"pro_comp_id": 4151, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6770": {"pro_comp_id": 4151, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6772": {"pro_comp_id": 4151, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6773": {"pro_comp_id": 4151, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6774": {"pro_comp_id": 4151, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4151_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6776": {"pro_comp_id": 4152, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4152_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCOCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6777": {"pro_comp_id": 4152, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4152_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCOCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6778": {"pro_comp_id": 4152, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4152_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCOCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6780": {"pro_comp_id": 4153, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4153_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6781": {"pro_comp_id": 4153, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4153_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6782": {"pro_comp_id": 4153, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4153_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6784": {"pro_comp_id": 4154, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4154_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6785": {"pro_comp_id": 4154, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4154_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6786": {"pro_comp_id": 4154, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4154_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6788": {"pro_comp_id": 4155, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4155_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCCCCCOCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6789": {"pro_comp_id": 4155, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4155_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCCCCCOCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6790": {"pro_comp_id": 4155, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4155_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCOCCCCCCOCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6792": {"pro_comp_id": 4156, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4156_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCOCCCCCOCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6793": {"pro_comp_id": 4156, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4156_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCOCCCCCOCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6794": {"pro_comp_id": 4156, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4156_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCOCCCCCOCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6796": {"pro_comp_id": 4157, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_451_lig_smina_out.mol2", "protac_path": "4157_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6797": {"pro_comp_id": 4157, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_451_lig_smina_out.mol2", "protac_path": "4157_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6798": {"pro_comp_id": 4157, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "XIAP_P98170_451_lig_smina_out.mol2", "protac_path": "4157_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=CC(OCCCCCCOCCCCCCOCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2)C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C1CCCCC1", "label": -1}, "6800": {"pro_comp_id": 4158, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4158_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6801": {"pro_comp_id": 4158, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4158_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6802": {"pro_comp_id": 4159, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4159_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6803": {"pro_comp_id": 4159, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4159_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6804": {"pro_comp_id": 4160, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4160_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6805": {"pro_comp_id": 4160, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4160_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6806": {"pro_comp_id": 4161, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4161_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6807": {"pro_comp_id": 4161, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4161_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6808": {"pro_comp_id": 4162, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4162_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6809": {"pro_comp_id": 4162, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4162_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6810": {"pro_comp_id": 4163, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4163_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6811": {"pro_comp_id": 4163, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4163_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6812": {"pro_comp_id": 4164, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4164_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6813": {"pro_comp_id": 4164, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4164_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6814": {"pro_comp_id": 4165, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4165_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6815": {"pro_comp_id": 4165, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4165_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6816": {"pro_comp_id": 4166, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4166_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCC2=CC=CC=C2CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6817": {"pro_comp_id": 4166, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4166_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCC2=CC=CC=C2CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC=C1O", "label": -1}, "6818": {"pro_comp_id": 4167, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4167_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCC2=CC=CC(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)=CC=C1O", "label": -1}, "6819": {"pro_comp_id": 4167, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4167_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCC2=CC=CC(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)=CC=C1O", "label": -1}, "6820": {"pro_comp_id": 4168, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4168_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCC2=CC=C(C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=CC=C1O", "label": -1}, "6821": {"pro_comp_id": 4168, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4168_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCC2=CC=C(C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C2)=CC=C1O", "label": -1}, "6822": {"pro_comp_id": 4169, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4169_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)N2CCC(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1O", "label": -1}, "6823": {"pro_comp_id": 4169, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4169_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)N2CCC(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1O", "label": -1}, "6824": {"pro_comp_id": 4170, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4170_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)N2CCN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1O", "label": -1}, "6825": {"pro_comp_id": 4170, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4170_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)N2CCN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC=C1O", "label": -1}, "6826": {"pro_comp_id": 4171, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTP1B_P18031_454_lig_smina_out.mol2", "protac_path": "4171_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCC2=CC=CC(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)=CC=C1O", "label": -1}, "6827": {"pro_comp_id": 4171, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_454_lig_smina_out.mol2", "protac_path": "4171_protac.mol2", "smiles": "COC1=CC(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)C(=O)N[C@@H](CCCCNC(=O)C2=CC=C(C)C(Br)=C2)C(=O)NCC2=CC=CC(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=C2)=CC=C1O", "label": -1}, "6835": {"pro_comp_id": 4179, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4179_protac.mol2", "smiles": "CN(CCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6836": {"pro_comp_id": 4180, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4180_protac.mol2", "smiles": "CN(CCOCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6837": {"pro_comp_id": 4181, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4181_protac.mol2", "smiles": "CN(CCOCCOCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6838": {"pro_comp_id": 4182, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4182_protac.mol2", "smiles": "CN(CCOCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6839": {"pro_comp_id": 4183, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4183_protac.mol2", "smiles": "CN(CCOCCOCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6840": {"pro_comp_id": 4184, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4184_protac.mol2", "smiles": "CN(CCOCCOCCOCCNC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6841": {"pro_comp_id": 4185, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4185_protac.mol2", "smiles": "CN(CCOCCC(=O)NC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6842": {"pro_comp_id": 4186, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4186_protac.mol2", "smiles": "CN(CCOCCOCC(=O)NC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6843": {"pro_comp_id": 4187, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4187_protac.mol2", "smiles": "CN(CCOCCOCCOCC(=O)NC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6844": {"pro_comp_id": 4188, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4188_protac.mol2", "smiles": "CN(CCOCCOCCOCCOCC(=O)NC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6845": {"pro_comp_id": 4189, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4189_protac.mol2", "smiles": "CN(CCCCC(=O)NC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6846": {"pro_comp_id": 4190, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4190_protac.mol2", "smiles": "CN(CCCCCC(=O)NC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6847": {"pro_comp_id": 4191, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4191_protac.mol2", "smiles": "CN(CCCCCCC(=O)NC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6848": {"pro_comp_id": 4192, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4192_protac.mol2", "smiles": "CN(CCCCCCCCC(=O)NC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6849": {"pro_comp_id": 4193, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4193_protac.mol2", "smiles": "CN(CCCCCCCCCCC(=O)NC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)CC[C@@H](C1=CC=CC=C1)N1C=C(NC(=O)C2=N[NH]C3=C2CCC(C)(C)C3)C=N1", "label": -1}, "6850": {"pro_comp_id": 4194, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4194_protac.mol2", "smiles": "CC1(C)CCC2=C(C1)[NH]N=C2C(=O)NC1=CN([C@@H](CCN2CCN(CCC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)C2=CC=CC=C2)N=C1", "label": -1}, "6851": {"pro_comp_id": 4195, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4195_protac.mol2", "smiles": "CC1(C)CCC2=C(C1)[NH]N=C2C(=O)NC1=CN([C@@H](CCN2CCN(CC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)C2=CC=CC=C2)N=C1", "label": -1}, "6852": {"pro_comp_id": 4196, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4196_protac.mol2", "smiles": "CC1(C)CCC2=C(C1)[NH]N=C2C(=O)NC1=CN([C@@H](CCN2CCN(CCC3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)CC2)C2=CC=CC=C2)N=C1", "label": -1}, "6853": {"pro_comp_id": 4197, "tar_path": "ITK_Q08881.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ITK_Q08881_456_lig_smina_out.mol2", "protac_path": "4197_protac.mol2", "smiles": "CC1(C)CCC2=C(C1)[NH]N=C2C(=O)NC1=CN([C@@H](CCN2CCN(CC3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)CC2)C2=CC=CC=C2)N=C1", "label": -1}, "6854": {"pro_comp_id": 4198, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_457_lig_smina_out.mol2", "protac_path": "4198_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCNC(=O)C1=CC=C(O[C@H]2CC[C@H](NC(=O)NC3=CC=C(OC(F)(F)F)C=C3)CC2)C=C1", "label": -1}, "6855": {"pro_comp_id": 4199, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_457_lig_smina_out.mol2", "protac_path": "4199_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCNC(=O)C1=CC=C(O[C@H]2CC[C@H](NC(=O)NC3=CC=C(OC(F)(F)F)C=C3)CC2)C=C1", "label": -1}, "6856": {"pro_comp_id": 4200, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_457_lig_smina_out.mol2", "protac_path": "4200_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCNC(=O)C1=CC=C(O[C@H]2CC[C@H](NC(=O)NC3=CC=C(OC(F)(F)F)C=C3)CC2)C=C1", "label": -1}, "6857": {"pro_comp_id": 4201, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_457_lig_smina_out.mol2", "protac_path": "4201_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)C3=CC=C(O[C@H]4CC[C@H](NC(=O)NC5=CC=C(OC(F)(F)F)C=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6858": {"pro_comp_id": 4202, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_457_lig_smina_out.mol2", "protac_path": "4202_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)C3=CC=C(O[C@H]4CC[C@H](NC(=O)NC5=CC=C(OC(F)(F)F)C=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6859": {"pro_comp_id": 4203, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_457_lig_smina_out.mol2", "protac_path": "4203_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)C3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)C3=CC=C(O[C@H]4CC[C@H](NC(=O)NC5=CC=C(OC(F)(F)F)C=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6860": {"pro_comp_id": 4204, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_458_lig_smina_out.mol2", "protac_path": "4204_protac.mol2", "smiles": "O=C(CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NCCOCCOCCOCCOCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6861": {"pro_comp_id": 4205, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_458_lig_smina_out.mol2", "protac_path": "4205_protac.mol2", "smiles": "O=C(CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6862": {"pro_comp_id": 4206, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_458_lig_smina_out.mol2", "protac_path": "4206_protac.mol2", "smiles": "O=C(CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NCCOCCOCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6863": {"pro_comp_id": 4207, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_458_lig_smina_out.mol2", "protac_path": "4207_protac.mol2", "smiles": "O=C(CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NCCCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6864": {"pro_comp_id": 4208, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_458_lig_smina_out.mol2", "protac_path": "4208_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCCCCCCCCCCNC(=O)NC34CC5CC(CC(C5)C3)C4)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6865": {"pro_comp_id": 4209, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_458_lig_smina_out.mol2", "protac_path": "4209_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)CCCCCCCCCCCNC(=O)NC34CC5CC(CC(C5)C3)C4)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6866": {"pro_comp_id": 4210, "tar_path": "sEH_G0R7E2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "sEH_G0R7E2_458_lig_smina_out.mol2", "protac_path": "4210_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCNC(=O)NC34CC5CC(CC(C5)C3)C4)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6867": {"pro_comp_id": 4211, "tar_path": "IMPDH_A0A384N6C2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IMPDH_A0A384N6C2_459_lig_smina_out.mol2", "protac_path": "4211_protac.mol2", "smiles": "COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C/C=C(\\C)CCC(=O)NCCOCC1=CN(CC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "6868": {"pro_comp_id": 4212, "tar_path": "IMPDH_A0A384N6C2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IMPDH_A0A384N6C2_459_lig_smina_out.mol2", "protac_path": "4212_protac.mol2", "smiles": "COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C/C=C(\\C)CCC(=O)NCCCOCC1=CN(CC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "6869": {"pro_comp_id": 4213, "tar_path": "IMPDH_A0A384N6C2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IMPDH_A0A384N6C2_459_lig_smina_out.mol2", "protac_path": "4213_protac.mol2", "smiles": "COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C/C=C(\\C)CCC(=O)NCCCN1C=C(COCCOCCOCC2=CN(CC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)N=N1", "label": -1}, "6870": {"pro_comp_id": 4214, "tar_path": "IMPDH_A0A384N6C2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IMPDH_A0A384N6C2_459_lig_smina_out.mol2", "protac_path": "4214_protac.mol2", "smiles": "COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C/C=C(\\C)CCC(=O)NCCCN1C=C(COCCOCCOCCOCC2=CN(CC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)N=N1", "label": -1}, "6871": {"pro_comp_id": 4215, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "4215_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCN(C(=O)CCl)C(C(=O)NCC4=CC=CC=C4)C4=CC=CS4)=C3C2=O)C(=O)N1", "label": -1}, "6872": {"pro_comp_id": 4216, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "4216_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCN(C(=O)CCl)C(C(=O)NCC4=CC=CC=C4)C4=CC=CS4)=C3C2=O)C(=O)N1", "label": -1}, "6873": {"pro_comp_id": 4217, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "4217_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCN(C(=O)CCl)C(C(=O)NCC4=CC=CC=C4)C4=CC=CS4)=C3C2=O)C(=O)N1", "label": -1}, "6874": {"pro_comp_id": 4218, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "4218_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCN(C(=O)CCl)C(C(=O)NCC4=CC=CC=C4)C4=CC=CS4)=C3C2=O)C(=O)N1", "label": -1}, "6875": {"pro_comp_id": 4219, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "4219_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCN(C(=O)CCl)C(C(=O)NCC4=CC=CC=C4)C4=CC=CS4)=C3C2=O)C(=O)N1", "label": -1}, "6876": {"pro_comp_id": 4220, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "4220_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CCCCCCNC(=O)CN2CCN(CC[C@H](CSC3=CC=CC=C3)NC3=CC=C(S(=O)(=O)NC(=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4)C=C3S(=O)(=O)C(F)(F)F)CC2)CC1", "label": -1}, "6877": {"pro_comp_id": 4221, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "4221_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CCCCCCCCCCNC(=O)CN2CCN(CC[C@H](CSC3=CC=CC=C3)NC3=CC=C(S(=O)(=O)NC(=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4)C=C3S(=O)(=O)C(F)(F)F)CC2)CC1", "label": -1}, "6878": {"pro_comp_id": 4222, "tar_path": "BCL-xL_Q07817.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_9_lig_smina_out.mol2", "war_path": "BCL-xL_Q07817_73_lig_smina_out.mol2", "protac_path": "4222_protac.mol2", "smiles": "CCOC1=CC(C(C)(C)C)=CC=C1C1=NC(C2=CC=C(Cl)C=C2)C(C2=CC=C(Cl)C=C2)N1C(=O)N1CCN(C(=O)CCCCCCCCNC(=O)CN2CCN(CC[C@H](CSC3=CC=CC=C3)NC3=CC=C(S(=O)(=O)NC(=O)C4=CC=C(N5CCN(CC6=C(C7=CC=C(Cl)C=C7)CCC(C)(C)C6)CC5)C=C4)C=C3S(=O)(=O)C(F)(F)F)CC2)CC1", "label": -1}, "6879": {"pro_comp_id": 4223, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_460_lig_smina_out.mol2", "protac_path": "4223_protac.mol2", "smiles": "CC1=CC(C)=[N+]2C1=C(CCCNC(=O)C(C1=CC=C(CNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N1CCOCC1)C1=C(C)C=C(C)N1[B-]2(F)F", "label": -1}, "6880": {"pro_comp_id": 4224, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4224_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCNC(=O)C(C1=CC=C(CNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N1CCOCC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "6881": {"pro_comp_id": 4225, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4225_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCNC(=O)C(C1=CC=C(CNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N1CCOCC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "6882": {"pro_comp_id": 4226, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4226_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCNC(=O)C(C1=CC=C(CNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N1CCOCC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "6883": {"pro_comp_id": 4227, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4227_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCCNC(=O)C(C1=CC=C(CNC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N1CCOCC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "6885": {"pro_comp_id": 4229, "tar_path": "MCL1_Q07820.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MCL1_Q07820_62_lig_smina_out.mol2", "protac_path": "4229_protac.mol2", "smiles": "O=C(CCCCC(=O)NCCN1C(=O)C2=CC=CC3=C(SC4=CC=C(Br)C=C4)C=CC(=C23)C1=O)NCCCCCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "6886": {"pro_comp_id": 4230, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_275_lig_smina_out.mol2", "protac_path": "4230_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(N[C@@H]2CCCN(CCCCC3=CN(CCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)C2)=NC=C1Cl", "label": -1}, "6887": {"pro_comp_id": 4231, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_275_lig_smina_out.mol2", "protac_path": "4231_protac.mol2", "smiles": "CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(N[C@@H]2CCCN(CCCCC3=CN(CCCCCCCOC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)N=N3)C2)=NC=C1Cl", "label": -1}, "6888": {"pro_comp_id": 4232, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_275_lig_smina_out.mol2", "protac_path": "4232_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CN3CCC[C@@H](NC4=NC=C(Cl)C(NC5=CC=CC=C5S(=O)(=O)C(C)C)=N4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6889": {"pro_comp_id": 4233, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_462_lig_smina_out.mol2", "protac_path": "4233_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)C3=CN=CC(NC4=NC=C(Cl)C(C5=CC=CC(C6=CC=CC=C6)=C5)=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6890": {"pro_comp_id": 4234, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_462_lig_smina_out.mol2", "protac_path": "4234_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)C3=CN=CC(NC4=NC=C(Cl)C(C5=CC=CC(C6=CC=CC=C6)=C5)=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6891": {"pro_comp_id": 4235, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_462_lig_smina_out.mol2", "protac_path": "4235_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)C3=CN=CC(NC4=NC=C(Cl)C(C5=CC=CC(C6=CC=CC=C6)=C5)=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6892": {"pro_comp_id": 4236, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_462_lig_smina_out.mol2", "protac_path": "4236_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCCCCCCNC(=O)C3=CN=CC(NC4=NC=C(Cl)C(C5=CC=CC(C6=CC=CC=C6)=C5)=N4)=C3)=C2)SC=N1", "label": -1}, "6893": {"pro_comp_id": 4237, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_462_lig_smina_out.mol2", "protac_path": "4237_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCC(=O)N3CCC4(CC3)CCN(C3=CN=CC(NC5=NC=C(Cl)C(C6=CC=CC(C7=CC=CC=C7)=C6)=N5)=C3)C4=O)=C2)SC=N1", "label": -1}, "6894": {"pro_comp_id": 4238, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_462_lig_smina_out.mol2", "protac_path": "4238_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)N3CCC4(CC3)CCN(C3=CN=CC(NC5=NC=C(Cl)C(C6=CC=CC(C7=CC=CC=C7)=C6)=N5)=C3)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6895": {"pro_comp_id": 4239, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_462_lig_smina_out.mol2", "protac_path": "4239_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCC(=O)N3CCC4(CC3)CCN(C3=CN=CC(NC5=NC=C(Cl)C(C6=CC=CC(C7=CC=CC=C7)=C6)=N5)=C3)C4=O)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6896": {"pro_comp_id": 4240, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4240_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6897": {"pro_comp_id": 4241, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4241_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6898": {"pro_comp_id": 4242, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4242_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6899": {"pro_comp_id": 4243, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4243_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6900": {"pro_comp_id": 4244, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4244_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6901": {"pro_comp_id": 4245, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4245_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)CCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6902": {"pro_comp_id": 4246, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4246_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6903": {"pro_comp_id": 4247, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4247_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)COCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6904": {"pro_comp_id": 4248, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4248_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)CCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6905": {"pro_comp_id": 4249, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4249_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)CCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6906": {"pro_comp_id": 4250, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4250_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)COCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6907": {"pro_comp_id": 4251, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4251_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6908": {"pro_comp_id": 4252, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4252_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6909": {"pro_comp_id": 4253, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4253_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)CC1", "label": -1}, "6910": {"pro_comp_id": 4254, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4254_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)[C@H]2CC[C@H](C(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)CC1", "label": -1}, "6911": {"pro_comp_id": 4255, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4255_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)C2CN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C2)CC1", "label": -1}, "6912": {"pro_comp_id": 4256, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_463_lig_smina_out.mol2", "protac_path": "4256_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1C1CCN(C(=O)C2CCN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)CC1", "label": -1}, "6913": {"pro_comp_id": 4257, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "4257_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNCC3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6914": {"pro_comp_id": 4257, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "4257_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNCC3=CC=C(C4=CN=C(NCC5=CC=CO5)N5C=NN=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6915": {"pro_comp_id": 4258, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "4258_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CC(NC(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6916": {"pro_comp_id": 4258, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "4258_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CC(NC(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6917": {"pro_comp_id": 4259, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "4259_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CC(NCC4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6918": {"pro_comp_id": 4259, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "4259_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CC(NCC4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6919": {"pro_comp_id": 4260, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "4260_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCN(C(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6920": {"pro_comp_id": 4260, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "4260_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCN(C(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6921": {"pro_comp_id": 4261, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "4261_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCN(C(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6922": {"pro_comp_id": 4261, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "4261_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCN(C(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6923": {"pro_comp_id": 4262, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "4262_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCN(S(=O)(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6924": {"pro_comp_id": 4262, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "4262_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCN(S(=O)(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6925": {"pro_comp_id": 4263, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "4263_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCN(CC4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6926": {"pro_comp_id": 4263, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "4263_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCN(CC4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6927": {"pro_comp_id": 4264, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "4264_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CCN(C(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6928": {"pro_comp_id": 4264, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "4264_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CCN(C(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6929": {"pro_comp_id": 4265, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "4265_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCCN(C(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6930": {"pro_comp_id": 4265, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "4265_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CCCN(C(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6931": {"pro_comp_id": 4266, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "4266_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@H]3C[C@@H](NC(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6932": {"pro_comp_id": 4266, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "4266_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@H]3C[C@@H](NC(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6934": {"pro_comp_id": 4267, "tar_path": "EED_O75530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EED_O75530_103_lig_smina_out.mol2", "protac_path": "4267_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@H]3C[C@H](NC(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6935": {"pro_comp_id": 4267, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_103_lig_smina_out.mol2", "protac_path": "4267_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@H]3C[C@H](NC(=O)C4=CC=C(C5=CN=C(NCC6=CC=CO6)N6C=NN=C56)C=C4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6937": {"pro_comp_id": 4268, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR-V7_P10275_464_lig_smina_out.mol2", "protac_path": "4268_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCOC3=CC=C(C4CCN(C5=NN6C(=NN=C6C(F)(F)F)CC5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6938": {"pro_comp_id": 4268, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR-V7_P10275_464_lig_smina_out.mol2", "protac_path": "4268_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCOC3=CC=C(C4CCN(C5=NN6C(=NN=C6C(F)(F)F)CC5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6939": {"pro_comp_id": 4268, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR-V7_P10275_464_lig_smina_out.mol2", "protac_path": "4268_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCOC3=CC=C(C4CCN(C5=NN6C(=NN=C6C(F)(F)F)CC5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6940": {"pro_comp_id": 4269, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR-V7_P10275_464_lig_smina_out.mol2", "protac_path": "4269_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCOC3=CC=C(C4CCN(C5=NN6C(=NN=C6C(F)(F)F)CC5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6941": {"pro_comp_id": 4269, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR-V7_P10275_464_lig_smina_out.mol2", "protac_path": "4269_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCOC3=CC=C(C4CCN(C5=NN6C(=NN=C6C(F)(F)F)CC5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6942": {"pro_comp_id": 4269, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR-V7_P10275_464_lig_smina_out.mol2", "protac_path": "4269_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCCCOC3=CC=C(C4CCN(C5=NN6C(=NN=C6C(F)(F)F)CC5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "6943": {"pro_comp_id": 4270, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AR-V7_P10275_464_lig_smina_out.mol2", "protac_path": "4270_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)COCCCCOC4=CC=C(C5CCN(C6=NN7C(=NN=C7C(F)(F)F)CC6)CC5)C=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "6944": {"pro_comp_id": 4270, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AR-V7_P10275_464_lig_smina_out.mol2", "protac_path": "4270_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)COCCCCOC4=CC=C(C5CCN(C6=NN7C(=NN=C7C(F)(F)F)CC6)CC5)C=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "6945": {"pro_comp_id": 4270, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AR-V7_P10275_464_lig_smina_out.mol2", "protac_path": "4270_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)COCCCCOC4=CC=C(C5CCN(C6=NN7C(=NN=C7C(F)(F)F)CC6)CC5)C=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "6948": {"pro_comp_id": 4273, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "HDAC3_O15379_480_lig_smina_out.mol2", "protac_path": "4273_protac.mol2", "smiles": "CC1=NC(NC2=NC=C(C(=O)NC3=C(C)C=CC=C3Cl)S2)=CC(N2CCN(CCCNC(=O)COC3=CC=C(C4CCC(=O)NC4=O)C=C3)CC2)=N1", "label": -1}, "6949": {"pro_comp_id": 4274, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_77_lig_smina_out.mol2", "war_path": "HDAC3_O15379_480_lig_smina_out.mol2", "protac_path": "4274_protac.mol2", "smiles": "CC1=NC(NC2=NC=C(C(=O)NC3=C(C)C=CC=C3Cl)S2)=CC(N2CCN(CCCNC(=O)COC3=CC=C(N4CCC(=O)NC4=O)C=C3)CC2)=N1", "label": -1}, "6950": {"pro_comp_id": 4275, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC3_O15379_480_lig_smina_out.mol2", "protac_path": "4275_protac.mol2", "smiles": "CC1=NC(NC2=NC=C(C(=O)NC3=C(C)C=CC=C3Cl)S2)=CC(N2CCN(CCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=N1", "label": -1}, "6951": {"pro_comp_id": 4276, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_74_lig_smina_out.mol2", "war_path": "HDAC3_O15379_480_lig_smina_out.mol2", "protac_path": "4276_protac.mol2", "smiles": "CC1=NC(NC2=NC=C(C(=O)NC3=C(C)C=CC=C3Cl)S2)=CC(N2CCN(CCCC(=O)N3CCN(C4=CC=C(C5CCC(=O)NC5=O)C=C4)CC3)CC2)=N1", "label": -1}, "6952": {"pro_comp_id": 4277, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_77_lig_smina_out.mol2", "war_path": "HDAC3_O15379_480_lig_smina_out.mol2", "protac_path": "4277_protac.mol2", "smiles": "CC1=NC(NC2=NC=C(C(=O)NC3=C(C)C=CC=C3Cl)S2)=CC(N2CCN(CCCC(=O)N3CCN(C4=CC=C(N5CCC(=O)NC5=O)C=C4)CC3)CC2)=N1", "label": -1}, "6965": {"pro_comp_id": 4282, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "4282_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCC2=CN(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "6966": {"pro_comp_id": 4283, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "4283_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCC2=CN(CCCC(=O)NCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "6967": {"pro_comp_id": 4284, "tar_path": "p38alpha_Q16539.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "p38alpha_Q16539_198_lig_smina_out.mol2", "protac_path": "4284_protac.mol2", "smiles": "CC1=CC=C(C(=O)NCCC2=CN(CCCC(=O)NCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1N1C(C)=CC(OCC2=CC=C(F)C=C2F)=C(Br)C1=O", "label": -1}, "6976": {"pro_comp_id": 4293, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4293_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCOC1=NOC([C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(Cl)C=C3)C(C)C)=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "6977": {"pro_comp_id": 4294, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4294_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(OCCCCCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "6978": {"pro_comp_id": 4295, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4295_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(Cl)C=C2OCCOCCOCCOCCNC(=O)C[C@@H]2N=C(C3=CC=C(Cl)C=C3)C3=C(SC(C)=C3C)N3C(C)=NN=C23)C(C)C)=C1", "label": -1}, "6979": {"pro_comp_id": 4296, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4296_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2OCCOCCOCCOCCNC(=O)C[C@@H]2N=C(C3=CC=C(Cl)C=C3)C3=C(SC(C)=C3C)N3C(C)=NN=C23)C(C)C)=C1", "label": -1}, "6980": {"pro_comp_id": 4297, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4297_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCNC(=O)C[C@@H]2N=C(C3=CC=C(Cl)C=C3)C3=C(SC(C)=C3C)N3C(C)=NN=C23)C2=CC=C(Cl)C=C2)C(C)C)=C1", "label": -1}, "6981": {"pro_comp_id": 4298, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4298_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCOCCOCCNC(=O)C[C@@H]2N=C(C3=CC=C(Cl)C=C3)C3=C(SC(C)=C3C)N3C(C)=NN=C23)C2=CC=C(Cl)C=C2)C(C)C)=C1", "label": -1}, "6982": {"pro_comp_id": 4299, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4299_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]2N=C(C3=CC=C(Cl)C=C3)C3=C(SC(C)=C3C)N3C(C)=NN=C23)C2=CC=C(Cl)C=C2)C(C)C)=C1", "label": -1}, "6983": {"pro_comp_id": 4300, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4300_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCNC(=O)C[C@@H]2N=C(C3=CC=C(Cl)C=C3)C3=C(SC(C)=C3C)N3C(C)=NN=C23)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "6984": {"pro_comp_id": 4301, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4301_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCOCCOCCNC(=O)C[C@@H]2N=C(C3=CC=C(Cl)C=C3)C3=C(SC(C)=C3C)N3C(C)=NN=C23)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "6985": {"pro_comp_id": 4302, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4302_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]2N=C(C3=CC=C(Cl)C=C3)C3=C(SC(C)=C3C)N3C(C)=NN=C23)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "6986": {"pro_comp_id": 4303, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4303_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C#CCOCCOCCOCCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "6987": {"pro_comp_id": 4304, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4304_protac.mol2", "smiles": "CC1=NOC([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C#CCOCCOCCOCCOCCNC(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)N=CS3)C=C2)C(C)C)=C1", "label": -1}, "6988": {"pro_comp_id": 4305, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4305_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC#CC1=CC=CC(N3CCC(=O)NC3=O)=C1C)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "6989": {"pro_comp_id": 4306, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4306_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC#CC1=CC=CC(N3CCC(=O)NC3=O)=C1C)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "6990": {"pro_comp_id": 4307, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4307_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCC#CC1=CC=CC(N3CCC(=O)NC3=O)=C1C)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "6991": {"pro_comp_id": 4308, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4308_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1CCN(C(=O)COC3=CC=CC(N4CCC(=O)NC4=O)=C3C)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "6992": {"pro_comp_id": 4309, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4309_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)OCC(=O)NCCC1CCN(C3=CC=CC(N4CCC(=O)NC4=O)=C3C)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7003": {"pro_comp_id": 4320, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4320_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7004": {"pro_comp_id": 4320, "tar_path": "STAT6_P42226.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT6_P42226_467_lig_smina_out.mol2", "protac_path": "4320_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7005": {"pro_comp_id": 4320, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4320_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7006": {"pro_comp_id": 4321, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4321_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7007": {"pro_comp_id": 4321, "tar_path": "STAT6_P42226.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT6_P42226_467_lig_smina_out.mol2", "protac_path": "4321_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7008": {"pro_comp_id": 4321, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4321_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7009": {"pro_comp_id": 4322, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4322_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7010": {"pro_comp_id": 4322, "tar_path": "STAT6_P42226.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT6_P42226_467_lig_smina_out.mol2", "protac_path": "4322_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7011": {"pro_comp_id": 4322, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4322_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7012": {"pro_comp_id": 4323, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4323_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7013": {"pro_comp_id": 4323, "tar_path": "STAT6_P42226.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT6_P42226_467_lig_smina_out.mol2", "protac_path": "4323_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7014": {"pro_comp_id": 4323, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4323_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7015": {"pro_comp_id": 4324, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4324_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7016": {"pro_comp_id": 4324, "tar_path": "STAT6_P42226.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT6_P42226_467_lig_smina_out.mol2", "protac_path": "4324_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Br)C=C1", "label": -1}, "7017": {"pro_comp_id": 4325, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4325_protac.mol2", "smiles": "CN(CCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(C)(C)C)C1=CC=C(Br)C=C1", "label": -1}, "7018": {"pro_comp_id": 4325, "tar_path": "STAT6_P42226.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT6_P42226_467_lig_smina_out.mol2", "protac_path": "4325_protac.mol2", "smiles": "CN(CCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(C)(C)C)C1=CC=C(Br)C=C1", "label": -1}, "7019": {"pro_comp_id": 4325, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4325_protac.mol2", "smiles": "CN(CCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(C)(C)C)C1=CC=C(Br)C=C1", "label": -1}, "7020": {"pro_comp_id": 4326, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4326_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N1CCC(NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1)C1=CC=C(Br)C=C1", "label": -1}, "7021": {"pro_comp_id": 4327, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4327_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N1CCC(C#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1)C1=CC=C(Br)C=C1", "label": -1}, "7022": {"pro_comp_id": 4327, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4327_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N1CCC(C#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1)C1=CC=C(Br)C=C1", "label": -1}, "7023": {"pro_comp_id": 4328, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4328_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N1CC(CCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C1)C1=CC=C(Br)C=C1", "label": -1}, "7024": {"pro_comp_id": 4328, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4328_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N1CC(CCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C1)C1=CC=C(Br)C=C1", "label": -1}, "7025": {"pro_comp_id": 4329, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4329_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N1CC(CC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C1)C1=CC=C(Br)C=C1", "label": -1}, "7026": {"pro_comp_id": 4329, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4329_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N1CC(CC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C1)C1=CC=C(Br)C=C1", "label": -1}, "7027": {"pro_comp_id": 4330, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4330_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=CC=C1", "label": -1}, "7028": {"pro_comp_id": 4331, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4331_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(F)C=C1", "label": -1}, "7029": {"pro_comp_id": 4332, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4332_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Cl)C=C1", "label": -1}, "7030": {"pro_comp_id": 4333, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4333_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(Cl)C(F)=C1", "label": -1}, "7031": {"pro_comp_id": 4334, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4334_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(I)C=C1", "label": -1}, "7032": {"pro_comp_id": 4335, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4335_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(C#N)C=C1", "label": -1}, "7033": {"pro_comp_id": 4336, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4336_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=CC(C#N)=C1", "label": -1}, "7034": {"pro_comp_id": 4337, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4337_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(C(F)(F)F)C=C1", "label": -1}, "7035": {"pro_comp_id": 4338, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4338_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=CC(C(F)(F)F)=C1", "label": -1}, "7036": {"pro_comp_id": 4339, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4339_protac.mol2", "smiles": "CC1=CC=C(N(CCC(=O)NCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C2=CC3=CC(C(F)(F)P(=O)(O)O)=CC=C3S2)C(C)(C)C)C=C1", "label": -1}, "7037": {"pro_comp_id": 4340, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4340_protac.mol2", "smiles": "CC(C)(C)C1=CC=C(N(CCC(=O)NCCCC#CC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C2=CC3=CC(C(F)(F)P(=O)(O)O)=CC=C3S2)C(C)(C)C)C=C1", "label": -1}, "7038": {"pro_comp_id": 4341, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4341_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(S(C)(=O)=O)C=C1", "label": -1}, "7039": {"pro_comp_id": 4342, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4342_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(C2=CC=CS2)C=C1", "label": -1}, "7040": {"pro_comp_id": 4343, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4343_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(C2=NC=CS2)C=C1", "label": -1}, "7041": {"pro_comp_id": 4343, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4343_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(C2=NC=CS2)C=C1", "label": -1}, "7042": {"pro_comp_id": 4344, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4344_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C2SC=CC2=C1", "label": -1}, "7043": {"pro_comp_id": 4345, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4345_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C2SC=NC2=C1", "label": -1}, "7044": {"pro_comp_id": 4345, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4345_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C2SC=NC2=C1", "label": -1}, "7045": {"pro_comp_id": 4346, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4346_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C2OC=CC2=C1", "label": -1}, "7046": {"pro_comp_id": 4347, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4347_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C2C=CC=CC2=C1", "label": -1}, "7047": {"pro_comp_id": 4347, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4347_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C2C=CC=CC2=C1", "label": -1}, "7048": {"pro_comp_id": 4348, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4348_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C2N=CSC2=C1", "label": -1}, "7049": {"pro_comp_id": 4349, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4349_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=CC2=C1C=CS2", "label": -1}, "7050": {"pro_comp_id": 4350, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4350_protac.mol2", "smiles": "CN(CCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(C)(C)C)C1=CC=C2SC=CC2=C1", "label": -1}, "7051": {"pro_comp_id": 4351, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4351_protac.mol2", "smiles": "CN(CCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(C)(C)C)C1=CC=C2SC=NC2=C1", "label": -1}, "7052": {"pro_comp_id": 4351, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4351_protac.mol2", "smiles": "CN(CCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(C)(C)C)C1=CC=C2SC=NC2=C1", "label": -1}, "7053": {"pro_comp_id": 4352, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4352_protac.mol2", "smiles": "CN(CCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(C)(C)C)C1=CC=C2OC=CC2=C1", "label": -1}, "7054": {"pro_comp_id": 4353, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4353_protac.mol2", "smiles": "CN(CCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(C)(C)C)C1=CC=C2C=CC=CC2=C1", "label": -1}, "7055": {"pro_comp_id": 4353, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4353_protac.mol2", "smiles": "CN(CCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(C)(C)C)C1=CC=C2C=CC=CC2=C1", "label": -1}, "7056": {"pro_comp_id": 4354, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4354_protac.mol2", "smiles": "CC(C)(C)[C@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(=O)N1CCC[C@H]1C(=O)N(CCCCCCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C1=CC=C(C2=NC=CS2)C=C1", "label": -1}, "7057": {"pro_comp_id": 4355, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4355_protac.mol2", "smiles": "CN(CCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(C)(C)C)C1=CC=C(C2=NC=CS2)C=C1", "label": -1}, "7058": {"pro_comp_id": 4355, "tar_path": "STAT6_P42226.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT6_P42226_467_lig_smina_out.mol2", "protac_path": "4355_protac.mol2", "smiles": "CN(CCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(C)(C)C)C1=CC=C(C2=NC=CS2)C=C1", "label": -1}, "7059": {"pro_comp_id": 4355, "tar_path": "STAT5_P42229.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT5_P42229_467_lig_smina_out.mol2", "protac_path": "4355_protac.mol2", "smiles": "CN(CCCC#CC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1=CC2=CC(C(F)(F)P(=O)(O)O)=CC=C2S1)C(C)(C)C)C1=CC=C(C2=NC=CS2)C=C1", "label": -1}, "7061": {"pro_comp_id": 4356, "tar_path": "CA2_P00918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CA2_P00918_468_lig_smina_out.mol2", "protac_path": "4356_protac.mol2", "smiles": "NS(=O)(=O)C1=CC=C(C(=O)NCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "7062": {"pro_comp_id": 4357, "tar_path": "CA2_P00918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CA2_P00918_468_lig_smina_out.mol2", "protac_path": "4357_protac.mol2", "smiles": "NS(=O)(=O)C1=CC=C(C(=O)NCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "7063": {"pro_comp_id": 4358, "tar_path": "CA2_P00918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CA2_P00918_468_lig_smina_out.mol2", "protac_path": "4358_protac.mol2", "smiles": "NS(=O)(=O)C1=CC=C(C(=O)NCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "7064": {"pro_comp_id": 4359, "tar_path": "CA2_P00918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CA2_P00918_468_lig_smina_out.mol2", "protac_path": "4359_protac.mol2", "smiles": "NS(=O)(=O)C1=CC=C(C(=O)NCCCOCCCCOCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "7065": {"pro_comp_id": 4360, "tar_path": "CA2_P00918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CA2_P00918_468_lig_smina_out.mol2", "protac_path": "4360_protac.mol2", "smiles": "NS(=O)(=O)C1=CC=C(C(=O)NCCCOCCOCCOCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "7066": {"pro_comp_id": 4361, "tar_path": "CA2_P00918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CA2_P00918_468_lig_smina_out.mol2", "protac_path": "4361_protac.mol2", "smiles": "NS(=O)(=O)C1=CC=C(C(=O)NCCCCCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "7067": {"pro_comp_id": 4362, "tar_path": "CA2_P00918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CA2_P00918_469_lig_smina_out.mol2", "protac_path": "4362_protac.mol2", "smiles": "CS(=O)(=O)C1=CC=C(C(=O)NCCCOCCCCOCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "7068": {"pro_comp_id": 4363, "tar_path": "CA2_P00918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CA2_P00918_469_lig_smina_out.mol2", "protac_path": "4363_protac.mol2", "smiles": "CS(=O)(=O)C1=CC=C(C(=O)NCCCOCCOCCOCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "7069": {"pro_comp_id": 4364, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_471_lig_smina_out.mol2", "protac_path": "4364_protac.mol2", "smiles": "CC(C)(C)/C=C(\\C#N)C(=O)NC1=CC=CC(OC2=NC(NC3=CC=C(N4CCN(C(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC3=C2OC=C3)=C1", "label": -1}, "7070": {"pro_comp_id": 4365, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_471_lig_smina_out.mol2", "protac_path": "4365_protac.mol2", "smiles": "CC(C)(C)/C=C(\\C#N)C(=O)NC1=CC=CC(OC2=NC(NC3=CC=C(N4CCN(C(=O)CCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC3=C2OC=C3)=C1", "label": -1}, "7071": {"pro_comp_id": 4366, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_471_lig_smina_out.mol2", "protac_path": "4366_protac.mol2", "smiles": "CC(C)(C)/C=C(\\C#N)C(=O)NC1=CC=CC(OC2=NC(NC3=CC=C(N4CCN(C(=O)CCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC3=C2OC=C3)=C1", "label": -1}, "7072": {"pro_comp_id": 4367, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BTK_Q06187_471_lig_smina_out.mol2", "protac_path": "4367_protac.mol2", "smiles": "CC(C)(C)/C=C(\\C#N)C(=O)NC1=CC=CC(OC2=NC(NC3=CC=C(N4CCN(C(=O)CCOCCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=NC3=C2OC=C3)=C1", "label": -1}, "7073": {"pro_comp_id": 4368, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4368_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7074": {"pro_comp_id": 4369, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4369_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7075": {"pro_comp_id": 4370, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4370_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7076": {"pro_comp_id": 4371, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4371_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7077": {"pro_comp_id": 4372, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4372_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7078": {"pro_comp_id": 4373, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4373_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7079": {"pro_comp_id": 4374, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4374_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7080": {"pro_comp_id": 4375, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4375_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7081": {"pro_comp_id": 4376, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4376_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7082": {"pro_comp_id": 4377, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4377_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7083": {"pro_comp_id": 4378, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4378_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7084": {"pro_comp_id": 4379, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4379_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7085": {"pro_comp_id": 4380, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4380_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7086": {"pro_comp_id": 4381, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4381_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7087": {"pro_comp_id": 4382, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4382_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7088": {"pro_comp_id": 4383, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4383_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7089": {"pro_comp_id": 4384, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4384_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCCCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7090": {"pro_comp_id": 4385, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4385_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCCCCCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7091": {"pro_comp_id": 4386, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4386_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCC(=O)NC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7092": {"pro_comp_id": 4387, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4387_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C5)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7093": {"pro_comp_id": 4388, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4388_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCC(=O)NC5=CC=C6CN(C7CCC(=O)NC7=O)C(=O)C6=C5)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7094": {"pro_comp_id": 4389, "tar_path": "AXL_P30530.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AXL_P30530_472_lig_smina_out.mol2", "protac_path": "4389_protac.mol2", "smiles": "CCC1=CC=C2C(=C1)C(=O)C(C(=O)NC1=CC=C(OC3=NC=NC4=CC(OCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6)=C(OC)C=C34)C(F)=C1)=C(C)N2C", "label": -1}, "7095": {"pro_comp_id": 4390, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4390_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3CCC(N4C=C(C5=CN=C(N)C(O[C@H](C)C6=C(Cl)C=CC(F)=C6Cl)=C5)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7096": {"pro_comp_id": 4391, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4391_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCN3CCC(N4C=C(C5=CN=C(N)C(O[C@H](C)C6=C(Cl)C=CC(F)=C6Cl)=C5)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7098": {"pro_comp_id": 4393, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4393_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CN(C(=O)CCCCCN4CCC(N5C=C(C6=CN=C(N)C(O[C@H](C)C7=C(Cl)C=CC(F)=C7Cl)=C6)C=N5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7099": {"pro_comp_id": 4394, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4394_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CN(C(=O)CCCCCCCN4CCC(N5C=C(C6=CN=C(N)C(O[C@H](C)C7=C(Cl)C=CC(F)=C7Cl)=C6)C=N5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7100": {"pro_comp_id": 4395, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4395_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CN(CCCCCCCCN4CCC(N5C=C(C6=CN=C(N)C(O[C@H](C)C7=C(Cl)C=CC(F)=C7Cl)=C6)C=N5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7101": {"pro_comp_id": 4396, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4396_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3CN(CCOCCOCCN4CCC(N5C=C(C6=CN=C(N)C(O[C@H](C)C7=C(Cl)C=CC(F)=C7Cl)=C6)C=N5)CC4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7102": {"pro_comp_id": 4397, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4397_protac.mol2", "smiles": "C[C@H](OC1=CC(C2=CN(C3CCN(C(=O)CCCCN4CC(CNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7103": {"pro_comp_id": 4398, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4398_protac.mol2", "smiles": "C[C@H](OC1=CC(C2=CN(C3CCN(C(=O)CCCCCN4CC(CNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7104": {"pro_comp_id": 4399, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4399_protac.mol2", "smiles": "C[C@H](OC1=CC(C2=CN(C3CCN(C(=O)CCCCCCCN4CC(CNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7105": {"pro_comp_id": 4400, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4400_protac.mol2", "smiles": "C[C@H](OC1=CC(C2=CN(C3CCN(C(=O)CCCCCCN4CC(CNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7106": {"pro_comp_id": 4401, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4401_protac.mol2", "smiles": "C[C@@H](OC1=CC(C2=CN(C3CCN(C(=O)CCCCCCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7107": {"pro_comp_id": 4402, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4402_protac.mol2", "smiles": "C[C@@H](OC1=CC(C2=CN(C3CCN(C(=O)COCCOCCOCCOC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7108": {"pro_comp_id": 4403, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4403_protac.mol2", "smiles": "C[C@@H](OC1=CC(C2=CN(C3CCN(CCOCCOCCN4CC(CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7109": {"pro_comp_id": 4404, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4404_protac.mol2", "smiles": "C[C@@H](OC1=CC(C2=CN(C3CCN(CCCCC(=O)N4CC(CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7110": {"pro_comp_id": 4405, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4405_protac.mol2", "smiles": "C[C@@H](OC1=CC(C2=CN(C3CCN(CCCCCC(=O)N4CC(CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7111": {"pro_comp_id": 4406, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4406_protac.mol2", "smiles": "C[C@@H](OC1=CC(C2=CN(C3CCN(CCCCCCC(=O)N4CC(CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7112": {"pro_comp_id": 4407, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4407_protac.mol2", "smiles": "C[C@@H](OC1=CC(C2=CN(C3CCN(CCCCCCCC(=O)N4CC(CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7113": {"pro_comp_id": 4408, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4408_protac.mol2", "smiles": "C[C@@H](OC1=CC(C2=CN(C3CCN(CCCCCCN4CC(CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7114": {"pro_comp_id": 4409, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4409_protac.mol2", "smiles": "C[C@@H](OC1=CC(C2=CN(C3CCN(CCCCCCCN4CC(CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7115": {"pro_comp_id": 4410, "tar_path": "c-Met_P08581.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "c-Met_P08581_446_lig_smina_out.mol2", "protac_path": "4410_protac.mol2", "smiles": "C[C@@H](OC1=CC(C2=CN(C3CCN(CCCCCCCCN4CC(CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)N=C2)=CN=C1N)C1=C(Cl)C=CC(F)=C1Cl", "label": -1}, "7116": {"pro_comp_id": 4411, "tar_path": "NQO1_P15559.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NQO1_P15559_473_lig_smina_out.mol2", "protac_path": "4411_protac.mol2", "smiles": "O=C(CCCCCOC1=CC=C(/C=C/C(=O)C2=C(O)C3=CC=CC=C3C(=O)O2)C=C1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7117": {"pro_comp_id": 4412, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4412_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7118": {"pro_comp_id": 4412, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4412_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7119": {"pro_comp_id": 4413, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4413_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7120": {"pro_comp_id": 4413, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4413_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7121": {"pro_comp_id": 4414, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4414_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7122": {"pro_comp_id": 4414, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4414_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7123": {"pro_comp_id": 4415, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4415_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7124": {"pro_comp_id": 4415, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4415_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7125": {"pro_comp_id": 4416, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4416_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7126": {"pro_comp_id": 4416, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4416_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7127": {"pro_comp_id": 4417, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4417_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7128": {"pro_comp_id": 4417, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4417_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7129": {"pro_comp_id": 4418, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4418_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7130": {"pro_comp_id": 4418, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4418_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7131": {"pro_comp_id": 4419, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4419_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7132": {"pro_comp_id": 4419, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4419_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NCC3=CN(CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)N=N3)=C2)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7133": {"pro_comp_id": 4420, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4420_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4F)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7134": {"pro_comp_id": 4420, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4420_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4F)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7135": {"pro_comp_id": 4421, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4421_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4F)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7136": {"pro_comp_id": 4421, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4421_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4F)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7137": {"pro_comp_id": 4422, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4422_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4F)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7138": {"pro_comp_id": 4422, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4422_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4F)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7139": {"pro_comp_id": 4423, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4423_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4F)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7140": {"pro_comp_id": 4423, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4423_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4F)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7141": {"pro_comp_id": 4424, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4424_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7142": {"pro_comp_id": 4424, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4424_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7143": {"pro_comp_id": 4425, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4425_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7144": {"pro_comp_id": 4425, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4425_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7145": {"pro_comp_id": 4426, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4426_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7146": {"pro_comp_id": 4426, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4426_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7147": {"pro_comp_id": 4427, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4427_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7148": {"pro_comp_id": 4427, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4427_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCOCCN3C=C(CNC4=CC=CC(CC5=C(C)C6=CC=C(OC7=NC=CC=N7)C=C6OC5=O)=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7149": {"pro_comp_id": 4428, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4428_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NC(=O)CCCNC(=O)CCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7150": {"pro_comp_id": 4428, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4428_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NC(=O)CCCNC(=O)CCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7151": {"pro_comp_id": 4429, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4429_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NC(=O)CCCCNC(=O)CCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7152": {"pro_comp_id": 4429, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4429_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NC(=O)CCCCNC(=O)CCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7153": {"pro_comp_id": 4430, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4430_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NC(=O)CCCCCNC(=O)CCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7154": {"pro_comp_id": 4430, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4430_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NC(=O)CCCCCNC(=O)CCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7155": {"pro_comp_id": 4431, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4431_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NC(=O)CCCCCCNC(=O)CCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7156": {"pro_comp_id": 4431, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4431_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NC(=O)CCCCCCNC(=O)CCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7157": {"pro_comp_id": 4432, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4432_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NC(=O)CCCCCCCNC(=O)CCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7158": {"pro_comp_id": 4432, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4432_protac.mol2", "smiles": "CC1=C(CC2=CC=CC(NC(=O)CCCCCCCNC(=O)CCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C2F)C(=O)OC2=CC(OC3=NC=CC=N3)=CC=C12", "label": -1}, "7159": {"pro_comp_id": 4433, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4433_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7160": {"pro_comp_id": 4433, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4433_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7161": {"pro_comp_id": 4434, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4434_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7162": {"pro_comp_id": 4434, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4434_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7163": {"pro_comp_id": 4435, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4435_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7164": {"pro_comp_id": 4435, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4435_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7165": {"pro_comp_id": 4436, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4436_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7166": {"pro_comp_id": 4436, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4436_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7167": {"pro_comp_id": 4437, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4437_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7168": {"pro_comp_id": 4437, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4437_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3F)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7169": {"pro_comp_id": 4438, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4438_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7170": {"pro_comp_id": 4438, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4438_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7171": {"pro_comp_id": 4439, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4439_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7172": {"pro_comp_id": 4439, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4439_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7173": {"pro_comp_id": 4440, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4440_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCCCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7174": {"pro_comp_id": 4440, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4440_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCCCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7175": {"pro_comp_id": 4441, "tar_path": "MEK1_Q02750.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK1_Q02750_474_lig_smina_out.mol2", "protac_path": "4441_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCCCCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7176": {"pro_comp_id": 4441, "tar_path": "MEK2_P36507.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MEK2_P36507_474_lig_smina_out.mol2", "protac_path": "4441_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCCCCCCCCC(=O)NC3=CC=CC(CC4=C(C)C5=CC=C(OC6=NC=CC=N6)C=C5OC4=O)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7177": {"pro_comp_id": 4442, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "4442_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C(=O)CCCCC(=O)N(CCS)CC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "7178": {"pro_comp_id": 4443, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "4443_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C(=O)CCCCCCC(=O)N(CCS)CC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "7179": {"pro_comp_id": 4444, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "4444_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C(=O)CCCCCCCCC(=O)N(CCS)CC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "7180": {"pro_comp_id": 4445, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "4445_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C(=O)CCCCCCCCCCC(=O)N(CCS)CC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "7181": {"pro_comp_id": 4446, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "4446_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C(=O)CCC(=O)N(CCS)CC(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "7182": {"pro_comp_id": 4447, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "4447_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C(=O)CCCCC(=O)N(CCS)CC(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "7183": {"pro_comp_id": 4448, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "4448_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C(=O)CCCCCCC(=O)N(CCS)CC(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "7184": {"pro_comp_id": 4449, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "4449_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C(=O)CCCCCCCCC(=O)N(CCS)CC(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "7185": {"pro_comp_id": 4450, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "4450_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C(=O)CCCCCCCCCCC(=O)N(CCS)CC(=O)NCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "7186": {"pro_comp_id": 4451, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_475_lig_smina_out.mol2", "protac_path": "4451_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(=O)N(C3=CC=C(C(=O)NCCCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3C(C)C)C3=CC(C4=CC=CC=C4Cl)=C(Cl)C=C23)[C@@H](C)C1", "label": -1}, "7187": {"pro_comp_id": 4452, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_475_lig_smina_out.mol2", "protac_path": "4452_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(=O)N(C3=CC=C(C(=O)NCCCCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3C(C)C)C3=CC(C4=CC=CC=C4Cl)=C(Cl)C=C23)[C@@H](C)C1", "label": -1}, "7188": {"pro_comp_id": 4453, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_475_lig_smina_out.mol2", "protac_path": "4453_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(=O)N(C3=CC=C(C(=O)NCCCCCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3C(C)C)C3=CC(C4=CC=CC=C4Cl)=C(Cl)C=C23)[C@@H](C)C1", "label": -1}, "7189": {"pro_comp_id": 4454, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_475_lig_smina_out.mol2", "protac_path": "4454_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(=O)N(C3=CC=C(C(=O)NCCCCCCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3C(C)C)C3=CC(C4=CC=CC=C4Cl)=C(Cl)C=C23)[C@@H](C)C1", "label": -1}, "7190": {"pro_comp_id": 4455, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_475_lig_smina_out.mol2", "protac_path": "4455_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(=O)N(C3=CC=C(C(=O)NCCCCCCCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)C=C3C(C)C)C3=CC(C4=CC=CC=C4Cl)=C(Cl)C=C23)[C@@H](C)C1", "label": -1}, "7191": {"pro_comp_id": 4456, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_475_lig_smina_out.mol2", "protac_path": "4456_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(=O)N(C3=CC=C(C(=O)NCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3C(C)C)C3=CC(C4=CC=CC=C4Cl)=C(Cl)C=C23)[C@@H](C)C1", "label": -1}, "7192": {"pro_comp_id": 4457, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_475_lig_smina_out.mol2", "protac_path": "4457_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(=O)N(C3=CC=C(C(=O)NCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3C(C)C)C3=CC(C4=CC=CC=C4Cl)=C(Cl)C=C23)[C@@H](C)C1", "label": -1}, "7193": {"pro_comp_id": 4458, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_475_lig_smina_out.mol2", "protac_path": "4458_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(=O)N(C3=CC=C(C(=O)NCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3C(C)C)C3=CC(C4=CC=CC=C4Cl)=C(Cl)C=C23)[C@@H](C)C1", "label": -1}, "7194": {"pro_comp_id": 4459, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_475_lig_smina_out.mol2", "protac_path": "4459_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(=O)N(C3=CC=C(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3C(C)C)C3=CC(C4=CC=CC=C4Cl)=C(Cl)C=C23)[C@@H](C)C1", "label": -1}, "7195": {"pro_comp_id": 4460, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_475_lig_smina_out.mol2", "protac_path": "4460_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(=O)N(C3=CC=C(C(=O)NCC4=CN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)N=N4)C=C3C(C)C)C3=CC(C4=CC=CC=C4Cl)=C(Cl)C=C23)[C@@H](C)C1", "label": -1}, "7196": {"pro_comp_id": 4461, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KRAS_G12C_P01116_475_lig_smina_out.mol2", "protac_path": "4461_protac.mol2", "smiles": "C=CC(=O)N1CCN(C2=NC(=O)N(C3=CC=C(C(=O)NCCCN4CCN(CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3C(C)C)C3=CC(C4=CC=CC=C4Cl)=C(Cl)C=C23)[C@@H](C)C1", "label": -1}, "7197": {"pro_comp_id": 4462, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_476_lig_smina_out.mol2", "protac_path": "4462_protac.mol2", "smiles": "CNC(=O)C(CCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NC(=O)C1=CC=C(C2=CN(C)C(=O)C(C)=C2)C=C1OC(C)C", "label": -1}, "7198": {"pro_comp_id": 4463, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_476_lig_smina_out.mol2", "protac_path": "4463_protac.mol2", "smiles": "CNC(=O)[C@H](CNC(=O)C1=CC=C(C2=CN(C)C(=O)C(C)=C2)C=C1OC(C)C)NC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7199": {"pro_comp_id": 4464, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_476_lig_smina_out.mol2", "protac_path": "4464_protac.mol2", "smiles": "CNC(=O)[C@@H](CC1=CC=C(CNC(=O)C2=CC=C(C3=CN(C)C(=O)C(C)=C3)C=C2OC(C)C)C=C1)NC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7200": {"pro_comp_id": 4465, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_476_lig_smina_out.mol2", "protac_path": "4465_protac.mol2", "smiles": "CNC(=O)CN(CCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)C1=CC=C(C2=CN(C)C(=O)C(C)=C2)C=C1OC(C)C", "label": -1}, "7201": {"pro_comp_id": 4466, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_476_lig_smina_out.mol2", "protac_path": "4466_protac.mol2", "smiles": "CNC(=O)C(CCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NC(=O)C1=CC2=CC(C3=CN(C)C(=O)C(C)=C3)=CC(C)=C2O1", "label": -1}, "7202": {"pro_comp_id": 4467, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_476_lig_smina_out.mol2", "protac_path": "4467_protac.mol2", "smiles": "CNC(=O)C(CCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NC(=O)C1=CC(C2=CN(C)C(=O)C(C)=C2)=CC=N1", "label": -1}, "7203": {"pro_comp_id": 4468, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_476_lig_smina_out.mol2", "protac_path": "4468_protac.mol2", "smiles": "CNC(=O)C(CCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NC(=O)C1=C(C2=CN(C)C(=O)C(C)=C2)C=CS1", "label": -1}, "7204": {"pro_comp_id": 4469, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_476_lig_smina_out.mol2", "protac_path": "4469_protac.mol2", "smiles": "CNC(=O)C(CCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NC(=O)C1=CC=C(C2=CN(C)C(=O)C=C2)C=C1OC(C)C", "label": -1}, "7205": {"pro_comp_id": 4470, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_476_lig_smina_out.mol2", "protac_path": "4470_protac.mol2", "smiles": "CNC(=O)C(CCCCCNC(=O)COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NC(=O)C1=CC=C(C2=CC=C3C(=C2)CCC(=O)N3C)C=C1OC(C)C", "label": -1}, "7206": {"pro_comp_id": 4471, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4471_protac.mol2", "smiles": "COC(=O)[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CC=C(C(=O)N3CCN(CCCCCCCN[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)N[C@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N1C(=O)CCl", "label": -1}, "7207": {"pro_comp_id": 4472, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4472_protac.mol2", "smiles": "COC(=O)[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCN[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)N[C@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N1C(=O)CCl", "label": -1}, "7208": {"pro_comp_id": 4473, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4473_protac.mol2", "smiles": "COC(=O)[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCCCN[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)N[C@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N1C(=O)CCl", "label": -1}, "7209": {"pro_comp_id": 4474, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4474_protac.mol2", "smiles": "COC(=O)[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCCCCN[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)N[C@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N1C(=O)CCl", "label": -1}, "7210": {"pro_comp_id": 4475, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4475_protac.mol2", "smiles": "COC(=O)[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCCCCCN[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)N[C@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N1C(=O)CCl", "label": -1}, "7211": {"pro_comp_id": 4476, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "4476_protac.mol2", "smiles": "COC(=O)[C@@H]1CC2=C([NH]C3=CC=CC=C23)[C@@H](C2=CC=C(C(=O)N3CCN(CCCCCCCCCCCCCCN[C@@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)N[C@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)N1C(=O)CCl", "label": -1}, "7212": {"pro_comp_id": 4477, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4477_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCC(=O)NC4=CC=C(C(=O)NC5=CC=CC(NC6=CC(C7=C[NH]C8=CC=CC=C78)=NC=N6)=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "7213": {"pro_comp_id": 4478, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4478_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCC(=O)NC4=CC=C(C(=O)NC5=CC=CC(NC6=CC(C7=C[NH]C8=CC=CC=C78)=NC=N6)=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "7214": {"pro_comp_id": 4479, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4479_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC(NC3=CC(C4=C[NH]C5=CC=CC=C45)=NC=N3)=C2)C=C1", "label": -1}, "7215": {"pro_comp_id": 4480, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4480_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCC(=O)NC1=CC=CC(NC2=CC(C3=C[NH]C4=CC=CC=C34)=NC=N2)=C1", "label": -1}, "7216": {"pro_comp_id": 4481, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4481_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCC(=O)NC1=CC=CC(NC2=CC(C3=C[NH]C4=CC=CC=C34)=NC=N2)=C1", "label": -1}, "7217": {"pro_comp_id": 4482, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4482_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCC(=O)NC1=CC=CC(NC2=CC(C3=C[NH]C4=CC=CC=C34)=NC=N2)=C1", "label": -1}, "7218": {"pro_comp_id": 4483, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4483_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCOCCC(=O)NC1=CC=CC(NC2=CC(C3=C[NH]C4=CC=CC=C34)=NC=N2)=C1", "label": -1}, "7219": {"pro_comp_id": 4484, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4484_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(C#CCCCC(=O)NC4=CC=CC(NC5=CC(C6=C[NH]C7=CC=CC=C67)=NC=N5)=C4)=C3C2=O)C(=O)N1", "label": -1}, "7220": {"pro_comp_id": 4485, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4485_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(C#CCCCCCC(=O)NC4=CC=CC(NC5=CC(C6=C[NH]C7=CC=CC=C67)=NC=N5)=C4)=C3C2=O)C(=O)N1", "label": -1}, "7221": {"pro_comp_id": 4486, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4486_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CC(=O)NC3=CC=C(C(=O)NC4=CC=CC(NC5=CC(C6=C[NH]C7=CC=CC=C67)=NC=N5)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7222": {"pro_comp_id": 4487, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4487_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NC3=CC=C(C(=O)NC4=CC=CC(NC5=CC(C6=C[NH]C7=CC=CC=C67)=NC=N5)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7223": {"pro_comp_id": 4488, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4488_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC(NC5=CC(C6=C[NH]C7=CC=CC=C67)=NC=N5)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7224": {"pro_comp_id": 4489, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4489_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC(NC5=CC(C6=C[NH]C7=CC=CC=C67)=NC=N5)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7225": {"pro_comp_id": 4490, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4490_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC3=CC=C(C(=O)NC4=CC=CC(NC5=CC(C6=C[NH]C7=CC=CC=C67)=NC=N5)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7226": {"pro_comp_id": 4491, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4491_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C(=O)NCCCCCNC(=O)C3=CC=C(C(=O)NC4=CC=CC(NC5=CC(C6=C[NH]C7=CC=CC=C67)=NC=N5)=C4)C=C3)N=CS2)C=C1)C(C)(C)C", "label": -1}, "7227": {"pro_comp_id": 4492, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4492_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)SCCCCCNC(=O)NC1=CC=C(C(=O)NC2=CC=CC(NC3=CC(C4=C[NH]C5=CC=CC=C45)=NC=N3)=C2)C=C1", "label": -1}, "7228": {"pro_comp_id": 4493, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4493_protac.mol2", "smiles": "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1OCCCCCNC(=O)C1=CC=C(C(=O)NC2=CC=CC(NC3=CC(C4=C[NH]C5=CC=CC=C45)=NC=N3)=C2)C=C1)C(C)(C)C", "label": -1}, "7229": {"pro_comp_id": 4494, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4494_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)C3=CC=C(C(=O)NC4=CC=CC(NC5=CC(C6=C[NH]C7=CC=CC=C67)=NC=N5)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7230": {"pro_comp_id": 4495, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4495_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)C3=CC=C(C(=O)NC4=CC=CC(NC5=CC(C6=C[NH]C7=CC=CC=C67)=NC=N5)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7231": {"pro_comp_id": 4496, "tar_path": "PIP4K2C_Q8TBX8.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIP4K2C_Q8TBX8_254_lig_smina_out.mol2", "protac_path": "4496_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)C3=CC=C(C(=O)NC4=CC=CC(NC5=CC(C6=C[NH]C7=CC=CC=C67)=NC=N5)=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7232": {"pro_comp_id": 4497, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4497_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCC(=O)NCC1=CC=C(CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7233": {"pro_comp_id": 4498, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4498_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCC(=O)NCCNC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7234": {"pro_comp_id": 4499, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4499_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCC(=O)NCCOC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7235": {"pro_comp_id": 4500, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4500_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)C1=CC=C(NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7236": {"pro_comp_id": 4501, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4501_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCNC(=O)C1=CC=C(COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7237": {"pro_comp_id": 4502, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4502_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)C1=CC=C(COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7238": {"pro_comp_id": 4503, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4503_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCNC(=O)C1=CC=C(COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7239": {"pro_comp_id": 4504, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4504_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCNC(=O)C1=CC=C(COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7240": {"pro_comp_id": 4505, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4505_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCNC(=O)C1=CC=C(COC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7241": {"pro_comp_id": 4506, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4506_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC(=O)C1=CC=C(COC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7242": {"pro_comp_id": 4507, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4507_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCN3CCN(S(=O)(=O)C4=CC=C(NC(=O)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7243": {"pro_comp_id": 4508, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4508_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3CCN(S(=O)(=O)C4=CC=C(NC(=O)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7244": {"pro_comp_id": 4509, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4509_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCN3CCN(S(=O)(=O)C4=CC=C(NC(=O)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7245": {"pro_comp_id": 4510, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4510_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3CCN(S(=O)(=O)C4=CC=C(NC(=O)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7246": {"pro_comp_id": 4511, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4511_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCN3CCN(S(=O)(=O)C4=CC=C(NC(=O)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7247": {"pro_comp_id": 4512, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4512_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCN3CCN(S(=O)(=O)C4=CC=C(NC(=O)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7248": {"pro_comp_id": 4513, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4513_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCN3CCN(S(=O)(=O)C4=CC=C(NC(=O)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7249": {"pro_comp_id": 4514, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4514_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCN3CCN(S(=O)(=O)C4=CC=C(NC(=O)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7250": {"pro_comp_id": 4515, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4515_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCN3CCN(S(=O)(=O)C4=CC=C(NC(=O)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7251": {"pro_comp_id": 4516, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4516_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCN3CCN(S(=O)(=O)C4=CC=C(NC(=O)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7252": {"pro_comp_id": 4517, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4517_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCN3CCN(S(=O)(=O)C4=CC=C(NC(=O)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7253": {"pro_comp_id": 4518, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4518_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCN3C=C(CCN4CCN(S(=O)(=O)C5=CC=C(NC(=O)NCC6=CC=CN=C6)C=C5)CC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7254": {"pro_comp_id": 4519, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4519_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCN3C=C(CCN4CCN(S(=O)(=O)C5=CC=C(NC(=O)NCC6=CC=CN=C6)C=C5)CC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7255": {"pro_comp_id": 4520, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4520_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCN3C=C(CCN4CCN(S(=O)(=O)C5=CC=C(NC(=O)NCC6=CC=CN=C6)C=C5)CC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7256": {"pro_comp_id": 4521, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4521_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCN3C=C(CCN4CCN(S(=O)(=O)C5=CC=C(NC(=O)NCC6=CC=CN=C6)C=C5)CC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7257": {"pro_comp_id": 4522, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_477_lig_smina_out.mol2", "protac_path": "4522_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCN3C=C(CCN4CCN(S(=O)(=O)C5=CC=C(NC(=O)NCC6=CC=CN=C6)C=C5)CC4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7268": {"pro_comp_id": 4533, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_478_lig_smina_out.mol2", "protac_path": "4533_protac.mol2", "smiles": "COC(C)(C)CCC[C@@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](OCC(=O)NCCCCCOC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)CC5=C4)C(C)(C)C3CC[C@]12C", "label": -1}, "7269": {"pro_comp_id": 4534, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_478_lig_smina_out.mol2", "protac_path": "4534_protac.mol2", "smiles": "COC(C)(C)CCC[C@@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](OCC(=O)NCCCCCCCOC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)CC5=C4)C(C)(C)C3CC[C@]12C", "label": -1}, "7270": {"pro_comp_id": 4535, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_478_lig_smina_out.mol2", "protac_path": "4535_protac.mol2", "smiles": "COC(C)(C)CCC[C@@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](OCC(=O)NCCOCCOC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)CC5=C4)C(C)(C)C3CC[C@]12C", "label": -1}, "7271": {"pro_comp_id": 4536, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_478_lig_smina_out.mol2", "protac_path": "4536_protac.mol2", "smiles": "COC(C)(C)CCC[C@@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](OCC(=O)NCCOCCOCCOCCOC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)CC5=C4)C(C)(C)C3CC[C@]12C", "label": -1}, "7272": {"pro_comp_id": 4537, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_478_lig_smina_out.mol2", "protac_path": "4537_protac.mol2", "smiles": "COC(C)(C)CCC[C@@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](OCC(=O)N4CCC(CN5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)CC7=C6)CC5)CC4)C(C)(C)C3CC[C@]12C", "label": -1}, "7273": {"pro_comp_id": 4538, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MDM2_Q00987_478_lig_smina_out.mol2", "protac_path": "4538_protac.mol2", "smiles": "COC(C)(C)CCC[C@@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](OCC(=O)NCCCCCOC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C(C)(C)C3CC[C@]12C", "label": -1}, "7274": {"pro_comp_id": 4539, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MDM2_Q00987_478_lig_smina_out.mol2", "protac_path": "4539_protac.mol2", "smiles": "COC(C)(C)CCC[C@@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](OCC(=O)NCCCCCCCOC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C(C)(C)C3CC[C@]12C", "label": -1}, "7275": {"pro_comp_id": 4540, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MDM2_Q00987_478_lig_smina_out.mol2", "protac_path": "4540_protac.mol2", "smiles": "COC(C)(C)CCC[C@@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](OCC(=O)NCCOCCOC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C(C)(C)C3CC[C@]12C", "label": -1}, "7276": {"pro_comp_id": 4541, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MDM2_Q00987_478_lig_smina_out.mol2", "protac_path": "4541_protac.mol2", "smiles": "COC(C)(C)CCC[C@@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](OCC(=O)NCCOCCOCCOCCOC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C(C)(C)C3CC[C@]12C", "label": -1}, "7277": {"pro_comp_id": 4542, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MDM2_Q00987_478_lig_smina_out.mol2", "protac_path": "4542_protac.mol2", "smiles": "COC(C)(C)CCC[C@@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](OCC(=O)N4CCC(CN5CCN(C6=CC7=C(C=C6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)C(C)(C)C3CC[C@]12C", "label": -1}, "7278": {"pro_comp_id": 4543, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MDM2_Q00987_478_lig_smina_out.mol2", "protac_path": "4543_protac.mol2", "smiles": "COC(C)(C)CCCC(C)(O)C1CC[C@]2(C)C1[C@H](OCC(=O)N1CCC(CN3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)CC5=C4)CC3)CC1)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C", "label": -1}, "7279": {"pro_comp_id": 4544, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MDM2_Q00987_478_lig_smina_out.mol2", "protac_path": "4544_protac.mol2", "smiles": "COC(C)(C)CCCC(C)(O)C1CC[C@]2(C)C1[C@H](OCC(=O)NCCCCCOC1=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C1)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C", "label": -1}, "7280": {"pro_comp_id": 4545, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MDM2_Q00987_478_lig_smina_out.mol2", "protac_path": "4545_protac.mol2", "smiles": "COC(C)(C)CCCC(C)(O)C1CC[C@]2(C)C1[C@H](OCC(=O)N1CCC(CN3CCN(C4=CC5=C(C=C4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C", "label": -1}, "7281": {"pro_comp_id": 4546, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_479_lig_smina_out.mol2", "protac_path": "4546_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCNC(=O)[C@]1(CC2=CC=CC(NC3=NC=CS3)=N2)CC[C@@H](OC2=CC=CC(Cl)=C2F)CC1", "label": -1}, "7282": {"pro_comp_id": 4547, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_479_lig_smina_out.mol2", "protac_path": "4547_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCNC(=O)[C@]1(CC2=CC=CC(NC3=NC=CS3)=N2)CC[C@@H](OC2=CC=CC(Cl)=C2F)CC1", "label": -1}, "7283": {"pro_comp_id": 4548, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_479_lig_smina_out.mol2", "protac_path": "4548_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCOCCNC(=O)[C@]4(CC5=CC=CC(NC6=NC=CS6)=N5)CC[C@@H](OC5=CC=CC(Cl)=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "7284": {"pro_comp_id": 4549, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_479_lig_smina_out.mol2", "protac_path": "4549_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCOCCOCCNC(=O)[C@]4(CC5=CC=CC(NC6=NC=CS6)=N5)CC[C@@H](OC5=CC=CC(Cl)=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "7285": {"pro_comp_id": 4550, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_479_lig_smina_out.mol2", "protac_path": "4550_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCOCCOCCOCCNC(=O)[C@]4(CC5=CC=CC(NC6=NC=CS6)=N5)CC[C@@H](OC5=CC=CC(Cl)=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "7286": {"pro_comp_id": 4551, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_479_lig_smina_out.mol2", "protac_path": "4551_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCOCCOCCOCCOCCNC(=O)[C@]4(CC5=CC=CC(NC6=NC=CS6)=N5)CC[C@@H](OC5=CC=CC(Cl)=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "7287": {"pro_comp_id": 4552, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_479_lig_smina_out.mol2", "protac_path": "4552_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(OCCOCCNC(=O)[C@]4(CC5=CC=CC(NC6=NC=CS6)=N5)CC[C@@H](OC5=CC=CC(Cl)=C5F)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "7288": {"pro_comp_id": 4553, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_479_lig_smina_out.mol2", "protac_path": "4553_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(OCCOCCOCCNC(=O)[C@]4(CC5=CC=CC(NC6=NC=CS6)=N5)CC[C@@H](OC5=CC=CC(Cl)=C5F)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "7289": {"pro_comp_id": 4554, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_479_lig_smina_out.mol2", "protac_path": "4554_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(OCCOCCOCCOCCNC(=O)[C@]4(CC5=CC=CC(NC6=NC=CS6)=N5)CC[C@@H](OC5=CC=CC(Cl)=C5F)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "7290": {"pro_comp_id": 4555, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_479_lig_smina_out.mol2", "protac_path": "4555_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(OCCOCCOCCOCCOCCNC(=O)[C@]4(CC5=CC=CC(NC6=NC=CS6)=N5)CC[C@@H](OC5=CC=CC(Cl)=C5F)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "7291": {"pro_comp_id": 4556, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_480_lig_smina_out.mol2", "protac_path": "4556_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7292": {"pro_comp_id": 4556, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_480_lig_smina_out.mol2", "protac_path": "4556_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7293": {"pro_comp_id": 4556, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_480_lig_smina_out.mol2", "protac_path": "4556_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7294": {"pro_comp_id": 4557, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_481_lig_smina_out.mol2", "protac_path": "4557_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7295": {"pro_comp_id": 4557, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_481_lig_smina_out.mol2", "protac_path": "4557_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7296": {"pro_comp_id": 4557, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_481_lig_smina_out.mol2", "protac_path": "4557_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7297": {"pro_comp_id": 4558, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_480_lig_smina_out.mol2", "protac_path": "4558_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7298": {"pro_comp_id": 4558, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_480_lig_smina_out.mol2", "protac_path": "4558_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7299": {"pro_comp_id": 4558, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_480_lig_smina_out.mol2", "protac_path": "4558_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7300": {"pro_comp_id": 4559, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_481_lig_smina_out.mol2", "protac_path": "4559_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7301": {"pro_comp_id": 4559, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_481_lig_smina_out.mol2", "protac_path": "4559_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7302": {"pro_comp_id": 4559, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_481_lig_smina_out.mol2", "protac_path": "4559_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7303": {"pro_comp_id": 4560, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_480_lig_smina_out.mol2", "protac_path": "4560_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7304": {"pro_comp_id": 4560, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_480_lig_smina_out.mol2", "protac_path": "4560_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7305": {"pro_comp_id": 4560, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_480_lig_smina_out.mol2", "protac_path": "4560_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7306": {"pro_comp_id": 4561, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_481_lig_smina_out.mol2", "protac_path": "4561_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7307": {"pro_comp_id": 4561, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_481_lig_smina_out.mol2", "protac_path": "4561_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7308": {"pro_comp_id": 4561, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_481_lig_smina_out.mol2", "protac_path": "4561_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7309": {"pro_comp_id": 4562, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_480_lig_smina_out.mol2", "protac_path": "4562_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7310": {"pro_comp_id": 4562, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_480_lig_smina_out.mol2", "protac_path": "4562_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7311": {"pro_comp_id": 4562, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_480_lig_smina_out.mol2", "protac_path": "4562_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7312": {"pro_comp_id": 4563, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_481_lig_smina_out.mol2", "protac_path": "4563_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7313": {"pro_comp_id": 4563, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_481_lig_smina_out.mol2", "protac_path": "4563_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7314": {"pro_comp_id": 4563, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_481_lig_smina_out.mol2", "protac_path": "4563_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7315": {"pro_comp_id": 4564, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_480_lig_smina_out.mol2", "protac_path": "4564_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(CCCOC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7316": {"pro_comp_id": 4564, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_480_lig_smina_out.mol2", "protac_path": "4564_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(CCCOC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7317": {"pro_comp_id": 4564, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_480_lig_smina_out.mol2", "protac_path": "4564_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(CCCOC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7318": {"pro_comp_id": 4565, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_481_lig_smina_out.mol2", "protac_path": "4565_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(CCCOC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7319": {"pro_comp_id": 4565, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_481_lig_smina_out.mol2", "protac_path": "4565_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(CCCOC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7320": {"pro_comp_id": 4565, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_481_lig_smina_out.mol2", "protac_path": "4565_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C=C(CCCOC(=O)NCC4=CC=C(C(=O)NC5=CC=C(F)C=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7321": {"pro_comp_id": 4566, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_480_lig_smina_out.mol2", "protac_path": "4566_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7322": {"pro_comp_id": 4566, "tar_path": "HDAC2_Q92769.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC2_Q92769_480_lig_smina_out.mol2", "protac_path": "4566_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7323": {"pro_comp_id": 4566, "tar_path": "HDAC3_O15379.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC3_O15379_480_lig_smina_out.mol2", "protac_path": "4566_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCN3C=C(COC(=O)NCC4=CC=C(C(=O)NC5=CC=CC=C5N)C=C4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7327": {"pro_comp_id": 4568, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4568_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7328": {"pro_comp_id": 4569, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4569_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7329": {"pro_comp_id": 4570, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4570_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7330": {"pro_comp_id": 4571, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4571_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7331": {"pro_comp_id": 4572, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4572_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7332": {"pro_comp_id": 4573, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4573_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7333": {"pro_comp_id": 4574, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4574_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7334": {"pro_comp_id": 4575, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4575_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7335": {"pro_comp_id": 4576, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4576_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7336": {"pro_comp_id": 4577, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4577_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7337": {"pro_comp_id": 4577, "tar_path": "LDHB_P07195.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHB_P07195_482_lig_smina_out.mol2", "protac_path": "4577_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7338": {"pro_comp_id": 4578, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4578_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7339": {"pro_comp_id": 4579, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4579_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7340": {"pro_comp_id": 4580, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4580_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7341": {"pro_comp_id": 4581, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4581_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7342": {"pro_comp_id": 4582, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4582_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7343": {"pro_comp_id": 4583, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4583_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7344": {"pro_comp_id": 4584, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4584_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7345": {"pro_comp_id": 4585, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4585_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7346": {"pro_comp_id": 4586, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4586_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7347": {"pro_comp_id": 4587, "tar_path": "LDHA_P00338.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "LDHA_P00338_482_lig_smina_out.mol2", "protac_path": "4587_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCCC#CC3=CC=CC(C4=NN(C5=NC(C(=O)O)=CS5)C(CC5CC5)=C4CC4=CC=C(S(N)(=O)=O)C=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7348": {"pro_comp_id": 4588, "tar_path": "SMAD3_P84022.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMAD3_P84022_483_lig_smina_out.mol2", "protac_path": "4588_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCC(=O)NC(C3=CC=CN=C3)C3=CC4=CC=CC=C4O3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7349": {"pro_comp_id": 4589, "tar_path": "SMAD3_P84022.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMAD3_P84022_483_lig_smina_out.mol2", "protac_path": "4589_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NC(C3=CC=CN=C3)C3=CC4=CC=CC=C4O3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7350": {"pro_comp_id": 4590, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "4590_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(CC5CCN(C(=O)CCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "7351": {"pro_comp_id": 4591, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "4591_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(CC5CCN(C(=O)CCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "7352": {"pro_comp_id": 4592, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "4592_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(CC5CCN(C(=O)CCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "7353": {"pro_comp_id": 4593, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "4593_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(CC5CCN(C(=O)CCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "7354": {"pro_comp_id": 4594, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_485_lig_smina_out.mol2", "protac_path": "4594_protac.mol2", "smiles": "CC1(COC2=CC=C3C(=C2)N=CN3C2=CC=C3C=CC=C(N4CCC(N)CC4)C3=N2)CN(C(=O)CCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1", "label": -1}, "7355": {"pro_comp_id": 4595, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_485_lig_smina_out.mol2", "protac_path": "4595_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)N3CC(C)(COC4=CC=C5C(=C4)N=CN5C4=CC=C5C=CC=C(N6CCC(N)CC6)C5=N4)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7357": {"pro_comp_id": 4597, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "4597_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(CC5CCN(C(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "7359": {"pro_comp_id": 4599, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4599_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)OC1=CC=C3N=C(C4N=C(C(=O)NCCOCCOCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CS4)SC3=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7360": {"pro_comp_id": 4600, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4600_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCC4=CN(CCCOC5=CC=C(CN6C=CC7=CC=C(C(=O)NO)C=C76)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7361": {"pro_comp_id": 4601, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4601_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCC4=CN(CCCCOC5=CC=C(CN6C=CC7=CC=C(C(=O)NO)C=C76)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7362": {"pro_comp_id": 4602, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4602_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCC4=CN(CCCCCOC5=CC=C(CN6C=CC7=CC=C(C(=O)NO)C=C76)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7363": {"pro_comp_id": 4603, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4603_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCC4=CN(CCCCCCOC5=CC=C(CN6C=CC7=CC=C(C(=O)NO)C=C76)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7364": {"pro_comp_id": 4604, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4604_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCC4=CN(CCOCCOC5=CC=C(CN6C=CC7=CC=C(C(=O)NO)C=C76)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7365": {"pro_comp_id": 4605, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4605_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCC4=CN(CCOCCOCCOC5=CC=C(CN6C=CC7=CC=C(C(=O)NO)C=C76)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7366": {"pro_comp_id": 4606, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4606_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCC4=CN(CCOCCOCCOCCOC5=CC=C(CN6C=CC7=CC=C(C(=O)NO)C=C76)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7367": {"pro_comp_id": 4607, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4607_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCC4=CN(CCOCCOCCOCCOCCOC5=CC=C(CN6C=CC7=CC=C(C(=O)NO)C=C76)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7368": {"pro_comp_id": 4608, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4608_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCC4=CN(CCCCCOC5=CC=C(CN6C=CC7=CC=C(C(=O)NO)C=C76)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7369": {"pro_comp_id": 4609, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4609_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCC4=CN(CCOCCOC5=CC=C(CN6C=CC7=CC=C(C(=O)NO)C=C76)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7370": {"pro_comp_id": 4610, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4610_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCOC3=CC=C(CN4C=CC5=CC=C(C(=O)NO)C=C54)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7371": {"pro_comp_id": 4611, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4611_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCOC3=CC=C(CN4C=CC5=CC=C(C(=O)NO)C=C54)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7372": {"pro_comp_id": 4612, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4612_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C(CN4C=CC5=CC=C(C(=O)NO)C=C54)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7373": {"pro_comp_id": 4613, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4613_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCOC3=CC=C(CN4C=CC5=CC=C(C(=O)NO)C=C54)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7374": {"pro_comp_id": 4614, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4614_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOC3=CC=C(CN4C=CC5=CC=C(C(=O)NO)C=C54)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7375": {"pro_comp_id": 4615, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4615_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(CN4C=CC5=CC=C(C(=O)NO)C=C54)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7376": {"pro_comp_id": 4616, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4616_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC=C(CN4C=CC5=CC=C(C(=O)NO)C=C54)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7377": {"pro_comp_id": 4617, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_486_lig_smina_out.mol2", "protac_path": "4617_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC3=CC=C(CN4C=CC5=CC=C(C(=O)NO)C=C54)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7378": {"pro_comp_id": 4618, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_487_lig_smina_out.mol2", "protac_path": "4618_protac.mol2", "smiles": "CC(=O)O[C@@H]1C[C@@H](O)[C@@]23CO[C@H](OC(=O)CCC(=O)N4CC(CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6)C4)[C@]1(C)[C@H]2C[C@@H](O)[C@]1(C)[C@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=COC=C3)C[C@@H]3O[C@@]312", "label": -1}, "7379": {"pro_comp_id": 4619, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_487_lig_smina_out.mol2", "protac_path": "4619_protac.mol2", "smiles": "CC(=O)O[C@@H]1C[C@@H](O)[C@@]23CO[C@H](OC(=O)CC(=O)N4CC(CNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C4)[C@]1(C)[C@H]2C[C@@H](O)[C@]1(C)[C@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=COC=C3)C[C@@H]3O[C@@]312", "label": -1}, "7380": {"pro_comp_id": 4620, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_487_lig_smina_out.mol2", "protac_path": "4620_protac.mol2", "smiles": "CC(=O)O[C@@H]1C[C@@H](O)[C@@]23CO[C@H](OC(=O)CCC(=O)N4CC(CN5CC(CNC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C5)C4)[C@]1(C)[C@H]2C[C@@H](O)[C@]1(C)[C@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=COC=C3)C[C@@H]3O[C@@]312", "label": -1}, "7381": {"pro_comp_id": 4621, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_487_lig_smina_out.mol2", "protac_path": "4621_protac.mol2", "smiles": "CC(=O)O[C@@H]1C[C@@H](O)[C@@]23CO[C@H](OC(=O)CCC(=O)N4CCC(CNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C4)[C@]1(C)[C@H]2C[C@@H](O)[C@]1(C)[C@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=COC=C3)C[C@@H]3O[C@@]312", "label": -1}, "7382": {"pro_comp_id": 4622, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_487_lig_smina_out.mol2", "protac_path": "4622_protac.mol2", "smiles": "CC(=O)O[C@@H]1C[C@@H](O)[C@@]23CO[C@H](OC(=O)CCC(=O)N4CCC(CNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)[C@]1(C)[C@H]2C[C@@H](O)[C@]1(C)[C@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=COC=C3)C[C@@H]3O[C@@]312", "label": -1}, "7383": {"pro_comp_id": 4623, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "STAT3_P40763_487_lig_smina_out.mol2", "protac_path": "4623_protac.mol2", "smiles": "CC(=O)O[C@@H]1C[C@@H](O)[C@@]23CO[C@H](OC(=O)CCC(=O)NCCCCC4=CC=C5CN(C6CCC(=O)NC6=O)C(=O)C5=C4)[C@]1(C)[C@H]2C[C@@H](O)[C@]1(C)[C@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=COC=C3)C[C@@H]3O[C@@]312", "label": -1}, "7384": {"pro_comp_id": 4624, "tar_path": "PDGFR-beta_P09619.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PDGFRB_P09619_430_lig_smina_out.mol2", "protac_path": "4624_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)C3=CC(OC4=CC=C(NC(=O)NC5=CC=C(Cl)C(C(F)(F)F)=C5)C=C4)=CC=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7385": {"pro_comp_id": 4625, "tar_path": "PDGFR-beta_P09619.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PDGFRB_P09619_430_lig_smina_out.mol2", "protac_path": "4625_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCNC(=O)C4=CC(OC5=CC=C(NC(=O)NC6=CC=C(Cl)C(C(F)(F)F)=C6)C=C5)=CC=N4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "7386": {"pro_comp_id": 4626, "tar_path": "PDGFR-beta_P09619.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PDGFRB_P09619_430_lig_smina_out.mol2", "protac_path": "4626_protac.mol2", "smiles": "O=C(CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCNC(=O)C1=CC(OC2=CC=C(NC(=O)NC3=CC=C(Cl)C(C(F)(F)F)=C3)C=C2)=CC=N1", "label": -1}, "7387": {"pro_comp_id": 4627, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_488_lig_smina_out.mol2", "protac_path": "4627_protac.mol2", "smiles": "CC(C)N1C=C(C2=CC=NC(NC[C@H](C)NC(=O)CCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)C(C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1", "label": -1}, "7388": {"pro_comp_id": 4628, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_488_lig_smina_out.mol2", "protac_path": "4628_protac.mol2", "smiles": "CC(C)N1C=C(C2=CC=NC(NC[C@H](C)NC(=O)CCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)C(C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1", "label": -1}, "7389": {"pro_comp_id": 4629, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_488_lig_smina_out.mol2", "protac_path": "4629_protac.mol2", "smiles": "CC(C)N1C=C(C2=CC=NC(NC[C@H](C)NC(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)C(C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1", "label": -1}, "7390": {"pro_comp_id": 4630, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_488_lig_smina_out.mol2", "protac_path": "4630_protac.mol2", "smiles": "CC(C)N1C=C(C2=CC=NC(NC[C@H](C)NC(=O)CCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)C(C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1", "label": -1}, "7391": {"pro_comp_id": 4631, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_488_lig_smina_out.mol2", "protac_path": "4631_protac.mol2", "smiles": "CC(C)N1C=C(C2=CC=NC(NC[C@H](C)NC(=O)CCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)C(C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1", "label": -1}, "7392": {"pro_comp_id": 4632, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_488_lig_smina_out.mol2", "protac_path": "4632_protac.mol2", "smiles": "CC(C)N1C=C(C2=CC=NC(NC[C@H](C)NC(=O)CCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=N2)C(C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1", "label": -1}, "7396": {"pro_comp_id": 4636, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_488_lig_smina_out.mol2", "protac_path": "4636_protac.mol2", "smiles": "CC(C)N1C=C(C2=CC=NC(NC[C@H](C)NC(=O)CCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)=N2)C(C2=CC(Cl)=CC(NS(C)(=O)=O)=C2F)=N1", "label": -1}, "7397": {"pro_comp_id": 4637, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_488_lig_smina_out.mol2", "protac_path": "4637_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCC(=O)N[C@@H](C)CNC3=NC=CC(C4=CN(C(C)C)N=C4C4=CC(Cl)=CC(NS(C)(=O)=O)=C4F)=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7398": {"pro_comp_id": 4638, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_489_lig_smina_out.mol2", "protac_path": "4638_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "7399": {"pro_comp_id": 4639, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_489_lig_smina_out.mol2", "protac_path": "4639_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "7400": {"pro_comp_id": 4640, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_489_lig_smina_out.mol2", "protac_path": "4640_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OC(=O)CCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "7401": {"pro_comp_id": 4641, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_489_lig_smina_out.mol2", "protac_path": "4641_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "7402": {"pro_comp_id": 4642, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_489_lig_smina_out.mol2", "protac_path": "4642_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "7403": {"pro_comp_id": 4643, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_489_lig_smina_out.mol2", "protac_path": "4643_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "7404": {"pro_comp_id": 4644, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_489_lig_smina_out.mol2", "protac_path": "4644_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "7405": {"pro_comp_id": 4645, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_489_lig_smina_out.mol2", "protac_path": "4645_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "7406": {"pro_comp_id": 4646, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_489_lig_smina_out.mol2", "protac_path": "4646_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "7407": {"pro_comp_id": 4647, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_489_lig_smina_out.mol2", "protac_path": "4647_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "7408": {"pro_comp_id": 4648, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_489_lig_smina_out.mol2", "protac_path": "4648_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCOCCOCNC(=O)CCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "7409": {"pro_comp_id": 4649, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_489_lig_smina_out.mol2", "protac_path": "4649_protac.mol2", "smiles": "CC1=CC=C(C(CC(=O)O)C2=CC(OCCCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=C3C(=C2)N=NN3C)C=C1CN1C[C@@H](C)OC2=CC=CC=C2S1(=O)=O", "label": -1}, "7410": {"pro_comp_id": 4650, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_264_lig_smina_out.mol2", "protac_path": "4650_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)COCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "7411": {"pro_comp_id": 4650, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_264_lig_smina_out.mol2", "protac_path": "4650_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)COCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "7412": {"pro_comp_id": 4651, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_264_lig_smina_out.mol2", "protac_path": "4651_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)CCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "7413": {"pro_comp_id": 4651, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_264_lig_smina_out.mol2", "protac_path": "4651_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)CCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "7414": {"pro_comp_id": 4652, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_264_lig_smina_out.mol2", "protac_path": "4652_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)CCOCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "7415": {"pro_comp_id": 4652, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_264_lig_smina_out.mol2", "protac_path": "4652_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)CCOCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "7416": {"pro_comp_id": 4653, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_264_lig_smina_out.mol2", "protac_path": "4653_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)CCOCCOCCOCCOCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "7417": {"pro_comp_id": 4653, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_264_lig_smina_out.mol2", "protac_path": "4653_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)CCOCCOCCOCCOCCNC(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "7418": {"pro_comp_id": 4655, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_264_lig_smina_out.mol2", "protac_path": "4655_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)C2=CC=C3C(=C2)C(=O)OC32C3=CC=C(O)C=C3OC3=CC(O)=CC=C32)NC(=O)COCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "7419": {"pro_comp_id": 4655, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_264_lig_smina_out.mol2", "protac_path": "4655_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)C2=CC=C3C(=C2)C(=O)OC32C3=CC=C(O)C=C3OC3=CC(O)=CC=C32)NC(=O)COCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)NO", "label": -1}, "7420": {"pro_comp_id": 4656, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_490_lig_smina_out.mol2", "protac_path": "4656_protac.mol2", "smiles": "CC1=NC2=CC(NC(=O)CCOCCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC=C2N1CC1=CC=C(C(=O)NO)C=C1F", "label": -1}, "7421": {"pro_comp_id": 4656, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_490_lig_smina_out.mol2", "protac_path": "4656_protac.mol2", "smiles": "CC1=NC2=CC(NC(=O)CCOCCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC=C2N1CC1=CC=C(C(=O)NO)C=C1F", "label": -1}, "7422": {"pro_comp_id": 4657, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_490_lig_smina_out.mol2", "protac_path": "4657_protac.mol2", "smiles": "CC1=NC2=CC(NC(=O)CCOCCOCCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC=C2N1CC1=CC=C(C(=O)NO)C=C1F", "label": -1}, "7423": {"pro_comp_id": 4657, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_490_lig_smina_out.mol2", "protac_path": "4657_protac.mol2", "smiles": "CC1=NC2=CC(NC(=O)CCOCCOCCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC=C2N1CC1=CC=C(C(=O)NO)C=C1F", "label": -1}, "7424": {"pro_comp_id": 4658, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_490_lig_smina_out.mol2", "protac_path": "4658_protac.mol2", "smiles": "CC1=NC2=CC(NC(=O)CCOCCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC=C2N1CC1=CC=C(C(=O)NO)C=C1F", "label": -1}, "7425": {"pro_comp_id": 4658, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_490_lig_smina_out.mol2", "protac_path": "4658_protac.mol2", "smiles": "CC1=NC2=CC(NC(=O)CCOCCOCCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC=C2N1CC1=CC=C(C(=O)NO)C=C1F", "label": -1}, "7426": {"pro_comp_id": 4659, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_490_lig_smina_out.mol2", "protac_path": "4659_protac.mol2", "smiles": "CC1=NC2=CC(NC(=O)CCCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC=C2N1CC1=CC=C(C(=O)NO)C=C1F", "label": -1}, "7427": {"pro_comp_id": 4659, "tar_path": "HDAC1_Q13547.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC1_Q13547_490_lig_smina_out.mol2", "protac_path": "4659_protac.mol2", "smiles": "CC1=NC2=CC(NC(=O)CCCCCCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC=C2N1CC1=CC=C(C(=O)NO)C=C1F", "label": -1}, "7428": {"pro_comp_id": 4660, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4660_protac.mol2", "smiles": "COC1=CC2=C(N[C@H](C)C3=CC=CC=C3)N=C(C)N=C2C=C1OCC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7429": {"pro_comp_id": 4661, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4661_protac.mol2", "smiles": "COC1=CC2=C(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)N=C(C)N=C2C=C1OCC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7430": {"pro_comp_id": 4662, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4662_protac.mol2", "smiles": "COC1=CC2=C(N[C@H](C)C3=CC=CC=C3)N=C(C)N=C2C=C1OCCCCC(=O)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7431": {"pro_comp_id": 4663, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4663_protac.mol2", "smiles": "COC1=CC2=C(N[C@H](C)C3=CC=CC(C(F)(F)F)=C3)N=C(C)N=C2C=C1OCCCCC(=O)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7432": {"pro_comp_id": 4664, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4664_protac.mol2", "smiles": "COC1=CC2=C(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)N=C(C)N=C2C=C1OCCCCC(=O)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7433": {"pro_comp_id": 4665, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4665_protac.mol2", "smiles": "COC1=CC2=C(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)N=C(C)N=C2C=C1OC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7434": {"pro_comp_id": 4666, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4666_protac.mol2", "smiles": "COC1=CC2=C(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)N=C(C)N=C2C=C1OCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7435": {"pro_comp_id": 4667, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4667_protac.mol2", "smiles": "COC1=CC2=C(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)N=C(C)N=C2C=C1OCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "7436": {"pro_comp_id": 4668, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4668_protac.mol2", "smiles": "COC1=CC2=C(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)N=C(C)N=C2C=C1OCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7437": {"pro_comp_id": 4669, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4669_protac.mol2", "smiles": "COC1=CC2=C(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)N=C(C)N=C2C=C1OCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7438": {"pro_comp_id": 4670, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4670_protac.mol2", "smiles": "COC1=CC2=C(N[C@H](C)C3=CC=CC=C3)N=CN=C2C=C1OCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7439": {"pro_comp_id": 4671, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4671_protac.mol2", "smiles": "COC1=CC2=C(N[C@H](C)C3=CC=CC(C(F)(F)F)=C3)N=CN=C2C=C1OCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7440": {"pro_comp_id": 4672, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4672_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC=CC(C(F)(F)F)=C3)=C2C=C1C1(O)CCN(C(=O)CCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "7441": {"pro_comp_id": 4673, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4673_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC=CC(C(F)(F)F)=C3)=C2C=C1C1(O)CCN(C(=O)CNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "7442": {"pro_comp_id": 4674, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "4674_protac.mol2", "smiles": "COC1=CC2=C(N[C@H](C)C3=CC=CC=C3)N=C(C)N=C2C=C1OCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "7443": {"pro_comp_id": 4675, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "4675_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7444": {"pro_comp_id": 4675, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "4675_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7445": {"pro_comp_id": 4676, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "4676_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7446": {"pro_comp_id": 4676, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "4676_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7447": {"pro_comp_id": 4677, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "4677_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7448": {"pro_comp_id": 4677, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "4677_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7449": {"pro_comp_id": 4678, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "4678_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7450": {"pro_comp_id": 4678, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "4678_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7451": {"pro_comp_id": 4679, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "4679_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7452": {"pro_comp_id": 4679, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "4679_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7453": {"pro_comp_id": 4680, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "4680_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7454": {"pro_comp_id": 4680, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "4680_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7455": {"pro_comp_id": 4681, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "4681_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7456": {"pro_comp_id": 4681, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "4681_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7457": {"pro_comp_id": 4682, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "4682_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7458": {"pro_comp_id": 4682, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "4682_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7459": {"pro_comp_id": 4683, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "4683_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7460": {"pro_comp_id": 4683, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "4683_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "7461": {"pro_comp_id": 4684, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_492_lig_smina_out.mol2", "protac_path": "4684_protac.mol2", "smiles": "CCCN1C(=O)C(C2=CC=C(C(=O)NCC3=CC=CN=C3)C=C2)=NC2=CC=C(NC(=O)CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C21", "label": -1}, "7462": {"pro_comp_id": 4685, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_492_lig_smina_out.mol2", "protac_path": "4685_protac.mol2", "smiles": "CCCN1C(=O)C(C2=CC=C(C(=O)NCC3=CC=CN=C3)C=C2)=NC2=CC=C(NC(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C21", "label": -1}, "7463": {"pro_comp_id": 4686, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_492_lig_smina_out.mol2", "protac_path": "4686_protac.mol2", "smiles": "CCCN1C(=O)C(C2=CC=C(C(=O)NCC3=CC=CN=C3)C=C2)=NC2=CC=C(NC(=O)CCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C21", "label": -1}, "7464": {"pro_comp_id": 4687, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_492_lig_smina_out.mol2", "protac_path": "4687_protac.mol2", "smiles": "CCCN1C(=O)C(C2=CC=C(C(=O)NCC3=CC=CN=C3)C=C2)=NC2=CC=C(NC(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=C21", "label": -1}, "7465": {"pro_comp_id": 4688, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_492_lig_smina_out.mol2", "protac_path": "4688_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCN3C(=O)C(C4=CC=C(C(=O)NCC5=CC=CN=C5)C=C4)=NC4=CC=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7466": {"pro_comp_id": 4689, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_492_lig_smina_out.mol2", "protac_path": "4689_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCN3C(=O)C(C4=CC=C(C(=O)NCC5=CC=CN=C5)C=C4)=NC4=CC=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7467": {"pro_comp_id": 4690, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_492_lig_smina_out.mol2", "protac_path": "4690_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCN3C(=O)C(C4=CC=C(C(=O)NCC5=CC=CN=C5)C=C4)=NC4=CC=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7468": {"pro_comp_id": 4691, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_492_lig_smina_out.mol2", "protac_path": "4691_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCN3C(=O)C(C4=CC=C(C(=O)NCC5=CC=CN=C5)C=C4)=NC4=CC=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7469": {"pro_comp_id": 4692, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_492_lig_smina_out.mol2", "protac_path": "4692_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCN3C(=O)C(C4=CC=C(C(=O)NCC5=CC=CN=C5)C=C4)=NC4=CC=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7470": {"pro_comp_id": 4693, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_492_lig_smina_out.mol2", "protac_path": "4693_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCN3C(=O)C(C4=CC=C(C(=O)NCC5=CC=CN=C5)C=C4)=NC4=CC=CC=C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7472": {"pro_comp_id": 4695, "tar_path": "mTOR_P42345.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "mTOR_P42345_493_lig_smina_out.mol2", "protac_path": "4695_protac.mol2", "smiles": "NC1=NC2=CC(C3=NN(CC4=CN(CCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)C4=NC=NC(N)=C34)=CC=C2O1", "label": -1}, "7473": {"pro_comp_id": 4696, "tar_path": "mTOR_P42345.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "mTOR_P42345_493_lig_smina_out.mol2", "protac_path": "4696_protac.mol2", "smiles": "NC1=NC2=CC(C3=NN(CCOCCOCCC(=O)NCCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=NC=NC(N)=C34)=CC=C2O1", "label": -1}, "7474": {"pro_comp_id": 4697, "tar_path": "mTOR_P42345.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "mTOR_P42345_493_lig_smina_out.mol2", "protac_path": "4697_protac.mol2", "smiles": "NC1=NC2=CC(C3=NN(CCCCNC(=O)CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C4=NC=NC(N)=C34)=CC=C2O1", "label": -1}, "7475": {"pro_comp_id": 4698, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PAK1_Q13153_253_lig_smina_out.mol2", "protac_path": "4698_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCC(=O)N4CC[C@@H](NC5=NC6=CC(F)=CC=C6N(CC(F)F)C6=CC=C(Cl)C=C56)C4)=C3C2=O)C(=O)N1", "label": -1}, "7478": {"pro_comp_id": 4699, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PAK1_Q13153_253_lig_smina_out.mol2", "protac_path": "4699_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCC(=O)N4CC[C@H](NC5=NC6=CC(F)=CC=C6N(CC(F)F)C6=CC=C(Cl)C=C56)C4)=C3C2=O)C(=O)N1", "label": -1}, "7481": {"pro_comp_id": 4700, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PAK1_Q13153_253_lig_smina_out.mol2", "protac_path": "4700_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCC(=O)N1CC[C@H](NC2=NC3=CC(F)=CC=C3N(CC(F)F)C3=CC=C(Cl)C=C23)C1", "label": -1}, "7484": {"pro_comp_id": 4701, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PAK1_Q13153_253_lig_smina_out.mol2", "protac_path": "4701_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCC(=O)N4CC[C@H](NC5=NC6=CC(F)=CC=C6N(CC(F)F)C6=CC=C(Cl)C=C56)C4)=C3C2=O)C(=O)N1", "label": -1}, "7487": {"pro_comp_id": 4702, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PAK1_Q13153_253_lig_smina_out.mol2", "protac_path": "4702_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCNC(=O)N4CC[C@@H](NC5=NC6=CC(F)=CC=C6N(CC(F)F)C6=CC=C(Cl)C=C56)C4)=C3C2=O)C(=O)N1", "label": -1}, "7490": {"pro_comp_id": 4703, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PAK1_Q13153_253_lig_smina_out.mol2", "protac_path": "4703_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCNC(=O)N4CC[C@H](NC5=NC6=CC(F)=CC=C6N(CC(F)F)C6=CC=C(Cl)C=C56)C4)=C3C2=O)C(=O)N1", "label": -1}, "7493": {"pro_comp_id": 4704, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PAK1_Q13153_253_lig_smina_out.mol2", "protac_path": "4704_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCNC(=O)N4CC[C@H](NC5=NC6=CC(F)=CC=C6N(CC(F)F)C6=CC=C(Cl)C=C56)C4)=C3C2=O)C(=O)N1", "label": -1}, "7496": {"pro_comp_id": 4705, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PAK1_Q13153_253_lig_smina_out.mol2", "protac_path": "4705_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCCCCCCNC(=O)N4CC[C@H](NC5=NC6=CC(F)=CC=C6N(CC(F)F)C6=CC=C(Cl)C=C56)C4)=C3C2=O)C(=O)N1", "label": -1}, "7499": {"pro_comp_id": 4706, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PAK1_Q13153_253_lig_smina_out.mol2", "protac_path": "4706_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)N3CC[C@H](NC4=NC5=CC(F)=CC=C5N(CC(F)F)C5=CC=C(Cl)C=C45)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7502": {"pro_comp_id": 4707, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PAK1_Q13153_253_lig_smina_out.mol2", "protac_path": "4707_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)N3CC[C@H](NC4=NC5=CC(F)=CC=C5N(CC(F)F)C5=CC=C(Cl)C=C45)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7505": {"pro_comp_id": 4708, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PAK1_Q13153_494_lig_smina_out.mol2", "protac_path": "4708_protac.mol2", "smiles": "CC1=CC=C(CO)C=C1N(CC1=CC=CC=C1C#N)C1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(S(C)(=O)=O)=C2)=NC=C1F", "label": -1}, "7508": {"pro_comp_id": 4709, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PAK1_Q13153_494_lig_smina_out.mol2", "protac_path": "4709_protac.mol2", "smiles": "CC1=CC=C(CO)C=C1N(CC1=CC=CC=C1C#N)C1=NC(NC2=CC=C(N3CCN(C(=O)CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(S(C)(=O)=O)=C2)=NC=C1F", "label": -1}, "7511": {"pro_comp_id": 4710, "tar_path": "PAK1_Q13153.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PAK1_Q13153_494_lig_smina_out.mol2", "protac_path": "4710_protac.mol2", "smiles": "CC1=CC=C(CO)C=C1N(CC1=CC=CC=C1C#N)C1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C(S(C)(=O)=O)=C2)=NC=C1F", "label": -1}, "7514": {"pro_comp_id": 4711, "tar_path": "TYK2_P29597.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TYK2_P29597_495_lig_smina_out.mol2", "protac_path": "4711_protac.mol2", "smiles": "CNC(=O)C1=CN=C(NC2=CC=C(C(=O)NCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=N2)C=C1NC1=CC=CC(C(=O)NC)=C1OC", "label": -1}, "7515": {"pro_comp_id": 4712, "tar_path": "TYK2_P29597.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TYK2_P29597_495_lig_smina_out.mol2", "protac_path": "4712_protac.mol2", "smiles": "CNC(=O)C1=CN=C(NC2=CC=C(C(=O)NCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=N2)C=C1NC1=CC=CC(C(=O)NC)=C1OC", "label": -1}, "7516": {"pro_comp_id": 4713, "tar_path": "TYK2_P29597.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TYK2_P29597_495_lig_smina_out.mol2", "protac_path": "4713_protac.mol2", "smiles": "CNC(=O)C1=CN=C(NC2=CC=C(C(=O)NCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=N2)C=C1NC1=CC=CC(C(=O)NC)=C1OC", "label": -1}, "7517": {"pro_comp_id": 4714, "tar_path": "TYK2_P29597.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TYK2_P29597_495_lig_smina_out.mol2", "protac_path": "4714_protac.mol2", "smiles": "CNC(=O)C1=CN=C(NC2=CC=C(C(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=N2)C=C1NC1=CC=CC(C(=O)NC)=C1OC", "label": -1}, "7518": {"pro_comp_id": 4715, "tar_path": "TYK2_P29597.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TYK2_P29597_495_lig_smina_out.mol2", "protac_path": "4715_protac.mol2", "smiles": "CNC(=O)C1=CN=C(NC2=CC=C(C(=O)NCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=N2)C=C1NC1=CC=CC(C(=O)NC)=C1OC", "label": -1}, "7519": {"pro_comp_id": 4716, "tar_path": "TYK2_P29597.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TYK2_P29597_495_lig_smina_out.mol2", "protac_path": "4716_protac.mol2", "smiles": "CNC(=O)C1=CN=C(NC2=CC=C(C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=N2)C=C1NC1=CC=CC(C(=O)NC)=C1OC", "label": -1}, "7520": {"pro_comp_id": 4717, "tar_path": "TYK2_P29597.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TYK2_P29597_495_lig_smina_out.mol2", "protac_path": "4717_protac.mol2", "smiles": "CNC(=O)C1=CN=C(NC2=CC=C(C(=O)NCCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=N2)C=C1NC1=CC=CC(C(=O)NC)=C1OC", "label": -1}, "7521": {"pro_comp_id": 4718, "tar_path": "TYK2_P29597.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TYK2_P29597_495_lig_smina_out.mol2", "protac_path": "4718_protac.mol2", "smiles": "CNC(=O)C1=CC=CC(NC2=CC(NC3=CC=C(C(=O)NCCCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=N3)=NC=C2C(N)=O)=C1OC", "label": -1}, "7522": {"pro_comp_id": 4718, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK1_P23458_495_lig_smina_out.mol2", "protac_path": "4718_protac.mol2", "smiles": "CNC(=O)C1=CC=CC(NC2=CC(NC3=CC=C(C(=O)NCCCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=N3)=NC=C2C(N)=O)=C1OC", "label": -1}, "7523": {"pro_comp_id": 4719, "tar_path": "TYK2_P29597.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "TYK2_P29597_495_lig_smina_out.mol2", "protac_path": "4719_protac.mol2", "smiles": "CNC(=O)C1=CN=C(NC2=CC=C(C(=O)NCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=N2)C=C1NC1=CC=CC(C2=NN(C)C=N2)=C1OC", "label": -1}, "7524": {"pro_comp_id": 4719, "tar_path": "JAK1_P23458.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "JAK1_P23458_495_lig_smina_out.mol2", "protac_path": "4719_protac.mol2", "smiles": "CNC(=O)C1=CN=C(NC2=CC=C(C(=O)NCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C=N2)C=C1NC1=CC=CC(C2=NN(C)C=N2)=C1OC", "label": -1}, "7525": {"pro_comp_id": 4720, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4720_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7526": {"pro_comp_id": 4721, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4721_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7527": {"pro_comp_id": 4722, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4722_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7528": {"pro_comp_id": 4723, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4723_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7529": {"pro_comp_id": 4724, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4724_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7530": {"pro_comp_id": 4725, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4725_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7531": {"pro_comp_id": 4726, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4726_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7532": {"pro_comp_id": 4727, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4727_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7533": {"pro_comp_id": 4728, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4728_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7534": {"pro_comp_id": 4729, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4729_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7535": {"pro_comp_id": 4730, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4730_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CCN(C(=O)CCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7536": {"pro_comp_id": 4731, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4731_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CCN(C(=O)CCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7537": {"pro_comp_id": 4732, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4732_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CCN(C(=O)CCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7538": {"pro_comp_id": 4733, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4733_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CCN(C(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7539": {"pro_comp_id": 4734, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4734_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CCN(C(=O)CCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7540": {"pro_comp_id": 4735, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4735_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7541": {"pro_comp_id": 4736, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4736_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7542": {"pro_comp_id": 4737, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4737_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7543": {"pro_comp_id": 4738, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4738_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7544": {"pro_comp_id": 4739, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4739_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CCN(C(=O)CCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7545": {"pro_comp_id": 4740, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4740_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7546": {"pro_comp_id": 4741, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4741_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7547": {"pro_comp_id": 4742, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4742_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7548": {"pro_comp_id": 4743, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4743_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7549": {"pro_comp_id": 4744, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4744_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7550": {"pro_comp_id": 4745, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4745_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7551": {"pro_comp_id": 4746, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4746_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7552": {"pro_comp_id": 4747, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4747_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7553": {"pro_comp_id": 4748, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4748_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)=C2)SC=N1", "label": -1}, "7554": {"pro_comp_id": 4749, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4749_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)=C2)SC=N1", "label": -1}, "7555": {"pro_comp_id": 4750, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4750_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)=C2)SC=N1", "label": -1}, "7556": {"pro_comp_id": 4751, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4751_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)=C2)SC=N1", "label": -1}, "7557": {"pro_comp_id": 4752, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4752_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CN(C(=O)CCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7558": {"pro_comp_id": 4753, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4753_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CN(C(=O)CCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7559": {"pro_comp_id": 4754, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4754_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CN(C(=O)CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7560": {"pro_comp_id": 4755, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4755_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CN(C(=O)CCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7561": {"pro_comp_id": 4756, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4756_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7562": {"pro_comp_id": 4757, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4757_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7563": {"pro_comp_id": 4758, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4758_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)=C2)SC=N1", "label": -1}, "7564": {"pro_comp_id": 4759, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4759_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)=C2)SC=N1", "label": -1}, "7565": {"pro_comp_id": 4760, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4760_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7566": {"pro_comp_id": 4761, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4761_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7567": {"pro_comp_id": 4762, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4762_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)=C2)SC=N1", "label": -1}, "7568": {"pro_comp_id": 4763, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4763_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)=C2)SC=N1", "label": -1}, "7569": {"pro_comp_id": 4764, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4764_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCCCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)=C2)SC=N1", "label": -1}, "7570": {"pro_comp_id": 4765, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4765_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCC(=O)N3CC(OC4=CC=C(NC(=O)[C@H](C)[C@H]5CC[C@@H](C6=CC=NC7=CC=C(F)C=C76)CC5)C=C4)C3)=C2)SC=N1", "label": -1}, "7571": {"pro_comp_id": 4766, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4766_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCC(=O)N3CC(OC4=CC=C(NC(=O)[C@H](C)[C@H]5CC[C@@H](C6=CC=NC7=CC=C(F)C=C76)CC5)C=C4)C3)=C2)SC=N1", "label": -1}, "7572": {"pro_comp_id": 4767, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4767_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCC(=O)N3CCC(OC4=CC=C(NC(=O)[C@H](C)[C@H]5CC[C@@H](C6=CC=NC7=CC=C(F)C=C76)CC5)C=C4)CC3)=C2)SC=N1", "label": -1}, "7573": {"pro_comp_id": 4768, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4768_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCC(=O)N3CCC(OC4=CC=C(NC(=O)[C@H](C)[C@H]5CC[C@@H](C6=CC=NC7=CC=C(F)C=C76)CC5)C=C4)CC3)=C2)SC=N1", "label": -1}, "7574": {"pro_comp_id": 4769, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4769_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7575": {"pro_comp_id": 4770, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4770_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCCCCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7576": {"pro_comp_id": 4771, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4771_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCCCCCCCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7577": {"pro_comp_id": 4772, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4772_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCCCCCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7578": {"pro_comp_id": 4773, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4773_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CN(C(=O)CCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7579": {"pro_comp_id": 4774, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4774_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7580": {"pro_comp_id": 4775, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4775_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7581": {"pro_comp_id": 4776, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4776_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7582": {"pro_comp_id": 4777, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4777_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7583": {"pro_comp_id": 4778, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4778_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCOCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)=C2)SC=N1", "label": -1}, "7584": {"pro_comp_id": 4779, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4779_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCCCCCCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7585": {"pro_comp_id": 4780, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4780_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCCCCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7586": {"pro_comp_id": 4781, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4781_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CN(CCCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7587": {"pro_comp_id": 4782, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4782_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7588": {"pro_comp_id": 4783, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4783_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7589": {"pro_comp_id": 4784, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4784_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7590": {"pro_comp_id": 4785, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4785_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7591": {"pro_comp_id": 4786, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4786_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCOCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)=C2)SC=N1", "label": -1}, "7592": {"pro_comp_id": 4787, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4787_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7593": {"pro_comp_id": 4788, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4788_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCOCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7594": {"pro_comp_id": 4789, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4789_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCOCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7595": {"pro_comp_id": 4790, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4790_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCOCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7596": {"pro_comp_id": 4791, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4791_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCOCCOCCOCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)=C2)SC=N1", "label": -1}, "7597": {"pro_comp_id": 4792, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4792_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCCCCCCCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)=C2)SC=N1", "label": -1}, "7598": {"pro_comp_id": 4793, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4793_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CN(C(=O)CCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7601": {"pro_comp_id": 4796, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4796_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CCN(CCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7602": {"pro_comp_id": 4797, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4797_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CCN(CCCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7603": {"pro_comp_id": 4798, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4798_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7604": {"pro_comp_id": 4799, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4799_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCCCCCCCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7605": {"pro_comp_id": 4800, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4800_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7606": {"pro_comp_id": 4801, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4801_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCCCCCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7607": {"pro_comp_id": 4802, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4802_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7608": {"pro_comp_id": 4803, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4803_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7609": {"pro_comp_id": 4804, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4804_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7610": {"pro_comp_id": 4805, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4805_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7611": {"pro_comp_id": 4806, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4806_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7612": {"pro_comp_id": 4807, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4807_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCOCCOCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)=C2)SC=N1", "label": -1}, "7613": {"pro_comp_id": 4808, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4808_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7614": {"pro_comp_id": 4809, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4809_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCOCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7615": {"pro_comp_id": 4810, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4810_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCOCCOC3=CC=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7616": {"pro_comp_id": 4811, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4811_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OCCOCCOCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7617": {"pro_comp_id": 4812, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4812_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCOCCOCCOCCOC3=CC=C(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)C=C3)=C2)SC=N1", "label": -1}, "7618": {"pro_comp_id": 4813, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4813_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CCN(CCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7619": {"pro_comp_id": 4814, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4814_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCCN3CCC(OC4=CC=C(NC(=O)[C@H](C)[C@H]5CC[C@@H](C6=CC=NC7=CC=C(F)C=C76)CC5)C=C4)CC3)=C2)SC=N1", "label": -1}, "7620": {"pro_comp_id": 4815, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4815_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(OC2CCN(CCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7621": {"pro_comp_id": 4816, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4816_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCCN3CCC(OC4=CC=C(NC(=O)[C@H](C)[C@H]5CC[C@@H](C6=CC=NC7=CC=C(F)C=C76)CC5)C=C4)CC3)=C2)SC=N1", "label": -1}, "7622": {"pro_comp_id": 4817, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4817_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCOCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7623": {"pro_comp_id": 4818, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4818_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCOCCOCCOCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7624": {"pro_comp_id": 4819, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4819_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCOCCOCCOCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7625": {"pro_comp_id": 4820, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4820_protac.mol2", "smiles": "C[C@@H](C(=O)NC1=CC=C(Cl)C(OCCOCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=C1)[C@H]1CC[C@@H](C2=CC=NC3=CC=C(F)C=C32)CC1", "label": -1}, "7626": {"pro_comp_id": 4821, "tar_path": "IDO1_P14902.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "IDO1_P14902_496_lig_smina_out.mol2", "protac_path": "4821_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCOCCOCCOCCOCCOC3=CC(NC(=O)[C@H](C)[C@H]4CC[C@@H](C5=CC=NC6=CC=C(F)C=C65)CC4)=CC=C3Cl)=C2)SC=N1", "label": -1}, "7627": {"pro_comp_id": 4822, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "XIAP_P98170_497_lig_smina_out.mol2", "protac_path": "4822_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7628": {"pro_comp_id": 4822, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_497_lig_smina_out.mol2", "protac_path": "4822_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7629": {"pro_comp_id": 4822, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_497_lig_smina_out.mol2", "protac_path": "4822_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7630": {"pro_comp_id": 4823, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "XIAP_P98170_497_lig_smina_out.mol2", "protac_path": "4823_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7631": {"pro_comp_id": 4823, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_497_lig_smina_out.mol2", "protac_path": "4823_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7632": {"pro_comp_id": 4823, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_497_lig_smina_out.mol2", "protac_path": "4823_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7633": {"pro_comp_id": 4824, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "XIAP_P98170_497_lig_smina_out.mol2", "protac_path": "4824_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7634": {"pro_comp_id": 4824, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_497_lig_smina_out.mol2", "protac_path": "4824_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7635": {"pro_comp_id": 4824, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_497_lig_smina_out.mol2", "protac_path": "4824_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7636": {"pro_comp_id": 4825, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "XIAP_P98170_497_lig_smina_out.mol2", "protac_path": "4825_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)C3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7637": {"pro_comp_id": 4825, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_497_lig_smina_out.mol2", "protac_path": "4825_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)C3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7638": {"pro_comp_id": 4825, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_497_lig_smina_out.mol2", "protac_path": "4825_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)C3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7639": {"pro_comp_id": 4826, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "XIAP_P98170_497_lig_smina_out.mol2", "protac_path": "4826_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)C3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7640": {"pro_comp_id": 4826, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_497_lig_smina_out.mol2", "protac_path": "4826_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)C3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7641": {"pro_comp_id": 4826, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_497_lig_smina_out.mol2", "protac_path": "4826_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)C3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7642": {"pro_comp_id": 4827, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "XIAP_P98170_497_lig_smina_out.mol2", "protac_path": "4827_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)CNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7643": {"pro_comp_id": 4827, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_497_lig_smina_out.mol2", "protac_path": "4827_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)CNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7644": {"pro_comp_id": 4827, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_497_lig_smina_out.mol2", "protac_path": "4827_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)CNC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7645": {"pro_comp_id": 4828, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "XIAP_P98170_497_lig_smina_out.mol2", "protac_path": "4828_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)COC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7646": {"pro_comp_id": 4828, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_497_lig_smina_out.mol2", "protac_path": "4828_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)COC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7647": {"pro_comp_id": 4828, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_497_lig_smina_out.mol2", "protac_path": "4828_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCNC(=O)COC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7648": {"pro_comp_id": 4829, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "XIAP_P98170_497_lig_smina_out.mol2", "protac_path": "4829_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCNC(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7649": {"pro_comp_id": 4829, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_497_lig_smina_out.mol2", "protac_path": "4829_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCNC(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7650": {"pro_comp_id": 4829, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_497_lig_smina_out.mol2", "protac_path": "4829_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCNC(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7651": {"pro_comp_id": 4830, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "XIAP_P98170_497_lig_smina_out.mol2", "protac_path": "4830_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCOCCNC(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7652": {"pro_comp_id": 4830, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_497_lig_smina_out.mol2", "protac_path": "4830_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCOCCNC(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7653": {"pro_comp_id": 4830, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_497_lig_smina_out.mol2", "protac_path": "4830_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCOCCNC(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7654": {"pro_comp_id": 4831, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "XIAP_P98170_497_lig_smina_out.mol2", "protac_path": "4831_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCCCCNC(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7655": {"pro_comp_id": 4831, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_497_lig_smina_out.mol2", "protac_path": "4831_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCCCCNC(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7656": {"pro_comp_id": 4831, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_497_lig_smina_out.mol2", "protac_path": "4831_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCCCCNC(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7657": {"pro_comp_id": 4832, "tar_path": "XIAP_P98170.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "XIAP_P98170_497_lig_smina_out.mol2", "protac_path": "4832_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCCCCNC(=O)C3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7658": {"pro_comp_id": 4832, "tar_path": "cIAP1_Q13490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP1_Q13490_497_lig_smina_out.mol2", "protac_path": "4832_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCCCCNC(=O)C3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7659": {"pro_comp_id": 4832, "tar_path": "cIAP2_Q13489.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "cIAP2_Q13489_497_lig_smina_out.mol2", "protac_path": "4832_protac.mol2", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2=CC(OCCCCCCCCNC(=O)C3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)=CC=C2C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C21)C(C)(C)C", "label": -1}, "7660": {"pro_comp_id": 4833, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_498_lig_smina_out.mol2", "protac_path": "4833_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)C3[C@H]1OCC1=CN(CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)C2(C)C", "label": -1}, "7661": {"pro_comp_id": 4834, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_498_lig_smina_out.mol2", "protac_path": "4834_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)C3[C@H]1OCC1=CN(CCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)C2(C)C", "label": -1}, "7662": {"pro_comp_id": 4835, "tar_path": "MAFF_Q9ULX9.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAFF_Q9ULX9_498_lig_smina_out.mol2", "protac_path": "4835_protac.mol2", "smiles": "C=C1CC[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)C3[C@H]1OCC1=CN(CCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N1)C2(C)C", "label": -1}, "7663": {"pro_comp_id": 4836, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_499_lig_smina_out.mol2", "protac_path": "4836_protac.mol2", "smiles": "CN1CCN([C@@H]2CCCN(C3=CN=C(C(N)=O)C(NC4=CC=C(C5CCN(C[C@H]6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)C6)CC5)C=C4)=N3)C2)C1=O", "label": -1}, "7664": {"pro_comp_id": 4836, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_499_lig_smina_out.mol2", "protac_path": "4836_protac.mol2", "smiles": "CN1CCN([C@@H]2CCCN(C3=CN=C(C(N)=O)C(NC4=CC=C(C5CCN(C[C@H]6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)C6)CC5)C=C4)=N3)C2)C1=O", "label": -1}, "7665": {"pro_comp_id": 4836, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_Q06187_499_lig_smina_out.mol2", "protac_path": "4836_protac.mol2", "smiles": "CN1CCN([C@@H]2CCCN(C3=CN=C(C(N)=O)C(NC4=CC=C(C5CCN(C[C@H]6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)C6)CC5)C=C4)=N3)C2)C1=O", "label": -1}, "7666": {"pro_comp_id": 4837, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "4837_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(N4CCC(CN5CCC(O[C@H]6C[C@H](OC7=CC(N8C9CCC8CN(C8=CC(C%10=CC=CC=C%10O)=NN=C8N)C9)=CC=N7)C6)CC5)CC4)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "7668": {"pro_comp_id": 4837, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "4837_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(N4CCC(CN5CCC(O[C@H]6C[C@H](OC7=CC(N8C9CCC8CN(C8=CC(C%10=CC=CC=C%10O)=NN=C8N)C9)=CC=N7)C6)CC5)CC4)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "7674": {"pro_comp_id": 4842, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3_P36888_162_lig_smina_out.mol2", "protac_path": "4842_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)C3=C(C)[NH]C(/C=C4\\C(=O)NC5=CC=C(F)C=C45)=C3C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7675": {"pro_comp_id": 4843, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3_P36888_162_lig_smina_out.mol2", "protac_path": "4843_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)C3=C(C)[NH]C(/C=C4\\C(=O)NC5=CC=C(F)C=C45)=C3C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7676": {"pro_comp_id": 4844, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3_P36888_162_lig_smina_out.mol2", "protac_path": "4844_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)C3=C(C)[NH]C(/C=C4\\C(=O)NC5=CC=C(F)C=C45)=C3C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7677": {"pro_comp_id": 4845, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3_P36888_162_lig_smina_out.mol2", "protac_path": "4845_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCNC(=O)C3=C(C)[NH]C(/C=C4\\C(=O)NC5=CC=C(F)C=C45)=C3C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7678": {"pro_comp_id": 4846, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3_P36888_162_lig_smina_out.mol2", "protac_path": "4846_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)C3=C(C)[NH]C(/C=C4\\C(=O)NC5=CC=C(F)C=C45)=C3C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7679": {"pro_comp_id": 4847, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3_P36888_162_lig_smina_out.mol2", "protac_path": "4847_protac.mol2", "smiles": "CCN(CCNC(=O)C1=C(C)[NH]C(/C=C2\\C(=O)NC3=CC=C(F)C=C23)=C1C)CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "7680": {"pro_comp_id": 4848, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3_P36888_162_lig_smina_out.mol2", "protac_path": "4848_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3CCN(C(=O)C4=C(C)[NH]C(/C=C5\\C(=O)NC6=CC=C(F)C=C56)=C4C)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7681": {"pro_comp_id": 4849, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3_P36888_162_lig_smina_out.mol2", "protac_path": "4849_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCC(=O)NC3=C(C)[NH]C(/C=C4\\C(=O)NC5=CC=C(F)C=C45)=C3C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7682": {"pro_comp_id": 4850, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3_P36888_162_lig_smina_out.mol2", "protac_path": "4850_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NC3=C(C)[NH]C(/C=C4\\C(=O)NC5=CC=C(F)C=C45)=C3C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7683": {"pro_comp_id": 4851, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3_P36888_162_lig_smina_out.mol2", "protac_path": "4851_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNCC(=O)NC3=C(C)[NH]C(/C=C4\\C(=O)NC5=CC=C(F)C=C45)=C3C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7684": {"pro_comp_id": 4852, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3_P36888_162_lig_smina_out.mol2", "protac_path": "4852_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)NC3=C(C)[NH]C(/C=C4\\C(=O)NC5=CC=C(F)C=C45)=C3C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7685": {"pro_comp_id": 4853, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FLT3_P36888_162_lig_smina_out.mol2", "protac_path": "4853_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C3=C(C)[NH]C(/C=C4\\C(=O)NC5=CC=C(F)C=C45)=C3C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7686": {"pro_comp_id": 4854, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4854_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7687": {"pro_comp_id": 4854, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4854_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7688": {"pro_comp_id": 4854, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4854_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7689": {"pro_comp_id": 4854, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4854_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7690": {"pro_comp_id": 4854, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4854_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7691": {"pro_comp_id": 4854, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4854_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7692": {"pro_comp_id": 4855, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4855_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7693": {"pro_comp_id": 4855, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4855_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7694": {"pro_comp_id": 4855, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4855_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7695": {"pro_comp_id": 4855, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4855_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7696": {"pro_comp_id": 4855, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4855_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7697": {"pro_comp_id": 4855, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4855_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7698": {"pro_comp_id": 4856, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4856_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7699": {"pro_comp_id": 4856, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4856_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7700": {"pro_comp_id": 4856, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4856_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7701": {"pro_comp_id": 4856, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4856_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7702": {"pro_comp_id": 4856, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4856_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7703": {"pro_comp_id": 4856, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4856_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7704": {"pro_comp_id": 4857, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4857_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7705": {"pro_comp_id": 4857, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4857_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7706": {"pro_comp_id": 4857, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4857_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7707": {"pro_comp_id": 4857, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4857_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7708": {"pro_comp_id": 4857, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4857_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7709": {"pro_comp_id": 4857, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4857_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7710": {"pro_comp_id": 4858, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4858_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7711": {"pro_comp_id": 4858, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4858_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7712": {"pro_comp_id": 4858, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4858_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7713": {"pro_comp_id": 4858, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4858_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7714": {"pro_comp_id": 4858, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4858_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7715": {"pro_comp_id": 4858, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4858_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7716": {"pro_comp_id": 4859, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4859_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7717": {"pro_comp_id": 4859, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4859_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7718": {"pro_comp_id": 4859, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4859_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7719": {"pro_comp_id": 4859, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4859_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7720": {"pro_comp_id": 4859, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4859_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7721": {"pro_comp_id": 4859, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4859_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCOCCOCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7722": {"pro_comp_id": 4860, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4860_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC(=O)NCCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7723": {"pro_comp_id": 4860, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4860_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC(=O)NCCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7724": {"pro_comp_id": 4860, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4860_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC(=O)NCCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7725": {"pro_comp_id": 4860, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4860_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC(=O)NCCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7726": {"pro_comp_id": 4860, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4860_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC(=O)NCCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7727": {"pro_comp_id": 4860, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4860_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC(=O)NCCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7728": {"pro_comp_id": 4861, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4861_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7729": {"pro_comp_id": 4861, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4861_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7730": {"pro_comp_id": 4861, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4861_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7731": {"pro_comp_id": 4861, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4861_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7732": {"pro_comp_id": 4861, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4861_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7733": {"pro_comp_id": 4861, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4861_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7734": {"pro_comp_id": 4862, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4862_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7735": {"pro_comp_id": 4862, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4862_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7736": {"pro_comp_id": 4862, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4862_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7737": {"pro_comp_id": 4862, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "4862_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7738": {"pro_comp_id": 4862, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4862_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7739": {"pro_comp_id": 4862, "tar_path": "BRD3_Q15059.pdb", "e3_ligase_path": "KLHL20_Q9Y2M5.pdb", "e3_lig_path": "KLHL20_Q9Y2M5_94_lig_smina_out.mol2", "war_path": "BRD3_Q15059_18_lig_smina_out.mol2", "protac_path": "4862_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCC(=O)NC1CSCC3=CC=CC(=C3)CSCC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7740": {"pro_comp_id": 4863, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4863_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)N(C)CC(=O)NCCCOC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7741": {"pro_comp_id": 4864, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4864_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)N(C)CC(=O)NCCCCOC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7742": {"pro_comp_id": 4865, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4865_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)N(C)CC(=O)NCCCCCOC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7743": {"pro_comp_id": 4866, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4866_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)N(C)CC(=O)NCCOCCOC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7744": {"pro_comp_id": 4867, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4867_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)N(C)CC(=O)NCCOCCOCCOC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7745": {"pro_comp_id": 4868, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4868_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCCCOC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7746": {"pro_comp_id": 4869, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4869_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCCCCOC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7747": {"pro_comp_id": 4870, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4870_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCCCCCOC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7748": {"pro_comp_id": 4871, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4871_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCCOCCOC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7749": {"pro_comp_id": 4872, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4872_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC(=O)NCCOCCOCCOC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7750": {"pro_comp_id": 4873, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4873_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)N1CCN(CC(=O)NCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7751": {"pro_comp_id": 4874, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4874_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)N1CCN(CC(=O)NCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7752": {"pro_comp_id": 4875, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4875_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)N1CCN(CC(=O)NCCCCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7753": {"pro_comp_id": 4876, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4876_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)N1CCN(CC(=O)NCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7754": {"pro_comp_id": 4877, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4877_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)N1CCN(CC(=O)NCCOCCOCCOC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7755": {"pro_comp_id": 4878, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4878_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)OCC(=O)NCCCCOC1=CC=CC3=C1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7756": {"pro_comp_id": 4879, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4879_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)CN(C)C(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7757": {"pro_comp_id": 4880, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4880_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)CN3CCN(C(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7758": {"pro_comp_id": 4881, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4881_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)CN3CCN(C(=O)C[C@@H]4N=C(C5=CC=C(Cl)C=C5)C5=C(SC(C)=C5C)N5C(C)=NN=C45)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7759": {"pro_comp_id": 4882, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "4882_protac.mol2", "smiles": "O=C(/C=C/C1=CC=CN=C1)NCCCCC1CCN(C(=O)C2=CC=C(N3CCN(C(=O)CCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)CC1", "label": -1}, "7760": {"pro_comp_id": 4883, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "4883_protac.mol2", "smiles": "O=C(/C=C/C1=CC=CN=C1)NCCCCC1CCN(C(=O)C2=CC=C(N3CCN(C(=O)CCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)CC1", "label": -1}, "7761": {"pro_comp_id": 4884, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "4884_protac.mol2", "smiles": "O=C(/C=C/C1=CC=CN=C1)NCCCCC1CCN(C(=O)C2=CC=C(N3CCN(C(=O)CCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)CC1", "label": -1}, "7762": {"pro_comp_id": 4885, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "4885_protac.mol2", "smiles": "O=C(/C=C/C1=CC=CN=C1)NCCCCC1CCN(C(=O)C2=CC=C(N3CCN(C(=O)CCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)CC1", "label": -1}, "7763": {"pro_comp_id": 4886, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "4886_protac.mol2", "smiles": "O=C(/C=C/C1=CC=CN=C1)NCCCCC1CCN(C(=O)C2=CC=C(N3CCN(C(=O)CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)CC1", "label": -1}, "7764": {"pro_comp_id": 4887, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "4887_protac.mol2", "smiles": "O=C(/C=C/C1=CC=CN=C1)NCCCCC1CCN(C(=O)C2=CC=C(N3CCN(C(=O)CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)CC1", "label": -1}, "7765": {"pro_comp_id": 4888, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "4888_protac.mol2", "smiles": "O=C(/C=C/C1=CC=CN=C1)NCCCCC1CCN(C(=O)C2=CC=C(N3CCN(C(=O)CNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)CC1", "label": -1}, "7766": {"pro_comp_id": 4889, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "4889_protac.mol2", "smiles": "O=C(/C=C/C1=CC=CN=C1)NCCCCC1CCN(C(=O)C2=CC=C(N3CCN(C(=O)CCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)CC1", "label": -1}, "7767": {"pro_comp_id": 4890, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "4890_protac.mol2", "smiles": "O=C(/C=C/C1=CC=CN=C1)NCCCCC1CCN(C(=O)C2=CC=C(N3CCN(C(=O)CCCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)CC1", "label": -1}, "7768": {"pro_comp_id": 4891, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "4891_protac.mol2", "smiles": "O=C(/C=C/C1=CC=CN=C1)NCCCCC1CCN(C(=O)C2=CC=C(N3CCN(C(=O)CCCCCCNC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)CC1", "label": -1}, "7769": {"pro_comp_id": 4892, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "4892_protac.mol2", "smiles": "O=C(/C=C/C1=CC=CN=C1)NCCCCC1CCN(C(=O)C2=CC=C(N3CCN(CCCCCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)CC1", "label": -1}, "7770": {"pro_comp_id": 4893, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "NAMPT_P43490_415_lig_smina_out.mol2", "protac_path": "4893_protac.mol2", "smiles": "O=C(/C=C/C1=CC=CN=C1)NCCCCC1CCN(C(=O)C2=CC=C(N3CCN(CCCCCCC#CC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)CC1", "label": -1}, "7771": {"pro_comp_id": 4894, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MDM2_Q00987_500_lig_smina_out.mol2", "protac_path": "4894_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)N3CCN(S(=O)(=O)C[C@@H](N4C(=O)[C@@](C)(CC(=O)O)C[C@H](C5=CC=CC(Cl)=C5)[C@H]4C4=CC=C(Cl)C=C4)C(C)(C)C)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7772": {"pro_comp_id": 4895, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MDM2_Q00987_500_lig_smina_out.mol2", "protac_path": "4895_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCC(=O)N3CCN(S(=O)(=O)C[C@@H](N4C(=O)[C@@](C)(CC(=O)O)C[C@H](C5=CC=CC(Cl)=C5)[C@H]4C4=CC=C(Cl)C=C4)C(C)(C)C)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7773": {"pro_comp_id": 4896, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MDM2_Q00987_500_lig_smina_out.mol2", "protac_path": "4896_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)N3CCN(S(=O)(=O)C[C@@H](N4C(=O)[C@@](C)(CC(=O)O)C[C@H](C5=CC=CC(Cl)=C5)[C@H]4C4=CC=C(Cl)C=C4)C(C)(C)C)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7774": {"pro_comp_id": 4897, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MDM2_Q00987_500_lig_smina_out.mol2", "protac_path": "4897_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)N3CCN(S(=O)(=O)C[C@@H](N4C(=O)[C@@](C)(CC(=O)O)C[C@H](C5=CC=CC(Cl)=C5)[C@H]4C4=CC=C(Cl)C=C4)C(C)(C)C)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7775": {"pro_comp_id": 4898, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MDM2_Q00987_500_lig_smina_out.mol2", "protac_path": "4898_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)N3CCN(S(=O)(=O)C[C@@H](N4C(=O)[C@@](C)(CC(=O)O)C[C@H](C5=CC=CC(Cl)=C5)[C@H]4C4=CC=C(Cl)C=C4)C(C)(C)C)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7776": {"pro_comp_id": 4899, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MDM2_Q00987_500_lig_smina_out.mol2", "protac_path": "4899_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCC(=O)N3CCN(S(=O)(=O)C[C@@H](N4C(=O)[C@@](C)(CC(=O)O)C[C@H](C5=CC=CC(Cl)=C5)[C@H]4C4=CC=C(Cl)C=C4)C(C)(C)C)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7777": {"pro_comp_id": 4900, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MDM2_Q00987_500_lig_smina_out.mol2", "protac_path": "4900_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCC(=O)N3CCN(S(=O)(=O)C[C@@H](N4C(=O)[C@@](C)(CC(=O)O)C[C@H](C5=CC=CC(Cl)=C5)[C@H]4C4=CC=C(Cl)C=C4)C(C)(C)C)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7778": {"pro_comp_id": 4901, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MDM2_Q00987_500_lig_smina_out.mol2", "protac_path": "4901_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)N3CCN(S(=O)(=O)C[C@@H](N4C(=O)[C@@](C)(CC(=O)O)C[C@H](C5=CC=CC(Cl)=C5)[C@H]4C4=CC=C(Cl)C=C4)C(C)(C)C)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7779": {"pro_comp_id": 4902, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MDM2_Q00987_500_lig_smina_out.mol2", "protac_path": "4902_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)N3CCN(S(=O)(=O)C[C@@H](N4C(=O)[C@@](C)(CC(=O)O)C[C@H](C5=CC=CC(Cl)=C5)[C@H]4C4=CC=C(Cl)C=C4)C(C)(C)C)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7780": {"pro_comp_id": 4903, "tar_path": "MDM2_Q00987.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "MDM2_Q00987_500_lig_smina_out.mol2", "protac_path": "4903_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)N3CCN(S(=O)(=O)C[C@@H](N4C(=O)[C@@](C)(CC(=O)O)C[C@H](C5=CC=CC(Cl)=C5)[C@H]4C4=CC=C(Cl)C=C4)C(C)(C)C)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7781": {"pro_comp_id": 4904, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "MDM2_Q00987.pdb", "e3_lig_path": "MDM2_Q00987_46_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "4904_protac.mol2", "smiles": "COC1=CC=C(C2=N[C@@H](C3=CC=C(Cl)C=C3)[C@@H](C3=CC=C(Cl)C=C3)N2C(=O)N2CCN(CC(=O)NCCOCCOCCOCCC(=O)N3CCC[C@@H](C4=CC=C(N5C=C6C=CC=C(C(N)=O)C6=N5)C=C4)C3)C(=O)C2)C(OC(C)C)=C1", "label": -1}, "7825": {"pro_comp_id": 4938, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4938_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCOCCOCC4=CN(CC5=CC=C(S(=O)(=O)N[C@@H](CC6=C[NH]C7=CC=CC=C67)C(=O)NC6=CC=C(N7CCOCC7)C=C6)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7826": {"pro_comp_id": 4939, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4939_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCOCCOCCOCC4=CN(CC5=CC=C(S(=O)(=O)N[C@@H](CC6=C[NH]C7=CC=CC=C67)C(=O)NC6=CC=C(N7CCOCC7)C=C6)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7827": {"pro_comp_id": 4940, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4940_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCOCCOCCOCCOCC4=CN(CC5=CC=C(S(=O)(=O)N[C@@H](CC6=C[NH]C7=CC=CC=C67)C(=O)NC6=CC=C(N7CCOCC7)C=C6)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7828": {"pro_comp_id": 4941, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4941_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCCOCCOCCOCCOCCOCC4=CN(CC5=CC=C(S(=O)(=O)N[C@@H](CC6=C[NH]C7=CC=CC=C67)C(=O)NC6=CC=C(N7CCOCC7)C=C6)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7829": {"pro_comp_id": 4942, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4942_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCOCC4=CN(CC5=CC=C(S(=O)(=O)N[C@@H](CC6=C[NH]C7=CC=CC=C67)C(=O)NC6=CC=C(N7CCOCC7)C=C6)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7830": {"pro_comp_id": 4943, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4943_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCOCCOCC4=CN(CC5=CC=C(S(=O)(=O)N[C@@H](CC6=C[NH]C7=CC=CC=C67)C(=O)NC6=CC=C(N7CCOCC7)C=C6)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7831": {"pro_comp_id": 4944, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4944_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCOCCOCCOCC4=CN(CC5=CC=C(S(=O)(=O)N[C@@H](CC6=C[NH]C7=CC=CC=C67)C(=O)NC6=CC=C(N7CCOCC7)C=C6)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7832": {"pro_comp_id": 4945, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4945_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCOCCOCCOCCOCC4=CN(CC5=CC=C(S(=O)(=O)N[C@@H](CC6=C[NH]C7=CC=CC=C67)C(=O)NC6=CC=C(N7CCOCC7)C=C6)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7833": {"pro_comp_id": 4946, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4946_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCOCCOCCOCCOCCOCC4=CN(CC5=CC=C(S(=O)(=O)N[C@@H](CC6=C[NH]C7=CC=CC=C67)C(=O)NC6=CC=C(N7CCOCC7)C=C6)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7834": {"pro_comp_id": 4947, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4947_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CCOCCOCCOCCOCCOCCOCC4=CN(CC5=CC=C(S(=O)(=O)N[C@@H](CC6=C[NH]C7=CC=CC=C67)C(=O)NC6=CC=C(N7CCOCC7)C=C6)C=C5)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "7835": {"pro_comp_id": 4948, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4948_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCNC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCOCC3)C=C2)C=C1", "label": -1}, "7836": {"pro_comp_id": 4949, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4949_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCNC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCOCC3)C=C2)C=C1", "label": -1}, "7837": {"pro_comp_id": 4950, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4950_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)COCCNC(=O)C4=CC=C(S(=O)(=O)N[C@@H](CC5=C[NH]C6=CC=CC=C56)C(=O)NC5=CC=C(N6CCOCC6)C=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "7838": {"pro_comp_id": 4951, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4951_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)COCCOCCNC(=O)C4=CC=C(S(=O)(=O)N[C@@H](CC5=C[NH]C6=CC=CC=C56)C(=O)NC5=CC=C(N6CCOCC6)C=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "7839": {"pro_comp_id": 4952, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4952_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)COCCOCCOCCNC(=O)C4=CC=C(S(=O)(=O)N[C@@H](CC5=C[NH]C6=CC=CC=C56)C(=O)NC5=CC=C(N6CCOCC6)C=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "7840": {"pro_comp_id": 4953, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4953_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)COCCOCCOCCOCCOCCNC(=O)C4=CC=C(S(=O)(=O)N[C@@H](CC5=C[NH]C6=CC=CC=C56)C(=O)NC5=CC=C(N6CCOCC6)C=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "7841": {"pro_comp_id": 4954, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4954_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCNC(=O)C4=CC=C(S(=O)(=O)N[C@@H](CC5=C[NH]C6=CC=CC=C56)C(=O)NC5=CC=C(N6CCOCC6)C=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "7842": {"pro_comp_id": 4955, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4955_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCNC(=O)C4=CC=C(S(=O)(=O)N[C@@H](CC5=C[NH]C6=CC=CC=C56)C(=O)NC5=CC=C(N6CCOCC6)C=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "7843": {"pro_comp_id": 4956, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4956_protac.mol2", "smiles": "O=C(CCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCOCC3)C=C2)C=C1", "label": -1}, "7844": {"pro_comp_id": 4957, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4957_protac.mol2", "smiles": "O=C(CCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCOCC3)C=C2)C=C1", "label": -1}, "7845": {"pro_comp_id": 4958, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4958_protac.mol2", "smiles": "O=C(CCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCOCC3)C=C2)C=C1", "label": -1}, "7846": {"pro_comp_id": 4959, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4959_protac.mol2", "smiles": "O=C(CCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCOCC3)C=C2)C=C1", "label": -1}, "7847": {"pro_comp_id": 4960, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4960_protac.mol2", "smiles": "O=C(CCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCOCC3)C=C2)C=C1", "label": -1}, "7848": {"pro_comp_id": 4961, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4961_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCN(C(=O)CCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1", "label": -1}, "7849": {"pro_comp_id": 4962, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4962_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCN(C(=O)CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1", "label": -1}, "7850": {"pro_comp_id": 4963, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4963_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCN(C(=O)CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1", "label": -1}, "7851": {"pro_comp_id": 4964, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4964_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCN(C(=O)CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1", "label": -1}, "7852": {"pro_comp_id": 4965, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4965_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCN(C(=O)CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1", "label": -1}, "7853": {"pro_comp_id": 4966, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4966_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCN(CCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1", "label": -1}, "7854": {"pro_comp_id": 4967, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4967_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCN(CCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1", "label": -1}, "7855": {"pro_comp_id": 4968, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4968_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCN(CCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1", "label": -1}, "7856": {"pro_comp_id": 4969, "tar_path": "AIMP2_Q13155.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AIMP2_Q13155_501_lig_smina_out.mol2", "protac_path": "4969_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)NC2=CC=C(N3CCN(CCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1", "label": -1}, "7857": {"pro_comp_id": 4970, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_C481Y_Q06187_502_lig_smina_out.mol2", "protac_path": "4970_protac.mol2", "smiles": "CC1=CC=CC(C)=C1NC1=NN(C)C2=NC(NC3=CC=C4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4=C3)=NC=C12", "label": -1}, "7858": {"pro_comp_id": 4970, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_C481Y_Q06187_502_lig_smina_out.mol2", "protac_path": "4970_protac.mol2", "smiles": "CC1=CC=CC(C)=C1NC1=NN(C)C2=NC(NC3=CC=C4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4=C3)=NC=C12", "label": -1}, "7859": {"pro_comp_id": 4970, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_C481Y_Q06187_502_lig_smina_out.mol2", "protac_path": "4970_protac.mol2", "smiles": "CC1=CC=CC(C)=C1NC1=NN(C)C2=NC(NC3=CC=C4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4=C3)=NC=C12", "label": -1}, "7860": {"pro_comp_id": 4970, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_C481Y_Q06187_502_lig_smina_out.mol2", "protac_path": "4970_protac.mol2", "smiles": "CC1=CC=CC(C)=C1NC1=NN(C)C2=NC(NC3=CC=C4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4=C3)=NC=C12", "label": -1}, "7861": {"pro_comp_id": 4970, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_C481Y_Q06187_502_lig_smina_out.mol2", "protac_path": "4970_protac.mol2", "smiles": "CC1=CC=CC(C)=C1NC1=NN(C)C2=NC(NC3=CC=C4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4=C3)=NC=C12", "label": -1}, "7862": {"pro_comp_id": 4970, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_C481Y_Q06187_502_lig_smina_out.mol2", "protac_path": "4970_protac.mol2", "smiles": "CC1=CC=CC(C)=C1NC1=NN(C)C2=NC(NC3=CC=C4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4=C3)=NC=C12", "label": -1}, "7863": {"pro_comp_id": 4970, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_C481Y_Q06187_502_lig_smina_out.mol2", "protac_path": "4970_protac.mol2", "smiles": "CC1=CC=CC(C)=C1NC1=NN(C)C2=NC(NC3=CC=C4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4=C3)=NC=C12", "label": -1}, "7864": {"pro_comp_id": 4970, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BTK_C481Y_Q06187_502_lig_smina_out.mol2", "protac_path": "4970_protac.mol2", "smiles": "CC1=CC=CC(C)=C1NC1=NN(C)C2=NC(NC3=CC=C4CCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4=C3)=NC=C12", "label": -1}, "7865": {"pro_comp_id": 4971, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_BD2_O60885_503_lig_smina_out.mol2", "protac_path": "4971_protac.mol2", "smiles": "CC1=CC=C(C(C)C)C=C1OC1=NC=CC(C2=C(C3=CC=C(C(F)(F)F)C=C3)N=CN2C2CCN(CCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=N1", "label": -1}, "7866": {"pro_comp_id": 4971, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_BD2_O60885_503_lig_smina_out.mol2", "protac_path": "4971_protac.mol2", "smiles": "CC1=CC=C(C(C)C)C=C1OC1=NC=CC(C2=C(C3=CC=C(C(F)(F)F)C=C3)N=CN2C2CCN(CCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=N1", "label": -1}, "7867": {"pro_comp_id": 4971, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_BD2_O60885_503_lig_smina_out.mol2", "protac_path": "4971_protac.mol2", "smiles": "CC1=CC=C(C(C)C)C=C1OC1=NC=CC(C2=C(C3=CC=C(C(F)(F)F)C=C3)N=CN2C2CCN(CCOCCOCCNC(=O)COC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)=N1", "label": -1}, "7868": {"pro_comp_id": 4972, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4972_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)NCC(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7869": {"pro_comp_id": 4973, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4973_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7870": {"pro_comp_id": 4974, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4974_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7871": {"pro_comp_id": 4975, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4975_protac.mol2", "smiles": "CC[C@@H](C)[C@H](NC(=O)CCCCCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12)C(=O)N[C@H]1CCC(=O)NC1=O", "label": -1}, "7872": {"pro_comp_id": 4976, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4976_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N[C@H]1CCC(=O)NC1=O)C(C)C)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7873": {"pro_comp_id": 4977, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4977_protac.mol2", "smiles": "CSCC[C@H](NC(=O)CCCCCCCCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12)C(=O)N[C@H]1CCC(=O)NC1=O", "label": -1}, "7874": {"pro_comp_id": 4978, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4978_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7875": {"pro_comp_id": 4979, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4979_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7876": {"pro_comp_id": 4980, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4980_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CC1=C[NH]C3=CC=CC=C13)C(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7877": {"pro_comp_id": 4981, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4981_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7878": {"pro_comp_id": 4982, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4982_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7879": {"pro_comp_id": 4983, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4983_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7880": {"pro_comp_id": 4984, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4984_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N[C@H]1CCC(=O)NC1=O)[C@@H](C)O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7881": {"pro_comp_id": 4985, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4985_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7882": {"pro_comp_id": 4986, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4986_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7883": {"pro_comp_id": 4987, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4987_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7884": {"pro_comp_id": 4988, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4988_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7885": {"pro_comp_id": 4989, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_95_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4989_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@H]1CCC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7886": {"pro_comp_id": 4990, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_96_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4990_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1CC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7887": {"pro_comp_id": 4991, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_96_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4991_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7888": {"pro_comp_id": 4992, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_96_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "4992_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](CC1=C[NH]C=N1)C(=O)N[C@H]1CC(=O)NC1=O)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "7889": {"pro_comp_id": 4993, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "4993_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7890": {"pro_comp_id": 4994, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "4994_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(NC(=O)CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7891": {"pro_comp_id": 4995, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "4995_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(NC(=O)CCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7892": {"pro_comp_id": 4996, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "4996_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(NC(=O)CCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7893": {"pro_comp_id": 4997, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "4997_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(NC(=O)CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7894": {"pro_comp_id": 4998, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "4998_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(NC(=O)CCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7895": {"pro_comp_id": 4999, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "4999_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(NC(=O)CCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7896": {"pro_comp_id": 5000, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5000_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(NC(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7897": {"pro_comp_id": 5001, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5001_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(NC(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7898": {"pro_comp_id": 5002, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5002_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(NC(=O)CCCCC(=O)N6CCN(CCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCC7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7899": {"pro_comp_id": 5003, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5003_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(NC(=O)CCCCC(=O)N6CCN(CCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCC7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7900": {"pro_comp_id": 5004, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5004_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(NC(=O)CCCCC(=O)N6CCN(CCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCC7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7901": {"pro_comp_id": 5005, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5005_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(NC(=O)CCCCC(=O)N6CCN(CCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCC7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7902": {"pro_comp_id": 5006, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5006_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(NC(=O)CCCCC(=O)N6CCN(CCCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCC7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7903": {"pro_comp_id": 5007, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5007_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(N6CCN(CCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCC7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7904": {"pro_comp_id": 5008, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5008_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(N6CCN(CCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCC7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7905": {"pro_comp_id": 5009, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5009_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(N6CCN(CCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCC7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7906": {"pro_comp_id": 5010, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5010_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(N6CCN(CCCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCC7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7907": {"pro_comp_id": 5011, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5011_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(N6CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCC7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7908": {"pro_comp_id": 5012, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5012_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(N6CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCC7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7909": {"pro_comp_id": 5013, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5013_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(N6CCN(C(=O)CCCCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCC7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7910": {"pro_comp_id": 5014, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5014_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(N6CCN(C(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCC7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C=C5)=N[NH]C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7911": {"pro_comp_id": 5015, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5015_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(N)C=C5)=NN(C(=O)CCCCCCCCC(=O)N[C@@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7912": {"pro_comp_id": 5016, "tar_path": "VEGFR-2_P35968.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VEGFR-2_P35968_504_lig_smina_out.mol2", "protac_path": "5016_protac.mol2", "smiles": "CC1=CC=C(NC(=O)CN2C=C(C3=CC=C4C(NC(=O)C5=CC=C(N)C=C5)=NN(C(=O)CCCCCCCCCCC(=O)N[C@@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C4=C3)C=N2)C=C1C(F)(F)F", "label": -1}, "7913": {"pro_comp_id": 5017, "tar_path": "NTMT1_Q9BV86.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "NTMT1_Q9BV86_505_lig_smina_out.mol2", "protac_path": "5017_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)C(OCCNC(=O)C3=CC=CC=C3NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)CC3=CC=CC4=CC=CC=C34)=C2)SC=N1", "label": -1}, "7914": {"pro_comp_id": 5018, "tar_path": "NTMT1_Q9BV86.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "NTMT1_Q9BV86_505_lig_smina_out.mol2", "protac_path": "5018_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)C(OCCOCCNC(=O)C3=CC=CC=C3NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)CC3=CC=CC4=CC=CC=C34)=C2)SC=N1", "label": -1}, "7915": {"pro_comp_id": 5019, "tar_path": "NTMT1_Q9BV86.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "NTMT1_Q9BV86_505_lig_smina_out.mol2", "protac_path": "5019_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)C(OCCOCCOCCOCCNC(=O)C3=CC=CC=C3NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)CC3=CC=CC4=CC=CC=C34)=C2)SC=N1", "label": -1}, "7916": {"pro_comp_id": 5020, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPK7_Q13164_506_lig_smina_out.mol2", "protac_path": "5020_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C(=O)C4=CC=C(NC5=NC=C6C(=N5)N(C5CCCC5)C5=CC=CC=C5C(=O)N6C)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7917": {"pro_comp_id": 5021, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPK7_Q13164_507_lig_smina_out.mol2", "protac_path": "5021_protac.mol2", "smiles": "CCC(C)N1C2=CC=CC=C2C(=O)N(C)C2=CN=C(NC3=CC=C(C(=O)N4CCN(CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)C=C3)N=C21", "label": -1}, "7918": {"pro_comp_id": 5022, "tar_path": "ERK5_Q13164.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "MAPK7_Q13164_508_lig_smina_out.mol2", "protac_path": "5022_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCN3CCN(C4=CC=C5C(C6CCN(C(=O)C7=CC=C(OC(F)(F)F)C=C7N)CC6)=NC=NC5=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7919": {"pro_comp_id": 5023, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_509_lig_smina_out.mol2", "protac_path": "5023_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)=C2)SC=N1", "label": -1}, "7920": {"pro_comp_id": 5023, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_509_lig_smina_out.mol2", "protac_path": "5023_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C(OCCCN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)=C2)SC=N1", "label": -1}, "7921": {"pro_comp_id": 5024, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_509_lig_smina_out.mol2", "protac_path": "5024_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CCCN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7922": {"pro_comp_id": 5024, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_509_lig_smina_out.mol2", "protac_path": "5024_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CCCN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7923": {"pro_comp_id": 5025, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_509_lig_smina_out.mol2", "protac_path": "5025_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](COCCN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7924": {"pro_comp_id": 5025, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_509_lig_smina_out.mol2", "protac_path": "5025_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](COCCN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7925": {"pro_comp_id": 5026, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_509_lig_smina_out.mol2", "protac_path": "5026_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CO[C@H](C)CN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7926": {"pro_comp_id": 5026, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_509_lig_smina_out.mol2", "protac_path": "5026_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CO[C@H](C)CN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7927": {"pro_comp_id": 5027, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_509_lig_smina_out.mol2", "protac_path": "5027_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CO[C@H](C)CN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(N(C)C)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7928": {"pro_comp_id": 5027, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_509_lig_smina_out.mol2", "protac_path": "5027_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CO[C@H](C)CN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(N(C)C)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7929": {"pro_comp_id": 5028, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_509_lig_smina_out.mol2", "protac_path": "5028_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CCCCCN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7930": {"pro_comp_id": 5028, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_509_lig_smina_out.mol2", "protac_path": "5028_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CCCCCN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7931": {"pro_comp_id": 5029, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_509_lig_smina_out.mol2", "protac_path": "5029_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CC[C@H](C)CCN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7932": {"pro_comp_id": 5029, "tar_path": "SMARCA4_P51532.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "SMARCA4_P51532_509_lig_smina_out.mol2", "protac_path": "5029_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](CC[C@H](C)CCN3CCC(C4=CC=C5C(=C4)N(C4CCCC4)C4=NC(=O)C6=C(Br)C=CC=C6N54)CC3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7933": {"pro_comp_id": 5030, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5030_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7934": {"pro_comp_id": 5030, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5030_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7935": {"pro_comp_id": 5030, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5030_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7936": {"pro_comp_id": 5031, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5031_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7937": {"pro_comp_id": 5031, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5031_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7938": {"pro_comp_id": 5031, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5031_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7939": {"pro_comp_id": 5032, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5032_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7940": {"pro_comp_id": 5032, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5032_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7941": {"pro_comp_id": 5032, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5032_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7942": {"pro_comp_id": 5033, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5033_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7943": {"pro_comp_id": 5033, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5033_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7944": {"pro_comp_id": 5033, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5033_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7945": {"pro_comp_id": 5034, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5034_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7946": {"pro_comp_id": 5034, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5034_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7947": {"pro_comp_id": 5034, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5034_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7948": {"pro_comp_id": 5035, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5035_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7949": {"pro_comp_id": 5035, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5035_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7950": {"pro_comp_id": 5035, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5035_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7951": {"pro_comp_id": 5036, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5036_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7952": {"pro_comp_id": 5036, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5036_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7953": {"pro_comp_id": 5036, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5036_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7954": {"pro_comp_id": 5037, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5037_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7955": {"pro_comp_id": 5037, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5037_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7956": {"pro_comp_id": 5037, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5037_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7957": {"pro_comp_id": 5038, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5038_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7958": {"pro_comp_id": 5038, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5038_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7959": {"pro_comp_id": 5038, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5038_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7960": {"pro_comp_id": 5039, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5039_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7961": {"pro_comp_id": 5039, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5039_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7962": {"pro_comp_id": 5039, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5039_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7963": {"pro_comp_id": 5040, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5040_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7964": {"pro_comp_id": 5040, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5040_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7965": {"pro_comp_id": 5040, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5040_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7966": {"pro_comp_id": 5041, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5041_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7967": {"pro_comp_id": 5041, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5041_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7968": {"pro_comp_id": 5041, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5041_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7969": {"pro_comp_id": 5042, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5042_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7970": {"pro_comp_id": 5042, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5042_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7971": {"pro_comp_id": 5042, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5042_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7972": {"pro_comp_id": 5043, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5043_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7973": {"pro_comp_id": 5043, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5043_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7974": {"pro_comp_id": 5043, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5043_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7975": {"pro_comp_id": 5044, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5044_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7976": {"pro_comp_id": 5044, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5044_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7977": {"pro_comp_id": 5044, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5044_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7978": {"pro_comp_id": 5045, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5045_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7979": {"pro_comp_id": 5045, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5045_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7980": {"pro_comp_id": 5045, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5045_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7981": {"pro_comp_id": 5046, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5046_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7982": {"pro_comp_id": 5046, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5046_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7983": {"pro_comp_id": 5046, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5046_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7984": {"pro_comp_id": 5047, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5047_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7985": {"pro_comp_id": 5047, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5047_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7986": {"pro_comp_id": 5047, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5047_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "7987": {"pro_comp_id": 5048, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5048_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "7988": {"pro_comp_id": 5048, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5048_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "7989": {"pro_comp_id": 5048, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5048_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "7990": {"pro_comp_id": 5049, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5049_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "7991": {"pro_comp_id": 5049, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5049_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "7992": {"pro_comp_id": 5049, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5049_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "7993": {"pro_comp_id": 5050, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5050_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "7994": {"pro_comp_id": 5050, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5050_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "7995": {"pro_comp_id": 5050, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5050_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "7996": {"pro_comp_id": 5051, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5051_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "7997": {"pro_comp_id": 5051, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5051_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "7998": {"pro_comp_id": 5051, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5051_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "7999": {"pro_comp_id": 5052, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5052_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8000": {"pro_comp_id": 5052, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5052_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8001": {"pro_comp_id": 5052, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5052_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8002": {"pro_comp_id": 5053, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5053_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8003": {"pro_comp_id": 5053, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5053_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8004": {"pro_comp_id": 5053, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5053_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8005": {"pro_comp_id": 5054, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5054_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8006": {"pro_comp_id": 5054, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5054_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8007": {"pro_comp_id": 5054, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5054_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8008": {"pro_comp_id": 5055, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5055_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8009": {"pro_comp_id": 5055, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5055_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8010": {"pro_comp_id": 5055, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5055_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8011": {"pro_comp_id": 5056, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5056_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8012": {"pro_comp_id": 5056, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5056_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8013": {"pro_comp_id": 5056, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5056_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8014": {"pro_comp_id": 5057, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5057_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8015": {"pro_comp_id": 5057, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5057_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8016": {"pro_comp_id": 5057, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5057_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8017": {"pro_comp_id": 5058, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5058_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8018": {"pro_comp_id": 5058, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5058_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8019": {"pro_comp_id": 5058, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5058_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8020": {"pro_comp_id": 5059, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5059_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8021": {"pro_comp_id": 5059, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5059_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8022": {"pro_comp_id": 5059, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5059_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCC(=O)NCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8023": {"pro_comp_id": 5060, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5060_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8024": {"pro_comp_id": 5060, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5060_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8025": {"pro_comp_id": 5060, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5060_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8026": {"pro_comp_id": 5061, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5061_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8027": {"pro_comp_id": 5061, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5061_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8028": {"pro_comp_id": 5061, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5061_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8029": {"pro_comp_id": 5062, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5062_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8030": {"pro_comp_id": 5062, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5062_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8031": {"pro_comp_id": 5062, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5062_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8032": {"pro_comp_id": 5063, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5063_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8033": {"pro_comp_id": 5063, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5063_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8034": {"pro_comp_id": 5063, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5063_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8035": {"pro_comp_id": 5064, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5064_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8036": {"pro_comp_id": 5064, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5064_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8037": {"pro_comp_id": 5064, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5064_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8038": {"pro_comp_id": 5065, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5065_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8039": {"pro_comp_id": 5065, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5065_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8040": {"pro_comp_id": 5065, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5065_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8041": {"pro_comp_id": 5066, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5066_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8042": {"pro_comp_id": 5066, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5066_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8043": {"pro_comp_id": 5066, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5066_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8044": {"pro_comp_id": 5067, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5067_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8045": {"pro_comp_id": 5067, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5067_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8046": {"pro_comp_id": 5067, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5067_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8047": {"pro_comp_id": 5068, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5068_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8048": {"pro_comp_id": 5068, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5068_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8049": {"pro_comp_id": 5068, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5068_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8050": {"pro_comp_id": 5069, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5069_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8051": {"pro_comp_id": 5069, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5069_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8052": {"pro_comp_id": 5069, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5069_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8053": {"pro_comp_id": 5070, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5070_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8054": {"pro_comp_id": 5070, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5070_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8055": {"pro_comp_id": 5070, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5070_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8056": {"pro_comp_id": 5071, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5071_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8057": {"pro_comp_id": 5071, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5071_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8058": {"pro_comp_id": 5071, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5071_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8059": {"pro_comp_id": 5072, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5072_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8060": {"pro_comp_id": 5072, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5072_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8061": {"pro_comp_id": 5072, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5072_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8062": {"pro_comp_id": 5073, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5073_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8063": {"pro_comp_id": 5073, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5073_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8064": {"pro_comp_id": 5073, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5073_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8065": {"pro_comp_id": 5074, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5074_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8066": {"pro_comp_id": 5074, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5074_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8067": {"pro_comp_id": 5074, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5074_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8068": {"pro_comp_id": 5075, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5075_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8069": {"pro_comp_id": 5075, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5075_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8070": {"pro_comp_id": 5075, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5075_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8071": {"pro_comp_id": 5076, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5076_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8072": {"pro_comp_id": 5076, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5076_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8073": {"pro_comp_id": 5076, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5076_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NCCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8074": {"pro_comp_id": 5077, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5077_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8075": {"pro_comp_id": 5077, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5077_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8076": {"pro_comp_id": 5077, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5077_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8077": {"pro_comp_id": 5078, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5078_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8078": {"pro_comp_id": 5078, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5078_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8079": {"pro_comp_id": 5078, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5078_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8080": {"pro_comp_id": 5079, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5079_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8081": {"pro_comp_id": 5079, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5079_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8082": {"pro_comp_id": 5079, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5079_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8083": {"pro_comp_id": 5080, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5080_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8084": {"pro_comp_id": 5080, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5080_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8085": {"pro_comp_id": 5080, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5080_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8086": {"pro_comp_id": 5081, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5081_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8087": {"pro_comp_id": 5081, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5081_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8088": {"pro_comp_id": 5081, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5081_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8089": {"pro_comp_id": 5082, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5082_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8090": {"pro_comp_id": 5082, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5082_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8091": {"pro_comp_id": 5082, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5082_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8092": {"pro_comp_id": 5083, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5083_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8093": {"pro_comp_id": 5083, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5083_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8094": {"pro_comp_id": 5083, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5083_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8095": {"pro_comp_id": 5084, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5084_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8096": {"pro_comp_id": 5084, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5084_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8097": {"pro_comp_id": 5084, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5084_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8098": {"pro_comp_id": 5085, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5085_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8099": {"pro_comp_id": 5085, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5085_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8100": {"pro_comp_id": 5085, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5085_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8101": {"pro_comp_id": 5086, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5086_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8102": {"pro_comp_id": 5086, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5086_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8103": {"pro_comp_id": 5086, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5086_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8104": {"pro_comp_id": 5087, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5087_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8105": {"pro_comp_id": 5087, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5087_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8106": {"pro_comp_id": 5087, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5087_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8107": {"pro_comp_id": 5088, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5088_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8108": {"pro_comp_id": 5088, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5088_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8109": {"pro_comp_id": 5088, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5088_protac.mol2", "smiles": "NC1=NC=CC=C1C1=NC2=CC=C(C3=CC=CC(CCNC(=O)CCOCCOCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=C3)N=C2N1C1=CC=C(C2(N)CCC2)C=C1", "label": -1}, "8110": {"pro_comp_id": 5089, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT1_P31749_249_lig_smina_out.mol2", "protac_path": "5089_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8111": {"pro_comp_id": 5089, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT2_P31751_249_lig_smina_out.mol2", "protac_path": "5089_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8112": {"pro_comp_id": 5089, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_249_lig_smina_out.mol2", "protac_path": "5089_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCC3=CC=CC(C4=CC=C5N=C(C6=CC=CN=C6N)N(C6=CC=C(C7(N)CCC7)C=C6)C5=N4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8113": {"pro_comp_id": 5090, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3_P36888_510_lig_smina_out.mol2", "protac_path": "5090_protac.mol2", "smiles": "NC1CCC(NC2=NC(NC3=CC=C(N4CCN(CCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=C3N=CN(C4CCCC4)C3=N2)CC1", "label": -1}, "8114": {"pro_comp_id": 5090, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3_P36888_510_lig_smina_out.mol2", "protac_path": "5090_protac.mol2", "smiles": "NC1CCC(NC2=NC(NC3=CC=C(N4CCN(CCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=C3N=CN(C4CCCC4)C3=N2)CC1", "label": -1}, "8115": {"pro_comp_id": 5090, "tar_path": "CDK9_P50750.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK9_P50750_510_lig_smina_out.mol2", "protac_path": "5090_protac.mol2", "smiles": "NC1CCC(NC2=NC(NC3=CC=C(N4CCN(CCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)=C3N=CN(C4CCCC4)C3=N2)CC1", "label": -1}, "8116": {"pro_comp_id": 5091, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_80_lig_smina_out.mol2", "war_path": "BTK_Q06187_511_lig_smina_out.mol2", "protac_path": "5091_protac.mol2", "smiles": "CC1=C(C2=NC(NC3=CC=C(N4CCC(CN5CCC(C6=CC=C(NC7CCC(=O)NC7=O)C=C6)CC5)CC4)C=C3)=C3N=C[NH]C3=N2)C=CC=C1N1CCN2C(=CC3=C2CC(C)(C)C3)C1=O", "label": -1}, "8117": {"pro_comp_id": 5091, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_80_lig_smina_out.mol2", "war_path": "BTK_Q06187_511_lig_smina_out.mol2", "protac_path": "5091_protac.mol2", "smiles": "CC1=C(C2=NC(NC3=CC=C(N4CCC(CN5CCC(C6=CC=C(NC7CCC(=O)NC7=O)C=C6)CC5)CC4)C=C3)=C3N=C[NH]C3=N2)C=CC=C1N1CCN2C(=CC3=C2CC(C)(C)C3)C1=O", "label": -1}, "8118": {"pro_comp_id": 5092, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5092_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8119": {"pro_comp_id": 5093, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5093_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8120": {"pro_comp_id": 5094, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5094_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8121": {"pro_comp_id": 5095, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5095_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8122": {"pro_comp_id": 5096, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5096_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8123": {"pro_comp_id": 5097, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5097_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8124": {"pro_comp_id": 5098, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5098_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8125": {"pro_comp_id": 5099, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5099_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8126": {"pro_comp_id": 5100, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5100_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8127": {"pro_comp_id": 5101, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5101_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8128": {"pro_comp_id": 5102, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5102_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8129": {"pro_comp_id": 5103, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5103_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCCC(=O)NCC5=CC=C(CNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C=C5)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8130": {"pro_comp_id": 5104, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5104_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCCC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8131": {"pro_comp_id": 5105, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5105_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCCCC(=O)NCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8132": {"pro_comp_id": 5106, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5106_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8133": {"pro_comp_id": 5107, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5107_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8134": {"pro_comp_id": 5108, "tar_path": "Wee1_P30291.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Wee1_P30291_138_lig_smina_out.mol2", "protac_path": "5108_protac.mol2", "smiles": "C=CCN1C(=O)C2=CN=C(NC3=CC=C(N4CCN(CCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)N=C2N1C1=CC=CC(C(C)(C)O)=N1", "label": -1}, "8135": {"pro_comp_id": 5109, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "DCAF1_Q9Y4B6.pdb", "e3_lig_path": "DCAF1_Q9Y4B6_97_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "5109_protac.mol2", "smiles": "C=CC(=O)N1C[C@H](C2=CC=C(C(=O)NCCOCCOCCNC(=O)COC3=CC=CC([C@@H](CCC4=CC=C(OC)C(OC)=C4)OC(=O)[C@@H]4CCCCN4C(=O)C(=O)C(C)(C)CC)=C3)C=C2)[C@@H]1C(=O)NC1=CC=CC2=CC=CN=C12", "label": -1}, "8136": {"pro_comp_id": 5110, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "DCAF1_Q9Y4B6.pdb", "e3_lig_path": "DCAF1_Q9Y4B6_97_lig_smina_out.mol2", "war_path": "FKBP12_P62942_50_lig_smina_out.mol2", "protac_path": "5110_protac.mol2", "smiles": "C=CC(=O)N1C[C@H](C2=CC=C(C(=O)NCCOCCOCCOCCNC(=O)COC3=CC=CC([C@@H](CCC4=CC=C(OC)C(OC)=C4)OC(=O)[C@@H]4CCCCN4C(=O)C(=O)C(C)(C)CC)=C3)C=C2)[C@@H]1C(=O)NC1=CC=CC2=CC=CN=C12", "label": -1}, "8137": {"pro_comp_id": 5111, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "DCAF1_Q9Y4B6.pdb", "e3_lig_path": "DCAF1_Q9Y4B6_97_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5111_protac.mol2", "smiles": "C=CC(=O)N1C[C@H](C2=CC=C(C(=O)NCCOCCOCCOCCNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C=C2)[C@@H]1C(=O)NC1=CC=CC2=CC=CN=C12", "label": -1}, "8138": {"pro_comp_id": 5112, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERalpha_P03372_512_lig_smina_out.mol2", "protac_path": "5112_protac.mol2", "smiles": "CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)CCC2=CN(CCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1)C1=CC=CC=C1", "label": -1}, "8139": {"pro_comp_id": 5113, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERalpha_P03372_512_lig_smina_out.mol2", "protac_path": "5113_protac.mol2", "smiles": "CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)CCC2=CN(CCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1)C1=CC=CC=C1", "label": -1}, "8140": {"pro_comp_id": 5114, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERalpha_P03372_512_lig_smina_out.mol2", "protac_path": "5114_protac.mol2", "smiles": "CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)CCC2=CN(CCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1)C1=CC=CC=C1", "label": -1}, "8141": {"pro_comp_id": 5115, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERalpha_P03372_512_lig_smina_out.mol2", "protac_path": "5115_protac.mol2", "smiles": "CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)CCC2=CN(CCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1)C1=CC=CC=C1", "label": -1}, "8142": {"pro_comp_id": 5116, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_512_lig_smina_out.mol2", "protac_path": "5116_protac.mol2", "smiles": "CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)CCC2=CN(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1)C1=CC=CC=C1", "label": -1}, "8143": {"pro_comp_id": 5117, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_512_lig_smina_out.mol2", "protac_path": "5117_protac.mol2", "smiles": "CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)CCC2=CN(CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1)C1=CC=CC=C1", "label": -1}, "8144": {"pro_comp_id": 5118, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_512_lig_smina_out.mol2", "protac_path": "5118_protac.mol2", "smiles": "CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)CCC2=CN(CCCC(=O)NCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1)C1=CC=CC=C1", "label": -1}, "8145": {"pro_comp_id": 5119, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_512_lig_smina_out.mol2", "protac_path": "5119_protac.mol2", "smiles": "CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)CCC2=CN(CCCC(=O)NCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1)C1=CC=CC=C1", "label": -1}, "8146": {"pro_comp_id": 5120, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERalpha_P03372_512_lig_smina_out.mol2", "protac_path": "5120_protac.mol2", "smiles": "CC/C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C(=O)CCC2=CN(CCCCCC(=O)NCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)N=N2)C=C1)C1=CC=CC=C1", "label": -1}, "8147": {"pro_comp_id": 5121, "tar_path": "HDAC4_P56524.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC4_P56524_513_lig_smina_out.mol2", "protac_path": "5121_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCC(F)(F)C3=CN=C(C4=CC=C(C(C(=O)NO)C5=CC=CC=C5F)C=C4)N=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8148": {"pro_comp_id": 5122, "tar_path": "HDAC4_P56524.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC4_P56524_513_lig_smina_out.mol2", "protac_path": "5122_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCC(F)(F)C3=CN=C(C4=CC=C(C(C(=O)NO)C5=CC=CC=C5F)C=C4)N=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8149": {"pro_comp_id": 5123, "tar_path": "HDAC4_P56524.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC4_P56524_513_lig_smina_out.mol2", "protac_path": "5123_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(F)(F)C3=CN=C(C4=CC=C(C(C(=O)NO)C5=CC=CC=C5F)C=C4)N=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8150": {"pro_comp_id": 5124, "tar_path": "HDAC4_P56524.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC4_P56524_514_lig_smina_out.mol2", "protac_path": "5124_protac.mol2", "smiles": "CCCN(CCCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)C[C@@H](C)NC(=O)C1=CC=C(C2=NOC(C(F)(F)F)=N2)C=C1", "label": -1}, "8151": {"pro_comp_id": 5125, "tar_path": "HDAC4_P56524.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC4_P56524_514_lig_smina_out.mol2", "protac_path": "5125_protac.mol2", "smiles": "CCCN(CCCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)C[C@@H](C)NC(=O)C1=CC=C(C2=NOC(C(F)(F)F)=N2)C=C1", "label": -1}, "8152": {"pro_comp_id": 5126, "tar_path": "HDAC4_P56524.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC4_P56524_514_lig_smina_out.mol2", "protac_path": "5126_protac.mol2", "smiles": "CCCN(CCCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)C[C@@H](C)NC(=O)C1=CC=C(C2=NOC(C(F)(F)F)=N2)C=C1", "label": -1}, "8153": {"pro_comp_id": 5127, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5127_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C\\C5=CC=C(OCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8154": {"pro_comp_id": 5128, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5128_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C\\C5=CC=C(OCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8155": {"pro_comp_id": 5129, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5129_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C\\C5=CC=C(OCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8156": {"pro_comp_id": 5130, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5130_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C\\C5=CC=C(OCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8157": {"pro_comp_id": 5131, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5131_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C\\C5=CC=C(OCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8158": {"pro_comp_id": 5132, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5132_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C\\C5=CC=C(OCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8159": {"pro_comp_id": 5133, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5133_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C\\C5=CC=C(OCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8160": {"pro_comp_id": 5134, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5134_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C\\C5=CC=C(OCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8161": {"pro_comp_id": 5135, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5135_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C\\C5=CC=C(OCCOCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8162": {"pro_comp_id": 5136, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5136_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C\\C5=CC=C(OCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8163": {"pro_comp_id": 5137, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5137_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C\\C5=CC=C(OCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8164": {"pro_comp_id": 5138, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5138_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C\\C5=CC=C(OCCOCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8165": {"pro_comp_id": 5139, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5139_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C/C5=CC=C(OCCOCC(=O)NCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8166": {"pro_comp_id": 5140, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5140_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C/C5=CC=C(OCCOCCOCC(=O)NCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8167": {"pro_comp_id": 5141, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5141_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C/C5=CC=C(OCCOCCOCCOCC(=O)NCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8168": {"pro_comp_id": 5142, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5142_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C/C5=CC=C(OCCOCCOCCOCCOCC(=O)NCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8169": {"pro_comp_id": 5143, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5143_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C/C5=CC=C(OCCOCCOCCOCCOCCOCC(=O)NCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8170": {"pro_comp_id": 5144, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5144_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C/C5=CC=C(OCCOCCOCCOCCOCCOCCOCC(=O)NCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8171": {"pro_comp_id": 5145, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5145_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C/C5=CC=C(OCC(=O)NCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8172": {"pro_comp_id": 5146, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5146_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C/C5=CC=C(OCC(=O)NCCCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8173": {"pro_comp_id": 5147, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5147_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C/C5=CC=C(OCC(=O)NCCCCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8174": {"pro_comp_id": 5148, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5148_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C/C5=CC=C(OCC(=O)NCCCCCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8175": {"pro_comp_id": 5149, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5149_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C/C5=CC=C(OCC(=O)NCCCCCCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8176": {"pro_comp_id": 5150, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5150_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N/N=C/C5=CC=C(OCC(=O)NCCCCCCCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8177": {"pro_comp_id": 5151, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5151_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8178": {"pro_comp_id": 5152, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5152_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)NCCC5=CC=C(OCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8179": {"pro_comp_id": 5153, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5153_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)NCCC5=CC=C(OCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8180": {"pro_comp_id": 5154, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5154_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)NCCC5=CC=C(OCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8181": {"pro_comp_id": 5155, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5155_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)NCCC5=CC=C(OCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8182": {"pro_comp_id": 5156, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5156_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)NCCC5=CC=C(OCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8183": {"pro_comp_id": 5157, "tar_path": "FGFR1_P11362.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FGFR1_P11362_515_lig_smina_out.mol2", "protac_path": "5157_protac.mol2", "smiles": "COC1=CC(CCC2=CC(NC(=O)C3=CC=C(N4C[C@H](C)N(CC(=O)NCCC5=CC=C(OCCOCCOCC(=O)NCC#CC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)[C@H](C)C4)C=C3)=N[NH]2)=CC(OC)=C1", "label": -1}, "8184": {"pro_comp_id": 5158, "tar_path": "FKBP12_P62942.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "FKBP12_F36V_P62942_146_lig_smina_out.mol2", "protac_path": "5158_protac.mol2", "smiles": "CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC=C1OCC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C)C1=CC(OC)=C(OC)C(OC)=C1", "label": -1}, "8185": {"pro_comp_id": 5159, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KEAP1_Q14145.pdb", "e3_lig_path": "KEAP1_Q14145_98_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5159_protac.mol2", "smiles": "COC1=CC([C@@H](CC(=O)O)C2=CC=C(C)C(CN3C[C@@H](C)OC4=CC(CCCCCCNC(=O)C[C@@H]5N=C(C6=CC=C(Cl)C=C6)C6=C(SC(C)=C6C)N6C(C)=NN=C56)=CC=C4S3(=O)=O)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8186": {"pro_comp_id": 5160, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KEAP1_Q14145.pdb", "e3_lig_path": "KEAP1_Q14145_98_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5160_protac.mol2", "smiles": "COC1=CC([C@@H](CC(=O)O)C2=CC=C(C)C(CN3C[C@@H](C)OC4=CC(CCCNC(=O)C[C@@H]5N=C(C6=CC=C(Cl)C=C6)C6=C(SC(C)=C6C)N6C(C)=NN=C56)=CC=C4S3(=O)=O)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8187": {"pro_comp_id": 5161, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KEAP1_Q14145.pdb", "e3_lig_path": "KEAP1_Q14145_98_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5161_protac.mol2", "smiles": "COC1=CC([C@@H](CC(=O)O)C2=CC=C(C)C(CN3C[C@@H](C)OC4=CC(CCCCNC(=O)C[C@@H]5N=C(C6=CC=C(Cl)C=C6)C6=C(SC(C)=C6C)N6C(C)=NN=C56)=CC=C4S3(=O)=O)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8188": {"pro_comp_id": 5162, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KEAP1_Q14145.pdb", "e3_lig_path": "KEAP1_Q14145_98_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5162_protac.mol2", "smiles": "COC1=CC([C@@H](CC(=O)O)C2=CC=C(C)C(CN3C[C@@H](C)OC4=CC(CCCCCNC(=O)C[C@@H]5N=C(C6=CC=C(Cl)C=C6)C6=C(SC(C)=C6C)N6C(C)=NN=C56)=CC=C4S3(=O)=O)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8189": {"pro_comp_id": 5163, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KEAP1_Q14145.pdb", "e3_lig_path": "KEAP1_Q14145_98_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5163_protac.mol2", "smiles": "COC1=CC([C@@H](CC(=O)O)C2=CC=C(C)C(CN3C[C@@H](C)OC4=CC(CCCOCCNC(=O)C[C@@H]5N=C(C6=CC=C(Cl)C=C6)C6=C(SC(C)=C6C)N6C(C)=NN=C56)=CC=C4S3(=O)=O)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8190": {"pro_comp_id": 5164, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KEAP1_Q14145.pdb", "e3_lig_path": "KEAP1_Q14145_98_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5164_protac.mol2", "smiles": "COC1=CC([C@@H](CC(=O)O)C2=CC=C(C)C(CN3C[C@@H](C)OC4=CC(CCCOCCOCCNC(=O)C[C@@H]5N=C(C6=CC=C(Cl)C=C6)C6=C(SC(C)=C6C)N6C(C)=NN=C56)=CC=C4S3(=O)=O)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8191": {"pro_comp_id": 5165, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KEAP1_Q14145.pdb", "e3_lig_path": "KEAP1_Q14145_98_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5165_protac.mol2", "smiles": "COC1=CC([C@@H](CC(=O)O)C2=CC=C(C)C(CN3C[C@@H](C)OC4=CC(CCCOCCOCCOCCNC(=O)C[C@@H]5N=C(C6=CC=C(Cl)C=C6)C6=C(SC(C)=C6C)N6C(C)=NN=C56)=CC=C4S3(=O)=O)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8192": {"pro_comp_id": 5166, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "KEAP1_Q14145.pdb", "e3_lig_path": "KEAP1_Q14145_99_lig_smina_out.mol2", "war_path": "BTK_C481S_Q06187_135_lig_smina_out.mol2", "protac_path": "5166_protac.mol2", "smiles": "COC1=CC(C(CC(=O)O)C2=CC=C(C)C(CN(C)S(=O)(=O)C3=CC=C(OCCCCCCNC(=O)CN4CCN(C(=O)C5=CC=C(NC6=NC(C7=CC=CC(NC(=O)C8=CC=C(C(C)(C)C)C=C8)=C7C)=CN(C)C6=O)C=C5)CC4)C=C3)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8193": {"pro_comp_id": 5167, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "KEAP1_Q14145.pdb", "e3_lig_path": "KEAP1_Q14145_98_lig_smina_out.mol2", "war_path": "BTK_C481S_Q06187_135_lig_smina_out.mol2", "protac_path": "5167_protac.mol2", "smiles": "COC1=CC(C(CC(=O)O)C2=CC=C(C)C(CN3C[C@@H](C)OC4=CC(CCCCCCN5CCN(C(=O)C6=CC=C(NC7=NC(C8=CC=CC(NC(=O)C9=CC=C(C(C)(C)C)C=C9)=C8C)=CN(C)C7=O)C=C6)CC5)=CC=C4S3(=O)=O)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8194": {"pro_comp_id": 5168, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "KEAP1_Q14145.pdb", "e3_lig_path": "KEAP1_Q14145_98_lig_smina_out.mol2", "war_path": "BTK_C481S_Q06187_135_lig_smina_out.mol2", "protac_path": "5168_protac.mol2", "smiles": "COC1=CC(C(CC(=O)O)C2=CC=C(C)C(CN3C[C@@H](C)OC4=CC(CCCN5CCN(C(=O)C6=CC=C(NC7=NC(C8=CC=CC(NC(=O)C9=CC=C(C(C)(C)C)C=C9)=C8C)=CN(C)C7=O)C=C6)CC5)=CC=C4S3(=O)=O)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8195": {"pro_comp_id": 5169, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "KEAP1_Q14145.pdb", "e3_lig_path": "KEAP1_Q14145_98_lig_smina_out.mol2", "war_path": "BTK_C481S_Q06187_135_lig_smina_out.mol2", "protac_path": "5169_protac.mol2", "smiles": "COC1=CC(C(CC(=O)O)C2=CC=C(C)C(CN3C[C@@H](C)OC4=CC(CCCCCC(=O)N5CCN(C(=O)C6=CC=C(NC7=NC(C8=CC=CC(NC(=O)C9=CC=C(C(C)(C)C)C=C9)=C8C)=CN(C)C7=O)C=C6)CC5)=CC=C4S3(=O)=O)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8196": {"pro_comp_id": 5170, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "KEAP1_Q14145.pdb", "e3_lig_path": "KEAP1_Q14145_98_lig_smina_out.mol2", "war_path": "BTK_C481S_Q06187_135_lig_smina_out.mol2", "protac_path": "5170_protac.mol2", "smiles": "COC1=CC(C(CC(=O)O)C2=CC=C(C)C(CN3C[C@@H](C)OC4=CC(CCCNC(=O)CCCCCN5CCN(C(=O)C6=CC=C(NC7=NC(C8=CC=CC(NC(=O)C9=CC=C(C(C)(C)C)C=C9)=C8C)=CN(C)C7=O)C=C6)CC5)=CC=C4S3(=O)=O)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8197": {"pro_comp_id": 5171, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_60_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_416_lig_smina_out.mol2", "protac_path": "5171_protac.mol2", "smiles": "COC1=CC([C@@H](CC(=O)O)C2=CC=C(C)C(CN3C[C@@H](C)OC4=CC(CCCCCCNC(=O)COC5=CC6=C7C(=CC=CC7=C5)C(=O)N(C5CCC(=O)NC5=O)C6=O)=CC=C4S3(=O)=O)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8198": {"pro_comp_id": 5172, "tar_path": "KEAP1_Q14145.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "KEAP1_Q14145_416_lig_smina_out.mol2", "protac_path": "5172_protac.mol2", "smiles": "COC1=CC([C@@H](CC(=O)O)C2=CC=C(C)C(CN3C[C@@H](C)OC4=CC(CCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)=CC=C4S3(=O)=O)=C2)=CC2=C1N(C)N=N2", "label": -1}, "8199": {"pro_comp_id": 5173, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5173_protac.mol2", "smiles": "CC1=NN(CC(=O)NCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)=C1/N=N/C1=CC=C(CNC(=O)C[C@@H]2N=C(C3=CC=C(Cl)C=C3)C3=C(SC(C)=C3C)N3C(C)=NN=C23)C=C1", "label": -1}, "8200": {"pro_comp_id": 5173, "tar_path": "BRD2_P25440.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "BRD2_P25440_18_lig_smina_out.mol2", "protac_path": "5173_protac.mol2", "smiles": "CC1=NN(CC(=O)NCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)=C1/N=N/C1=CC=C(CNC(=O)C[C@@H]2N=C(C3=CC=C(Cl)C=C3)C3=C(SC(C)=C3C)N3C(C)=NN=C23)C=C1", "label": -1}, "8201": {"pro_comp_id": 5174, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FAK_Q05397_516_lig_smina_out.mol2", "protac_path": "5174_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(C(=O)CN4N=C(C)C(/N=N/C5=CC=C(CNC(=O)CCC(=O)NC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)=C4C)CC3)C=C2)=NC=C1Cl", "label": -1}, "8202": {"pro_comp_id": 5174, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "AURKA_O14965_516_lig_smina_out.mol2", "protac_path": "5174_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(C(=O)CN4N=C(C)C(/N=N/C5=CC=C(CNC(=O)CCC(=O)NC6=CC=CC7=C6CN(C6CCC(=O)NC6=O)C7=O)C=C5)=C4C)CC3)C=C2)=NC=C1Cl", "label": -1}, "8203": {"pro_comp_id": 5175, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STAT3_P40763_517_lig_smina_out.mol2", "protac_path": "5175_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)OCC(=O)NC2=CC=C(C(=O)NCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1", "label": -1}, "8204": {"pro_comp_id": 5176, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STAT3_P40763_517_lig_smina_out.mol2", "protac_path": "5176_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)OCC(=O)NC2=CC=C(C(=O)NCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1", "label": -1}, "8205": {"pro_comp_id": 5177, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STAT3_P40763_517_lig_smina_out.mol2", "protac_path": "5177_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)OCC(=O)NC2=CC=C(C(=O)NCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1", "label": -1}, "8206": {"pro_comp_id": 5178, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STAT3_P40763_517_lig_smina_out.mol2", "protac_path": "5178_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)OCC(=O)NC2=CC=C(C(=O)NCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C=C1", "label": -1}, "8207": {"pro_comp_id": 5179, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STAT3_P40763_517_lig_smina_out.mol2", "protac_path": "5179_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)OCC(=O)NC2=CC=C(C(=O)N3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1", "label": -1}, "8208": {"pro_comp_id": 5180, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STAT3_P40763_517_lig_smina_out.mol2", "protac_path": "5180_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)OCC(=O)NC2=CC=C(C(=O)NCCCC(=O)N3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1", "label": -1}, "8209": {"pro_comp_id": 5181, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STAT3_P40763_517_lig_smina_out.mol2", "protac_path": "5181_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)OCC(=O)NC2=CC=C(C(=O)NCCCCCC(=O)N3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1", "label": -1}, "8210": {"pro_comp_id": 5182, "tar_path": "STAT3_P40763.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "STAT3_P40763_517_lig_smina_out.mol2", "protac_path": "5182_protac.mol2", "smiles": "CC1=CC=C(S(=O)(=O)OCC(=O)NC2=CC=C(C(=O)NCCCCCCCC(=O)N3CCN(C4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)C=C1", "label": -1}, "8211": {"pro_comp_id": 5183, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "5183_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOC5=CC=CC(CN6CCC(C7=CC=C8CN(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8212": {"pro_comp_id": 5183, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "5183_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOC5=CC=CC(CN6CCC(C7=CC=C8CN(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8213": {"pro_comp_id": 5184, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "5184_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOC5=CC=C(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)C=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8214": {"pro_comp_id": 5184, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "5184_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOC5=CC=C(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)C=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8215": {"pro_comp_id": 5185, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "5185_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOC5=CC=CC(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8216": {"pro_comp_id": 5185, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "5185_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOC5=CC=CC(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8217": {"pro_comp_id": 5186, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "5186_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOC5=CC=C(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)C=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8218": {"pro_comp_id": 5186, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "5186_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOCCOCCOC5=CC=C(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)C=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8219": {"pro_comp_id": 5187, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "5187_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCOC5=CC=CC(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8220": {"pro_comp_id": 5187, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "5187_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCOC5=CC=CC(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8221": {"pro_comp_id": 5188, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "5188_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCOC5=CC=C(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)C=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8222": {"pro_comp_id": 5188, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "5188_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCOC5=CC=C(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)C=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8223": {"pro_comp_id": 5189, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "5189_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8224": {"pro_comp_id": 5189, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "5189_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCCCCCOC5=CC=CC(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8225": {"pro_comp_id": 5190, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK4_P11802_32_lig_smina_out.mol2", "protac_path": "5190_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=C(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)C=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8226": {"pro_comp_id": 5190, "tar_path": "CDK6_Q00534.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK6_Q00534_32_lig_smina_out.mol2", "protac_path": "5190_protac.mol2", "smiles": "CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CCOC5=CC=C(CN6CCC(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)CC8=C7)CC6)C=C5)CC4)C=N3)N=C2N(C2CCCC2)C1=O", "label": -1}, "8233": {"pro_comp_id": 5194, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5194_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCOCCOCCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8234": {"pro_comp_id": 5194, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5194_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCOCCOCCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8235": {"pro_comp_id": 5195, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5195_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8236": {"pro_comp_id": 5195, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5195_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8237": {"pro_comp_id": 5196, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5196_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8238": {"pro_comp_id": 5196, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5196_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8239": {"pro_comp_id": 5197, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5197_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CC4=CC=C(CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8240": {"pro_comp_id": 5197, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5197_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CC4=CC=C(CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8241": {"pro_comp_id": 5198, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5198_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCOCCN4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8242": {"pro_comp_id": 5198, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5198_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCOCCN4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8243": {"pro_comp_id": 5199, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5199_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCCN4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8244": {"pro_comp_id": 5199, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5199_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCCN4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8251": {"pro_comp_id": 5203, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5203_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCOCCSC(C)(C)[C@@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "8252": {"pro_comp_id": 5203, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5203_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCOCCSC(C)(C)[C@@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "8253": {"pro_comp_id": 5204, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5204_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "8254": {"pro_comp_id": 5204, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5204_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "8255": {"pro_comp_id": 5205, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5205_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CC4=CC=C(CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C=C4)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "8256": {"pro_comp_id": 5205, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5205_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CC4=CC=C(CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C=C4)CC3)C=C2OC)=NC=C1C(F)(F)F", "label": -1}, "8257": {"pro_comp_id": 5206, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5206_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8258": {"pro_comp_id": 5206, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5206_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8259": {"pro_comp_id": 5207, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5207_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8260": {"pro_comp_id": 5207, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5207_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)C4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8261": {"pro_comp_id": 5208, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5208_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CC4=CC=C(CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8262": {"pro_comp_id": 5208, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5208_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CC4=CC=C(CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8263": {"pro_comp_id": 5209, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5209_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C(F)=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8264": {"pro_comp_id": 5209, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5209_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C(F)=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8265": {"pro_comp_id": 5210, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5210_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C(F)=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8266": {"pro_comp_id": 5210, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5210_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C(F)=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8267": {"pro_comp_id": 5211, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5211_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CC4=CC=C(CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C(F)=C5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8268": {"pro_comp_id": 5211, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5211_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CC4=CC=C(CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C(F)=C5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8269": {"pro_comp_id": 5212, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5212_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8270": {"pro_comp_id": 5212, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5212_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CCOCCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8271": {"pro_comp_id": 5213, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5213_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(C[C@H](C)SC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8272": {"pro_comp_id": 5213, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5213_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(C[C@H](C)SC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8273": {"pro_comp_id": 5214, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5214_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CC4=CC=CC(CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8274": {"pro_comp_id": 5214, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5214_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CC4=CC=CC(CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8275": {"pro_comp_id": 5215, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5215_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(C[C@H]4CC[C@H](CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)CC4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8276": {"pro_comp_id": 5215, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5215_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(C[C@H]4CC[C@H](CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)CC4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8277": {"pro_comp_id": 5216, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5216_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(C[C@H]4CC[C@@H](CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)CC4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8278": {"pro_comp_id": 5216, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5216_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(C[C@H]4CC[C@@H](CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)CC4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8279": {"pro_comp_id": 5217, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5217_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CC#CCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8280": {"pro_comp_id": 5217, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5217_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(C(=O)N3CCN(CC#CCSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8281": {"pro_comp_id": 5218, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5218_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(OCCOCCOCCOCCSC(C)(C)[C@@H](NC(=O)C3(F)CC3)C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C=C2OC)=NC=C1Cl", "label": -1}, "8282": {"pro_comp_id": 5218, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5218_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(OCCOCCOCCOCCSC(C)(C)[C@@H](NC(=O)C3(F)CC3)C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C=C2OC)=NC=C1Cl", "label": -1}, "8283": {"pro_comp_id": 5219, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5219_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(OCCOCCCSC(C)(C)[C@@H](NC(=O)C3(F)CC3)C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C=C2OC)=NC=C1Cl", "label": -1}, "8284": {"pro_comp_id": 5219, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5219_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(OCCOCCCSC(C)(C)[C@@H](NC(=O)C3(F)CC3)C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C=C2OC)=NC=C1Cl", "label": -1}, "8285": {"pro_comp_id": 5220, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5220_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(OC[C@H]3CC[C@H](CSC(C)(C)[C@@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8286": {"pro_comp_id": 5220, "tar_path": "LRRK2_Q5S007.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "LRRK2_G2019S_Q5S007_518_lig_smina_out.mol2", "protac_path": "5220_protac.mol2", "smiles": "CNC1=NC(NC2=CC=C(OC[C@H]3CC[C@H](CSC(C)(C)[C@@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8287": {"pro_comp_id": 5221, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5221_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8288": {"pro_comp_id": 5222, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5222_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCCOCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8289": {"pro_comp_id": 5223, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5223_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8290": {"pro_comp_id": 5224, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5224_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8291": {"pro_comp_id": 5225, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5225_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8292": {"pro_comp_id": 5226, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5226_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8293": {"pro_comp_id": 5227, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5227_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8294": {"pro_comp_id": 5228, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5228_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCCCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8295": {"pro_comp_id": 5229, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5229_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCCCCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8296": {"pro_comp_id": 5230, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5230_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCCCCCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8297": {"pro_comp_id": 5231, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5231_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8298": {"pro_comp_id": 5232, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5232_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCCCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8299": {"pro_comp_id": 5233, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5233_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCCCCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8300": {"pro_comp_id": 5234, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5234_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCCCCCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8301": {"pro_comp_id": 5235, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_179_lig_smina_out.mol2", "protac_path": "5235_protac.mol2", "smiles": "CN(C1=CC=CC=C1CNC1=NC(NC2=CC=C(N3CCN(CCCCCCCCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2)=NC=C1C(F)(F)F)S(C)(=O)=O", "label": -1}, "8308": {"pro_comp_id": 5238, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5238_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8309": {"pro_comp_id": 5238, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5238_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8310": {"pro_comp_id": 5239, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5239_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8311": {"pro_comp_id": 5239, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5239_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8312": {"pro_comp_id": 5240, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5240_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8313": {"pro_comp_id": 5240, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5240_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8314": {"pro_comp_id": 5241, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5241_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8315": {"pro_comp_id": 5241, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5241_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8316": {"pro_comp_id": 5242, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5242_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8317": {"pro_comp_id": 5242, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5242_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8318": {"pro_comp_id": 5243, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5243_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8319": {"pro_comp_id": 5243, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5243_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8320": {"pro_comp_id": 5244, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5244_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8321": {"pro_comp_id": 5244, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5244_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8322": {"pro_comp_id": 5245, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5245_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8323": {"pro_comp_id": 5245, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5245_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8324": {"pro_comp_id": 5246, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5246_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8325": {"pro_comp_id": 5246, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5246_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3)CC2)N=C1", "label": -1}, "8326": {"pro_comp_id": 5247, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5247_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8327": {"pro_comp_id": 5247, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5247_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8328": {"pro_comp_id": 5248, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5248_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8329": {"pro_comp_id": 5248, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5248_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8330": {"pro_comp_id": 5249, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5249_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8331": {"pro_comp_id": 5249, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5249_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8332": {"pro_comp_id": 5250, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5250_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8333": {"pro_comp_id": 5250, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5250_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8334": {"pro_comp_id": 5251, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5251_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8335": {"pro_comp_id": 5251, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5251_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8336": {"pro_comp_id": 5252, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5252_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8337": {"pro_comp_id": 5252, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5252_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8338": {"pro_comp_id": 5253, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5253_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8339": {"pro_comp_id": 5253, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5253_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8340": {"pro_comp_id": 5254, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5254_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8341": {"pro_comp_id": 5254, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5254_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8342": {"pro_comp_id": 5255, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5255_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCCCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8343": {"pro_comp_id": 5255, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5255_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(CCCCCCCCCC(=O)NC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8344": {"pro_comp_id": 5256, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5256_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)C#CC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8345": {"pro_comp_id": 5256, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5256_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)C#CC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8346": {"pro_comp_id": 5257, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5257_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)/C=C/C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8347": {"pro_comp_id": 5257, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5257_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)/C=C/C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8348": {"pro_comp_id": 5258, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5258_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)C5CC5C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8349": {"pro_comp_id": 5258, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5258_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)C5CC5C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8350": {"pro_comp_id": 5259, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5259_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)CCC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8351": {"pro_comp_id": 5259, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5259_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)CCC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8352": {"pro_comp_id": 5260, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5260_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)COC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8353": {"pro_comp_id": 5260, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5260_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)COC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8354": {"pro_comp_id": 5261, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5261_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)CNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8355": {"pro_comp_id": 5261, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5261_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)CNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8356": {"pro_comp_id": 5262, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5262_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)CNC5=CC=C6CN(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8357": {"pro_comp_id": 5262, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5262_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)CNC5=CC=C6CN(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8358": {"pro_comp_id": 5263, "tar_path": "CDK12_Q9NYV4.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK12_Q9NYV4_519_lig_smina_out.mol2", "protac_path": "5263_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)CNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8359": {"pro_comp_id": 5263, "tar_path": "CDK13_Q14004.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "CDK13_Q14004_519_lig_smina_out.mol2", "protac_path": "5263_protac.mol2", "smiles": "N#CC1=CC=C(N[C@H]2CC[C@H](N(C(=O)NCC3=CC=CC=C3)C3=CC=C(N4CCN(C(=O)CNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)CC6=C5)CC4)C=C3)CC2)N=C1", "label": -1}, "8360": {"pro_comp_id": 5264, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "5264_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCN4C=C(COC5=CC=C(N(C(=O)CCl)C(C(=O)NCCC6=CC=CC=C6)C6=CC=CS6)C=C5Cl)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "8361": {"pro_comp_id": 5265, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "5265_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCN4C=C(COC5=CC=C(N(C(=O)CCl)C(C(=O)NCCC6=CC=CC=C6)C6=CC=CS6)C=C5Cl)N=N4)=C3C2=O)C(=O)N1", "label": -1}, "8362": {"pro_comp_id": 5266, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "NSD2_O96028_520_lig_smina_out.mol2", "protac_path": "5266_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)C3=CC=C(NC(=O)C4=CC=C(CN(C(=O)C5=CC=C6NC(=O)COC6=C5)C5CC5)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8363": {"pro_comp_id": 5267, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "NSD2_O96028_520_lig_smina_out.mol2", "protac_path": "5267_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)C3=CC=C(NC(=O)C4=CC=C(CN(C(=O)C5=CC=C6NC(=O)COC6=C5)C5CC5)C=C4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8364": {"pro_comp_id": 5268, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NSD2_O96028_520_lig_smina_out.mol2", "protac_path": "5268_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCNC(=O)C4=CC=C(NC(=O)C5=CC=C(CN(C(=O)C6=CC=C7NC(=O)COC7=C6)C6CC6)C=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "8365": {"pro_comp_id": 5269, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NSD2_O96028_520_lig_smina_out.mol2", "protac_path": "5269_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCNC(=O)C4=CC=C(NC(=O)C5=CC=C(CN(C(=O)C6=CC=C7NC(=O)COC7=C6)C6CC6)C=C5)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "8366": {"pro_comp_id": 5270, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "NSD2_O96028_520_lig_smina_out.mol2", "protac_path": "5270_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)NCCCOC3=CC=C(NC(=O)C4=CC=C(CN(C(=O)C5=CC=C6NC(=O)COC6=C5)C5CC5)C=C4)N=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8367": {"pro_comp_id": 5271, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "NSD2_O96028_520_lig_smina_out.mol2", "protac_path": "5271_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCC(=O)NCCCOC3=CC=C(NC(=O)C4=CC=C(CN(C(=O)C5=CC=C6NC(=O)COC6=C5)C5CC5)C=C4)N=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8368": {"pro_comp_id": 5272, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NSD2_O96028_520_lig_smina_out.mol2", "protac_path": "5272_protac.mol2", "smiles": "O=C(CCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC1=CC=C(NC(=O)C2=CC=C(CN(C(=O)C3=CC=C4NC(=O)COC4=C3)C3CC3)C=C2)N=C1", "label": -1}, "8369": {"pro_comp_id": 5273, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NSD2_O96028_520_lig_smina_out.mol2", "protac_path": "5273_protac.mol2", "smiles": "O=C(CCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC1=CC=C(NC(=O)C2=CC=C(CN(C(=O)C3=CC=C4NC(=O)COC4=C3)C3CC3)C=C2)N=C1", "label": -1}, "8370": {"pro_comp_id": 5274, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NSD2_O96028_520_lig_smina_out.mol2", "protac_path": "5274_protac.mol2", "smiles": "O=C(CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOC1=CC=C(NC(=O)C2=CC=C(CN(C(=O)C3=CC=C4NC(=O)COC4=C3)C3CC3)C=C2)N=C1", "label": -1}, "8371": {"pro_comp_id": 5275, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "NSD2_O96028_520_lig_smina_out.mol2", "protac_path": "5275_protac.mol2", "smiles": "O=C(CCOCCOCCOCCNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)NCCCOC1=CC=C(NC(=O)C2=CC=C(CN(C(=O)C3=CC=C4NC(=O)COC4=C3)C3CC3)C=C2)N=C1", "label": -1}, "8372": {"pro_comp_id": 5276, "tar_path": "NSD2_O96028.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "NSD2_O96028_520_lig_smina_out.mol2", "protac_path": "5276_protac.mol2", "smiles": "O=C(CCCCNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1)NCCCOC1=CC=C(NC(=O)C2=CC=C(CN(C(=O)C3=CC=C4NC(=O)COC4=C3)C3CC3)C=C2)N=C1", "label": -1}, "8373": {"pro_comp_id": 5277, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_521_lig_smina_out.mol2", "protac_path": "5277_protac.mol2", "smiles": "COC1=CC=C(C(=O)NO)C=C1NC(=O)C1=CC=C(NC(=O)CCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "8374": {"pro_comp_id": 5278, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_521_lig_smina_out.mol2", "protac_path": "5278_protac.mol2", "smiles": "COC1=CC=C(C(=O)NO)C=C1NC(=O)C1=CC=C(NC(=O)CCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "8375": {"pro_comp_id": 5279, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_521_lig_smina_out.mol2", "protac_path": "5279_protac.mol2", "smiles": "COC1=CC=C(C(=O)NO)C=C1NC(=O)C1=CC=C(CNC(=O)CCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "8376": {"pro_comp_id": 5280, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_521_lig_smina_out.mol2", "protac_path": "5280_protac.mol2", "smiles": "CC1=CC=C(C(=O)NO)C=C1NCC1=CC=C(OCC2=CN(CCCCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": -1}, "8377": {"pro_comp_id": 5281, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_521_lig_smina_out.mol2", "protac_path": "5281_protac.mol2", "smiles": "COC1=CC=C(C(=O)NO)C=C1NCC1=CC=C(OCC2=CN(CCCCCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)N=N2)C=C1", "label": -1}, "8381": {"pro_comp_id": 5285, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_521_lig_smina_out.mol2", "protac_path": "5285_protac.mol2", "smiles": "O=C(COC1=CC=C(C(=O)NC2=CC(C(=O)NO)=CC=C2Cl)C=C1)NCCCOCCOCCOCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8382": {"pro_comp_id": 5286, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_521_lig_smina_out.mol2", "protac_path": "5286_protac.mol2", "smiles": "O=C(COC1=CC=C(C(=O)NC2=CC=CC(C(=O)NO)=C2)C=C1)NCCCOCCOCCOCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8383": {"pro_comp_id": 5287, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_521_lig_smina_out.mol2", "protac_path": "5287_protac.mol2", "smiles": "COC1=CC=C(C(=O)NO)C=C1NC(=O)C1=CC=C(NC(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1", "label": -1}, "8385": {"pro_comp_id": 5289, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ER_P03372_115_lig_smina_out.mol2", "protac_path": "5289_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)CO[C@H]3C[C@@]4(C)C(CC[C@@H]4O)C4CCC5=CC(O)=CC=C5C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8386": {"pro_comp_id": 5290, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ER_P03372_115_lig_smina_out.mol2", "protac_path": "5290_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CO[C@H]3C[C@@]4(C)C(CC[C@@H]4O)C4CCC5=CC(O)=CC=C5C43)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8387": {"pro_comp_id": 5291, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ER_P03372_115_lig_smina_out.mol2", "protac_path": "5291_protac.mol2", "smiles": "CC(=O)N(CCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)O[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(O)=CC=C3C21", "label": -1}, "8388": {"pro_comp_id": 5292, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ER_P03372_115_lig_smina_out.mol2", "protac_path": "5292_protac.mol2", "smiles": "CC(=O)N(CCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)O[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(O)=CC=C3C21", "label": -1}, "8389": {"pro_comp_id": 5293, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ER_P03372_115_lig_smina_out.mol2", "protac_path": "5293_protac.mol2", "smiles": "C[C@]12C[C@H](OCC(=O)NCCCOCCOCCOCCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C3C4=CC=C(O)C=C4CCC3C1CC[C@@H]2O", "label": -1}, "8390": {"pro_comp_id": 5294, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5294_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)COCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8391": {"pro_comp_id": 5295, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5295_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)CCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8392": {"pro_comp_id": 5296, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5296_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)COCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8393": {"pro_comp_id": 5297, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5297_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)CCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8394": {"pro_comp_id": 5298, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5298_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)COCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8395": {"pro_comp_id": 5299, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5299_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8396": {"pro_comp_id": 5300, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5300_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)CCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8397": {"pro_comp_id": 5301, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5301_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)COCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8398": {"pro_comp_id": 5302, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5302_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8399": {"pro_comp_id": 5303, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5303_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)CCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8400": {"pro_comp_id": 5304, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5304_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)CCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8401": {"pro_comp_id": 5305, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5305_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8402": {"pro_comp_id": 5306, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5306_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)CCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8403": {"pro_comp_id": 5307, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5307_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8404": {"pro_comp_id": 5308, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_231_lig_smina_out.mol2", "protac_path": "5308_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(CN3CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8405": {"pro_comp_id": 5309, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5309_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C(C4CCCN(C5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C=C3)N=C12", "label": -1}, "8406": {"pro_comp_id": 5310, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5310_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCOCCOCCCNC(=O)C4=CC=CC5=CN(C6=CC=C(C7CCCNC7)C=C6)N=C45)=C3C2=O)C(=O)N1", "label": -1}, "8407": {"pro_comp_id": 5311, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5311_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCOCCOCCOCCCNC(=O)C4=CC=CC5=CN(C6=CC=C(C7CCCNC7)C=C6)N=C45)=C3C2=O)C(=O)N1", "label": -1}, "8408": {"pro_comp_id": 5312, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5312_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCOCCOCCOCCOCCCNC(=O)C4=CC=CC5=CN(C6=CC=C(C7CCCNC7)C=C6)N=C45)=C3C2=O)C(=O)N1", "label": -1}, "8409": {"pro_comp_id": 5313, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5313_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCOCCOCCOCCOCCOCCCNC(=O)C4=CC=CC5=CN(C6=CC=C(C7CCCNC7)C=C6)N=C45)=C3C2=O)C(=O)N1", "label": -1}, "8410": {"pro_comp_id": 5314, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5314_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCOCCOCCOCCOCCOCCOCCCNC(=O)C4=CC=CC5=CN(C6=CC=C(C7CCCNC7)C=C6)N=C45)=C3C2=O)C(=O)N1", "label": -1}, "8411": {"pro_comp_id": 5315, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5315_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCCOCCOCCOCCOCCOCCOCCOCCCNC(=O)C4=CC=CC5=CN(C6=CC=C(C7CCCNC7)C=C6)N=C45)=C3C2=O)C(=O)N1", "label": -1}, "8412": {"pro_comp_id": 5316, "tar_path": "VHL_P40337.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "VHL_P40337_110_lig_smina_out.mol2", "protac_path": "5316_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCNC(=O)C/C=N/OCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8413": {"pro_comp_id": 5317, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5317_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CO/N=C/CNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8414": {"pro_comp_id": 5318, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5318_protac.mol2", "smiles": "O=C(CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8415": {"pro_comp_id": 5319, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5319_protac.mol2", "smiles": "O=C(CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCCNCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8416": {"pro_comp_id": 5320, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5320_protac.mol2", "smiles": "O=C(CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCCCNCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8417": {"pro_comp_id": 5321, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5321_protac.mol2", "smiles": "O=C(CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCCCCCNCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8418": {"pro_comp_id": 5322, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5322_protac.mol2", "smiles": "O=C(CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCOCCNCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8419": {"pro_comp_id": 5323, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5323_protac.mol2", "smiles": "O=C(CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCOCCOCCNCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8420": {"pro_comp_id": 5324, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5324_protac.mol2", "smiles": "O=C(CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCOCCOCCOCCNCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8421": {"pro_comp_id": 5325, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5325_protac.mol2", "smiles": "O=C(CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCOCCOCCOCCOCCNCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8422": {"pro_comp_id": 5326, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5326_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8423": {"pro_comp_id": 5327, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5327_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8424": {"pro_comp_id": 5328, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5328_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8425": {"pro_comp_id": 5329, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5329_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8426": {"pro_comp_id": 5330, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5330_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8427": {"pro_comp_id": 5331, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5331_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8428": {"pro_comp_id": 5332, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5332_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CNCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8429": {"pro_comp_id": 5333, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5333_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CNCCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8430": {"pro_comp_id": 5334, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5334_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CNCCCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8431": {"pro_comp_id": 5335, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5335_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CNCCCCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8432": {"pro_comp_id": 5336, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5336_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CNCCCCCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8433": {"pro_comp_id": 5337, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5337_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CNCCCCCCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8434": {"pro_comp_id": 5338, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5338_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CNCCCCCCCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8435": {"pro_comp_id": 5339, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5339_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CNCCCCCCCCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8436": {"pro_comp_id": 5340, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5340_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CNCCCCCCCCCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8437": {"pro_comp_id": 5341, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5341_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CNCCCCCCCCCCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8438": {"pro_comp_id": 5342, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5342_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CNCCCCCCCCCCCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8439": {"pro_comp_id": 5343, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5343_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)CNCCCCCCCCCCCCC(=O)N4CCN(C(=O)C5=CC(CC6=N[NH]C(=O)C7=CC=CC=C67)=CC=C5F)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8440": {"pro_comp_id": 5344, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5344_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCN1C=C(CN2CCN(C(=O)C3=CC(CC4=N[NH]C(=O)C5=CC=CC=C45)=CC=C3F)CC2)N=N1", "label": -1}, "8441": {"pro_comp_id": 5345, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5345_protac.mol2", "smiles": "O=C(COC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCN1C=C(CCCCC(=O)N2CCN(C(=O)C3=CC(CC4=N[NH]C(=O)C5=CC=CC=C45)=CC=C3F)CC2)N=N1", "label": -1}, "8442": {"pro_comp_id": 5346, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5346_protac.mol2", "smiles": "O=C(CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCOCCOCCOCCN1C=C(COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "8443": {"pro_comp_id": 5347, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_522_lig_smina_out.mol2", "protac_path": "5347_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOC3=CC=C(Cl)C=C3C(=O)NC3=CC=C([N+](=O)[O-])C=C3Cl)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8444": {"pro_comp_id": 5348, "tar_path": "AR-V7_P10275.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AR_P10275_522_lig_smina_out.mol2", "protac_path": "5348_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCN3C=C(CCOC4=CC=C(Cl)C=C4C(=O)NC4=CC=C([N+](=O)[O-])C=C4Cl)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8445": {"pro_comp_id": 5349, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5349_protac.mol2", "smiles": "CC(CC(=O)N1CCC(O)(CN2C=NC3=CC(NC(=O)CCC4CCN(C(=O)COCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8446": {"pro_comp_id": 5350, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5350_protac.mol2", "smiles": "CC(CC(=O)N1CCC(O)(CN2C=NC3=CC(NC(=O)CCC4CCN(C(=O)C5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)=CC=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8447": {"pro_comp_id": 5351, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5351_protac.mol2", "smiles": "CC(CC(=O)N1CCC(O)(CN2C=NC3=CC(NC(=O)CCC4CCN(C(=O)CCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8448": {"pro_comp_id": 5352, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5352_protac.mol2", "smiles": "CC(CC(=O)N1CCC(O)(CN2C=NC3=CC(NC(=O)CCC4CCN(C(=O)CCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8449": {"pro_comp_id": 5353, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5353_protac.mol2", "smiles": "CC(CC(=O)N1CCC(O)(CN2C=NC3=CC(NC(=O)CCC4CCN(C(=O)CCCCCOCCCCCOCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8450": {"pro_comp_id": 5354, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5354_protac.mol2", "smiles": "CC(CC(=O)N1CCC(O)(CN2C=NC3=CC(NC(=O)CCC4CCN(C(=O)CCCCCOCCCCCCOCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8451": {"pro_comp_id": 5355, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5355_protac.mol2", "smiles": "CC(CC(=O)N1CCC(O)(CN2C=NC3=CC(NC(=O)CCC4CCN(C(=O)CCCCCOCCCCOCCCCOCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8452": {"pro_comp_id": 5356, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5356_protac.mol2", "smiles": "CC(CC(=O)N1CCC(O)(CN2C=NC3=CC(NC(=O)CCC4CCN(C(=O)CCCCCOCCOCCOCCOCCOCCOCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=CC=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8453": {"pro_comp_id": 5357, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5357_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(C(=O)N5CCC(CCC(=O)NC6=CC=C7C(=O)N(CC8(O)CCN(C(=O)CC(C9=CC=CC=C9)C(F)(F)F)CC8)C=NC7=C6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "8454": {"pro_comp_id": 5358, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5358_protac.mol2", "smiles": "C[C@H](CC(=O)N1CCC(O)(CN2C=NC3=CC(NC(=O)CCC4CCN(C(=O)C5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)=CC=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8457": {"pro_comp_id": 5361, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5361_protac.mol2", "smiles": "C[C@H](CC(=O)N1CCC(O)(CN2C=NC3=CC(NC(=O)CCC4CCN(C(=O)CN5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)CC4)=CC=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8458": {"pro_comp_id": 5362, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5362_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC(F)=C(N4CCC(C(=O)N5CCC(CCC(=O)NC6=CC=C7C(=O)N(CC8(O)CCN(C(=O)CC(C9=CC=CC=C9)C(F)(F)F)CC8)C=NC7=C6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "8459": {"pro_comp_id": 5363, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_80_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5363_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC(F)=C(N4CCC(CN5CCC(CCC(=O)NC6=CC=C7C(=O)N(CC8(O)CCN(C(=O)CC(C9=CC=CC=C9)C(F)(F)F)CC8)C=NC7=C6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "8460": {"pro_comp_id": 5363, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_80_lig_smina_out.mol2", "war_path": "USP7_Q93009_523_lig_smina_out.mol2", "protac_path": "5363_protac.mol2", "smiles": "C[C@H](CC(=O)N1CCC(O)(CN2C=NC3=CC(NC(=O)CCC4CCN(CC5CCN(C6=CC7=C(C=C6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)=CC=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8462": {"pro_comp_id": 5365, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "5365_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "8463": {"pro_comp_id": 5366, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "5366_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(C(=O)NCCOCCOCCOCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "8464": {"pro_comp_id": 5367, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "5367_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(C(=O)NCCCCCCOCCCCCOCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)C=C4)C=C23)=C1F", "label": -1}, "8465": {"pro_comp_id": 5368, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "5368_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCCCOCCCCOCCCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)C=C4)C=C23)=C1F", "label": -1}, "8466": {"pro_comp_id": 5369, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "5369_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(C(=O)NCCOCCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)C=C4)C=C23)=C1F", "label": -1}, "8467": {"pro_comp_id": 5369, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_121_lig_smina_out.mol2", "protac_path": "5369_protac.mol2", "smiles": "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(CNC(=O)CCCCOCCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5CC6=CC=CC=C6C5=O)C=C4)C=C23)=C1F", "label": -1}, "8468": {"pro_comp_id": 5370, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_351_lig_smina_out.mol2", "protac_path": "5370_protac.mol2", "smiles": "CCN(C)S(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)C=C4)C=C23)=C1F", "label": -1}, "8469": {"pro_comp_id": 5371, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_351_lig_smina_out.mol2", "protac_path": "5371_protac.mol2", "smiles": "CCN(C)S(=O)(=O)NC1=CC=C(F)C(C(=O)C2=C[NH]C3=NC=C(C4=CN=C(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)N=C4)C=C23)=C1F", "label": -1}, "8470": {"pro_comp_id": 5372, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5372_protac.mol2", "smiles": "O=C(COC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8471": {"pro_comp_id": 5373, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5373_protac.mol2", "smiles": "O=C(CCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8472": {"pro_comp_id": 5374, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5374_protac.mol2", "smiles": "O=C(CCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8473": {"pro_comp_id": 5375, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5375_protac.mol2", "smiles": "O=C(CCCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8474": {"pro_comp_id": 5376, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5376_protac.mol2", "smiles": "O=C(CCCCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8475": {"pro_comp_id": 5377, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5377_protac.mol2", "smiles": "O=C(COC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8476": {"pro_comp_id": 5378, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5378_protac.mol2", "smiles": "O=C(CCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8477": {"pro_comp_id": 5379, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5379_protac.mol2", "smiles": "O=C(CCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8478": {"pro_comp_id": 5380, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5380_protac.mol2", "smiles": "O=C(CCCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8479": {"pro_comp_id": 5381, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5381_protac.mol2", "smiles": "O=C(CCCCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8480": {"pro_comp_id": 5382, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5382_protac.mol2", "smiles": "O=C(COC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8481": {"pro_comp_id": 5383, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5383_protac.mol2", "smiles": "O=C(CCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8482": {"pro_comp_id": 5384, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5384_protac.mol2", "smiles": "O=C(CCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8483": {"pro_comp_id": 5385, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5385_protac.mol2", "smiles": "O=C(CCCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8484": {"pro_comp_id": 5386, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5386_protac.mol2", "smiles": "O=C(CCCCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8485": {"pro_comp_id": 5387, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5387_protac.mol2", "smiles": "O=C(COC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8486": {"pro_comp_id": 5388, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5388_protac.mol2", "smiles": "O=C(CCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8487": {"pro_comp_id": 5389, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5389_protac.mol2", "smiles": "O=C(CCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8488": {"pro_comp_id": 5390, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5390_protac.mol2", "smiles": "O=C(CCCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8489": {"pro_comp_id": 5391, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5391_protac.mol2", "smiles": "O=C(CCCCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8490": {"pro_comp_id": 5392, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5392_protac.mol2", "smiles": "O=C(COC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8491": {"pro_comp_id": 5393, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5393_protac.mol2", "smiles": "O=C(CCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8492": {"pro_comp_id": 5394, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5394_protac.mol2", "smiles": "O=C(CCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8493": {"pro_comp_id": 5394, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_269_lig_smina_out.mol2", "protac_path": "5394_protac.mol2", "smiles": "O=C(CCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8494": {"pro_comp_id": 5395, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5395_protac.mol2", "smiles": "O=C(CCCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8495": {"pro_comp_id": 5396, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5396_protac.mol2", "smiles": "O=C(CCCCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8496": {"pro_comp_id": 5397, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5397_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)CCCCOC5=CC=C(CCNC(=O)C6=CC=CC(C(=O)NO)=C6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8497": {"pro_comp_id": 5398, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5398_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C5CCN(C(=O)CCCCOC6=CC=C(CCNC(=O)C7=CC=CC(C(=O)NO)=C7)C=C6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8498": {"pro_comp_id": 5399, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5399_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(CC5CCN(C(=O)CCCCOC6=CC=C(CCNC(=O)C7=CC=CC(C(=O)NO)=C7)C=C6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8499": {"pro_comp_id": 5400, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5400_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C5CN(C(=O)CCCCOC6=CC=C(CCNC(=O)C7=CC=CC(C(=O)NO)=C7)C=C6)C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8500": {"pro_comp_id": 5401, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5401_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(CC5CN(C(=O)CCCCOC6=CC=C(CCNC(=O)C7=CC=CC(C(=O)NO)=C7)C=C6)C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8501": {"pro_comp_id": 5402, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5402_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCC(N5CCN(C(=O)CCCCOC6=CC=C(CCNC(=O)C7=CC=CC(C(=O)NO)=C7)C=C6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8502": {"pro_comp_id": 5403, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5403_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCC(CN5CCN(C(=O)CCCCOC6=CC=C(CCNC(=O)C7=CC=CC(C(=O)NO)=C7)C=C6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8503": {"pro_comp_id": 5404, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5404_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CC(N5CCN(C(=O)CCCCOC6=CC=C(CCNC(=O)C7=CC=CC(C(=O)NO)=C7)C=C6)CC5)C4)=C3C2=O)C(=O)N1", "label": -1}, "8504": {"pro_comp_id": 5405, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5405_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CC(CN5CCN(C(=O)CCCCOC6=CC=C(CCNC(=O)C7=CC=CC(C(=O)NO)=C7)C=C6)CC5)C4)=C3C2=O)C(=O)N1", "label": -1}, "8505": {"pro_comp_id": 5406, "tar_path": "HDAC8_Q9BY41.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "HDAC8_Q9BY41_269_lig_smina_out.mol2", "protac_path": "5406_protac.mol2", "smiles": "O=C(CCCCOC1=CC=C(CCNC(=O)C2=CC=CC(C(=O)NO)=C2)C=C1)NCCCCCCNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "8506": {"pro_comp_id": 5407, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5407_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)C3=CC=C(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CN=C6)C=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8507": {"pro_comp_id": 5408, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5408_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)C3=CC=C(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CN=C6)C=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8508": {"pro_comp_id": 5409, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5409_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)C3=CC=C(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CN=C6)C=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8509": {"pro_comp_id": 5410, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5410_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)C3=CC=C(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CN=C6)C=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8510": {"pro_comp_id": 5411, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5411_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)C3=CC=C(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CN=C6)C=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8511": {"pro_comp_id": 5412, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5412_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C3=CC=C(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CN=C6)C=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8512": {"pro_comp_id": 5413, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5413_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)C3=CC=C(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CN=C6)C=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8513": {"pro_comp_id": 5414, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5414_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)C3=CC=CC(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CN=C6)C=C5)CC4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8514": {"pro_comp_id": 5415, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5415_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)C3=CC=CC(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CN=C6)C=C5)CC4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8515": {"pro_comp_id": 5416, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5416_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)C3=CC=CC(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CN=C6)C=C5)CC4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8516": {"pro_comp_id": 5417, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5417_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)C3=CC=CC(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CN=C6)C=C5)CC4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8517": {"pro_comp_id": 5418, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5418_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)C3=CC=CC(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CN=C6)C=C5)CC4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8518": {"pro_comp_id": 5419, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5419_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@@H](C)NC(=O)[C@H]3C[C@H](O)CN3C(=O)[C@H](NC(=O)CCCNC(=O)C3=CC=CC=C3CN3CCN(S(=O)(=O)C4=CC=C(NC(=S)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8519": {"pro_comp_id": 5420, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5420_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)C3=CC=CC=C3CN3CCN(S(=O)(=O)C4=CC=C(NC(=S)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8520": {"pro_comp_id": 5421, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5421_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)C3=CC=CC=C3CN3CCN(S(=O)(=O)C4=CC=C(NC(=S)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8521": {"pro_comp_id": 5422, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5422_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)C3=CC=CC=C3CN3CCN(S(=O)(=O)C4=CC=C(NC(=S)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8522": {"pro_comp_id": 5423, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5423_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)C3=CC=CC=C3CN3CCN(S(=O)(=O)C4=CC=C(NC(=S)NCC5=CC=CN=C5)C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8523": {"pro_comp_id": 5424, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5424_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@H]3C[C@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)C3=CC=C(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CN=C6)C=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8524": {"pro_comp_id": 5425, "tar_path": "NAMPT_P43490.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NAMPT_P43490_524_lig_smina_out.mol2", "protac_path": "5425_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)C3=CC=C(CN4CCN(S(=O)(=O)C5=CC=C(NC(=S)NCC6=CC=CC=C6)C=C5)CC4)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8525": {"pro_comp_id": 5426, "tar_path": "DCPS_Q96C86.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_29_lig_smina_out.mol2", "war_path": "DCPS_Q96C86_525_lig_smina_out.mol2", "protac_path": "5426_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)C(OCCOCCOCCOCCOCCOCCOC3=CC=CC(CN4CCC(COC5=CC=CC6=NC(N)=NC(N)=C56)CC4)=C3)=C2)SC=N1", "label": -1}, "8526": {"pro_comp_id": 5427, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5427_protac.mol2", "smiles": "CC1=CC(CNCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8527": {"pro_comp_id": 5428, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5428_protac.mol2", "smiles": "CC1=CC(CNCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8528": {"pro_comp_id": 5429, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5429_protac.mol2", "smiles": "CC1=CC(CNCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8529": {"pro_comp_id": 5430, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5430_protac.mol2", "smiles": "CC1=CC(CNCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8530": {"pro_comp_id": 5431, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5431_protac.mol2", "smiles": "CC1=CC(CNCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8531": {"pro_comp_id": 5432, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5432_protac.mol2", "smiles": "CC1=CC(CNCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8532": {"pro_comp_id": 5433, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5433_protac.mol2", "smiles": "CC1=CC(CNCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8533": {"pro_comp_id": 5434, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5434_protac.mol2", "smiles": "CC1=CC(CNCCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8534": {"pro_comp_id": 5435, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5435_protac.mol2", "smiles": "CC1=CC(CNCCCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8535": {"pro_comp_id": 5436, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5436_protac.mol2", "smiles": "CC1=CC(CNCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8536": {"pro_comp_id": 5437, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5437_protac.mol2", "smiles": "CC1=CC(CNCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8537": {"pro_comp_id": 5438, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5438_protac.mol2", "smiles": "CC1=CC(CNCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8538": {"pro_comp_id": 5439, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5439_protac.mol2", "smiles": "CC1=CC(CNCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8539": {"pro_comp_id": 5440, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5440_protac.mol2", "smiles": "CC1=CC(CNCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8540": {"pro_comp_id": 5441, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5441_protac.mol2", "smiles": "CC1=CC(CNCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8541": {"pro_comp_id": 5442, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5442_protac.mol2", "smiles": "CC1=CC(CNCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)C2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8542": {"pro_comp_id": 5443, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5443_protac.mol2", "smiles": "CC1=CC(CNCCCCN2CCN(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8543": {"pro_comp_id": 5444, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5444_protac.mol2", "smiles": "CC1=CC(CNCCCCCN2CCN(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8544": {"pro_comp_id": 5445, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5445_protac.mol2", "smiles": "CC1=CC(CNCCCCCCN2CCN(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8545": {"pro_comp_id": 5446, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5446_protac.mol2", "smiles": "CC1=CC(CNCCN2CCN(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8546": {"pro_comp_id": 5447, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5447_protac.mol2", "smiles": "CC1=CC(CNCCCN2CCN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8547": {"pro_comp_id": 5448, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5448_protac.mol2", "smiles": "CC1=CC(CNCCCN2CCN(CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)CC2)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8548": {"pro_comp_id": 5449, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5449_protac.mol2", "smiles": "CC1=CC(CNCCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8549": {"pro_comp_id": 5450, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5450_protac.mol2", "smiles": "CC1=CC(CNCCCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8550": {"pro_comp_id": 5451, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5451_protac.mol2", "smiles": "CC1=CC(CNCCCCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8551": {"pro_comp_id": 5452, "tar_path": "NSD3_Q9BZ95.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "NSD3_Q9BZ95_526_lig_smina_out.mol2", "protac_path": "5452_protac.mol2", "smiles": "CC1=CC(CNCCCCCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=CC(C)=C1C1=C(C2=CC=NC3=CC(F)=CC=C23)N(C)C=N1", "label": -1}, "8552": {"pro_comp_id": 5453, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "USP7_Q93009_527_lig_smina_out.mol2", "protac_path": "5453_protac.mol2", "smiles": "C[C@H](CC(=O)N1CCC(O)(CN2C=NC3=C(C4=CC=C(CNCCCCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)N(C)N=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8553": {"pro_comp_id": 5454, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "USP7_Q93009_527_lig_smina_out.mol2", "protac_path": "5454_protac.mol2", "smiles": "C[C@H](CC(=O)N1CCC(O)(CN2C=NC3=C(C4=CC=C(CNCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)N(C)N=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8554": {"pro_comp_id": 5455, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "USP7_Q93009_527_lig_smina_out.mol2", "protac_path": "5455_protac.mol2", "smiles": "C[C@H](CC(=O)N1CCC(O)(CN2C=NC3=C(C4=CC=C(CNCCCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)N(C)N=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8555": {"pro_comp_id": 5456, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "USP7_Q93009_527_lig_smina_out.mol2", "protac_path": "5456_protac.mol2", "smiles": "C[C@H](CC(=O)N1CCC(O)(CN2C=NC3=C(C4=CC=C(CNCCCCCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)N(C)N=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8556": {"pro_comp_id": 5457, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "USP7_Q93009_527_lig_smina_out.mol2", "protac_path": "5457_protac.mol2", "smiles": "C[C@H](CC(=O)N1CCC(O)(CN2C=NC3=C(C4=CC=C(CNCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)N(C)N=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8557": {"pro_comp_id": 5458, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "USP7_Q93009_527_lig_smina_out.mol2", "protac_path": "5458_protac.mol2", "smiles": "C[C@H](CC(=O)N1CCC(O)(CN2C=NC3=C(C4=CC=C(CNCCCCCCCCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C=C4)N(C)N=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8558": {"pro_comp_id": 5459, "tar_path": "USP7_Q93009.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "USP7_Q93009_527_lig_smina_out.mol2", "protac_path": "5459_protac.mol2", "smiles": "C[C@H](CC(=O)N1CCC(O)(CN2C=NC3=C(C4=CC=C(C5=CN(CCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)C=C4)N(C)N=C3C2=O)CC1)C1=CC=CC=C1", "label": -1}, "8567": {"pro_comp_id": 5468, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5468_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8568": {"pro_comp_id": 5469, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5469_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8569": {"pro_comp_id": 5470, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5470_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8570": {"pro_comp_id": 5471, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5471_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8571": {"pro_comp_id": 5472, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5472_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8572": {"pro_comp_id": 5473, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5473_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8573": {"pro_comp_id": 5474, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5474_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8574": {"pro_comp_id": 5475, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5475_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8575": {"pro_comp_id": 5476, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5476_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8576": {"pro_comp_id": 5477, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5477_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8577": {"pro_comp_id": 5478, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5478_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8578": {"pro_comp_id": 5479, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5479_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)C2CCN(C3CCN(C(=O)C[C@H](NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](C4=CC(C)=NO4)C(C)C)C4=CC=C(C5=C(C)N=CS5)C=C4)CC3)CC2)CC1", "label": -1}, "8579": {"pro_comp_id": 5480, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5480_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8580": {"pro_comp_id": 5481, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5481_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8581": {"pro_comp_id": 5482, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5482_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8582": {"pro_comp_id": 5483, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5483_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8583": {"pro_comp_id": 5484, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5484_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8584": {"pro_comp_id": 5485, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5485_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8585": {"pro_comp_id": 5486, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5486_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8586": {"pro_comp_id": 5487, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5487_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8587": {"pro_comp_id": 5488, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5488_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8588": {"pro_comp_id": 5489, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5489_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8589": {"pro_comp_id": 5490, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5490_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8590": {"pro_comp_id": 5491, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5491_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)C2CCN(C3CCN(C(=O)C[C@H](NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)C4=CC=C(C5=C(C)N=CS5)C=C4)CC3)CC2)CC1", "label": -1}, "8591": {"pro_comp_id": 5492, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5492_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)COCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8592": {"pro_comp_id": 5493, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5493_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8593": {"pro_comp_id": 5494, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5494_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)COCCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8594": {"pro_comp_id": 5495, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5495_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8595": {"pro_comp_id": 5496, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5496_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)COCCOCCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8596": {"pro_comp_id": 5497, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5497_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8597": {"pro_comp_id": 5498, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5498_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8598": {"pro_comp_id": 5499, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_24_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5499_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C2=CC(C)=NO2)C(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8599": {"pro_comp_id": 5500, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5500_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)COCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8600": {"pro_comp_id": 5501, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5501_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8601": {"pro_comp_id": 5502, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5502_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)COCCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8602": {"pro_comp_id": 5503, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5503_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8603": {"pro_comp_id": 5504, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5504_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)COCCOCCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8604": {"pro_comp_id": 5505, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5505_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8605": {"pro_comp_id": 5506, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5506_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8606": {"pro_comp_id": 5507, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_25_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5507_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCOCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)C2=CC=C(C3=C(C)N=CS3)C=C2)CC1", "label": -1}, "8607": {"pro_comp_id": 5508, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5508_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8608": {"pro_comp_id": 5509, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5509_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8609": {"pro_comp_id": 5510, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5510_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8610": {"pro_comp_id": 5511, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5511_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8611": {"pro_comp_id": 5512, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5512_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8612": {"pro_comp_id": 5513, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5513_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8613": {"pro_comp_id": 5514, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5514_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8614": {"pro_comp_id": 5515, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5515_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8615": {"pro_comp_id": 5516, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5516_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8616": {"pro_comp_id": 5517, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5517_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8617": {"pro_comp_id": 5518, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5518_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8618": {"pro_comp_id": 5519, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5519_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8619": {"pro_comp_id": 5520, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5520_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8620": {"pro_comp_id": 5521, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5521_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8621": {"pro_comp_id": 5522, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5522_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8622": {"pro_comp_id": 5523, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5523_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8623": {"pro_comp_id": 5524, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5524_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8624": {"pro_comp_id": 5525, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5525_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8625": {"pro_comp_id": 5526, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5526_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCCCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8626": {"pro_comp_id": 5527, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5527_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8627": {"pro_comp_id": 5528, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5528_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8628": {"pro_comp_id": 5529, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5529_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCOCCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8629": {"pro_comp_id": 5530, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5530_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCOCCOCCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8630": {"pro_comp_id": 5531, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_L858R_P00533_38_lig_smina_out.mol2", "protac_path": "5531_protac.mol2", "smiles": "COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1OCCCN1CCN(CCC(=O)NCCOCCOCCOCCOCCOCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "8646": {"pro_comp_id": 5547, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "5547_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8647": {"pro_comp_id": 5548, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "5548_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8648": {"pro_comp_id": 5549, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "5549_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "8651": {"pro_comp_id": 5552, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "5552_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "8652": {"pro_comp_id": 5553, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "5553_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCOCCOCCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8654": {"pro_comp_id": 5555, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "5555_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCOCCOCCOCCOC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8655": {"pro_comp_id": 5556, "tar_path": "AURKA_O14965.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "AURKA_O14965_239_lig_smina_out.mol2", "protac_path": "5556_protac.mol2", "smiles": "COC1=CC(NC2=NC=C3CN=C(C4=C(F)C=CC=C4OC)C4=CC(Cl)=CC=C4C3=N2)=CC=C1C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1=CC=C(C2=C(C)N=CS2)C=C1)C(C)(C)C", "label": -1}, "8657": {"pro_comp_id": 5558, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_530_lig_smina_out.mol2", "protac_path": "5558_protac.mol2", "smiles": "CN1N=CC(Cl)=C1C1=CC=C(C(=O)N[C@@H]2CN[C@H](CC(=O)NCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C[C@H]2C2=CC=CC(F)=C2)S1", "label": -1}, "8658": {"pro_comp_id": 5559, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_530_lig_smina_out.mol2", "protac_path": "5559_protac.mol2", "smiles": "CN1N=CC(Cl)=C1C1=CC=C(C(=O)N[C@@H]2CN[C@H](CC(=O)NCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C[C@H]2C2=CC=CC(F)=C2)S1", "label": -1}, "8659": {"pro_comp_id": 5560, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_530_lig_smina_out.mol2", "protac_path": "5560_protac.mol2", "smiles": "CN1N=CC(Cl)=C1C1=CC=C(C(=O)N[C@@H]2CN[C@H](CC(=O)NCCOCCOCCOCCOCCOCCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C[C@H]2C2=CC=CC(F)=C2)S1", "label": -1}, "8660": {"pro_comp_id": 5561, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_530_lig_smina_out.mol2", "protac_path": "5561_protac.mol2", "smiles": "CN1N=CC(Cl)=C1C1=CC=C(C(=O)N[C@@H]2CN[C@H](CC(=O)NC3=CC=C(OCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C[C@H]2C2=CC=CC(F)=C2)S1", "label": -1}, "8661": {"pro_comp_id": 5562, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_530_lig_smina_out.mol2", "protac_path": "5562_protac.mol2", "smiles": "CN1N=CC(Cl)=C1C1=CC=C(C(=O)N[C@@H]2CN[C@H](CC(=O)NC3=CC=C(OCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C[C@H]2C2=CC=CC(F)=C2)S1", "label": -1}, "8662": {"pro_comp_id": 5563, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_530_lig_smina_out.mol2", "protac_path": "5563_protac.mol2", "smiles": "CN1N=CC(Cl)=C1C1=CC=C(C(=O)N[C@@H]2CN[C@H](CC(=O)NC3=CC=C(OCCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C[C@H]2C2=CC=CC(F)=C2)S1", "label": -1}, "8663": {"pro_comp_id": 5564, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_530_lig_smina_out.mol2", "protac_path": "5564_protac.mol2", "smiles": "CN1N=CC(Cl)=C1C1=C(Cl)OC(C(=O)N[C@@H]2CN[C@H](CC(=O)NC3=CC=C(OCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C[C@H]2C2=CC=CC(F)=C2)=C1", "label": -1}, "8664": {"pro_comp_id": 5564, "tar_path": "AKT2_P31751.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT2_P31751_530_lig_smina_out.mol2", "protac_path": "5564_protac.mol2", "smiles": "CN1N=CC(Cl)=C1C1=C(Cl)OC(C(=O)N[C@@H]2CN[C@H](CC(=O)NC3=CC=C(OCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C[C@H]2C2=CC=CC(F)=C2)=C1", "label": -1}, "8665": {"pro_comp_id": 5564, "tar_path": "AKT3_Q9Y243.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT3_Q9Y243_530_lig_smina_out.mol2", "protac_path": "5564_protac.mol2", "smiles": "CN1N=CC(Cl)=C1C1=C(Cl)OC(C(=O)N[C@@H]2CN[C@H](CC(=O)NC3=CC=C(OCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C[C@H]2C2=CC=CC(F)=C2)=C1", "label": -1}, "8666": {"pro_comp_id": 5565, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_530_lig_smina_out.mol2", "protac_path": "5565_protac.mol2", "smiles": "CN1N=CC(Cl)=C1C1=CC=C(C(=O)N[C@@H]2CN[C@H](CC(=O)NC3=CC=C(OCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C[C@H]2C2=CC=CC(F)=C2)S1", "label": -1}, "8667": {"pro_comp_id": 5566, "tar_path": "AKT1_P31749.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "AKT1_P31749_530_lig_smina_out.mol2", "protac_path": "5566_protac.mol2", "smiles": "CN1N=CC(Cl)=C1C1=CC=C(C(=O)N[C@@H]2CN[C@H](CC(=O)NC3=CC=C(OCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3)C[C@H]2C2=CC=CC(F)=C2)S1", "label": -1}, "8668": {"pro_comp_id": 5567, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5567_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8669": {"pro_comp_id": 5568, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5568_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8670": {"pro_comp_id": 5569, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5569_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCC5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8671": {"pro_comp_id": 5570, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5570_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CN5C=C(CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8672": {"pro_comp_id": 5571, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5571_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CN5C=C(CCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8673": {"pro_comp_id": 5572, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5572_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CN5C=C(CCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8674": {"pro_comp_id": 5573, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5573_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCN5C=C(CCCCC(=O)N[C@H](C(=O)N6C[C@@H](O)C[C@@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8675": {"pro_comp_id": 5574, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5574_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCCN5C=C(CCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8676": {"pro_comp_id": 5575, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5575_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCCN5C=C(CCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8677": {"pro_comp_id": 5576, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5576_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCCN5C=C(CCCCCCCCC(=O)N[C@H](C(=O)N6C[C@@H](O)C[C@@H]6C(=O)NCC6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8678": {"pro_comp_id": 5577, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5577_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCC5=CN(CCOCCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8679": {"pro_comp_id": 5578, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5578_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCC5=CN(CCOCCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8680": {"pro_comp_id": 5579, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5579_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCC5=CN(CCOCCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8681": {"pro_comp_id": 5580, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5580_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCCC5=CN(CCOCCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8682": {"pro_comp_id": 5581, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5581_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCCCCCC5=CN(CCOCCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8683": {"pro_comp_id": 5582, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5582_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCCCCCC5=CN(CCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8684": {"pro_comp_id": 5583, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5583_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCCCCCC5=CN(CCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8685": {"pro_comp_id": 5584, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5584_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCCCCCC5=CN(CCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8686": {"pro_comp_id": 5585, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5585_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCCCCCC5=CN(CCOCCOCCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8687": {"pro_comp_id": 5586, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5586_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(C(=O)CCCCCCCCC5=CN(CCOCCOCCOCCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8688": {"pro_comp_id": 5587, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5587_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(CCCCC5=CN(CCOCCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8689": {"pro_comp_id": 5588, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_531_lig_smina_out.mol2", "protac_path": "5588_protac.mol2", "smiles": "CC1=CC(C)=C(CNC(=O)C2=CC(C3=CC=C(N4CCN(CCCCCCC5=CN(CCOCCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)=CC3=C2C=NN3C(C)C)C(=O)[NH]1", "label": -1}, "8690": {"pro_comp_id": 5589, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_219_lig_smina_out.mol2", "protac_path": "5589_protac.mol2", "smiles": "CC[C@@H](C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN(C(=O)CCCCCCCCC5=CN(CCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)C=C21", "label": -1}, "8691": {"pro_comp_id": 5590, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_219_lig_smina_out.mol2", "protac_path": "5590_protac.mol2", "smiles": "CC[C@@H](C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN(C(=O)CCCCCCCCC5=CN(CCOCCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)C=C21", "label": -1}, "8692": {"pro_comp_id": 5591, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_219_lig_smina_out.mol2", "protac_path": "5591_protac.mol2", "smiles": "CC[C@@H](C)N1C=C(C)C2=C(C(=O)NCC3=C(C)C=C(C)[NH]C3=O)C=C(C3=CC=C(N4CCN(C(=O)CCCCCCCCC5=CN(CCOCCOCCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)N=N5)CC4)N=C3)C=C21", "label": -1}, "8693": {"pro_comp_id": 5592, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_532_lig_smina_out.mol2", "protac_path": "5592_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(N3CCN(C(=O)CCCCCCCCC4=CN(CCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)N=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8694": {"pro_comp_id": 5593, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_532_lig_smina_out.mol2", "protac_path": "5593_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(N3CCN(C(=O)CCCCCCCCC4=CN(CCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)N=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8695": {"pro_comp_id": 5594, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EZH2_Q15910_532_lig_smina_out.mol2", "protac_path": "5594_protac.mol2", "smiles": "CCN(C1=CC(C2=CC=C(N3CCN(C(=O)CCCCCCCCC4=CN(CCOCCOCCOCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)N=N4)CC3)N=C2)=CC(C(=O)NCC2=C(C)C=C(C)[NH]C2=O)=C1C)C1CCOCC1", "label": -1}, "8696": {"pro_comp_id": 5595, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5595_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8697": {"pro_comp_id": 5595, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5595_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8698": {"pro_comp_id": 5595, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5595_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8699": {"pro_comp_id": 5596, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5596_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8700": {"pro_comp_id": 5596, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5596_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8701": {"pro_comp_id": 5596, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5596_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8702": {"pro_comp_id": 5597, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5597_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8703": {"pro_comp_id": 5597, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5597_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8704": {"pro_comp_id": 5597, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5597_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8705": {"pro_comp_id": 5598, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5598_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8706": {"pro_comp_id": 5598, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5598_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8707": {"pro_comp_id": 5598, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5598_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8708": {"pro_comp_id": 5599, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5599_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8709": {"pro_comp_id": 5599, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5599_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8710": {"pro_comp_id": 5599, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5599_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8711": {"pro_comp_id": 5600, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5600_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8712": {"pro_comp_id": 5600, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5600_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8713": {"pro_comp_id": 5600, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5600_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8714": {"pro_comp_id": 5601, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5601_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8715": {"pro_comp_id": 5601, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5601_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8716": {"pro_comp_id": 5601, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5601_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8717": {"pro_comp_id": 5602, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5602_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8718": {"pro_comp_id": 5602, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5602_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8719": {"pro_comp_id": 5602, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5602_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8720": {"pro_comp_id": 5603, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5603_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8721": {"pro_comp_id": 5603, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5603_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8722": {"pro_comp_id": 5603, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5603_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8723": {"pro_comp_id": 5604, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5604_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8724": {"pro_comp_id": 5604, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5604_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8725": {"pro_comp_id": 5604, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5604_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(C(=O)CCCCCCCCCCCCC(=O)NC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8726": {"pro_comp_id": 5605, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5605_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8727": {"pro_comp_id": 5605, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5605_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8728": {"pro_comp_id": 5605, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5605_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8729": {"pro_comp_id": 5606, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5606_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8730": {"pro_comp_id": 5606, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5606_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8731": {"pro_comp_id": 5606, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5606_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8732": {"pro_comp_id": 5607, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5607_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8733": {"pro_comp_id": 5607, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5607_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8734": {"pro_comp_id": 5607, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5607_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8735": {"pro_comp_id": 5608, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5608_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8736": {"pro_comp_id": 5608, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5608_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8737": {"pro_comp_id": 5608, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5608_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8738": {"pro_comp_id": 5609, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5609_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8739": {"pro_comp_id": 5609, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5609_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8740": {"pro_comp_id": 5609, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5609_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8741": {"pro_comp_id": 5610, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5610_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8742": {"pro_comp_id": 5610, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5610_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8743": {"pro_comp_id": 5610, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5610_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8744": {"pro_comp_id": 5611, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5611_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8745": {"pro_comp_id": 5611, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5611_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8746": {"pro_comp_id": 5611, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5611_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8747": {"pro_comp_id": 5612, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5612_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8748": {"pro_comp_id": 5612, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5612_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8749": {"pro_comp_id": 5612, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5612_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8750": {"pro_comp_id": 5613, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5613_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8751": {"pro_comp_id": 5613, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5613_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8752": {"pro_comp_id": 5613, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5613_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8753": {"pro_comp_id": 5614, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5614_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8754": {"pro_comp_id": 5614, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5614_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8755": {"pro_comp_id": 5614, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5614_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8756": {"pro_comp_id": 5615, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5615_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8757": {"pro_comp_id": 5615, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5615_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8758": {"pro_comp_id": 5615, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5615_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8759": {"pro_comp_id": 5616, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5616_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8760": {"pro_comp_id": 5616, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5616_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8761": {"pro_comp_id": 5616, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5616_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8762": {"pro_comp_id": 5617, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5617_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8763": {"pro_comp_id": 5617, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5617_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8764": {"pro_comp_id": 5617, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5617_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8765": {"pro_comp_id": 5618, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5618_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8766": {"pro_comp_id": 5618, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5618_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8767": {"pro_comp_id": 5618, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "EGFR_e19d_P00533_533_lig_smina_out.mol2", "protac_path": "5618_protac.mol2", "smiles": "C=CC(=O)NC1=CC=CC(NC2=NC(NC3=CC=C(N4CCN(CC(=O)NCCNC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)C=C3OC)=NC=C2C(F)(F)F)=C1", "label": -1}, "8777": {"pro_comp_id": 5628, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_535_lig_smina_out.mol2", "protac_path": "5628_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCC(=O)N4CCN(C5=NC=C(C6=CN=C7[NH]C=C(C(=O)C8=C(F)C=CC(NS(=O)(=O)N9CC[C@@H](F)C9)=C8F)C7=C6)C=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8778": {"pro_comp_id": 5629, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_535_lig_smina_out.mol2", "protac_path": "5629_protac.mol2", "smiles": "CN(CCNC(=O)CCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1=NC=C(C2=CN=C3[NH]C=C(C(=O)C4=C(F)C=CC(NS(=O)(=O)N5CC[C@@H](F)C5)=C4F)C3=C2)C=N1", "label": -1}, "8779": {"pro_comp_id": 5630, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_535_lig_smina_out.mol2", "protac_path": "5630_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCC(=O)N4CCC(CCCC(=O)N5CCN(C6=NC=C(C7=CN=C8[NH]C=C(C(=O)C9=C(F)C=CC(NS(=O)(=O)N%10CC[C@@H](F)C%10)=C9F)C8=C7)C=N6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8780": {"pro_comp_id": 5631, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_535_lig_smina_out.mol2", "protac_path": "5631_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCC(=O)N4CCC(CCCC(=O)N5CCN(C6=NC=C(C7=CN=C8[NH]C=C(C(=O)C9=C(F)C=CC(NS(=O)(=O)N%10CC[C@@H](F)C%10)=C9F)C8=C7)C=N6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8781": {"pro_comp_id": 5632, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_535_lig_smina_out.mol2", "protac_path": "5632_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCC(=O)N4CCC(CCCC(=O)N5CCN(C6=NC=C(C7=CN=C8[NH]C=C(C(=O)C9=C(F)C=CC(NS(=O)(=O)N%10CC[C@@H](F)C%10)=C9F)C8=C7)C=N6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8782": {"pro_comp_id": 5633, "tar_path": "BRAF_P15056.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "BRAF_V600E_P15056_535_lig_smina_out.mol2", "protac_path": "5633_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCOCCOCCOCCOCCC(=O)N4CCC(CCCC(=O)N5CCN(C6=NC=C(C7=CN=C8[NH]C=C(C(=O)C9=C(F)C=CC(NS(=O)(=O)N%10CC[C@@H](F)C%10)=C9F)C8=C7)C=N6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "8783": {"pro_comp_id": 5634, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5634_protac.mol2", "smiles": "CN1CCN(C2=CC=C(C3=CC=CC(CN4CCN(CCNC(=O)CCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=C3)C=C2NC(=O)C2=C[NH]C(=O)C=C2C(F)(F)F)CC1", "label": -1}, "8786": {"pro_comp_id": 5636, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5636_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8787": {"pro_comp_id": 5637, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5637_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCCCCCNC(=O)CNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8788": {"pro_comp_id": 5638, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5638_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCOCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8789": {"pro_comp_id": 5639, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5639_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCOCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8790": {"pro_comp_id": 5640, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5640_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8791": {"pro_comp_id": 5641, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5641_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8792": {"pro_comp_id": 5642, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5642_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8793": {"pro_comp_id": 5643, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5643_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8794": {"pro_comp_id": 5644, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5644_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8795": {"pro_comp_id": 5645, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5645_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCCCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8796": {"pro_comp_id": 5646, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5646_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8797": {"pro_comp_id": 5647, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5647_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8798": {"pro_comp_id": 5648, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5648_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8799": {"pro_comp_id": 5649, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5649_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCCCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8800": {"pro_comp_id": 5650, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5650_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCCCCCCC(=O)NCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8801": {"pro_comp_id": 5651, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5651_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(C(=S)SCCCCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8802": {"pro_comp_id": 5652, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5652_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(C(=S)SCCCCCCCCCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8803": {"pro_comp_id": 5653, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5653_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCC(=O)NC4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8804": {"pro_comp_id": 5654, "tar_path": "FAK_Q05397.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FAK_Q05397_536_lig_smina_out.mol2", "protac_path": "5654_protac.mol2", "smiles": "CNC(=O)C1=CC=CC=C1NC1=NC(NC2=CC=C(N3CCN(CCCCC(=O)NC4=CC=CC5=C4CN(C4CCC(=O)NC4=O)C5=O)CC3)C=C2OC)=NC=C1Cl", "label": -1}, "8805": {"pro_comp_id": 5655, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_T790M_P00533_537_lig_smina_out.mol2", "protac_path": "5655_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)COCCOCCN4N=C5[NH]C6=CC=CC=C6N=C5C4=O)=C3C2=O)C(=O)N1", "label": -1}, "8806": {"pro_comp_id": 5655, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_T790M_P00533_537_lig_smina_out.mol2", "protac_path": "5655_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)COCCOCCN4N=C5[NH]C6=CC=CC=C6N=C5C4=O)=C3C2=O)C(=O)N1", "label": -1}, "8807": {"pro_comp_id": 5656, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_538_lig_smina_out.mol2", "protac_path": "5656_protac.mol2", "smiles": "CN1C(=O)C(C(=O)NNCCOCCOCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=CC=CC=C21", "label": -1}, "8808": {"pro_comp_id": 5656, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_538_lig_smina_out.mol2", "protac_path": "5656_protac.mol2", "smiles": "CN1C(=O)C(C(=O)NNCCOCCOCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)=NC2=CC=CC=C21", "label": -1}, "8809": {"pro_comp_id": 5657, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_T790M_P00533_539_lig_smina_out.mol2", "protac_path": "5657_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)COCCOCCOCCNC(=O)C4=NC5=CC=CC=C5[NH]C4=O)=C3C2=O)C(=O)N1", "label": -1}, "8810": {"pro_comp_id": 5657, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_T790M_P00533_539_lig_smina_out.mol2", "protac_path": "5657_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)COCCOCCOCCNC(=O)C4=NC5=CC=CC=C5[NH]C4=O)=C3C2=O)C(=O)N1", "label": -1}, "8811": {"pro_comp_id": 5658, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_T790M_P00533_540_lig_smina_out.mol2", "protac_path": "5658_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)COCCOCCNNC(=O)C4=CC=C(/N=C5\\C(=O)NC6=CC=CC=C56)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "8812": {"pro_comp_id": 5658, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_T790M_P00533_540_lig_smina_out.mol2", "protac_path": "5658_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NC(=O)COCCOCCNNC(=O)C4=CC=C(/N=C5\\C(=O)NC6=CC=CC=C56)C=C4)=C3C2=O)C(=O)N1", "label": -1}, "8813": {"pro_comp_id": 5659, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_541_lig_smina_out.mol2", "protac_path": "5659_protac.mol2", "smiles": "CN1C(=O)/C(=N\\C2=CC=C(C(=O)NNCCOCCOCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C2=CC=CC=C21", "label": -1}, "8814": {"pro_comp_id": 5659, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_541_lig_smina_out.mol2", "protac_path": "5659_protac.mol2", "smiles": "CN1C(=O)/C(=N\\C2=CC=C(C(=O)NNCCOCCOCC(=O)NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C2)C2=CC=CC=C21", "label": -1}, "8815": {"pro_comp_id": 5660, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_542_lig_smina_out.mol2", "protac_path": "5660_protac.mol2", "smiles": "O=C(CSC1=NC2=CC=CC=C2O1)NNCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8816": {"pro_comp_id": 5660, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_P00533_542_lig_smina_out.mol2", "protac_path": "5660_protac.mol2", "smiles": "O=C(CSC1=NC2=CC=CC=C2O1)NNCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8817": {"pro_comp_id": 5661, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_T790M_P00533_543_lig_smina_out.mol2", "protac_path": "5661_protac.mol2", "smiles": "O=C(CSC1=NC2=CC=CC=C2S1)NNCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8818": {"pro_comp_id": 5661, "tar_path": "EGFR_L858R_P00533.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "EGFR_T790M_P00533_543_lig_smina_out.mol2", "protac_path": "5661_protac.mol2", "smiles": "O=C(CSC1=NC2=CC=CC=C2S1)NNCCOCCOCC(=O)NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8819": {"pro_comp_id": 5662, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5662_protac.mol2", "smiles": "O=C(CCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8820": {"pro_comp_id": 5663, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5663_protac.mol2", "smiles": "O=C(CCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8821": {"pro_comp_id": 5664, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5664_protac.mol2", "smiles": "O=C(CCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8822": {"pro_comp_id": 5665, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5665_protac.mol2", "smiles": "O=C(CCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8823": {"pro_comp_id": 5666, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5666_protac.mol2", "smiles": "O=C(CCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8824": {"pro_comp_id": 5667, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5667_protac.mol2", "smiles": "O=C(CCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8825": {"pro_comp_id": 5668, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5668_protac.mol2", "smiles": "O=C(CCCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8826": {"pro_comp_id": 5669, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5669_protac.mol2", "smiles": "O=C(CCCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8827": {"pro_comp_id": 5670, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5670_protac.mol2", "smiles": "O=C(CCCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8828": {"pro_comp_id": 5671, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5671_protac.mol2", "smiles": "O=C(CCCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8829": {"pro_comp_id": 5672, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5672_protac.mol2", "smiles": "O=C(CCCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8830": {"pro_comp_id": 5673, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5673_protac.mol2", "smiles": "O=C(CCCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8831": {"pro_comp_id": 5674, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5674_protac.mol2", "smiles": "O=C(COCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8832": {"pro_comp_id": 5675, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5675_protac.mol2", "smiles": "O=C(COCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8833": {"pro_comp_id": 5676, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5676_protac.mol2", "smiles": "O=C(COCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8834": {"pro_comp_id": 5677, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5677_protac.mol2", "smiles": "O=C(COCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8835": {"pro_comp_id": 5678, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5678_protac.mol2", "smiles": "O=C(COCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8836": {"pro_comp_id": 5679, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5679_protac.mol2", "smiles": "O=C(COCC(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8837": {"pro_comp_id": 5680, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5680_protac.mol2", "smiles": "O=C(/C=C/C(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8838": {"pro_comp_id": 5681, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5681_protac.mol2", "smiles": "O=C(/C=C/C(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8839": {"pro_comp_id": 5682, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5682_protac.mol2", "smiles": "O=C(/C=C/C(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8840": {"pro_comp_id": 5683, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5683_protac.mol2", "smiles": "O=C(/C=C/C(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8841": {"pro_comp_id": 5684, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5684_protac.mol2", "smiles": "O=C(/C=C/C(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8842": {"pro_comp_id": 5685, "tar_path": "STING_Q86WV6.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "STING_Q86WV6_544_lig_smina_out.mol2", "protac_path": "5685_protac.mol2", "smiles": "O=C(/C=C/C(=O)NC1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])O2)C=C1)NCCOCCOCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8843": {"pro_comp_id": 5686, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5686_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8844": {"pro_comp_id": 5687, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5687_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8845": {"pro_comp_id": 5688, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5688_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8846": {"pro_comp_id": 5689, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5689_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCCCCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8847": {"pro_comp_id": 5690, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5690_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCOCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8848": {"pro_comp_id": 5691, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5691_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCOCCOCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8849": {"pro_comp_id": 5692, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5692_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCOCCOCCOCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8850": {"pro_comp_id": 5693, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5693_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCOCCOCCOCCOCCNC(=O)CN1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8851": {"pro_comp_id": 5694, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5694_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCNC(=O)COC1=CC=C2C(=C1)CCCN2C(=O)CCl", "label": -1}, "8852": {"pro_comp_id": 5695, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5695_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCCNC(=O)COC1=CC=C2C(=C1)CCCN2C(=O)CCl", "label": -1}, "8853": {"pro_comp_id": 5696, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5696_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCCCNC(=O)COC1=CC=C2C(=C1)CCCN2C(=O)CCl", "label": -1}, "8854": {"pro_comp_id": 5697, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5697_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCCCCNC(=O)COC1=CC=C2C(=C1)CCCN2C(=O)CCl", "label": -1}, "8855": {"pro_comp_id": 5698, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5698_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCCCCCNC(=O)COC1=CC=C2C(=C1)CCCN2C(=O)CCl", "label": -1}, "8856": {"pro_comp_id": 5699, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5699_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCCCCCCNC(=O)COC1=CC=C2C(=C1)CCCN2C(=O)CCl", "label": -1}, "8857": {"pro_comp_id": 5700, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5700_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCOCCNC(=O)COC1=CC=C2C(=C1)CCCN2C(=O)CCl", "label": -1}, "8858": {"pro_comp_id": 5701, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5701_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCOCCOCCNC(=O)COC1=CC=C2C(=C1)CCCN2C(=O)CCl", "label": -1}, "8859": {"pro_comp_id": 5702, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5702_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCOCCOCCOCCNC(=O)COC1=CC=C2C(=C1)CCCN2C(=O)CCl", "label": -1}, "8860": {"pro_comp_id": 5703, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5703_protac.mol2", "smiles": "O=C(CCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1)NCCOCCOCCOCCOCCNC(=O)COC1=CC=C2C(=C1)CCCN2C(=O)CCl", "label": -1}, "8861": {"pro_comp_id": 5704, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5704_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCOCCN1C=C(CCCCC(=O)N2CCN(C(=O)C3=CC(CC4=N[NH]C(=O)C5=CC=CC=C45)=CC=C3F)CC2)N=N1", "label": -1}, "8862": {"pro_comp_id": 5705, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5705_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8863": {"pro_comp_id": 5706, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5706_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8864": {"pro_comp_id": 5707, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5707_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8865": {"pro_comp_id": 5708, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5708_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8866": {"pro_comp_id": 5709, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5709_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8867": {"pro_comp_id": 5710, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5710_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8868": {"pro_comp_id": 5711, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5711_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8869": {"pro_comp_id": 5712, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5712_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8870": {"pro_comp_id": 5713, "tar_path": "PARP2_Q9UGN5.pdb", "e3_ligase_path": "DCAF16_Q9NXF7.pdb", "e3_lig_path": "DCAF16_Q9NXF7_41_lig_smina_out.mol2", "war_path": "PARP2_Q9UGN5_22_lig_smina_out.mol2", "protac_path": "5713_protac.mol2", "smiles": "O=C(COC1=CC=C2C(=C1)CCCN2C(=O)CCl)NCCCCCCCCCC(=O)N1CCN(C(=O)C2=CC(CC3=N[NH]C(=O)C4=CC=CC=C34)=CC=C2F)CC1", "label": -1}, "8893": {"pro_comp_id": 5736, "tar_path": "DHFR_P00374.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "DHFR_P00374_546_lig_smina_out.mol2", "protac_path": "5736_protac.mol2", "smiles": "CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)O)C=C1", "label": -1}, "8894": {"pro_comp_id": 5737, "tar_path": "DHFR_P00374.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "DHFR_P00374_546_lig_smina_out.mol2", "protac_path": "5737_protac.mol2", "smiles": "CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCOCCNC(=O)COC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "8895": {"pro_comp_id": 5738, "tar_path": "DHFR_P00374.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "DHFR_P00374_546_lig_smina_out.mol2", "protac_path": "5738_protac.mol2", "smiles": "CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N[C@@H](CCC(=O)NCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)O)C=C1", "label": -1}, "8896": {"pro_comp_id": 5739, "tar_path": "DHFR_P00374.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "DHFR_P00374_546_lig_smina_out.mol2", "protac_path": "5739_protac.mol2", "smiles": "CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)NCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "8897": {"pro_comp_id": 5740, "tar_path": "DHFR_P00374.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "DHFR_P00374_546_lig_smina_out.mol2", "protac_path": "5740_protac.mol2", "smiles": "COC(=O)[C@H](CCC(=O)NCCCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NC(=O)C1=CC=C(N(C)CC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1", "label": -1}, "8899": {"pro_comp_id": 5742, "tar_path": "GRP94_P14625.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GRP94_P14625_393_lig_smina_out.mol2", "protac_path": "5742_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OCCCOC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "8900": {"pro_comp_id": 5742, "tar_path": "CDK1_P06493.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK1_P06493_393_lig_smina_out.mol2", "protac_path": "5742_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OCCCOC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "8901": {"pro_comp_id": 5742, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_393_lig_smina_out.mol2", "protac_path": "5742_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OCCCOC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "8902": {"pro_comp_id": 5743, "tar_path": "GRP94_P14625.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GRP94_P14625_393_lig_smina_out.mol2", "protac_path": "5743_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OCCCCOC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "8903": {"pro_comp_id": 5743, "tar_path": "CDK1_P06493.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK1_P06493_393_lig_smina_out.mol2", "protac_path": "5743_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OCCCCOC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "8904": {"pro_comp_id": 5743, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_393_lig_smina_out.mol2", "protac_path": "5743_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OCCCCOC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "8905": {"pro_comp_id": 5744, "tar_path": "GRP94_P14625.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GRP94_P14625_393_lig_smina_out.mol2", "protac_path": "5744_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OCCCCCOC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "8906": {"pro_comp_id": 5744, "tar_path": "CDK1_P06493.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK1_P06493_393_lig_smina_out.mol2", "protac_path": "5744_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OCCCCCOC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "8907": {"pro_comp_id": 5744, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_393_lig_smina_out.mol2", "protac_path": "5744_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OCCCCCOC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "8908": {"pro_comp_id": 5745, "tar_path": "GRP94_P14625.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "GRP94_P14625_393_lig_smina_out.mol2", "protac_path": "5745_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OCCCCCCOC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "8909": {"pro_comp_id": 5745, "tar_path": "CDK1_P06493.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK1_P06493_393_lig_smina_out.mol2", "protac_path": "5745_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OCCCCCCOC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "8910": {"pro_comp_id": 5745, "tar_path": "CDK4_P11802.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "CDK4_P11802_393_lig_smina_out.mol2", "protac_path": "5745_protac.mol2", "smiles": "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)OCCCCCCOC(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)C[C@H]4[C@]3(C)CC[C@@]21C", "label": -1}, "8911": {"pro_comp_id": 5746, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_100_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5746_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCNC1=CC=C(C(=O)NC3CCC(=O)NC3=O)C(F)=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "8912": {"pro_comp_id": 5747, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_100_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5747_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC1=CC=C(C(=O)NC3CCC(=O)NC3=O)C(F)=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "8913": {"pro_comp_id": 5748, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_100_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5748_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCNC1=CC=C(C(=O)NC3CCC(=O)NC3=O)C(F)=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "8914": {"pro_comp_id": 5749, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_100_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5749_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCNC1=CC=C(C(=O)NC3CCC(=O)NC3=O)C(F)=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "8915": {"pro_comp_id": 5750, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_100_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5750_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCCCCCNC1=CC=C(C(=O)NC3CCC(=O)NC3=O)C(F)=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "8916": {"pro_comp_id": 5751, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_100_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5751_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCNC1=CC=C(C(=O)NC3CCC(=O)NC3=O)C(F)=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "8917": {"pro_comp_id": 5752, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_100_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5752_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCOCCOCCNC1=CC=C(C(=O)NC3CCC(=O)NC3=O)C(F)=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "8918": {"pro_comp_id": 5753, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_100_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5753_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1CCN(C3=CC=C(C(=O)NC4CCC(=O)NC4=O)C(F)=C3)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "8919": {"pro_comp_id": 5754, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_100_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5754_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)N1CCC3(CC1)CCN(C1=CC=C(C(=O)NC4CCC(=O)NC4=O)C(F)=C1)CC3)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "8920": {"pro_comp_id": 5755, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_100_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5755_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1CCN(C3=CC=C(N(C)C4=CC=C(C(=O)NC5CCC(=O)NC5=O)C(F)=C4)C=C3)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "8921": {"pro_comp_id": 5756, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_101_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5756_protac.mol2", "smiles": "COC1=CC(N2CCC(CNC(=O)C[C@@H]3N=C(C4=CC=C(Cl)C=C4)C4=C(SC(C)=C4C)N4C(C)=NN=C34)CC2)=CC=C1C(=O)NC1CCC(=O)NC1=O", "label": -1}, "8922": {"pro_comp_id": 5757, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_102_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5757_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCC1CCN(C3=CC=C(C(=O)NC4CCC(=O)NC4=O)C=C3)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "8923": {"pro_comp_id": 5758, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_100_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_264_lig_smina_out.mol2", "protac_path": "5758_protac.mol2", "smiles": "O=C(CCCCCCNC(=O)C1=CC=C(NC(=O)CCCCCCCNC(=O)CNC2=CC=C(C(=O)NC3CCC(=O)NC3=O)C(F)=C2)C=C1)NO", "label": -1}, "8924": {"pro_comp_id": 5759, "tar_path": "HDAC6_Q9UBN7.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_101_lig_smina_out.mol2", "war_path": "HDAC6_Q9UBN7_264_lig_smina_out.mol2", "protac_path": "5759_protac.mol2", "smiles": "COC1=CC(NCC(=O)NCCCCCCCC(=O)NC2=CC=C(C(=O)NCCCCCCC(=O)NO)C=C2)=CC=C1C(=O)NC1CCC(=O)NC1=O", "label": -1}, "8925": {"pro_comp_id": 5760, "tar_path": "REXO4_Q9GZR2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "REXO4_Q9GZR2_548_lig_smina_out.mol2", "protac_path": "5760_protac.mol2", "smiles": "CN1C2=CC=C(F)C=C2C(=O)N2CCC3=C([NH]C4=CC=C(OCCCNC(=O)CCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C34)C21", "label": -1}, "8926": {"pro_comp_id": 5761, "tar_path": "REXO4_Q9GZR2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "REXO4_Q9GZR2_548_lig_smina_out.mol2", "protac_path": "5761_protac.mol2", "smiles": "CN1C2=CC=C(F)C=C2C(=O)N2CCC3=C([NH]C4=CC=C(OCCCNC(=O)CCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C34)C21", "label": -1}, "8927": {"pro_comp_id": 5762, "tar_path": "REXO4_Q9GZR2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "REXO4_Q9GZR2_548_lig_smina_out.mol2", "protac_path": "5762_protac.mol2", "smiles": "CN1C2=CC=C(F)C=C2C(=O)N2CCC3=C([NH]C4=CC=C(OCCCNC(=O)CCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C34)C21", "label": -1}, "8928": {"pro_comp_id": 5763, "tar_path": "REXO4_Q9GZR2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "REXO4_Q9GZR2_548_lig_smina_out.mol2", "protac_path": "5763_protac.mol2", "smiles": "CN1C2=CC=C(F)C=C2C(=O)N2CCC3=C([NH]C4=CC=C(OCCCNC(=O)CCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C34)C21", "label": -1}, "8929": {"pro_comp_id": 5764, "tar_path": "REXO4_Q9GZR2.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "REXO4_Q9GZR2_548_lig_smina_out.mol2", "protac_path": "5764_protac.mol2", "smiles": "CN1C2=CC=C(F)C=C2C(=O)N2CCC3=C([NH]C4=CC=C(OCCCNC(=O)CCCCCCCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)C=C34)C21", "label": -1}, "8930": {"pro_comp_id": 5765, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_103_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5765_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(OCCOCCOCCOCCNC3=CC(OS(=O)(=O)F)=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "8931": {"pro_comp_id": 5766, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5766_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CCN(C(=O)C6=CC(CC7=N[NH]C(=O)C8=CC=CC=C78)=CC=C6F)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "8932": {"pro_comp_id": 5767, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5767_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CCN5CCN(C(=O)C6=CC(CC7=N[NH]C(=O)C8=CC=CC=C78)=CC=C6F)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "8933": {"pro_comp_id": 5768, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5768_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CCC(CN6CCN(C(=O)C7=CC(CC8=N[NH]C(=O)C9=CC=CC=C89)=CC=C7F)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "8934": {"pro_comp_id": 5769, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5769_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CCC(CCN6CCN(C(=O)C7=CC(CC8=N[NH]C(=O)C9=CC=CC=C89)=CC=C7F)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "8935": {"pro_comp_id": 5770, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5770_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CC(CN5CCC(CN6CCN(C(=O)C7=CC(CC8=N[NH]C(=O)C9=CC=CC=C89)=CC=C7F)CC6)CC5)C4)C=C3C2=O)C(=O)N1", "label": -1}, "8936": {"pro_comp_id": 5771, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5771_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CCC(CN6CCN(C(=O)C7=CC(CC8=N[NH]C(=O)C9=CC=CC=C89)=CC=C7F)CC6)CC5)C4)C=C3C2=O)C(=O)N1", "label": -1}, "8937": {"pro_comp_id": 5772, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5772_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CC(CN5CCC(CCN6CCN(C(=O)C7=CC(CC8=N[NH]C(=O)C9=CC=CC=C89)=CC=C7F)CC6)CC5)C4)C=C3C2=O)C(=O)N1", "label": -1}, "8938": {"pro_comp_id": 5773, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5773_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CN5CCC(CCN6CCN(C(=O)C7=CC(CC8=N[NH]C(=O)C9=CC=CC=C89)=CC=C7F)CC6)CC5)C4)C=C3C2=O)C(=O)N1", "label": -1}, "8939": {"pro_comp_id": 5774, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_22_lig_smina_out.mol2", "protac_path": "5774_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=C(N4CCC(CCN5CCC(CCN6CCN(C(=O)C7=CC(CC8=N[NH]C(=O)C9=CC=CC=C89)=CC=C7F)CC6)CC5)CC4)C=C3C2=O)C(=O)N1", "label": -1}, "8940": {"pro_comp_id": 5775, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5775_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C4)C=C3)N=C12", "label": -1}, "8941": {"pro_comp_id": 5776, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5776_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CC5CN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)C4)C=C3)N=C12", "label": -1}, "8942": {"pro_comp_id": 5777, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5777_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)C5)C4)C=C3)N=C12", "label": -1}, "8943": {"pro_comp_id": 5778, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5778_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C4)C=C3)N=C12", "label": -1}, "8944": {"pro_comp_id": 5779, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5779_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CCC5CCN(C6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C4)C=C3)N=C12", "label": -1}, "8945": {"pro_comp_id": 5780, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5780_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CC5CCN(CC6CN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)C6)CC5)C4)C=C3)N=C12", "label": -1}, "8946": {"pro_comp_id": 5781, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5781_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CC5CCN(CC6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)C6)CC5)C4)C=C3)N=C12", "label": -1}, "8947": {"pro_comp_id": 5782, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5782_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CC5CCN(CC6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)C4)C=C3)N=C12", "label": -1}, "8948": {"pro_comp_id": 5783, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5783_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CCC5CCN(CC6CN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)C6)CC5)C4)C=C3)N=C12", "label": -1}, "8949": {"pro_comp_id": 5784, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5784_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CCC5CCN(CC6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)C4)C=C3)N=C12", "label": -1}, "8950": {"pro_comp_id": 5785, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5785_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CCC5CCN(CCC6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)C4)C=C3)N=C12", "label": -1}, "8951": {"pro_comp_id": 5786, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5786_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CCC5CCN(CCC6CCN(C7=CC8=C(C=C7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)C4)C=C3)N=C12", "label": -1}, "8952": {"pro_comp_id": 5787, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5787_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CCC5CCN(CCC6CCN(C7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)C4)C=C3)N=C12", "label": -1}, "8953": {"pro_comp_id": 5788, "tar_path": "PARP1_P09874.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PARP1_P09874_21_lig_smina_out.mol2", "protac_path": "5788_protac.mol2", "smiles": "NC(=O)C1=CC=CC2=CN(C3=CC=C([C@@H]4CCCN(CC5CCN(CC6CCN(CC7CN(C8=CC=C9C(=O)N(C%10CCC(=O)NC%10=O)C(=O)C9=C8)C7)CC6)CC5)C4)C=C3)N=C12", "label": -1}, "8954": {"pro_comp_id": 5789, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5789_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8955": {"pro_comp_id": 5790, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5790_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8956": {"pro_comp_id": 5791, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5791_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8957": {"pro_comp_id": 5792, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5792_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8958": {"pro_comp_id": 5793, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5793_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8959": {"pro_comp_id": 5794, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5794_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8960": {"pro_comp_id": 5794, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTP1B_P18031_549_lig_smina_out.mol2", "protac_path": "5794_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8961": {"pro_comp_id": 5795, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5795_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8962": {"pro_comp_id": 5795, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTP1B_P18031_549_lig_smina_out.mol2", "protac_path": "5795_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8963": {"pro_comp_id": 5796, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5796_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8964": {"pro_comp_id": 5796, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTP1B_P18031_549_lig_smina_out.mol2", "protac_path": "5796_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8965": {"pro_comp_id": 5797, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5797_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8966": {"pro_comp_id": 5798, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5798_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8967": {"pro_comp_id": 5798, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTP1B_P18031_549_lig_smina_out.mol2", "protac_path": "5798_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CN3C=C(C4=CC=C5C=C(O)C(N6CC(=O)NS6(=O)=O)=C(F)C5=C4)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8968": {"pro_comp_id": 5799, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5799_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3=CN(CCCNC(=O)CN4C=C(C5=CC=C6C=C(O)C(N7CC(=O)NS7(=O)=O)=C(F)C6=C5)C=N4)N=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8969": {"pro_comp_id": 5800, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5800_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CNC3CCN(C(=O)CN4C=C(C5=CC=C6C=C(O)C(N7CC(=O)NS7(=O)=O)=C(F)C6=C5)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8970": {"pro_comp_id": 5801, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5801_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC3CCN(C(=O)CN4C=C(C5=CC=C6C=C(O)C(N7CC(=O)NS7(=O)=O)=C(F)C6=C5)C=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8971": {"pro_comp_id": 5802, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5802_protac.mol2", "smiles": "O=C(CN1C=C(C2=CC=C3C=C(O)C(N4CC(=O)NS4(=O)=O)=C(F)C3=C2)C=N1)NCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8972": {"pro_comp_id": 5803, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5803_protac.mol2", "smiles": "O=C(CN1C=C(C2=CC=C3C=C(O)C(N4CC(=O)NS4(=O)=O)=C(F)C3=C2)C=N1)NCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8973": {"pro_comp_id": 5804, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTPN2_P17706_549_lig_smina_out.mol2", "protac_path": "5804_protac.mol2", "smiles": "O=C(CN1C=C(C2=CC=C3C=C(O)C(N4CC(=O)NS4(=O)=O)=C(F)C3=C2)C=N1)NCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "8974": {"pro_comp_id": 5805, "tar_path": "MITF_O75030.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MITF_O75030_550_lig_smina_out.mol2", "protac_path": "5805_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCNC(=O)C4=CC(O)=C5C(=O)C6=C(O)C=CC=C6C(=O)C5=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "8975": {"pro_comp_id": 5806, "tar_path": "MITF_O75030.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MITF_O75030_550_lig_smina_out.mol2", "protac_path": "5806_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCNC(=O)C4=CC(O)=C5C(=O)C6=C(O)C=CC=C6C(=O)C5=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "8976": {"pro_comp_id": 5807, "tar_path": "MITF_O75030.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MITF_O75030_550_lig_smina_out.mol2", "protac_path": "5807_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCNC(=O)C4=CC(O)=C5C(=O)C6=C(O)C=CC=C6C(=O)C5=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "8977": {"pro_comp_id": 5808, "tar_path": "MITF_O75030.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MITF_O75030_550_lig_smina_out.mol2", "protac_path": "5808_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCNC(=O)C4=CC(O)=C5C(=O)C6=C(O)C=CC=C6C(=O)C5=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "8978": {"pro_comp_id": 5809, "tar_path": "MITF_O75030.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MITF_O75030_550_lig_smina_out.mol2", "protac_path": "5809_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCNC(=O)C4=CC(O)=C5C(=O)C6=C(O)C=CC=C6C(=O)C5=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "8979": {"pro_comp_id": 5810, "tar_path": "MITF_O75030.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "MITF_O75030_550_lig_smina_out.mol2", "protac_path": "5810_protac.mol2", "smiles": "O=C1CCC(N2CC3=C(NC(=O)CCCCCCCNC(=O)C4=CC(O)=C5C(=O)C6=C(O)C=CC=C6C(=O)C5=C4)C=CC=C3C2=O)C(=O)N1", "label": -1}, "8980": {"pro_comp_id": 5811, "tar_path": "MITF_O75030.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MITF_O75030_550_lig_smina_out.mol2", "protac_path": "5811_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(NCCOCCOCCNC(=O)C4=CC(O)=C5C(=O)C6=C(O)C=CC=C6C(=O)C5=C4)=C3C2=O)C(=O)N1", "label": -1}, "8981": {"pro_comp_id": 5812, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_551_lig_smina_out.mol2", "protac_path": "5812_protac.mol2", "smiles": "O=C(CCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCNC1=CC(C2=C[NH]C(C(=O)N[C@H](CO)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1", "label": -1}, "8982": {"pro_comp_id": 5812, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_551_lig_smina_out.mol2", "protac_path": "5812_protac.mol2", "smiles": "O=C(CCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCNC1=CC(C2=C[NH]C(C(=O)N[C@H](CO)C3=CC=CC(Cl)=C3)=C2)=C(Cl)C=N1", "label": -1}, "8983": {"pro_comp_id": 5813, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK1_P27361_551_lig_smina_out.mol2", "protac_path": "5813_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NCCCNC3=CC(C4=C[NH]C(C(=O)N[C@H](CO)C5=CC=CC(Cl)=C5)=C4)=C(Cl)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8984": {"pro_comp_id": 5813, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK2_P28482_551_lig_smina_out.mol2", "protac_path": "5813_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NCCCNC3=CC(C4=C[NH]C(C(=O)N[C@H](CO)C5=CC=CC(Cl)=C5)=C4)=C(Cl)C=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8985": {"pro_comp_id": 5814, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_552_lig_smina_out.mol2", "protac_path": "5814_protac.mol2", "smiles": "O=C(CCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCC#CC1=CC(NC2=NC=CC(C3=CC(=O)N([C@H](CO)C4=CC=C(Cl)C(F)=C4)C=C3)=N2)=CC=N1", "label": -1}, "8986": {"pro_comp_id": 5814, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_552_lig_smina_out.mol2", "protac_path": "5814_protac.mol2", "smiles": "O=C(CCCCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCC#CC1=CC(NC2=NC=CC(C3=CC(=O)N([C@H](CO)C4=CC=C(Cl)C(F)=C4)C=C3)=N2)=CC=N1", "label": -1}, "8987": {"pro_comp_id": 5815, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK1_P27361_552_lig_smina_out.mol2", "protac_path": "5815_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NCCC#CC3=CC(NC4=NC=CC(C5=CC(=O)N([C@H](CO)C6=CC=C(Cl)C(F)=C6)C=C5)=N4)=CC=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8988": {"pro_comp_id": 5815, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK2_P28482_552_lig_smina_out.mol2", "protac_path": "5815_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NCCC#CC3=CC(NC4=NC=CC(C5=CC(=O)N([C@H](CO)C6=CC=C(Cl)C(F)=C6)C=C5)=N4)=CC=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "8989": {"pro_comp_id": 5816, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5816_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)CCCNC6=CC=CC7=C6C(=O)N([C@H]6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "8990": {"pro_comp_id": 5816, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5816_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)CCCNC6=CC=CC7=C6C(=O)N([C@H]6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "8991": {"pro_comp_id": 5817, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5817_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)CCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "8992": {"pro_comp_id": 5817, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5817_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)CCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "8993": {"pro_comp_id": 5818, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5818_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)CCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "8994": {"pro_comp_id": 5818, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5818_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)CCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "8995": {"pro_comp_id": 5819, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5819_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)CCCCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "8996": {"pro_comp_id": 5819, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5819_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)CCCCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "8997": {"pro_comp_id": 5820, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5820_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)CCCCCCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "8998": {"pro_comp_id": 5820, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5820_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)CCCCCCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "8999": {"pro_comp_id": 5821, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5821_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)COCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9000": {"pro_comp_id": 5821, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5821_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)COCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9001": {"pro_comp_id": 5822, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5822_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)COCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9002": {"pro_comp_id": 5822, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5822_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)COCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9003": {"pro_comp_id": 5823, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5823_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)COCCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9004": {"pro_comp_id": 5823, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5823_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCNC(=O)COCCOCCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9005": {"pro_comp_id": 5824, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5824_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(NCCCNC(=O)CCCCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9006": {"pro_comp_id": 5824, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5824_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(NCCCNC(=O)CCCCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9007": {"pro_comp_id": 5825, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5825_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=CC(C#CCCNC(=O)CCCCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9008": {"pro_comp_id": 5825, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5825_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=CC(C#CCCNC(=O)CCCCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9009": {"pro_comp_id": 5826, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5826_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=NN(CCCCNC(=O)CCCCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9010": {"pro_comp_id": 5826, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5826_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=NN(CCCCNC(=O)CCCCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)C=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9011": {"pro_comp_id": 5827, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5827_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(CCNC(=O)CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9012": {"pro_comp_id": 5827, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5827_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(CCNC(=O)CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9013": {"pro_comp_id": 5828, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5828_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(CCNC(=O)CCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9014": {"pro_comp_id": 5828, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5828_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(CCNC(=O)CCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9015": {"pro_comp_id": 5829, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5829_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(CCNC(=O)CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9016": {"pro_comp_id": 5829, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5829_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(CCNC(=O)CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9017": {"pro_comp_id": 5830, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5830_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(CCNC(=O)CCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9018": {"pro_comp_id": 5830, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5830_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(CCNC(=O)CCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9019": {"pro_comp_id": 5831, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5831_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(CCNC(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9020": {"pro_comp_id": 5831, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5831_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(CCNC(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9021": {"pro_comp_id": 5832, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5832_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(CCNC(=O)CCCCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9022": {"pro_comp_id": 5832, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5832_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(CCNC(=O)CCCCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9023": {"pro_comp_id": 5833, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5833_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(NCCCNC(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9024": {"pro_comp_id": 5833, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5833_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(NCCCNC(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9025": {"pro_comp_id": 5834, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5834_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCN(C)CCCCCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9026": {"pro_comp_id": 5834, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5834_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCN(C)CCCCCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9027": {"pro_comp_id": 5835, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5835_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCN6CCN(CCCCCCCCNC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)=C5)=NC=C4C)=CN3C[C@@H]2C)=N1", "label": -1}, "9028": {"pro_comp_id": 5835, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5835_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCN6CCN(CCCCCCCCNC7=CC=CC8=C7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)=C5)=NC=C4C)=CN3C[C@@H]2C)=N1", "label": -1}, "9029": {"pro_comp_id": 5836, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5836_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCN(C)CCCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@@H]2C)=N1", "label": -1}, "9030": {"pro_comp_id": 5836, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5836_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCN(C)CCCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)=C5)=NC=C4C)=CN3C[C@@H]2C)=N1", "label": -1}, "9031": {"pro_comp_id": 5837, "tar_path": "ERK1_P27361.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK1_P27361_553_lig_smina_out.mol2", "protac_path": "5837_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCN6CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)C7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9032": {"pro_comp_id": 5837, "tar_path": "ERK2_P28482.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "ERK2_P28482_553_lig_smina_out.mol2", "protac_path": "5837_protac.mol2", "smiles": "CC1=CC=CC(CN2C(=O)C3=CC(C4=NC(NC5=CC=NC(C#CCCN6CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)C7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)=C5)=NC=C4C)=CN3C[C@H]2C)=N1", "label": -1}, "9034": {"pro_comp_id": 5839, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5839_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9035": {"pro_comp_id": 5840, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5840_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9036": {"pro_comp_id": 5841, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5841_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9037": {"pro_comp_id": 5842, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5842_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9038": {"pro_comp_id": 5843, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5843_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCCCCCCCOC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9039": {"pro_comp_id": 5844, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5844_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9040": {"pro_comp_id": 5845, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5845_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)COC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9041": {"pro_comp_id": 5846, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5846_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCOC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9042": {"pro_comp_id": 5847, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5847_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCCCOC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9043": {"pro_comp_id": 5848, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5848_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCCCCCOC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9044": {"pro_comp_id": 5849, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5849_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCCCCCCCOC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9045": {"pro_comp_id": 5850, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5850_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9046": {"pro_comp_id": 5851, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5851_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9047": {"pro_comp_id": 5852, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5852_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9048": {"pro_comp_id": 5853, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5853_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9049": {"pro_comp_id": 5854, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5854_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCCCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9050": {"pro_comp_id": 5855, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5855_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9051": {"pro_comp_id": 5856, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5856_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9052": {"pro_comp_id": 5857, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5857_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9053": {"pro_comp_id": 5858, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5858_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCCCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9054": {"pro_comp_id": 5859, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5859_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)CCCCCCCCCNC5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9055": {"pro_comp_id": 5860, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5860_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)COC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9056": {"pro_comp_id": 5861, "tar_path": "FLT3-ITD_P36888.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "FLT3-ITD_P36888_484_lig_smina_out.mol2", "protac_path": "5861_protac.mol2", "smiles": "CCC1=NC(C(N)=O)=C(NC2=CC=C(N3CCC(N4CCN(C(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)C(OC)=C2)N=C1NC1CCOCC1", "label": -1}, "9057": {"pro_comp_id": 5862, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ER_P03372_88_lig_smina_out.mol2", "protac_path": "5862_protac.mol2", "smiles": "CC/C(=C(/C1=CC=CC=C1)C1=CC=C(OCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC2=CC=C(C3=C(C)N=CS3)C=C2)C(C)(C)C)C=C1)C1=CC=CC=C1", "label": -1}, "9058": {"pro_comp_id": 5863, "tar_path": "ERalpha_P03372.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "ER_P03372_6_lig_smina_out.mol2", "protac_path": "5863_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)COC3=CC=C(C(=O)C4=C(C5=CC=C(O)C=C5)SC5=CC(O)=CC=C45)C=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9059": {"pro_comp_id": 5864, "tar_path": "CAMKK1_Q8N5S9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK1_Q8N5S9_554_lig_smina_out.mol2", "protac_path": "5864_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9060": {"pro_comp_id": 5864, "tar_path": "CAMKK2_Q96RR4.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK2_Q96RR4_554_lig_smina_out.mol2", "protac_path": "5864_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9061": {"pro_comp_id": 5865, "tar_path": "CAMKK1_Q8N5S9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK1_Q8N5S9_554_lig_smina_out.mol2", "protac_path": "5865_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9062": {"pro_comp_id": 5865, "tar_path": "CAMKK2_Q96RR4.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK2_Q96RR4_554_lig_smina_out.mol2", "protac_path": "5865_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9063": {"pro_comp_id": 5866, "tar_path": "CAMKK1_Q8N5S9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK1_Q8N5S9_554_lig_smina_out.mol2", "protac_path": "5866_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9064": {"pro_comp_id": 5866, "tar_path": "CAMKK2_Q96RR4.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK2_Q96RR4_554_lig_smina_out.mol2", "protac_path": "5866_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9065": {"pro_comp_id": 5867, "tar_path": "CAMKK1_Q8N5S9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK1_Q8N5S9_554_lig_smina_out.mol2", "protac_path": "5867_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9066": {"pro_comp_id": 5867, "tar_path": "CAMKK2_Q96RR4.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK2_Q96RR4_554_lig_smina_out.mol2", "protac_path": "5867_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9067": {"pro_comp_id": 5868, "tar_path": "CAMKK1_Q8N5S9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK1_Q8N5S9_554_lig_smina_out.mol2", "protac_path": "5868_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9068": {"pro_comp_id": 5868, "tar_path": "CAMKK2_Q96RR4.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK2_Q96RR4_554_lig_smina_out.mol2", "protac_path": "5868_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9069": {"pro_comp_id": 5869, "tar_path": "CAMKK1_Q8N5S9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK1_Q8N5S9_554_lig_smina_out.mol2", "protac_path": "5869_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9070": {"pro_comp_id": 5869, "tar_path": "CAMKK2_Q96RR4.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK2_Q96RR4_554_lig_smina_out.mol2", "protac_path": "5869_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9071": {"pro_comp_id": 5870, "tar_path": "CAMKK1_Q8N5S9.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK1_Q8N5S9_554_lig_smina_out.mol2", "protac_path": "5870_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9072": {"pro_comp_id": 5870, "tar_path": "CAMKK2_Q96RR4.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "CAMKK2_Q96RR4_554_lig_smina_out.mol2", "protac_path": "5870_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCCOC3=CC=C4C(C5=CC=C(C(=O)O)C(C6CCCC6)=C5)=NC=NC4=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9073": {"pro_comp_id": 5871, "tar_path": "PIM1_P11309.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIM1_P11309_555_lig_smina_out.mol2", "protac_path": "5871_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCN3CCC(CNC4=NN5C(C6=CC=CC(OC(F)(F)F)=C6)=CN=C5C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9074": {"pro_comp_id": 5872, "tar_path": "PIM1_P11309.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PIM1_P11309_555_lig_smina_out.mol2", "protac_path": "5872_protac.mol2", "smiles": "O=C(CCOCCOCCN1CCC(CNC2=NN3C(C4=CC=CC(OC(F)(F)F)=C4)=CN=C3C=C2)CC1)NCCNC1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1", "label": -1}, "9076": {"pro_comp_id": 5874, "tar_path": "PIM1_P11309.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIM1_P11309_555_lig_smina_out.mol2", "protac_path": "5874_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)N3CCC(CNC4=NN5C(C6=CC=CC(OC(F)(F)F)=C6)=CN=C5C=C4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9077": {"pro_comp_id": 5875, "tar_path": "PIM1_P11309.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIM1_P11309_556_lig_smina_out.mol2", "protac_path": "5875_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)N[C@H]3CCCN(C4=C(C5=CC=CC=C5)C=CC=C4/C=C4\\SC(=O)NC4=O)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9078": {"pro_comp_id": 5876, "tar_path": "PIM1_P11309.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "PIM1_P11309_557_lig_smina_out.mol2", "protac_path": "5876_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCC(=O)N[C@@H]3CC(C4=CC=NC=C4NC(=O)C4=CC=C(F)C(C5=C(F)C=CC=C5F)=N4)C[C@H](C)C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9079": {"pro_comp_id": 5877, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5877_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9080": {"pro_comp_id": 5878, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5878_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9081": {"pro_comp_id": 5879, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5879_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9082": {"pro_comp_id": 5880, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5880_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9083": {"pro_comp_id": 5881, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5881_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9084": {"pro_comp_id": 5882, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5882_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9085": {"pro_comp_id": 5883, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5883_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9086": {"pro_comp_id": 5884, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5884_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9087": {"pro_comp_id": 5885, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5885_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9088": {"pro_comp_id": 5886, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5886_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9089": {"pro_comp_id": 5887, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5887_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9090": {"pro_comp_id": 5888, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5888_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9091": {"pro_comp_id": 5889, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5889_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9092": {"pro_comp_id": 5890, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5890_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9093": {"pro_comp_id": 5891, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5891_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9094": {"pro_comp_id": 5892, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5892_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9095": {"pro_comp_id": 5893, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5893_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)C3=CC=C(F)C(C4=CC=C(N5C[C@H](C)N(C)[C@H](C)C5)C(NC(=O)C5=C[NH]C(=O)C=C5C(F)(F)F)=C4)=C3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9096": {"pro_comp_id": 5894, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5894_protac.mol2", "smiles": "CN1CCN(C2=CC=C(C3=CC=CC(CN4CCN(CCNC(=O)CCCCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=C3)C=C2NC(=O)C2=C[NH]C(=O)C=C2C(F)(F)F)CC1", "label": -1}, "9097": {"pro_comp_id": 5895, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5895_protac.mol2", "smiles": "CN1CCN(C2=CC=C(C3=CC=CC(CN4CCN(CCNC(=O)CCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)=C3)C=C2NC(=O)C2=C[NH]C(=O)C=C2C(F)(F)F)CC1", "label": -1}, "9098": {"pro_comp_id": 5896, "tar_path": "WDR5_P61964.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "WDR5_P61964_277_lig_smina_out.mol2", "protac_path": "5896_protac.mol2", "smiles": "C[C@H]1CN(C2=CC=C(C3=CC(C(=O)NCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)=CC=C3F)C=C2NC(=O)C2=C[NH]C(=O)C=C2C(F)(F)F)C[C@@H](C)N1C", "label": -1}, "9099": {"pro_comp_id": 5897, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTPN2_P17706_558_lig_smina_out.mol2", "protac_path": "5897_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9100": {"pro_comp_id": 5897, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTP1B_P18031_558_lig_smina_out.mol2", "protac_path": "5897_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9101": {"pro_comp_id": 5898, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTPN2_P17706_558_lig_smina_out.mol2", "protac_path": "5898_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9102": {"pro_comp_id": 5898, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTP1B_P18031_558_lig_smina_out.mol2", "protac_path": "5898_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9103": {"pro_comp_id": 5899, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTPN2_P17706_558_lig_smina_out.mol2", "protac_path": "5899_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9104": {"pro_comp_id": 5899, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTP1B_P18031_558_lig_smina_out.mol2", "protac_path": "5899_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9105": {"pro_comp_id": 5900, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTPN2_P17706_558_lig_smina_out.mol2", "protac_path": "5900_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9106": {"pro_comp_id": 5900, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTP1B_P18031_558_lig_smina_out.mol2", "protac_path": "5900_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9107": {"pro_comp_id": 5901, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTPN2_P17706_558_lig_smina_out.mol2", "protac_path": "5901_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9108": {"pro_comp_id": 5901, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTP1B_P18031_558_lig_smina_out.mol2", "protac_path": "5901_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9109": {"pro_comp_id": 5902, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTPN2_P17706_558_lig_smina_out.mol2", "protac_path": "5902_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9110": {"pro_comp_id": 5902, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PTP1B_P18031_558_lig_smina_out.mol2", "protac_path": "5902_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9111": {"pro_comp_id": 5903, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTPN2_P17706_558_lig_smina_out.mol2", "protac_path": "5903_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9112": {"pro_comp_id": 5903, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTP1B_P18031_558_lig_smina_out.mol2", "protac_path": "5903_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9113": {"pro_comp_id": 5904, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTPN2_P17706_558_lig_smina_out.mol2", "protac_path": "5904_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9114": {"pro_comp_id": 5904, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTP1B_P18031_558_lig_smina_out.mol2", "protac_path": "5904_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9115": {"pro_comp_id": 5905, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTPN2_P17706_558_lig_smina_out.mol2", "protac_path": "5905_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9116": {"pro_comp_id": 5905, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTP1B_P18031_558_lig_smina_out.mol2", "protac_path": "5905_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9117": {"pro_comp_id": 5906, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTPN2_P17706_558_lig_smina_out.mol2", "protac_path": "5906_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9118": {"pro_comp_id": 5906, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTP1B_P18031_558_lig_smina_out.mol2", "protac_path": "5906_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9119": {"pro_comp_id": 5907, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTPN2_P17706_558_lig_smina_out.mol2", "protac_path": "5907_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9120": {"pro_comp_id": 5907, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTP1B_P18031_558_lig_smina_out.mol2", "protac_path": "5907_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCCCCCCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9121": {"pro_comp_id": 5908, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTPN2_P17706_558_lig_smina_out.mol2", "protac_path": "5908_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCOCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9122": {"pro_comp_id": 5908, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTP1B_P18031_558_lig_smina_out.mol2", "protac_path": "5908_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)NCCOCCC(=O)NC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)C=C1", "label": -1}, "9123": {"pro_comp_id": 5909, "tar_path": "PTPN2_P17706.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTPN2_P17706_558_lig_smina_out.mol2", "protac_path": "5909_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)N2CCN(CCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)CC2)C=C1", "label": -1}, "9124": {"pro_comp_id": 5909, "tar_path": "PTP1B_P18031.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "PTP1B_P18031_558_lig_smina_out.mol2", "protac_path": "5909_protac.mol2", "smiles": "CCC1=CC=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC2=CC=C(C(F)(F)P(=O)(O)O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CO[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)C(=O)N2CCN(CCC(=O)NC3=CC=CC4=C3CN(C3CCC(=O)NC3=O)C4=O)CC2)C=C1", "label": -1}, "9125": {"pro_comp_id": 5910, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SQS_P37268_559_lig_smina_out.mol2", "protac_path": "5910_protac.mol2", "smiles": "CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)NCCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)C1=CC=C(Cl)C=C1C(O)C1=CC=CC=C1Cl", "label": -1}, "9126": {"pro_comp_id": 5911, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SQS_P37268_559_lig_smina_out.mol2", "protac_path": "5911_protac.mol2", "smiles": "CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)NCCCOCCCCOCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)C1=CC=C(Cl)C=C1C(O)C1=CC=CC=C1Cl", "label": -1}, "9127": {"pro_comp_id": 5912, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SQS_P37268_559_lig_smina_out.mol2", "protac_path": "5912_protac.mol2", "smiles": "CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)NCCCOCCOCCOCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)C1=CC=C(Cl)C=C1C(O)C1=CC=CC=C1Cl", "label": -1}, "9128": {"pro_comp_id": 5913, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SQS_P37268_559_lig_smina_out.mol2", "protac_path": "5913_protac.mol2", "smiles": "CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)NCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)C1=CC=C(Cl)C=C1C(O)C1=CC=CC=C1Cl", "label": -1}, "9129": {"pro_comp_id": 5914, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SQS_P37268_559_lig_smina_out.mol2", "protac_path": "5914_protac.mol2", "smiles": "CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)NCCCCCCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)C1=CC=C(Cl)C=C1C(O)C1=CC=CC=C1Cl", "label": -1}, "9130": {"pro_comp_id": 5915, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SQS_P37268_559_lig_smina_out.mol2", "protac_path": "5915_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCNC(=O)C3CCN(C(=O)CCC(=O)N(CC(C)(C)C)C4=CC=C(Cl)C=C4C(O)C4=CC=CC=C4Cl)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9131": {"pro_comp_id": 5916, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SQS_P37268_559_lig_smina_out.mol2", "protac_path": "5916_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCNC(=O)C3CCN(C(=O)CCC(=O)N(CC(C)(C)C)C4=CC=C(Cl)C=C4C(O)C4=CC=CC=C4Cl)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9132": {"pro_comp_id": 5917, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SQS_P37268_559_lig_smina_out.mol2", "protac_path": "5917_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)C3CCN(C(=O)CCC(=O)N(CC(C)(C)C)C4=CC=C(Cl)C=C4C(O)C4=CC=CC=C4Cl)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9133": {"pro_comp_id": 5918, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SQS_P37268_560_lig_smina_out.mol2", "protac_path": "5918_protac.mol2", "smiles": "COC1=CC=C(CCC(=O)NC2=NC3=CC=C(CCC(=O)NCCOCCOCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3S2)C=C1OC", "label": -1}, "9134": {"pro_comp_id": 5919, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SQS_P37268_560_lig_smina_out.mol2", "protac_path": "5919_protac.mol2", "smiles": "COC1=CC=C(CCC(=O)NC2=NC3=CC=C(CCC(=O)NCCCOCCCCOCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3S2)C=C1OC", "label": -1}, "9135": {"pro_comp_id": 5920, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SQS_P37268_560_lig_smina_out.mol2", "protac_path": "5920_protac.mol2", "smiles": "COC1=CC=C(CCC(=O)NC2=NC3=CC=C(CCC(=O)NCCCOCCOCCOCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3S2)C=C1OC", "label": -1}, "9136": {"pro_comp_id": 5921, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SQS_P37268_560_lig_smina_out.mol2", "protac_path": "5921_protac.mol2", "smiles": "COC1=CC=C(CCC(=O)NC2=NC3=CC=C(CCC(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3S2)C=C1OC", "label": -1}, "9137": {"pro_comp_id": 5922, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SQS_P37268_560_lig_smina_out.mol2", "protac_path": "5922_protac.mol2", "smiles": "COC1=CC=C(CCC(=O)NC2=NC3=CC=C(CCC(=O)NCCCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)C=C3S2)C=C1OC", "label": -1}, "9138": {"pro_comp_id": 5923, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SQS_P37268_560_lig_smina_out.mol2", "protac_path": "5923_protac.mol2", "smiles": "COC1=CC=C(CCC(=O)NC2=NC3=CC=C(CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3S2)C=C1OC", "label": -1}, "9139": {"pro_comp_id": 5924, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SQS_P37268_560_lig_smina_out.mol2", "protac_path": "5924_protac.mol2", "smiles": "COC1=CC=C(CCC(=O)NC2=NC3=CC=C(CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3S2)C=C1OC", "label": -1}, "9140": {"pro_comp_id": 5925, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SQS_P37268_560_lig_smina_out.mol2", "protac_path": "5925_protac.mol2", "smiles": "COC1=CC=C(CCC(=O)NC2=NC3=CC=C(CCC(=O)NCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3S2)C=C1OC", "label": -1}, "9141": {"pro_comp_id": 5926, "tar_path": "SQS_P37268.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SQS_P37268_560_lig_smina_out.mol2", "protac_path": "5926_protac.mol2", "smiles": "COC1=CC=C(CCC(=O)NC2=NC3=CC=C(CCC(=O)NCCCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3S2)C=C1OC", "label": -1}, "9142": {"pro_comp_id": 5927, "tar_path": "GR_P04150.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GR_P04150_561_lig_smina_out.mol2", "protac_path": "5927_protac.mol2", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCCCCCCCCOCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "9143": {"pro_comp_id": 5928, "tar_path": "GR_P04150.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GR_P04150_561_lig_smina_out.mol2", "protac_path": "5928_protac.mol2", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCCCCCCCCCCOCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "9144": {"pro_comp_id": 5929, "tar_path": "GR_P04150.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GR_P04150_561_lig_smina_out.mol2", "protac_path": "5929_protac.mol2", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCOCCOCCOCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "9145": {"pro_comp_id": 5930, "tar_path": "GR_P04150.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "GR_P04150_561_lig_smina_out.mol2", "protac_path": "5930_protac.mol2", "smiles": "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCOCCOCCOCCOCCC(=O)NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O", "label": -1}, "9146": {"pro_comp_id": 5931, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_562_lig_smina_out.mol2", "protac_path": "5931_protac.mol2", "smiles": "COC1=CC=C(C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)COC6=CC=C7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7=C6)CC5)C=C4)C=C23)C=C1OC", "label": -1}, "9147": {"pro_comp_id": 5932, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_562_lig_smina_out.mol2", "protac_path": "5932_protac.mol2", "smiles": "COC1=CC=C(C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)COC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)C=C23)C=C1OC", "label": -1}, "9148": {"pro_comp_id": 5933, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_562_lig_smina_out.mol2", "protac_path": "5933_protac.mol2", "smiles": "COC1=CC=C(C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)C6CCN(C7=CC=C8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8=C7)CC6)CC5)C=C4)C=C23)C=C1OC", "label": -1}, "9149": {"pro_comp_id": 5934, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_562_lig_smina_out.mol2", "protac_path": "5934_protac.mol2", "smiles": "COC1=CC=C(C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)CCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)C=C23)C=C1OC", "label": -1}, "9150": {"pro_comp_id": 5935, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_562_lig_smina_out.mol2", "protac_path": "5935_protac.mol2", "smiles": "COC1=CC=C(C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)CCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)C=C23)C=C1OC", "label": -1}, "9151": {"pro_comp_id": 5936, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_562_lig_smina_out.mol2", "protac_path": "5936_protac.mol2", "smiles": "COC1=CC=C(C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)CCOCCOCCOCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)C=C23)C=C1OC", "label": -1}, "9152": {"pro_comp_id": 5937, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_562_lig_smina_out.mol2", "protac_path": "5937_protac.mol2", "smiles": "COC1=CC=C(C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)CCOCCOCCOCCOCCOC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)C=C23)C=C1OC", "label": -1}, "9153": {"pro_comp_id": 5938, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_562_lig_smina_out.mol2", "protac_path": "5938_protac.mol2", "smiles": "COC1=CC=C(C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)CCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)C=C23)C=C1OC", "label": -1}, "9154": {"pro_comp_id": 5939, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_562_lig_smina_out.mol2", "protac_path": "5939_protac.mol2", "smiles": "COC1=CC=C(C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)CCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)C=C23)C=C1OC", "label": -1}, "9155": {"pro_comp_id": 5940, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_562_lig_smina_out.mol2", "protac_path": "5940_protac.mol2", "smiles": "COC1=CC=C(C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)CCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)C=C23)C=C1OC", "label": -1}, "9156": {"pro_comp_id": 5941, "tar_path": "MAP4K1_Q92918.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "MAP4K1_Q92918_562_lig_smina_out.mol2", "protac_path": "5941_protac.mol2", "smiles": "COC1=CC=C(C2=C[NH]C3=NC=C(C4=CC=C(N5CCN(C(=O)CCCCCCCCCCCNC6=CC=CC7=C6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C=C4)C=C23)C=C1OC", "label": -1}, "9157": {"pro_comp_id": 5942, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5942_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)N1CCC(C3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9158": {"pro_comp_id": 5943, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5943_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCN1CCC(C3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9159": {"pro_comp_id": 5944, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5944_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCN1CCC(C3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9160": {"pro_comp_id": 5945, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5945_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCN1CCC(C3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9161": {"pro_comp_id": 5946, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5946_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCN1CCC(C3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9162": {"pro_comp_id": 5947, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5947_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCN1CCC(C3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9163": {"pro_comp_id": 5948, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5948_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(CC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9164": {"pro_comp_id": 5949, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5949_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCNC1=CC=C(CC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9165": {"pro_comp_id": 5950, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5950_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCNC1=CC=C(CC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9166": {"pro_comp_id": 5951, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5951_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCNC1=CC=C(CC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9167": {"pro_comp_id": 5952, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5952_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCNC1=CC=C(CC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9168": {"pro_comp_id": 5953, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5953_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCCNC1=CC=C(CC3=CC=C4C(=O)N(C5CCC(=O)NC5=O)CC4=C3)C=C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9169": {"pro_comp_id": 5954, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5954_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCN1CCC3(CCC(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)CC5=C4)CC3)CC1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9170": {"pro_comp_id": 5955, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5955_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCN1CC3(CCC(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)CC5=C4)CC3)C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9171": {"pro_comp_id": 5956, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5956_protac.mol2", "smiles": "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCN1CC(N3CCC(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)CC5=C4)CC3)C1)N=C2C1=CC=C(Cl)C=C1", "label": -1}, "9174": {"pro_comp_id": 5959, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "5959_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCCCC#CC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9175": {"pro_comp_id": 5960, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "5960_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCCCC#CC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "9176": {"pro_comp_id": 5961, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "5961_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCN2CCN(C3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)CC1", "label": -1}, "9177": {"pro_comp_id": 5962, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "5962_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCN2CCN(C3=CC4=C(C=C3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "9178": {"pro_comp_id": 5963, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "5963_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCCN2CCN(C3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)CC1", "label": -1}, "9179": {"pro_comp_id": 5964, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "5964_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCCN2CCN(C3=CC4=C(C=C3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "9180": {"pro_comp_id": 5965, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "5965_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CC(=O)N2CCN(C3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)CC1", "label": -1}, "9181": {"pro_comp_id": 5966, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "5966_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CC(=O)N2CCN(C3=CC4=C(C=C3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "9182": {"pro_comp_id": 5967, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "5967_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCCC(=O)N2CCN(C3=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C3)CC2)CC1", "label": -1}, "9183": {"pro_comp_id": 5968, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "5968_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCCC(=O)N2CCN(C3=CC4=C(C=C3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "9184": {"pro_comp_id": 5969, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "5969_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)N2CC3(C2)CN(C2=CC=C4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4=C2)C3)CC1", "label": -1}, "9185": {"pro_comp_id": 5970, "tar_path": "ALK_Q9UM73.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "ALK_Q9UM73_29_lig_smina_out.mol2", "protac_path": "5970_protac.mol2", "smiles": "CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(CCC(=O)N2CC3(C2)CN(C2=CC4=C(C=C2F)C(=O)N(C2CCC(=O)NC2=O)C4=O)C3)CC1", "label": -1}, "9196": {"pro_comp_id": 5976, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5976_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OCC1=CN(CCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "9199": {"pro_comp_id": 5977, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5977_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OCC1=CN(CCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "9202": {"pro_comp_id": 5978, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5978_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OCC1=CN(CCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "9205": {"pro_comp_id": 5979, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5979_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CCCOCCC1=CN(CCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "9208": {"pro_comp_id": 5980, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5980_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CCCOCCC1=CN(CCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "9211": {"pro_comp_id": 5981, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5981_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CCCOCCC1=CN(CCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "9214": {"pro_comp_id": 5982, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5982_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CCCCOCCC1=CN(CCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "9217": {"pro_comp_id": 5983, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5983_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CCCCOCCC1=CN(CCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "9220": {"pro_comp_id": 5984, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5984_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CCCCOCCC1=CN(CCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "9223": {"pro_comp_id": 5985, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5985_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CCCCCOCCC1=CN(CCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "9226": {"pro_comp_id": 5986, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5986_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CCCCCOCCC1=CN(CCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "9229": {"pro_comp_id": 5987, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5987_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CCCCCOCCC1=CN(CCCCCC(=O)NC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1", "label": -1}, "9232": {"pro_comp_id": 5988, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5988_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "9235": {"pro_comp_id": 5989, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5989_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "9238": {"pro_comp_id": 5990, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5990_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CCCCCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "9241": {"pro_comp_id": 5991, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5991_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "9244": {"pro_comp_id": 5992, "tar_path": "Beta-tubulin_P07437.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "Beta-tubulin_P07437_148_lig_smina_out.mol2", "protac_path": "5992_protac.mol2", "smiles": "COC1=CC=C(/C=C\\C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC(=O)CCNC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O", "label": -1}, "9246": {"pro_comp_id": 5993, "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "DCAF1_Q9Y4B6.pdb", "e3_lig_path": "DCAF1_Q9Y4B6_106_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_2_lig_smina_out.mol2", "protac_path": "5993_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CCC(OCCCCCC(=O)N2CCN(C3=CC=C4C(NCCN)=NC(C5(C6=CC=C(Cl)C=C6)CCCCC5)=NC4=C3)CC2)CC1", "label": -1}, "9247": {"pro_comp_id": 5993, "tar_path": "BRD7_Q9NPI1.pdb", "e3_ligase_path": "DCAF1_Q9Y4B6.pdb", "e3_lig_path": "DCAF1_Q9Y4B6_106_lig_smina_out.mol2", "war_path": "BRD7_Q9NPI1_2_lig_smina_out.mol2", "protac_path": "5993_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=C(OC)C=C1CN1CCC(OCCCCCC(=O)N2CCN(C3=CC=C4C(NCCN)=NC(C5(C6=CC=C(Cl)C=C6)CCCCC5)=NC4=C3)CC2)CC1", "label": -1}, "9248": {"pro_comp_id": 5994, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "DCAF1_Q9Y4B6.pdb", "e3_lig_path": "DCAF1_Q9Y4B6_106_lig_smina_out.mol2", "war_path": "BTK_Q06187_48_lig_smina_out.mol2", "protac_path": "5994_protac.mol2", "smiles": "CC1=NC(NC2=NC=C(C(=O)CC3=C(C)C=CC=C3Cl)S2)=CC(N2CCC(OC3CCN(CCCCCCCC(=O)N4CCN(C5=CC=C6C(NCCN)=NC(C7(C8=CC=C(Cl)C=C8)CCCCC7)=NC6=C5)CC4)CC3)CC2)=N1", "label": -1}, "9249": {"pro_comp_id": 5995, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "BTK_Q06187_48_lig_smina_out.mol2", "protac_path": "5995_protac.mol2", "smiles": "CC1=NC(NC2=NC=C(C(=O)CC3=C(C)C=CC=C3Cl)S2)=CC(N2CCN(CCN3CCN(C(=O)N4CCN(CCC#CC5=CC=CC6=C5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)=N1", "label": -1}, "9250": {"pro_comp_id": 5996, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "DCAF1_Q9Y4B6.pdb", "e3_lig_path": "DCAF1_Q9Y4B6_106_lig_smina_out.mol2", "war_path": "BTK_Q06187_565_lig_smina_out.mol2", "protac_path": "5996_protac.mol2", "smiles": "CC1=C(NC(=O)C2=CC=C(C(C)(C)O)C=C2)C=C(F)C=C1C1=NC=NC2=C1C=C(C1=CC=C(CNCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N3CCN(C4=CC=C5C(NCCN)=NC(C6(C7=CC=C(Cl)C=C7)CCCCC6)=NC5=C4)CC3)C=C1)[NH]2", "label": -1}, "9251": {"pro_comp_id": 5997, "tar_path": "BTK_Q06187.pdb", "e3_ligase_path": "DCAF1_Q9Y4B6.pdb", "e3_lig_path": "DCAF1_Q9Y4B6_106_lig_smina_out.mol2", "war_path": "BTK_Q06187_565_lig_smina_out.mol2", "protac_path": "5997_protac.mol2", "smiles": "CC1=C(CC(=O)N2CC(O)(CC(C)(C)C)C2)C=C(F)C=C1C1=NC=NC2=C1C=C(C1=CN(CC(=O)N3CCC4(CCN(CCNC(=O)CCCC(=O)N5CCN(C6=CC=C7C(NCCN)=NC(C8(C9=CC=C(Cl)C=C9)CCCCC8)=NC7=C6)CC5)CO4)CC3)N=C1)[NH]2", "label": -1}, "9252": {"pro_comp_id": 5998, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHDC2_Q9Y2U9.pdb", "e3_lig_path": "KLHDC2_Q9Y2U9_107_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5998_protac.mol2", "smiles": "CCC(C)C1=CC2=C(CN(C(=O)OCCC3CCN(CC4CCN(C(=O)C[C@@H]5N=C(C6=CC=C(Cl)C=C6)C6=C(SC(C)=C6C)N6C(C)=NN=C56)CC4)CC3)CC2)N(C2=CN(CC(=O)O)C(=O)C=C2)C1=O", "label": -1}, "9253": {"pro_comp_id": 5999, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHDC2_Q9Y2U9.pdb", "e3_lig_path": "KLHDC2_Q9Y2U9_107_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "5999_protac.mol2", "smiles": "CCC(C)C1=CC2=C(CN(C(=O)OCCC3CCN(CC4CCN(C(=O)C[C@@H]5N=C(C6=CC=C(Cl)C=C6)C6=C(SC(C)=C6C)N6C(C)=NN=C56)CC4)CC3)CC2)N(C2=CN(CC(=O)OC)C(=O)C=C2)C1=O", "label": -1}, "9254": {"pro_comp_id": 6000, "tar_path": "BRD4_O60885.pdb", "e3_ligase_path": "KLHDC2_Q9Y2U9.pdb", "e3_lig_path": "KLHDC2_Q9Y2U9_107_lig_smina_out.mol2", "war_path": "BRD4_O60885_18_lig_smina_out.mol2", "protac_path": "6000_protac.mol2", "smiles": "COC(=O)CN1C=C(N2C3=C(C=C(CC(C)C)C2=O)CCN(C(=O)C2=CC=C(C4=CC=C(NC(=O)C[C@@H]5N=C(C6=CC=C(Cl)C=C6)C6=C(SC(C)=C6C)N6C(C)=NN=C56)C=C4)C=C2)C3)C=CC1=O", "label": -1}, "9255": {"pro_comp_id": 6001, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_566_lig_smina_out.mol2", "protac_path": "6001_protac.mol2", "smiles": "NC1=NC=C(C2=NC(N3CCOCC3)=NC(N3CCN(C(=O)CCC(=O)NCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=N2)C(C(F)F)=N1", "label": -1}, "9256": {"pro_comp_id": 6002, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_566_lig_smina_out.mol2", "protac_path": "6002_protac.mol2", "smiles": "NC1=NC=C(C2=NC(N3CCOCC3)=NC(N3CCN(C(=O)CCC(=O)NCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=N2)C(C(F)F)=N1", "label": -1}, "9257": {"pro_comp_id": 6003, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_566_lig_smina_out.mol2", "protac_path": "6003_protac.mol2", "smiles": "NC1=NC=C(C2=NC(N3CCOCC3)=NC(N3CCN(C(=O)CCC(=O)NCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=N2)C(C(F)F)=N1", "label": -1}, "9258": {"pro_comp_id": 6004, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_566_lig_smina_out.mol2", "protac_path": "6004_protac.mol2", "smiles": "NC1=NC=C(C2=NC(N3CCOCC3)=NC(N3CCN(C(=O)CCC(=O)NCCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=N2)C(C(F)F)=N1", "label": -1}, "9259": {"pro_comp_id": 6005, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_566_lig_smina_out.mol2", "protac_path": "6005_protac.mol2", "smiles": "NC1=NC=C(C2=NC(N3CCOCC3)=NC(N3CCN(C(=O)CCC(=O)NCCCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=N2)C(C(F)F)=N1", "label": -1}, "9260": {"pro_comp_id": 6006, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_566_lig_smina_out.mol2", "protac_path": "6006_protac.mol2", "smiles": "NC1=NC=C(C2=NC(N3CCOCC3)=NC(N3CCN(C(=O)CCC(=O)NCCCCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=N2)C(C(F)F)=N1", "label": -1}, "9261": {"pro_comp_id": 6007, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_566_lig_smina_out.mol2", "protac_path": "6007_protac.mol2", "smiles": "NC1=NC=C(C2=NC(N3CCOCC3)=NC(N3CCN(C(=O)CCC(=O)NCCCCCCCCCCCCNC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=N2)C(C(F)F)=N1", "label": -1}, "9262": {"pro_comp_id": 6008, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_566_lig_smina_out.mol2", "protac_path": "6008_protac.mol2", "smiles": "NC1=NC=C(C2=NC(N3CCOCC3)=NC(N3CCN(C(=O)CCC(=O)N4CCN(CCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)=N2)C(C(F)F)=N1", "label": -1}, "9263": {"pro_comp_id": 6008, "tar_path": "PI3Kbeta_P42338.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kbeta_P42338_566_lig_smina_out.mol2", "protac_path": "6008_protac.mol2", "smiles": "NC1=NC=C(C2=NC(N3CCOCC3)=NC(N3CCN(C(=O)CCC(=O)N4CCN(CCCCCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)=N2)C(C(F)F)=N1", "label": -1}, "9264": {"pro_comp_id": 6009, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_566_lig_smina_out.mol2", "protac_path": "6009_protac.mol2", "smiles": "NC1=NC=C(C2=NC(N3CCOCC3)=NC(N3CCN(C(=O)CCC(=O)NCCOCCOCCOCC(=O)NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=N2)C(C(F)F)=N1", "label": -1}, "9265": {"pro_comp_id": 6010, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_566_lig_smina_out.mol2", "protac_path": "6010_protac.mol2", "smiles": "NC1=NC=C(C2=NC(N3CCOCC3)=NC(N3CCN(C(=O)CCC(=O)N4CCC(CC5CCN(C6=CC7=C(C=C6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)=N2)C(C(F)F)=N1", "label": -1}, "9266": {"pro_comp_id": 6011, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_566_lig_smina_out.mol2", "protac_path": "6011_protac.mol2", "smiles": "NC1=NC=C(C2=NC(N3CCOCC3)=NC(N3CCN(C(=O)CCC(=O)NCCCCCCCCC#CC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)=N2)C(C(F)F)=N1", "label": -1}, "9267": {"pro_comp_id": 6012, "tar_path": "PI3Kalpha_P42336.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PI3Kalpha_P42336_566_lig_smina_out.mol2", "protac_path": "6012_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCCCCCCCCNC(=O)CCC(=O)N3CCN(C4=NC(C5=CN=C(N)N=C5C(F)F)=NC(N5CCOCC5)=N4)CC3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9268": {"pro_comp_id": 6013, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "6013_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOC3=CC(N4C5CCC4CN(C4=CC(C6=CC=CC=C6O)=NN=C4N)C5)=CC=N3)C(C)(C)C)C=C2)SC=N1", "label": -1}, "9270": {"pro_comp_id": 6014, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "6014_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(OCCOCCOCCOC4=CC(N5C6CCC5CN(C5=CC(C7=CC=CC=C7O)=NN=C5N)C6)=CC=N4)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "9272": {"pro_comp_id": 6015, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "6015_protac.mol2", "smiles": "CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(OCCN4CCN(CCOC5=CC(N6C7CCC6CN(C6=CC(C8=CC=CC=C8O)=NN=C6N)C7)=CC=N5)CC4)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "9274": {"pro_comp_id": 6016, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "6016_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(OCCN4CCN(CCOC5=CC(N6C7CCC6CN(C6=CC(C8=CC=CC=C8O)=NN=C6N)C7)=CC=N5)CC4)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "9276": {"pro_comp_id": 6017, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "6017_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(OCCN4CCN(CCOC5=CC(N6C7CCC6CN(C6=CC(C8=CC=CC=C8O)=NN=C6N)C7)=CC=N5)[C@H](C)C4)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "9278": {"pro_comp_id": 6018, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "6018_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(OCCN4CCN(CCOC5=CC(N6C7CCC6CN(C6=CC(C8=CC=CC=C8O)=NN=C6N)C7)=CC=N5)C[C@@H]4C)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "9280": {"pro_comp_id": 6019, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "6019_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(OCCN4CCC(O[C@H]5C[C@H](OC6=CC(N7C8CCC7CN(C7=CC(C9=CC=CC=C9O)=NN=C7N)C8)=CC=N6)C5)CC4)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "9282": {"pro_comp_id": 6020, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "6020_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(N4CCN(CCN5CCC(O[C@H]6C[C@H](OC7=CC(N8C9CCC8CN(C8=CC(C%10=CC=CC=C%10O)=NN=C8N)C9)=CC=N7)C6)CC5)CC4)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "9284": {"pro_comp_id": 6021, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "6021_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(N4CCN(CC5CCN(C[C@H]6C[C@H](OC7=CC(N8C9CCC8CN(C8=CC(C%10=CC=CC=C%10O)=NN=C8N)C9)=CC=N7)C6)CC5)CC4)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "9286": {"pro_comp_id": 6022, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "6022_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(N4CCC(O[C@H]5C[C@H](OC6=CC(N7C8CCC7CN(C7=CC(C9=CC=CC=C9O)=NN=C7N)C8)=CC=N6)C5)CC4)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "9288": {"pro_comp_id": 6023, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "6023_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(N4CCN(C[C@H]5C[C@H](OC6=CC(N7C8CCC7CN(C7=CC(C9=CC=CC=C9O)=NN=C7N)C8)=CC=N6)C5)CC4)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "9290": {"pro_comp_id": 6024, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "6024_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(N4CCC(CN5CCC(OC6=CC(N7C8CCC7CN(C7=CC(C9=CC=CC=C9O)=NN=C7N)C8)=CC=N6)CC5)CC4)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "9292": {"pro_comp_id": 6025, "tar_path": "SMARCA2_P51531.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "SMARCA2_P51531_348_lig_smina_out.mol2", "protac_path": "6025_protac.mol2", "smiles": "CC1=C(C2=CC=C([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C3=CC(OCC#CC4=CC=C(O[C@H]5C[C@H](OC6=CC(N7C8CCC7CN(C7=CC(C9=CC=CC=C9O)=NN=C7N)C8)=CC=N6)C5)C=N4)=NO3)C(C)C)C=C2)SC=N1", "label": -1}, "9294": {"pro_comp_id": 6026, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_567_lig_smina_out.mol2", "protac_path": "6026_protac.mol2", "smiles": "COC1=C(CNC(=O)C2=C(C)N(CC3CCN(CCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C3=CC=CC=C23)C(=O)[NH]C(C)=C1", "label": -1}, "9295": {"pro_comp_id": 6027, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_567_lig_smina_out.mol2", "protac_path": "6027_protac.mol2", "smiles": "COC1=C(CNC(=O)C2=C(C)N(CC3CCN(CCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C3=CC=CC=C23)C(=O)[NH]C(C)=C1", "label": -1}, "9296": {"pro_comp_id": 6028, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_567_lig_smina_out.mol2", "protac_path": "6028_protac.mol2", "smiles": "COC1=C(CNC(=O)C2=C(C)N(CC3CCN(CCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C3=CC=CC=C23)C(=O)[NH]C(C)=C1", "label": -1}, "9297": {"pro_comp_id": 6029, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_567_lig_smina_out.mol2", "protac_path": "6029_protac.mol2", "smiles": "COC1=C(CNC(=O)C2=C(C)N(CC3CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C3=CC=CC=C23)C(=O)[NH]C(C)=C1", "label": -1}, "9298": {"pro_comp_id": 6030, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_567_lig_smina_out.mol2", "protac_path": "6030_protac.mol2", "smiles": "COC1=C(CNC(=O)C2=C(C)N(CC3CCN(CCCCCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C3=CC=CC=C23)C(=O)[NH]C(C)=C1", "label": -1}, "9299": {"pro_comp_id": 6031, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_567_lig_smina_out.mol2", "protac_path": "6031_protac.mol2", "smiles": "COC1=C(CNC(=O)C2=C(C)N(CC3CCN(CCCC(=O)NCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C3=CC=CC=C23)C(=O)[NH]C(C)=C1", "label": -1}, "9300": {"pro_comp_id": 6032, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_567_lig_smina_out.mol2", "protac_path": "6032_protac.mol2", "smiles": "COC1=C(CNC(=O)C2=C(C)N(CC3CCN(CCCCCC(=O)NCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C3=CC=CC=C23)C(=O)[NH]C(C)=C1", "label": -1}, "9301": {"pro_comp_id": 6033, "tar_path": "EZH2_Q15910.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "EZH2_Q15910_567_lig_smina_out.mol2", "protac_path": "6033_protac.mol2", "smiles": "COC1=C(CNC(=O)C2=C(C)N(CC3CCN(CCCCCCCC(=O)NCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)CC3)C3=CC=CC=C23)C(=O)[NH]C(C)=C1", "label": -1}, "9302": {"pro_comp_id": 6034, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "cIAP1_Q13490.pdb", "e3_lig_path": "cIAP1_Q13490_38_lig_smina_out.mol2", "war_path": "GPX4_P36969_440_lig_smina_out.mol2", "protac_path": "6034_protac.mol2", "smiles": "COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@@H](CC1=CC=CC=C1)NC(=O)CCCCCCCN1C=C(CNC(=O)C2=CC=C([C@H]3C4=C(C[C@H](C(=O)OC)N3C(=O)CCl)C3=CC=CC=C3[NH]4)C=C2)N=N1", "label": -1}, "9303": {"pro_comp_id": 6035, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6035_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)C5=CN(CC6=CC=C(S(=O)(=O)F)C=C6)N=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9304": {"pro_comp_id": 6036, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6036_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)CC5=CN(CC6=CC=C(S(=O)(=O)F)C=C6)N=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9305": {"pro_comp_id": 6037, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6037_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)CCC5=CN(CC6=CC=C(S(=O)(=O)F)C=C6)N=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9306": {"pro_comp_id": 6038, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6038_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)CCCC5=CN(CC6=CC=C(S(=O)(=O)F)C=C6)N=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9307": {"pro_comp_id": 6039, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6039_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)CCCCC5=CN(CC6=CC=C(S(=O)(=O)F)C=C6)N=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9308": {"pro_comp_id": 6040, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6040_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)CCCCCC5=CN(CC6=CC=C(S(=O)(=O)F)C=C6)N=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9309": {"pro_comp_id": 6041, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6041_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)CCCCCCC5=CN(CC6=CC=C(S(=O)(=O)F)C=C6)N=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9310": {"pro_comp_id": 6042, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6042_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)CCCCCCCC5=CN(CC6=CC=C(S(=O)(=O)F)C=C6)N=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9311": {"pro_comp_id": 6043, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6043_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)CCCCCCCCC5=CN(CC6=CC=C(S(=O)(=O)F)C=C6)N=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9312": {"pro_comp_id": 6044, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6044_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)C5=CC=C(C6=CN(CC7=CC=C(S(=O)(=O)F)C=C7)N=N6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9313": {"pro_comp_id": 6045, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6045_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)C5=CC=CC(C6=CN(CC7=CC=C(S(=O)(=O)F)C=C7)N=N6)=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9314": {"pro_comp_id": 6046, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6046_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)C5=CC=CC=C5C5=CN(CC6=CC=C(S(=O)(=O)F)C=C6)N=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9315": {"pro_comp_id": 6047, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6047_protac.mol2", "smiles": "NC(CC1=CN(CC2=CC=C(S(=O)(=O)F)C=C2)N=N1)C(=O)N1CCN(C2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9316": {"pro_comp_id": 6048, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6048_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)CCNC(=O)C5=CC=C(C6=CN(CC7=CC=C(S(=O)(=O)F)C=C7)N=N6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9317": {"pro_comp_id": 6049, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6049_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)CCCCCNC(=O)C5=CC=C(C6=CN(CC7=CC=C(S(=O)(=O)F)C=C7)N=N6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9318": {"pro_comp_id": 6050, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6050_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(CC5CCN(CC6=CC=C(S(=O)(=O)F)C=C6)CC5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9319": {"pro_comp_id": 6051, "tar_path": "APT1_O75608.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "APT1_O75608_568_lig_smina_out.mol2", "protac_path": "6051_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(N4CCN(C(=O)CCCCC5=CN(CC(=O)N6CCN(C(=O)C7=CC=CO7)CC6)N=N5)CC4)=C3C2=O)C(=O)N1", "label": -1}, "9320": {"pro_comp_id": 6052, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6052_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5CCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=NC4=C3F)=C12", "label": -1}, "9321": {"pro_comp_id": 6053, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6053_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5CCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=NC4=C3F)=C12", "label": -1}, "9322": {"pro_comp_id": 6054, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6054_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5CCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=NC4=C3F)=C12", "label": -1}, "9323": {"pro_comp_id": 6055, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6055_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=NC4=C3F)=C12", "label": -1}, "9324": {"pro_comp_id": 6056, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6056_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5CCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=NC4=C3F)=C12", "label": -1}, "9325": {"pro_comp_id": 6057, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6057_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5CCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=NC4=C3F)=C12", "label": -1}, "9326": {"pro_comp_id": 6058, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6058_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5CCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=NC4=C3F)=C12", "label": -1}, "9327": {"pro_comp_id": 6059, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6059_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5CCCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=NC4=C3F)=C12", "label": -1}, "9328": {"pro_comp_id": 6060, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6060_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5CCCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=NC4=C3F)=C12", "label": -1}, "9329": {"pro_comp_id": 6061, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6061_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5CCC(=O)NCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=NC4=C3F)=C12", "label": -1}, "9330": {"pro_comp_id": 6062, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6062_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5CC5CCN(CCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)=NC4=C3F)=C12", "label": -1}, "9331": {"pro_comp_id": 6063, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6063_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5C[C@H]5CC[C@H](C(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)C6=CC=C(C7=C(C)N=CS7)C=C6)C(C)(C)C)CC5)=NC4=C3F)=C12", "label": -1}, "9332": {"pro_comp_id": 6064, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6064_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5C5CC6(CCN(CC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)C7=CC=C(C8=C(C)N=CS8)C=C7)C(C)(C)C)CC6)C5)=NC4=C3F)=C12", "label": -1}, "9333": {"pro_comp_id": 6065, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6065_protac.mol2", "smiles": "CCC1=CC=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5C5CCC6(CC5)CCN(CC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C7=C(C)N=CS7)C=C5)C(C)(C)C)CC6)=NC4=C3F)=C12", "label": -1}, "9334": {"pro_comp_id": 6066, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6066_protac.mol2", "smiles": "CCC1=C(F)C=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5CCCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=NC4=C3F)=C12", "label": -1}, "9335": {"pro_comp_id": 6067, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_15_lig_smina_out.mol2", "war_path": "KRAS_G12D_P01116_569_lig_smina_out.mol2", "protac_path": "6067_protac.mol2", "smiles": "C#CC1=C(F)C=CC2=CC(O)=CC(C3=NC=C4C(N5C[C@@H]6CC[C@H](C5)N6)=NC(OC[C@@H]5CCCN5CCCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)C5=CC=C(C6=C(C)N=CS6)C=C5)C(C)(C)C)=NC4=C3F)=C12", "label": -1}, "9337": {"pro_comp_id": 6069, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6069_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9338": {"pro_comp_id": 6070, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6070_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9339": {"pro_comp_id": 6071, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6071_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9340": {"pro_comp_id": 6072, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6072_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9341": {"pro_comp_id": 6073, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6073_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)COCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9342": {"pro_comp_id": 6074, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6074_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9343": {"pro_comp_id": 6075, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6075_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCOCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9344": {"pro_comp_id": 6076, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6076_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)COCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9345": {"pro_comp_id": 6077, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6077_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCCCCOC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9346": {"pro_comp_id": 6078, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6078_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCOCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9347": {"pro_comp_id": 6079, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6079_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCCCC#CC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9348": {"pro_comp_id": 6080, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6080_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCOCCC#CC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9349": {"pro_comp_id": 6081, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6081_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9350": {"pro_comp_id": 6082, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6082_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC=CC(C(F)F)=C3F)=C2C=C1OCC1(CN(C)C(=O)CCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9351": {"pro_comp_id": 6083, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6083_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)C(C)(C)O)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9352": {"pro_comp_id": 6084, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6084_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC=CC(C(F)(F)C(C)(C)O)=C3F)=C2C=C1OCC1(CN(C)C(=O)CCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9353": {"pro_comp_id": 6085, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6085_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC=CC(C#N)=C3C)=C2C=C1OCC1(CN(C)C(=O)CCCCCCNC2=CC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9354": {"pro_comp_id": 6086, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6086_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2)CC1", "label": -1}, "9355": {"pro_comp_id": 6087, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_4_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6087_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCCCCNC2=CC=CC3=C2CN(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9356": {"pro_comp_id": 6088, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_82_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6088_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCCCCNC2=C(F)C=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9357": {"pro_comp_id": 6089, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_82_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6089_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCCCCNC2=CC=C3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3=C2F)CC1", "label": -1}, "9358": {"pro_comp_id": 6090, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_82_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6090_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCCCCNC2=CC=C(F)C3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9359": {"pro_comp_id": 6091, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6091_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCCCCNC2=NC=CC3=C2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", "label": -1}, "9360": {"pro_comp_id": 6092, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6092_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)C2CCN(CCNC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "9361": {"pro_comp_id": 6093, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6093_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)C2CCN(C3CCC(NC4=CC=CC5=C4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1", "label": -1}, "9362": {"pro_comp_id": 6094, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6094_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCOC2CCC(NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "9363": {"pro_comp_id": 6095, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6095_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCCN(C)C2CCC(NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "9364": {"pro_comp_id": 6096, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_2_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6096_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CCC(=O)N(C)C2CCC(NC3=CC=CC4=C3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1", "label": -1}, "9365": {"pro_comp_id": 6097, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6097_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CN2CCN(C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)CC1", "label": -1}, "9366": {"pro_comp_id": 6098, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6098_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CN2CCN(C3CN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)C3)CC2)CC1", "label": -1}, "9367": {"pro_comp_id": 6099, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6099_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CN2CCC(CN3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)CC1", "label": -1}, "9368": {"pro_comp_id": 6100, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6100_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)CN2CCC(OC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)CC1", "label": -1}, "9369": {"pro_comp_id": 6101, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6101_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)C2CCC(N3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)CC1", "label": -1}, "9370": {"pro_comp_id": 6102, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6102_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)C2CCN(C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)CC1", "label": -1}, "9371": {"pro_comp_id": 6103, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6103_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)C2CCN(C(=O)C3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)CC1", "label": -1}, "9372": {"pro_comp_id": 6104, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6104_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)C2CCC(NC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)CC1", "label": -1}, "9373": {"pro_comp_id": 6105, "tar_path": "SOS1_Q07889.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "SOS1_Q07889_491_lig_smina_out.mol2", "protac_path": "6105_protac.mol2", "smiles": "COC1=CC2=NC(C)=NC(N[C@H](C)C3=CC(N)=CC(C(F)(F)F)=C3)=C2C=C1OCC1(CN(C)C(=O)C2CCC(OC3CCN(C4=CC=C5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5=C4)CC3)CC2)CC1", "label": -1}, "9374": {"pro_comp_id": 6106, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "6106_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCNC(=O)CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=N2)=C1", "label": -1}, "9375": {"pro_comp_id": 6107, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "6107_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCNC(=O)CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=N2)=C1", "label": -1}, "9376": {"pro_comp_id": 6108, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "6108_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCNC(=O)CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC3=CC=C(C4=C(C)N=CS4)C=C3)C(C)(C)C)=N2)=C1", "label": -1}, "9377": {"pro_comp_id": 6109, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "6109_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC3=CC=C(NC(=O)CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)=N2)=C1", "label": -1}, "9378": {"pro_comp_id": 6110, "tar_path": "PIKfyve_Q9Y2I7.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_12_lig_smina_out.mol2", "war_path": "PIKfyve_Q9Y2I7_394_lig_smina_out.mol2", "protac_path": "6110_protac.mol2", "smiles": "CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC3=CC=C(NC(=O)CCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(C5=C(C)N=CS5)C=C4)C(C)(C)C)C=C3)=N2)=C1", "label": -1}, "9379": {"pro_comp_id": 6111, "tar_path": "GPX4_P36969.pdb", "e3_ligase_path": "CRBN_Q96SW2.pdb", "e3_lig_path": "CRBN_Q96SW2_3_lig_smina_out.mol2", "war_path": "GPX4_P36969_426_lig_smina_out.mol2", "protac_path": "6111_protac.mol2", "smiles": "O=C1CCC(N2C(=O)C3=CC=CC(OCC(=O)N4CCN(CC(=O)NC5=CC=C(N(C(=O)CCl)C(C(=O)NCCC6=CC=CC=C6)C6=CC=CS6)C=C5)CC4)=C3C2=O)C(=O)N1", "label": -1}} \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/arcrbn_pocket_graph.pt b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/arcrbn_pocket_graph.pt new file mode 100644 index 0000000000000000000000000000000000000000..783d64676b3dab9dd21357a9406b5efdcfe6f013 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/arcrbn_pocket_graph.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:98f70b82b731760b2b25b9ae0e7b1a917a88fd215f2ba4e61cf1654207d137e3 +size 35405 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/arcrbn_target_feature.npy b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/arcrbn_target_feature.npy new file mode 100644 index 0000000000000000000000000000000000000000..32c1b5885106ad5a1f7a6eb3970df9ce13d7b65c --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/arcrbn_target_feature.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9ef6c2c04f54c6585cdac4e3d0ffb38c15ba7d1912a29f25f6a4967c7e13799e +size 368 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd4_pocket_graph.pt b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd4_pocket_graph.pt new file mode 100644 index 0000000000000000000000000000000000000000..6fca2b4d8367b2617e5386d2fb11a24426df7354 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd4_pocket_graph.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8dbda805c329bc5804d95983acaf4260e712bfa8fefcc5f39d76b4d2cd3583b9 +size 15675 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd4_target_feature.npy b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd4_target_feature.npy new file mode 100644 index 0000000000000000000000000000000000000000..e017d9c84eb24cd5c27c4695edde636751537228 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd4_target_feature.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:28a1903da353ff6a92c4d4b8828e66e7264bcd4f07a27329d2f898cf000f63e4 +size 368 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd4crbn_target_feature.npy b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd4crbn_target_feature.npy new file mode 100644 index 0000000000000000000000000000000000000000..e017d9c84eb24cd5c27c4695edde636751537228 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd4crbn_target_feature.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:28a1903da353ff6a92c4d4b8828e66e7264bcd4f07a27329d2f898cf000f63e4 +size 368 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd9_pocket_graph.pt b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd9_pocket_graph.pt new file mode 100644 index 0000000000000000000000000000000000000000..ab5d30fa4a6adec830d40d34809a6646a9dfe368 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd9_pocket_graph.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:89346178dfdc8fd277c57d08293a903133a263b1206184224cf250f71ad8f3a0 +size 201019 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd9_target_feature.npy b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd9_target_feature.npy new file mode 100644 index 0000000000000000000000000000000000000000..39a436ccfe04d585f7b8f5730ae8cc9e6f239cc6 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/brd9_target_feature.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dbe5d7e51907b44396a891a574010544f9e7461c09618d940fe26ddf59ef8473 +size 368 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/case_study_1.json b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/case_study_1.json new file mode 100644 index 0000000000000000000000000000000000000000..46999fa36c05d1bcf4d0a5fa5b6edc450fe1c6fd --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/case_study_1.json @@ -0,0 +1 @@ +{"c0": {"pro_comp_id": "26", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_26_protac.mol2", "smiles": "COC1=CC(C(C2=C3C=NC=C2)=CN(C)C3=O)=CC(OC)=C1CN4CCN(CCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC([C@@H]7C[C@@H](O)CN7C([C@H](C(C)(C)C)NC(C8(F)CC8)=O)=O)=O)CC4", "label": 0}, "c1": {"pro_comp_id": "27", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_27_protac.mol2", "smiles": "COC1=CC(C(C2=C3C=NC=C2)=CN(C)C3=O)=CC(OC)=C1CN4CCN(CCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC([C@@H]7C[C@@H](O)CN7C([C@H](C(C)(C)C)NC(C8(C#N)CC8)=O)=O)=O)CC4", "label": 0}, "c2": {"pro_comp_id": "28", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_28_protac.mol2", "smiles": "COC1=CC(C(C2=C3C=NC=C2)=CN(C)C3=O)=CC(OC)=C1CN4CCN(CCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC([C@@H]7C[C@@H](O)CN7C([C@H](C(C)(C)C)NC(C)=O)=O)=O)CC4", "label": 0}, "c3": {"pro_comp_id": "29", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_29_protac.mol2", "smiles": "COC1=CC(C(C2=C3C=NC=C2)=CN(C)C3=O)=CC(OC)=C1CN4CCN(CCOCCOCCOCCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC([C@@H]7C[C@@H](O)CN7C([C@H](C(C)(C)C)NC(C8(F)CC8)=O)=O)=O)CC4", "label": 0}, "c4": {"pro_comp_id": "33", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_33_protac.mol2", "smiles": "OCCOCCOCCCCC=C", "label": 0}, "c5": {"pro_comp_id": "46", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_46_protac.mol2", "smiles": "COC1=CC(C(C2=C3C=NC=C2)=CN(C)C3=O)=CC(OC)=C1CN4CCN(CCOCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC([C@@H]7C[C@@H](O)CN7C([C@H](C(C)(C)C)NC(C8(F)CC8)=O)=O)=O)CC4", "label": 1}, "c6": {"pro_comp_id": "51", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_51_protac.mol2", "smiles": "COC1=CC(C2=CN(C)C(=O)C3=CN=CC=C23)=CC(OC)=C1CN1CCN(CCCCCOC2=CC(C3=C(C)N=CS3)=CC=C2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1", "label": 1}, "c7": {"pro_comp_id": "52", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_52_protac.mol2", "smiles": "COC(C=C(C(C1=C2C=NC=C1)=CN(C)C2=O)C(OC)=C3)=C3CN4CCN(CCCCCOC5=CC(C6=C(C)N=CS6)=CC=C5CNC([C@@H]7C[C@@H](O)CN7C([C@H](C(C)(C)C)NC(C8(F)CC8)=O)=O)=O)CC4", "label": 0}, "c8": {"pro_comp_id": "57", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_57_protac.mol2", "smiles": "CC1=C(SC=N1)C2=CC=C(CNC([C@@H]3C[C@@H](O)CN3C([C@H](C(C)(C)C)NC(C4(F)CC4)=O)=O)=O)C(OCCOCCOCC(NC5CN(CC6=C(OC)C=C(C(C7=C8C=NC=C7)=CN(C)C8=O)C=C6OC)C5)=O)=C2", "label": 1}, "c9": {"pro_comp_id": "59", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_59_protac.mol2", "smiles": "CC1=C(SC=N1)C2=CC=C(CNC([C@@H]3C[C@@H](O)CN3C([C@H](C(C)(C)C)NC(C4(F)CC4)=O)=O)=O)C(OCCOCCOCCOCC(NC5CN(CC6=C(OC)C=C(C(C7=C8C=NC=C7)=CN(C)C8=O)C=C6OC)C5)=O)=C2", "label": 1}, "c10": {"pro_comp_id": "61", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_61_protac.mol2", "smiles": "CC1=C(SC=N1)C2=CC=C(CNC([C@@H]3C[C@@H](O)CN3C([C@H](C(C)(C)C)NC(C4(F)CC4)=O)=O)=O)C(OCCCCC(NC5CN(CC6=C(OC)C=C(C(C7=C8C=NC=C7)=CN(C)C8=O)C=C6OC)C5)=O)=C2", "label": 1}, "c11": {"pro_comp_id": "64", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_64_protac.mol2", "smiles": "CC1=C(SC=N1)C2=CC=C(CNC([C@@H]3C[C@@H](O)CN3C([C@H](C(C)(C)C)NC(C4(F)CC4)=O)=O)=O)C(OCCOCCCCC(NC5CN(CC6=C(OC)C=C(C(C7=C8C=NC=C7)=CN(C)C8=O)C(OC)=C6)C5)=O)=C2", "label": 0}, "c12": {"pro_comp_id": "67", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_67_protac.mol2", "smiles": "CC1=C(SC=N1)C2=CC=C(CNC([C@@H]3C[C@@H](O)CN3C([C@H](C(C)(C)C)NC(C4(F)CC4)=O)=O)=O)C(OCCOCC(OCC)OCC)=C2", "label": 0}, "c13": {"pro_comp_id": "68", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_68_protac.mol2", "smiles": "CC1=C(SC=N1)C2=CC=C(CNC([C@@H]3C[C@@H](O)CN3C([C@H](C(C)(C)C)NC(C4(F)CC4)=O)=O)=O)C(OCCCCC(OC)OC)=C2", "label": 0}, "c14": {"pro_comp_id": "69", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_69_protac.mol2", "smiles": "CC1=C(SC=N1)C2=CC=C(CNC([C@@H]3C[C@@H](O)CN3C([C@H](C(C)(C)C)NC(C4(F)CC4)=O)=O)=O)C(OCCOCC([H])=O)=C2", "label": 0}, "c15": {"pro_comp_id": "70", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_70_protac.mol2", "smiles": "CC1=C(SC=N1)C2=CC=C(CNC([C@@H]3C[C@@H](O)CN3C([C@H](C(C)(C)C)NC(C4(F)CC4)=O)=O)=O)C(OCCCCC([H])=O)=C2", "label": 0}, "c16": {"pro_comp_id": "75", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_75_protac.mol2", "smiles": "ClC1=CNC2=C(NS(C3=CC=C(C([H])=O)C=C3)(=O)=O)C=CC=C21", "label": 0}, "c17": {"pro_comp_id": "78", "tar_path": "BRD9_Q9H8M2.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "BRD9_Q9H8M2_125_lig_smina_out.mol2", "protac_path": "VZ185_78_protac.mol2", "smiles": "COC(C=C(C1=CN(C)C(C2=C1C=CN=C2)=O)C=C3OC)=C3CN4CCN(CCOCCOCCOCC(OC(C)(C)C)=O)CC4", "label": 0}} \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/case_study_2.json b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/case_study_2.json new file mode 100644 index 0000000000000000000000000000000000000000..7451c0f2f889e5645bb9df8f1d38242db4353314 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/case_study_2.json @@ -0,0 +1 @@ +{"c0": {"pro_comp_id": 1, "tar_path": "KRAS_P01116.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_1_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 1}, "c1": {"pro_comp_id": 2, "tar_path": "KRAS_G12C_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_2_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 1}, "c2": {"pro_comp_id": 3, "tar_path": "KRAS_G12A_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_3_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 1}, "c3": {"pro_comp_id": 4, "tar_path": "KRAS_G12D_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_4_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 1}, "c4": {"pro_comp_id": 5, "tar_path": "KRAS_G12V_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_5_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 1}, "c5": {"pro_comp_id": 6, "tar_path": "KRAS_G13C_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_6_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 1}, "c6": {"pro_comp_id": 7, "tar_path": "KRAS_G13D_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_7_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 1}, "c7": {"pro_comp_id": 8, "tar_path": "KRAS_G13V_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_8_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 1}, "c8": {"pro_comp_id": 9, "tar_path": "KRAS_Q61E_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_9_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 1}, "c9": {"pro_comp_id": 10, "tar_path": "KRAS_A146V_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_10_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 1}, "c10": {"pro_comp_id": 11, "tar_path": "KRAS_Q61P_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_11_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 1}, "c11": {"pro_comp_id": 12, "tar_path": "KRAS_Q61H_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_12_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 0}, "c12": {"pro_comp_id": 13, "tar_path": "KRAS_Q61K_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_13_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 0}, "c13": {"pro_comp_id": 14, "tar_path": "KRAS_Q61L_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_14_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 0}, "c14": {"pro_comp_id": 15, "tar_path": "KRAS_Q61R_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_15_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 0}, "c15": {"pro_comp_id": 16, "tar_path": "KRAS_G12R_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_16_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 0}, "c16": {"pro_comp_id": 17, "tar_path": "KRAS_A146P_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_17_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 1}, "c17": {"pro_comp_id": 18, "tar_path": "KRAS_A146T_mutant.pdb", "e3_ligase_path": "VHL_P40337.pdb", "e3_lig_path": "VHL_P40337_14_lig_smina_out.mol2", "war_path": "ACBI3.mol2", "protac_path": "ACBI3_18_protac.mol2", "smiles": "C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O", "label": 1}} \ No newline at end of file diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/cdk6crbn_pocket_graph.pt b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/cdk6crbn_pocket_graph.pt new file mode 100644 index 0000000000000000000000000000000000000000..bf026b255cbae8ad9615164af21b5f56e9664c06 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/cdk6crbn_pocket_graph.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0193874c2150e40a2e8c7a6b4eddf1c9b1768ac0573716b0fbf79e365de62310 +size 32607 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/cdk6crbn_target_feature.npy b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/cdk6crbn_target_feature.npy new file mode 100644 index 0000000000000000000000000000000000000000..798ae5a1fcd8c871cbd477a4be1d9031278a15c8 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/cdk6crbn_target_feature.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4da1adf39d018d61cd80a67f5950eaf734b425b69690a157c392d792b020712a +size 368 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/crbn_e3_feature.npy b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/crbn_e3_feature.npy new file mode 100644 index 0000000000000000000000000000000000000000..7264a86383ddbff0a3c5750c9c92e5792bb2a6b8 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/crbn_e3_feature.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:71f830577fd901b6be42b9bb8f02f12e25245aefafac709d0b68910dfa8214db +size 368 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/crbn_pocket_graph.pt b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/crbn_pocket_graph.pt new file mode 100644 index 0000000000000000000000000000000000000000..b503bb3f38d8ac1c0250d0b4748602625b0c84b0 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/crbn_pocket_graph.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6e4e8e6756a343379118150370061f1b781d36f1bc681693d6d7fd8a8d0bce12 +size 25467 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/egfr_pocket_graph.pt b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/egfr_pocket_graph.pt new file mode 100644 index 0000000000000000000000000000000000000000..e8bf4564de61f8cf4f6d9984072427097a6c13a5 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/egfr_pocket_graph.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5d86cd0d80363bab3c2835aefa817181cd96b2e0c14b35c55e384cf8e9dc64c1 +size 32602 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/egfr_target_feature.npy b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/egfr_target_feature.npy new file mode 100644 index 0000000000000000000000000000000000000000..b38c5c027b80f1ad578ee6735575ad4c01c436c0 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/egfr_target_feature.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c31f02bfeb6ce63b0fcf41a7b235556dc2b76ab6054626116c08434a29b639de +size 368 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/krasvhl_pocket_graph.pt b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/krasvhl_pocket_graph.pt new file mode 100644 index 0000000000000000000000000000000000000000..8056ade670bbe077d690006c0d782bb3e0154858 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/krasvhl_pocket_graph.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:79efc62c546142277c6cba995d7926ca0dc3b600c2e98cce766519054243284c +size 25686 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/krasvhl_target_feature.npy b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/krasvhl_target_feature.npy new file mode 100644 index 0000000000000000000000000000000000000000..567a7ef23824cd1cb73aca266402e1034c88e3dc --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/krasvhl_target_feature.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:51d50af89f905b6a4eb1f1d2b90d9ca8a2ee7e7dbace16fdab56e159f2c0385f +size 368 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/processed/ligase_pocket.pt b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/processed/ligase_pocket.pt new file mode 100644 index 0000000000000000000000000000000000000000..1b438063ba232d778558c532d27972be4687f6fa --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/processed/ligase_pocket.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3b35bb97bddce48ccc5ebddbdb435a98654b94f569441cf6f8bc66e3a11e4d38 +size 419524 diff --git a/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/vhl_e3_feature_egfr.npy b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/vhl_e3_feature_egfr.npy new file mode 100644 index 0000000000000000000000000000000000000000..e40adeae189f836598c301c37fd86e5ef5fe2b92 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/degrademaster/data/case_study/vhl_e3_feature_egfr.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aca7d4ba3f95a2d903e542f761c3d448323d7ff8a9e1d58e58d9b8bd55d0a74a +size 368 diff --git a/CupOFMoCA-PROTAC/src/protac/ARCRBN.py b/CupOFMoCA-PROTAC/src/protac/ARCRBN.py new file mode 100644 index 0000000000000000000000000000000000000000..3f2b9469595edd5404f49de8a899358c55864ef7 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/protac/ARCRBN.py @@ -0,0 +1,333 @@ +""" +AR-CRBN PROTAC Builder (mixed chemistry: amide on warhead side, SNAr on E3 side) +Target: Androgen Receptor (AR T878A) +E3 Ligase: CRBN (pomalidomide/thalidomide-based binder) +Source: PROTAC-DB ID 2525 + +Reference PROTAC (PROTAC-DB #2525, MW = 777 Da): + CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C(N3CCN(CC4CN(C5=CC=C6 + C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)C4)CC3)C=C2)CC1 + Linker: C1CN(CC2CNC2)CCN1 (piperazine-azetidine diamine, MW 155 Da) + +Linker chemistry: DIAMINE termini (fix_termini='amine') + The generated linker has two free secondary N atoms. + Warhead provides a COOH electrophile; E3 provides an electrophilic aromatic C-F. + + Warhead-COOH + linker-N → secondary amide (warhead side) + E3-Ar-F + linker-N → C-N aromatic bond via SNAr (E3 side) + +Warhead (COOH-armed, MW ≈ 388 Da): + 4-[((1R,4R)-4-(N-methyl-N-(4-cyano-3-chlorophenyl)amino)cyclohexyl)amino]benzoic + acid. The para-COOH reacts with the linker's secondary amine → amide. + +E3 Ligand (5-fluorothalidomide, MW ≈ 276 Da): + 2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindoline-1,3-dione. + C5-F undergoes SNAr with the linker's secondary amine → aromatic C-N bond. +""" + +from rdkit import Chem +from rdkit.Chem import AllChem, Descriptors +from rdkit import RDLogger +from typing import Optional + +try: + from .protac_builder import PROTAC_Builder +except ImportError: + from protac_builder import PROTAC_Builder + +RDLogger.DisableLog("rdApp.error") + + +# --------------------------------------------------------------------------- +# Component SMILES +# --------------------------------------------------------------------------- + +# AR antagonist scaffold with COOH arm — reacts with linker piperazine-N → amide +AR_WARHEAD_SMILES = "OC(=O)c1ccc(N[C@H]2CC[C@H](N(C)c3ccc(C#N)c(Cl)c3)CC2)cc1" + +# 5-fluorothalidomide (CRBN binder): C5-F undergoes SNAr with linker azetidine-N +CRBN_E3_SMILES = "Fc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O" + +AR_WARHEAD_MOL = Chem.MolFromSmiles(AR_WARHEAD_SMILES) +CRBN_E3_MOL = Chem.MolFromSmiles(CRBN_E3_SMILES) + +# Standard interface aliases +WARHEAD_MOL = AR_WARHEAD_MOL +E3_MOL = CRBN_E3_MOL +WARHEAD_SMILES = AR_WARHEAD_SMILES +E3_SMILES = CRBN_E3_SMILES + +# Reactive SMARTS (used by batch_report.py to locate reactive atoms in the free fragments) +WH_REACTIVE_SMARTS = "[CX3](=[OX1])[OX2H1]" # warhead COOH carbonyl C +E3_REACTIVE_SMARTS = "[c][F]" # E3 isoindoline C5 bearing F + +# Linker attachment SMARTS — linker must expose two secondary amines +_NH_SMARTS = "[NX3;!H0;!$(NC=O);!$(NS=O);!$(N=O)]" + +# Fallback substructure patterns for batch_report.py assembly check +WARHEAD_PAT = Chem.MolFromSmarts("[NX3](C)c1ccc(C#N)c(Cl)c1") # N-methyl-4-cyano-3-Cl-aniline +E3_PAT = Chem.MolFromSmarts("O=C1NC(=O)CCC1") # glutarimide (CRBN) + + +class ARCRBN_PROTAC_Builder(PROTAC_Builder): + """ + PROTAC builder for AR-CRBN (PROTAC-DB #2525). + + Warhead side: COOH (electrophile) + linker secondary amine → amide bond. + E3 side: isoindoline C5-F (SNAr electrophile) + linker secondary amine → aromatic C-N. + + Use with --fix_termini amine in defog_guided.py. + """ + + _COOH_SMARTS = "[CX3](=[OX1])[OX2H1]" + _AR_F_SMARTS = "[c][F]" + _NH_SMARTS = "[NX3;!H0;!$(NC=O);!$(NS=O);!$(N=O)]" + _AMIDE_SMARTS = "[NX3H0,NX3H1][CX3](=[OX1])[#6]" + # Aromatic C-N in assembled PROTAC (isoindoline C5 bonded to non-amide N) + _AR_CN_SMARTS = "c1ccc2c(c1)C(=O)N(*)C2=O" + + def __init__(self, warhead: Optional[Chem.Mol] = None, + e3: Optional[Chem.Mol] = None): + # Initialize patterns before super().__init__() which calls _verify_* + self._cooh_pat = Chem.MolFromSmarts(self._COOH_SMARTS) + self._ar_f_pat = Chem.MolFromSmarts(self._AR_F_SMARTS) + self._nh_pat = Chem.MolFromSmarts(self._NH_SMARTS) + self._amide_pat = Chem.MolFromSmarts(self._AMIDE_SMARTS) + self._ar_cn_pat = Chem.MolFromSmarts(self._AR_CN_SMARTS) + self._ar_core = Chem.MolFromSmarts("[NX3](C)c1ccc(C#N)c(Cl)c1") + self._glutarimide = Chem.MolFromSmarts("O=C1NC(=O)CCC1") + super().__init__( + warhead=warhead if warhead is not None else AR_WARHEAD_MOL, + e3=e3 if e3 is not None else CRBN_E3_MOL, + warhead_name="AR antagonist (COOH-armed)", + e3_name="5-fluorothalidomide (CRBN binder, SNAr)", + ) + + # Warhead side: linker secondary amine + warhead COOH → secondary amide + self._amide_rxn = AllChem.ReactionFromSmarts( + "[NX3;!H0;!$(NC=O);!$(NS=O):1].[CX3:2](=[OX1:3])[OX2H1]" + ">>[N:1][CX3:2](=[OX1:3])" + ) + # E3 side: linker secondary amine + E3 aromatic C-F → aromatic C-N (SNAr) + self._snAr_rxn = AllChem.ReactionFromSmarts( + "[NX3;!H0;!$(NC=O);!$(NS=O):1].[c:2][F,Cl]>>[c:2][N:1]" + ) + + def _verify_warhead_reactive_group(self): + if self.warhead_mol is not None and self.warhead_mol.HasSubstructMatch(self._cooh_pat): + print("✓ AR warhead: COOH reactive group confirmed") + else: + print("⚠ AR warhead: no COOH detected — check warhead SMILES") + + def _verify_e3_reactive_group(self): + if self.e3_mol is not None and self.e3_mol.HasSubstructMatch(self._ar_f_pat): + print("✓ CRBN E3: aromatic C-F (SNAr) reactive group confirmed") + else: + print("⚠ CRBN E3: no Ar-F detected — check E3 SMILES") + + # ------------------------------------------------------------------ + # Linker attachment site detection + # ------------------------------------------------------------------ + + def _reactive_amine_atoms(self, linker_mol: Chem.Mol) -> list: + """Find secondary/primary amine N atoms on the linker (attachment sites).""" + results, seen = [], set() + for m in linker_mol.GetSubstructMatches(self._nh_pat): + n_idx = m[0] + if n_idx not in seen: + seen.add(n_idx) + results.append({"idx": n_idx}) + return results + + def find_linker_attachment_sites(self, linker_mol: Chem.Mol, + amide_only: bool = False) -> list: + """Return all ordered (warhead_site, e3_site) amine pairs for assembly.""" + amines = self._reactive_amine_atoms(linker_mol) + sites, seen = [], set() + for w in amines: + for e in amines: + key = (w["idx"], e["idx"]) + if key not in seen and w["idx"] != e["idx"]: + seen.add(key) + sites.append({ + "warhead_site": w["idx"], + "warhead_type": "amine", + "warhead_restored": False, + "e3_site": e["idx"], + "e3_type": "amine", + "e3_restored": False, + }) + return sites + + # ------------------------------------------------------------------ + # Assembly: amide (warhead) + SNAr (E3) + # ------------------------------------------------------------------ + + def _assemble_protac(self, linker_mol: Chem.Mol, + warhead_site_idx: int, e3_site_idx: int, + warhead_type: str = "amine", e3_type: str = "amine", + warhead_restored: bool = False, + e3_restored: bool = False) -> Optional[str]: + """ + Step 1: tagged linker-N (e3 side) + E3 aromatic C-F → SNAr intermediate. + Step 2: remaining linker-N (warhead side) + Warhead-COOH → PROTAC (amide). + """ + # Tag the e3-side amine on the linker + rw = Chem.RWMol(linker_mol) + rw.GetAtomWithIdx(e3_site_idx).SetAtomMapNum(99) + try: + Chem.SanitizeMol(rw) + except Exception: + return None + tagged_linker = rw.GetMol() + + # Step 1: tagged linker-N + E3 Ar-F → SNAr (aromatic C-N bond) + step1_rxn = AllChem.ReactionFromSmarts( + "[NX3;!H0;!$(NC=O):99].[c:2][F,Cl]>>[c:2][N:99]" + ) + products1 = step1_rxn.RunReactants((tagged_linker, self.e3_mol)) + if not products1: + return None + + intermediate = None + for prod_tuple in products1: + try: + mol = prod_tuple[0] + Chem.SanitizeMol(mol) + intermediate = mol + break + except Exception: + continue + if intermediate is None: + return None + + # Clear atom map tag + rw2 = Chem.RWMol(intermediate) + for atom in rw2.GetAtoms(): + if atom.GetAtomMapNum() == 99: + atom.SetAtomMapNum(0) + intermediate = rw2.GetMol() + + # Step 2: remaining linker-N + Warhead-COOH → amide + products2 = self._amide_rxn.RunReactants((intermediate, self.warhead_mol)) + if not products2: + return None + + for prod_tuple in products2: + try: + protac_mol = prod_tuple[0] + Chem.SanitizeMol(protac_mol) + return Chem.MolToSmiles(protac_mol) + except Exception: + continue + return None + + # ------------------------------------------------------------------ + # Validation + # ------------------------------------------------------------------ + + def check_attachment_site_compatibility(self, protac_mol: Chem.Mol) -> bool: + has_amide = len(protac_mol.GetSubstructMatches(self._amide_pat)) >= 1 + no_cooh = len(protac_mol.GetSubstructMatches(self._cooh_pat)) == 0 + no_ar_f = not protac_mol.HasSubstructMatch(self._ar_f_pat) + has_cores = self.has_warhead_core(protac_mol) and self.has_e3_core(protac_mol) + return (has_amide and no_cooh and no_ar_f) or has_cores + + def has_warhead_core(self, protac_mol: Chem.Mol) -> bool: + return protac_mol.HasSubstructMatch(self._ar_core) + + def has_e3_core(self, protac_mol: Chem.Mol) -> bool: + return protac_mol.HasSubstructMatch(self._glutarimide) + + def _basic_validation(self, protac_mol: Chem.Mol) -> dict: + checks = { + "has_warhead_core": self.has_warhead_core(protac_mol), + "has_e3_core": self.has_e3_core(protac_mol), + "has_amide_bond": len(protac_mol.GetSubstructMatches(self._amide_pat)) >= 1, + "no_unreacted_cooh": len(protac_mol.GetSubstructMatches(self._cooh_pat)) == 0, + "no_unreacted_ar_f": not protac_mol.HasSubstructMatch(self._ar_f_pat), + } + checks["attachment_site_valid"] = self.check_attachment_site_compatibility(protac_mol) + checks["_passed"] = all([ + checks["has_warhead_core"], + checks["has_e3_core"], + checks["has_amide_bond"], + checks["no_unreacted_cooh"], + checks["no_unreacted_ar_f"], + ]) + return checks + + +Builder = ARCRBN_PROTAC_Builder + + +# --------------------------------------------------------------------------- +# Self-test +# --------------------------------------------------------------------------- + +if __name__ == "__main__": + RDLogger.DisableLog("rdApp.error") + print("=" * 70) + print("AR-CRBN PROTAC Builder — Self-Test (amide + SNAr chemistry)") + print(f"Warhead : AR antagonist with COOH arm (amide coupling)") + print(f"E3 : 5-fluorothalidomide (CRBN binder, SNAr at C5-F)") + print(f"Linker : diamine (two secondary N termini)") + print(f"Chemistry: linker-N + COOH → amide (WH) | linker-N + Ar-F → C-N (E3)") + print("=" * 70) + + builder = ARCRBN_PROTAC_Builder() + builder._verify_warhead_reactive_group() + builder._verify_e3_reactive_group() + + # Reference linker from PROTAC-DB #2525: piperazine-azetidine diamine + # Two secondary amines: piperazine-NH (warhead side) and azetidine-NH (E3 side) + test_linkers = [ + ("C1CN(CC2CNC2)CCN1", "Piperazine-azetidine (PROTAC-DB #2525 reference)"), + ("NCCOCCOCCN", "PEG-diamine (two primary amines)"), + ("N1CCNCC1", "Piperazine (two secondary amines)"), + ("OC(=O)CCCCC(=O)O", "Diacid — no amines, should fail"), + ("NCCCN", "Propane-1,3-diamine"), + ("C1CCN(CC1)CCN", "Piperazine-ethylamine"), + ] + + print() + for smiles, desc in test_linkers: + linker_mol = Chem.MolFromSmiles(smiles) + print(f"Linker : {desc}") + if linker_mol is None: + print(" [SKIP] unparseable SMILES") + print("-" * 70) + continue + try: + result = builder.assemble(linker_mol, return_all=False) + except ValueError: + result = None + if result: + m = Chem.MolFromSmiles(result) + mw = Descriptors.MolWt(m) if m else "?" + val = builder._basic_validation(m) if m else {} + passed = val.get("_passed", False) + print(f" {'✓' if passed else '~'} Assembled (MW={mw:.0f} Da): {result[:80]}...") + if not passed: + fails = [k for k, v in val.items() if not v and not k.startswith("_")] + print(f" Validation fails: {fails}") + else: + print(f" ✗ Assembly failed") + print("-" * 70) + + # Verify reference PROTAC (PROTAC-DB #2525) passes validation + print("\nReference PROTAC (PROTAC-DB #2525) validation:") + ref_smi = ("CN(C1=CC=C(C#N)C(Cl)=C1)[C@H]1CC[C@H](NC(=O)C2=CC=C" + "(N3CCN(CC4CN(C5=CC=C6C(=O)N(C7CCC(=O)NC7=O)C(=O)C6=C5)" + "C4)CC3)C=C2)CC1") + ref_mol = Chem.MolFromSmiles(ref_smi) + if ref_mol: + mw = Descriptors.MolWt(ref_mol) + val = builder._basic_validation(ref_mol) + print(f" MW = {mw:.0f} Da (expected ~777 Da)") + for k, v in val.items(): + if not k.startswith("_"): + print(f" {'✓' if v else '✗'} {k}") + print(f" {'✓ PASSED' if val['_passed'] else '✗ FAILED'}") + else: + print(" [ERROR] could not parse reference SMILES") diff --git a/CupOFMoCA-PROTAC/src/protac/ARCRBNv2.py b/CupOFMoCA-PROTAC/src/protac/ARCRBNv2.py new file mode 100644 index 0000000000000000000000000000000000000000..8811d0585b5bc346a8015e7c08541df9407780db --- /dev/null +++ b/CupOFMoCA-PROTAC/src/protac/ARCRBNv2.py @@ -0,0 +1,343 @@ +""" +AR-CRBN PROTAC Builder (v2, alkylation chemistry — in-distribution vs PROTAC-DB) + +Target: Androgen Receptor (AR) — GSK2849466-derived warhead +E3 Ligase: CRBN — pomalidomide / 4-amino-thalidomide + +Why "v2": the original ARCRBN.py used a COOH-armed enzalutamide-aniline warhead ++ 5-fluoro-thalidomide E3 (amine-termini linker, amide+SNAr chemistry). That +exact warhead+E3 pair has 0/276 substructure overlap with PROTAC-DB's AR-V7+CRBN +training entries, so DegradMaster collapses to ~0 on generated PROTACs (OOD). + +This v2 builder uses the dominant PROTAC-DB AR-CRBN chemistry: + - Warhead: 2,2,3,3-tetramethyl-cyclobutyl-pivamide-(4-aminobenzamide) + + cyanochlorophenyl ether (GSK2849466 / SARM-binder family) + Reactive site: aniline-NH2 on the benzamide para position. + - E3: pomalidomide (4-amino-thalidomide). + Reactive site: aryl-NH2 on the isoindolinone 4-position. + - Linker: alkyl chain with terminal CH3 at both ends. + +Assembly (mirrors the alkylation path in ErlotinibVHL.py): + Warhead-Ar-NH2 + linker-CH3 → Warhead-Ar-N(H)-CH2-… (C-N alkylation) + E3-Ar-NH2 + linker-CH3 → E3-Ar-N(H)-CH2-… (C-N alkylation) + +Use with: --fix_termini methyl (linker CH3 termini are pinned) + --protac_module ARCRBNv2 +""" + +from rdkit import Chem +from rdkit.Chem import AllChem +from rdkit import RDLogger +from typing import Optional + +try: + from .protac_builder import PROTAC_Builder +except ImportError: + from protac_builder import PROTAC_Builder + +RDLogger.DisableLog("rdApp.error") + + +# --------------------------------------------------------------------------- +# Component SMILES — chosen to match dominant PROTAC-DB AR-CRBN chemistry +# --------------------------------------------------------------------------- + +# GSK2849466-style AR antagonist with terminal aniline-NH2 (linker attachment). +# 2,2,3,3-tetramethyl-1-((4-aminobenzamido))-4-(4-cyano-3-chlorophenoxy)-cyclobutane. +# 39/276 PROTAC-DB AR-CRBN entries contain the cyclobutyl-pivamide core; 226/276 +# contain the 4-aminobenzamide motif; together they cover the dominant active +# AR-CRBN PROTAC chemotype. +AR_WARHEAD_SMILES = "CC1(C)[C@H](NC(=O)c2ccc(N)cc2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1" + +# Pomalidomide / 4-amino-thalidomide — aryl-NH2 reactive for linker alkylation. +# 52/276 PROTAC-DB AR-CRBN entries match this exact pomalidomide core; thalidomide- +# like bicyclic appears in 267/276. +CRBN_E3_SMILES = "Nc1cccc2c1C(=O)N(C3CCC(=O)NC3=O)C2=O" + +AR_WARHEAD_MOL = Chem.MolFromSmiles(AR_WARHEAD_SMILES) +CRBN_E3_MOL = Chem.MolFromSmiles(CRBN_E3_SMILES) + +# SMARTS patterns +_NH2_ARYL_SMARTS = "[NX3;H2;$(Nc)]" # primary aniline NH2 +_AMIDE_SMARTS = "[NX3H0,NX3H1][CX3](=[OX1])[#6]" +_TERMINAL_CH3_SMARTS = "[CX4H3]" +_TERMINAL_CHO_SMARTS = "[CX3H1](=[OX1])" +# Warhead substructure for assembly verification (cyclobutyl-pivamide + cyanochlorophenoxy) +_AR_CORE_SMARTS = "CC(C)(C)[C](C(C)(C))[C]Oc1ccc(C#N)c(Cl)c1" +# E3 substructure: glutarimide + isoindolinone (thalidomide bicyclic) +_THALIDOMIDE_SMARTS = "O=C1c2ccccc2C(=O)N1[C@@H]1CCC(=O)NC1=O" + + +class ARCRBNv2_PROTAC_Builder(PROTAC_Builder): + """ + PROTAC builder: GSK2849466-aniline AR warhead + pomalidomide CRBN E3. + + Linker requirement: terminal CH3 groups (alkyl), one per end. + Warhead aryl-NH2 + linker terminal CH3 → secondary aniline + CH2 (C-N alkylation). + E3 aryl-NH2 + linker terminal CH3 → secondary aniline + CH2 (C-N alkylation). + """ + + def __init__(self, warhead: Optional[Chem.Mol] = None, + e3: Optional[Chem.Mol] = None): + # Initialize SMARTS patterns BEFORE super().__init__() — the parent + # constructor calls _verify_*_reactive_group which accesses these. + self._nh2_aryl_pat = Chem.MolFromSmarts(_NH2_ARYL_SMARTS) + self._amide_pat = Chem.MolFromSmarts(_AMIDE_SMARTS) + self._terminal_ch3 = Chem.MolFromSmarts(_TERMINAL_CH3_SMARTS) + self._terminal_cho = Chem.MolFromSmarts(_TERMINAL_CHO_SMARTS) + self._ar_core = Chem.MolFromSmarts(_AR_CORE_SMARTS) + self._thalidomide = Chem.MolFromSmarts(_THALIDOMIDE_SMARTS) + super().__init__( + warhead=warhead if warhead is not None else AR_WARHEAD_MOL, + e3=e3 if e3 is not None else CRBN_E3_MOL, + warhead_name="GSK2849466-aniline (AR)", + e3_name="pomalidomide (CRBN)", + ) + + # Alkylation reactions: aryl-NH2 + terminal CH3 → aryl-NH-CH2- + # E3 reaction: pomalidomide aryl-NH2 + linker CH3 + self._alkyl_rxn_e3 = AllChem.ReactionFromSmarts( + "[NX3H2;$(Nc):1].[CX4H3:2]>>[NX3H1:1][CX4H2:2]" + ) + # Warhead reaction: AR aryl-NH2 + linker CH3 + self._alkyl_rxn_wh = AllChem.ReactionFromSmarts( + "[NX3H2;$(Nc):1].[CX4H3:2]>>[NX3H1:1][CX4H2:2]" + ) + + # ------------------------------------------------------------------ + # Verification + # ------------------------------------------------------------------ + + def _verify_warhead_reactive_group(self): + if self.warhead_mol.HasSubstructMatch(self._nh2_aryl_pat): + print(f"✓ {self.warhead_name}: aryl-NH2 reactive group confirmed (4-aminobenzamide)") + else: + print(f"⚠ {self.warhead_name}: no reactive aryl-NH2 detected — check warhead") + + def _verify_e3_reactive_group(self): + if self.e3_mol.HasSubstructMatch(self._nh2_aryl_pat): + print(f"✓ {self.e3_name}: aryl-NH2 reactive group confirmed (4-amino-thalidomide)") + else: + print(f"⚠ {self.e3_name}: no reactive aryl-NH2 detected — check E3") + + # ------------------------------------------------------------------ + # Linker attachment site detection — looks for terminal CH3 on linker + # ------------------------------------------------------------------ + + def _reactive_terminal_c_atoms(self, linker_mol: Chem.Mol) -> list: + """ + Find terminal CH3 carbons that can act as alkylating sites. + + Two-layer check: + 1. SMARTS match on terminal CH3 + 2. Reaction trial vs E3 aryl-NH2 to confirm the alkylation fires. + """ + results = [] + seen = set() + + for m in linker_mol.GetSubstructMatches(self._terminal_ch3): + c_idx = m[0] + if c_idx in seen: + continue + + rw = Chem.RWMol(linker_mol) + rw.GetAtomWithIdx(c_idx).SetAtomMapNum(98) + try: + Chem.SanitizeMol(rw) + except Exception: + continue + + trial_rxn = AllChem.ReactionFromSmarts( + "[NX3H2;$(Nc):1].[CX4H3:98]>>[NX3H1:1][CX4H2:98]" + ) + if trial_rxn.RunReactants((self.e3_mol, rw.GetMol())): + seen.add(c_idx) + results.append({"idx": c_idx, "type": "alkyl"}) + + return results + + def find_linker_attachment_sites(self, linker_mol: Chem.Mol, + amide_only: bool = False) -> list: + """ + Find pairs of terminal CH3 atoms on the linker for alkylation assembly. + amide_only is accepted for interface compatibility but ignored here + (this chemistry has no amide path). + """ + cands = self._reactive_terminal_c_atoms(linker_mol) + sites = [] + seen = set() + for w in cands: + for e in cands: + key = (w["idx"], e["idx"]) + if key not in seen and w["idx"] != e["idx"]: + seen.add(key) + sites.append({ + "warhead_site": w["idx"], + "warhead_type": "alkyl", + "warhead_restored": False, + "e3_site": e["idx"], + "e3_type": "alkyl", + "e3_restored": False, + }) + return sites + + # ------------------------------------------------------------------ + # Assembly: two sequential alkylation steps + # ------------------------------------------------------------------ + + def _assemble_protac(self, linker_mol: Chem.Mol, warhead_site_idx: int, + e3_site_idx: int, + warhead_type: str = "alkyl", e3_type: str = "alkyl", + warhead_restored: bool = False, + e3_restored: bool = False) -> Optional[str]: + rw = Chem.RWMol(linker_mol) + rw.GetAtomWithIdx(e3_site_idx).SetAtomMapNum(99) + tagged_linker = rw.GetMol() + try: + Chem.SanitizeMol(rw) + except Exception: + return None + + # Step 1: E3 aryl-NH2 + linker CH3 → secondary aniline + step1_rxn = AllChem.ReactionFromSmarts( + "[NX3H2;$(Nc):1].[CX4H3:99]>>[NX3H1:1][CX4H2:99]" + ) + products1 = step1_rxn.RunReactants((self.e3_mol, tagged_linker)) + if not products1: + return None + intermediate = None + for prod_tuple in products1: + try: + m = prod_tuple[0] + Chem.SanitizeMol(m) + intermediate = m + break + except Exception: + continue + if intermediate is None: + return None + + # Clear the e3-side tag + rw2 = Chem.RWMol(intermediate) + for atom in rw2.GetAtoms(): + if atom.GetAtomMapNum() == 99: + atom.SetAtomMapNum(0) + intermediate = rw2.GetMol() + + # Step 2: warhead aryl-NH2 + remaining terminal CH3 → secondary aniline + products2 = self._alkyl_rxn_wh.RunReactants((self.warhead_mol, intermediate)) + if not products2: + return None + for prod_tuple in products2: + try: + protac_mol = prod_tuple[0] + Chem.SanitizeMol(protac_mol) + return Chem.MolToSmiles(protac_mol) + except Exception: + continue + return None + + # ------------------------------------------------------------------ + # Validation + # ------------------------------------------------------------------ + + def check_attachment_site_compatibility(self, protac_mol: Chem.Mol) -> bool: + return self.has_warhead_core(protac_mol) and self.has_e3_core(protac_mol) + + def has_warhead_core(self, protac_mol: Chem.Mol) -> bool: + # Match the cyanochloro-aryloxy + tetramethyl-cyclobutyl signature + pat = Chem.MolFromSmarts("Oc1ccc(C#N)c(Cl)c1") + return protac_mol.HasSubstructMatch(pat) + + def has_e3_core(self, protac_mol: Chem.Mol) -> bool: + # Match the glutarimide of thalidomide-class + pat = Chem.MolFromSmarts("O=C1NC(=O)CCC1") + return protac_mol.HasSubstructMatch(pat) + + def has_both_amide_bonds(self, protac_mol: Chem.Mol) -> bool: + # In alkylation chemistry, no NEW amides form — the warhead's pivamide and + # the E3's two carbonyls already exist. Just need ≥2 amide-like patterns total. + return len(protac_mol.GetSubstructMatches(self._amide_pat)) >= 2 + + def no_unreacted_cooh(self, protac_mol: Chem.Mol) -> bool: + # Alkylation chemistry doesn't use COOH; if any free COOH appeared it's + # a builder error. Accept absence as true. + cooh = Chem.MolFromSmarts("[CX3](=[OX1])[OX2H1]") + return len(protac_mol.GetSubstructMatches(cooh)) == 0 + + def _basic_validation(self, protac_mol: Chem.Mol) -> dict: + checks = { + "has_warhead_core": self.has_warhead_core(protac_mol), + "has_e3_core": self.has_e3_core(protac_mol), + "has_both_amide_bonds": self.has_both_amide_bonds(protac_mol), + "no_unreacted_cooh": self.no_unreacted_cooh(protac_mol), + "attachment_site_valid": self.check_attachment_site_compatibility(protac_mol), + } + checks["_passed"] = all([ + checks["has_warhead_core"], + checks["has_e3_core"], + checks["has_both_amide_bonds"], + checks["no_unreacted_cooh"], + ]) + return checks + + +# --------------------------------------------------------------------------- +# Standard interface aliases +# --------------------------------------------------------------------------- + +WARHEAD_MOL = AR_WARHEAD_MOL +E3_MOL = CRBN_E3_MOL +WARHEAD_SMILES = AR_WARHEAD_SMILES +E3_SMILES = CRBN_E3_SMILES +Builder = ARCRBNv2_PROTAC_Builder +WH_REACTIVE_SMARTS = _NH2_ARYL_SMARTS +E3_REACTIVE_SMARTS = _NH2_ARYL_SMARTS +WARHEAD_PAT = Chem.MolFromSmarts("Oc1ccc(C#N)c(Cl)c1") +E3_PAT = Chem.MolFromSmarts("O=C1NC(=O)CCC1") + + +# --------------------------------------------------------------------------- +# Self-test +# --------------------------------------------------------------------------- + +if __name__ == "__main__": + from rdkit import RDLogger + RDLogger.DisableLog("rdApp.error") + + print("=" * 70) + print("AR-CRBN v2 PROTAC Builder — Self-Test") + print(f"Warhead : AR (GSK2849466-aniline, aryl-NH2 reactive)") + print(f"E3 : CRBN (pomalidomide, aryl-NH2 reactive)") + print(f"Chemistry: alkyl linker + 2× C-N alkylation (CH3 termini)") + print("=" * 70) + + builder = ARCRBNv2_PROTAC_Builder() + + test_linkers = [ + ("CCCCCCCC", "octane (terminal CH3 at both ends)"), + ("CCOCCOCCOCC", "PEG3-dimethyl"), + ("CC1CCC(C)CC1", "1,4-dimethylcyclohexane"), + ("OC(=O)CCCCC(=O)O", "diacid — should fail (no terminal CH3)"), + ("NCCCCCN", "diamine — should fail (no terminal CH3)"), + ] + + print() + for smiles, desc in test_linkers: + linker_mol = Chem.MolFromSmiles(smiles) + print(f"Linker : {desc}") + ch3_count = len(linker_mol.GetSubstructMatches(Chem.MolFromSmarts(_TERMINAL_CH3_SMARTS))) + print(f" Terminal CH3 sites: {ch3_count}") + try: + protac_smi = builder.assemble(linker_mol, return_all=False) + protac_mol = Chem.MolFromSmiles(protac_smi) + passed, checks = builder.validate_protac(protac_mol) + tag = "VALID ✓" if passed else "ASSEMBLED but INVALID ✗" + print(f" Assembly: {tag}") + for k, v in checks.items(): + print(f" {'✓' if v else '✗'} {k}") + props = builder.get_protac_properties(protac_mol) + print(f" MW: {props['mw']} Da LogP: {props['logp']} HeavyAtoms: {props['heavy_atoms']}") + except Exception as e: + print(f" Assembly: FAILED — {e}") + print("-" * 70) diff --git a/CupOFMoCA-PROTAC/src/protac/BRD4CRBN.py b/CupOFMoCA-PROTAC/src/protac/BRD4CRBN.py new file mode 100644 index 0000000000000000000000000000000000000000..5dc340e4e1680fa7e631b8974debfe45e0a3d75d --- /dev/null +++ b/CupOFMoCA-PROTAC/src/protac/BRD4CRBN.py @@ -0,0 +1,334 @@ +""" +BRD4-CRBN PROTAC Builder +Target: BRD4 (JQ1-derived bromodomain inhibitor warhead, COOH-armed) +E3 Ligase: CRBN (4-fluoro-thalidomide; SNAr with linker-NH2 → 4-amino-thalidomide) +Source: Dominant chemistry in PROTAC-DB BRD4+CRBN (311 entries; JQ1 aromatic + core matches 50% of training PROTACs) + +Linker chemistry (mixed: amide on warhead side, SNAr on E3 side): + Warhead-COOH + linker-NH2 → secondary amide (warhead end) + E3-Ar-F + linker-NH2 → C-N aromatic bond via SNAr (E3 end → 4-NH-thalidomide) + +This mirrors the ARCRBN.py chemistry but swaps the warhead from enzalutamide-aniline +to JQ1-acetic-acid (the dominant BRD4 chemotype in PROTAC-DB BRD4+CRBN entries). + +Use with: --fix_termini amine + --protac_module BRD4CRBN + +Example training PROTAC (PROTAC-DB BRD4+CRBN, label=1): + CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NCCCCCNC1=CC=CC3=C1CN(C1CCC(=O)NC1=O)C3=O)N=C2C1=CC=C(Cl)C=C1 +""" + +from rdkit import Chem +from rdkit.Chem import AllChem +from rdkit import RDLogger +from typing import Optional + +try: + from .protac_builder import PROTAC_Builder +except ImportError: + from protac_builder import PROTAC_Builder + +RDLogger.DisableLog("rdApp.error") + + +# --------------------------------------------------------------------------- +# Component SMILES — chosen to match dominant PROTAC-DB BRD4-CRBN chemistry +# --------------------------------------------------------------------------- + +# JQ1 with terminal CH2-COOH (the canonical BRD4 binder, 50% substructure match +# in PROTAC-DB BRD4+CRBN). Reactive site: COOH carbonyl → amide with linker NH. +BRD4_WARHEAD_SMILES = "CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)O)N=C2C1=CC=C(Cl)C=C1" + +# 4-Fluoro-thalidomide / 4-fluoro-pomalidomide (CRBN binder). +# C4-F undergoes SNAr with linker secondary amine → aryl C-N (post-assembly is +# 4-amino-thalidomide, which matches 25% of PROTAC-DB BRD4+CRBN entries). +CRBN_E3_SMILES = "Fc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O" + +BRD4_WARHEAD_MOL = Chem.MolFromSmiles(BRD4_WARHEAD_SMILES) +CRBN_E3_MOL = Chem.MolFromSmiles(CRBN_E3_SMILES) + +# Standard interface aliases +WARHEAD_MOL = BRD4_WARHEAD_MOL +E3_MOL = CRBN_E3_MOL +WARHEAD_SMILES = BRD4_WARHEAD_SMILES +E3_SMILES = CRBN_E3_SMILES + +# Reactive SMARTS (used by batch_report.py to locate reactive atoms) +WH_REACTIVE_SMARTS = "[CX3](=[OX1])[OX2H1]" # warhead COOH carbonyl C +E3_REACTIVE_SMARTS = "[c][F]" # E3 isoindoline C4 bearing F + +# Linker attachment SMARTS — linker exposes secondary/primary amines +_NH_SMARTS = "[NX3;!H0;!$(NC=O);!$(NS=O);!$(N=O)]" + +# Substructure patterns for assembly check +WARHEAD_PAT = Chem.MolFromSmiles("Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2") # JQ1 core +E3_PAT = Chem.MolFromSmarts("O=C1NC(=O)CCC1") # glutarimide (CRBN) + + +class BRD4CRBN_PROTAC_Builder(PROTAC_Builder): + """ + PROTAC builder: JQ1-COOH BRD4 warhead + 4-F-thalidomide CRBN E3. + + Warhead side: COOH (electrophile) + linker secondary amine → amide bond. + E3 side: isoindoline C4-F (SNAr electrophile) + linker secondary amine → aryl C-N. + + Use with --fix_termini amine in defog_guided.py. + """ + + _COOH_SMARTS = "[CX3](=[OX1])[OX2H1]" + _AR_F_SMARTS = "[c][F]" + _NH_SMARTS = "[NX3;!H0;!$(NC=O);!$(NS=O);!$(N=O)]" + _AMIDE_SMARTS = "[NX3H0,NX3H1][CX3](=[OX1])[#6]" + # Aromatic C-N in assembled PROTAC (isoindoline aryl-N) + _AR_CN_SMARTS = "c1ccc2c(c1)C(=O)N(*)C2=O" + + def __init__(self, warhead: Optional[Chem.Mol] = None, + e3: Optional[Chem.Mol] = None): + # Initialize patterns BEFORE super().__init__() — parent calls _verify_* + self._cooh_pat = Chem.MolFromSmarts(self._COOH_SMARTS) + self._ar_f_pat = Chem.MolFromSmarts(self._AR_F_SMARTS) + self._nh_pat = Chem.MolFromSmarts(self._NH_SMARTS) + self._amide_pat = Chem.MolFromSmarts(self._AMIDE_SMARTS) + self._ar_cn_pat = Chem.MolFromSmarts(self._AR_CN_SMARTS) + # JQ1 thienodiazepine signature: dimethylthiophene + triazole + chlorophenyl + # (using SMILES-based pattern via MolFromSmiles for valid ring handling) + self._brd4_core = Chem.MolFromSmiles( + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2" + ) + self._glutarimide = Chem.MolFromSmarts("O=C1NC(=O)CCC1") + + super().__init__( + warhead=warhead if warhead is not None else BRD4_WARHEAD_MOL, + e3=e3 if e3 is not None else CRBN_E3_MOL, + warhead_name="JQ1-acetic-acid (BRD4)", + e3_name="4-fluoro-thalidomide (CRBN, SNAr)", + ) + + # Warhead side: linker secondary amine + warhead COOH → secondary amide + self._amide_rxn = AllChem.ReactionFromSmarts( + "[NX3;!H0;!$(NC=O);!$(NS=O):1].[CX3:2](=[OX1:3])[OX2H1]" + ">>[N:1][CX3:2](=[OX1:3])" + ) + # E3 side: linker secondary amine + E3 aromatic C-F → aromatic C-N (SNAr) + self._snAr_rxn = AllChem.ReactionFromSmarts( + "[NX3;!H0;!$(NC=O);!$(NS=O):1].[c:2][F,Cl]>>[c:2][N:1]" + ) + + def _verify_warhead_reactive_group(self): + if self.warhead_mol is not None and self.warhead_mol.HasSubstructMatch(self._cooh_pat): + print(f"✓ {self.warhead_name}: COOH reactive group confirmed") + else: + print(f"⚠ {self.warhead_name}: no COOH detected — check warhead SMILES") + + def _verify_e3_reactive_group(self): + if self.e3_mol is not None and self.e3_mol.HasSubstructMatch(self._ar_f_pat): + print(f"✓ {self.e3_name}: aryl-F reactive group confirmed (SNAr)") + else: + print(f"⚠ {self.e3_name}: no aryl-F detected — check E3 SMILES") + + # ------------------------------------------------------------------ + # Linker attachment site detection + # ------------------------------------------------------------------ + + def _reactive_amine_atoms(self, linker_mol: Chem.Mol) -> list: + """ + Find linker N atoms that can act as a nucleophile for amide+SNAr. + + Two-layer check: + 1. SMARTS match on free secondary/primary amine + 2. Reaction trial (amide_rxn against warhead) to confirm it fires + """ + results = [] + seen = set() + for m in linker_mol.GetSubstructMatches(self._nh_pat): + n_idx = m[0] + if n_idx in seen: + continue + rw = Chem.RWMol(linker_mol) + rw.GetAtomWithIdx(n_idx).SetAtomMapNum(99) + try: + Chem.SanitizeMol(rw) + except Exception: + continue + trial = AllChem.ReactionFromSmarts( + "[NX3;!H0;!$(NC=O);!$(NS=O):99].[CX3:2](=[OX1:3])[OX2H1]" + ">>[N:99][CX3:2](=[OX1:3])" + ) + if trial.RunReactants((rw.GetMol(), self.warhead_mol)): + seen.add(n_idx) + results.append({"idx": n_idx, "type": "amine"}) + return results + + def find_linker_attachment_sites(self, linker_mol: Chem.Mol, + amide_only: bool = False) -> list: + """ + Find pairs of reactive linker amines for assembly. Both ends use the same + secondary amine; one will form an amide with warhead-COOH, the other will + form an aryl-N bond with E3-F. + + amide_only is accepted but doesn't change behavior here. + """ + cands = self._reactive_amine_atoms(linker_mol) + sites = [] + seen = set() + for w in cands: + for e in cands: + key = (w["idx"], e["idx"]) + if key not in seen and w["idx"] != e["idx"]: + seen.add(key) + sites.append({ + "warhead_site": w["idx"], + "warhead_type": "amine", + "warhead_restored": False, + "e3_site": e["idx"], + "e3_type": "amine", + "e3_restored": False, + }) + return sites + + # ------------------------------------------------------------------ + # Assembly: warhead COOH + linker-NH (amide), then E3-aryl-F + linker-NH (SNAr) + # ------------------------------------------------------------------ + + def _assemble_protac(self, linker_mol: Chem.Mol, warhead_site_idx: int, + e3_site_idx: int, + warhead_type: str = "amine", e3_type: str = "amine", + warhead_restored: bool = False, + e3_restored: bool = False) -> Optional[str]: + rw = Chem.RWMol(linker_mol) + rw.GetAtomWithIdx(e3_site_idx).SetAtomMapNum(99) + tagged_linker = rw.GetMol() + try: + Chem.SanitizeMol(rw) + except Exception: + return None + + # Step 1: E3 aryl-F + linker-NH (e3-side, tagged) → aryl-N(linker) + step1_rxn = AllChem.ReactionFromSmarts( + "[NX3;!H0;!$(NC=O);!$(NS=O):99].[c:2][F]" + ">>[c:2][N:99]" + ) + products1 = step1_rxn.RunReactants((tagged_linker, self.e3_mol)) + if not products1: + return None + intermediate = None + for prod_tuple in products1: + try: + m = prod_tuple[0] + Chem.SanitizeMol(m) + intermediate = m + break + except Exception: + continue + if intermediate is None: + return None + + # Clear e3-side tag + rw2 = Chem.RWMol(intermediate) + for atom in rw2.GetAtoms(): + if atom.GetAtomMapNum() == 99: + atom.SetAtomMapNum(0) + intermediate = rw2.GetMol() + + # Step 2: warhead COOH + remaining free amine → amide + products2 = self._amide_rxn.RunReactants((intermediate, self.warhead_mol)) + if not products2: + return None + for prod_tuple in products2: + try: + protac_mol = prod_tuple[0] + Chem.SanitizeMol(protac_mol) + return Chem.MolToSmiles(protac_mol) + except Exception: + continue + return None + + # ------------------------------------------------------------------ + # Validation + # ------------------------------------------------------------------ + + def has_warhead_core(self, protac_mol: Chem.Mol) -> bool: + return protac_mol.HasSubstructMatch(self._brd4_core) + + def has_e3_core(self, protac_mol: Chem.Mol) -> bool: + return protac_mol.HasSubstructMatch(self._glutarimide) + + def has_both_amide_bonds(self, protac_mol: Chem.Mol) -> bool: + # JQ1's CH2-CO-NH-linker amide + lenalidomide-side aryl-NH + # ≥2 amide patterns in the assembled PROTAC. + return len(protac_mol.GetSubstructMatches(self._amide_pat)) >= 2 + + def no_unreacted_cooh(self, protac_mol: Chem.Mol) -> bool: + return len(protac_mol.GetSubstructMatches(self._cooh_pat)) == 0 + + def check_attachment_site_compatibility(self, protac_mol: Chem.Mol) -> bool: + return self.has_warhead_core(protac_mol) and self.has_e3_core(protac_mol) + + def _basic_validation(self, protac_mol: Chem.Mol) -> dict: + checks = { + "has_warhead_core": self.has_warhead_core(protac_mol), + "has_e3_core": self.has_e3_core(protac_mol), + "has_both_amide_bonds": self.has_both_amide_bonds(protac_mol), + "no_unreacted_cooh": self.no_unreacted_cooh(protac_mol), + "attachment_site_valid": self.check_attachment_site_compatibility(protac_mol), + } + checks["_passed"] = all([ + checks["has_warhead_core"], + checks["has_e3_core"], + checks["has_both_amide_bonds"], + checks["no_unreacted_cooh"], + ]) + return checks + + +# --------------------------------------------------------------------------- +# Standard interface aliases +# --------------------------------------------------------------------------- + +Builder = BRD4CRBN_PROTAC_Builder + + +# --------------------------------------------------------------------------- +# Self-test +# --------------------------------------------------------------------------- + +if __name__ == "__main__": + from rdkit import RDLogger + RDLogger.DisableLog("rdApp.error") + + print("=" * 70) + print("BRD4-CRBN PROTAC Builder — Self-Test") + print(f"Warhead : BRD4 (JQ1-COOH, COOH reactive)") + print(f"E3 : CRBN (4-F-thalidomide, aryl-F SNAr reactive)") + print(f"Chemistry: diamine linker + amide (warhead) + SNAr (E3)") + print("=" * 70) + + builder = BRD4CRBN_PROTAC_Builder() + + test_linkers = [ + ("NCCCCCN", "pentanediamine (matches PROTAC-DB)"), + ("NCCOCCOCCN", "PEG-diamine"), + ("NC1CCC(N)CC1", "1,4-diaminocyclohexane"), + ("OC(=O)CCC(=O)O", "diacid — should fail (no NH)"), + ("CCCCCC", "alkane — should fail (no NH)"), + ] + print() + for smiles, desc in test_linkers: + linker_mol = Chem.MolFromSmiles(smiles) + nh_count = len(linker_mol.GetSubstructMatches(Chem.MolFromSmarts(_NH_SMARTS))) + print(f"Linker : {desc}") + print(f" Free NH sites: {nh_count}") + try: + protac_smi = builder.assemble(linker_mol, return_all=False) + protac_mol = Chem.MolFromSmiles(protac_smi) + passed, checks = builder.validate_protac(protac_mol) + tag = "VALID ✓" if passed else "ASSEMBLED but INVALID ✗" + print(f" Assembly: {tag}") + for k, v in checks.items(): + print(f" {'✓' if v else '✗'} {k}") + props = builder.get_protac_properties(protac_mol) + print(f" MW: {props['mw']} Da LogP: {props['logp']} HeavyAtoms: {props['heavy_atoms']}") + except Exception as e: + print(f" Assembly: FAILED — {e}") + print("-" * 70) diff --git a/CupOFMoCA-PROTAC/src/protac/BRD4VHL.py b/CupOFMoCA-PROTAC/src/protac/BRD4VHL.py new file mode 100644 index 0000000000000000000000000000000000000000..461631c25a5f8d5d99b3b387a9d4702da7592bbf --- /dev/null +++ b/CupOFMoCA-PROTAC/src/protac/BRD4VHL.py @@ -0,0 +1,389 @@ +""" +BRD4-VHL PROTAC Builder (double amide: warhead-COOH + linker-NH2 + linker-COOH + E3-NH2) +Target: BRD4 (Bromodomain-containing protein 4) +E3 Ligase: VHL +Source: PROTAC-DB ID 1784 (PDB: 7KHH, DC50 = 0.095 nM, Dmax = 96%) + +Reference PROTAC (PROTAC-DB #1784, MW = 1096.3 Da): + CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCCC + NC(=O)C3=CC4=C(C=C3CS(C)(=O)=O)C3=CN(C)C(=O)C5=C3C(=C[NH]5)CN4C3=NC=C(F) + C=C3F)C(C)(C)C)C=C2)SC=N1 + Linker: NCCCCCCCCCCC(=O)O (11-aminoundecanoic acid, MW 201.3 Da) + +Linker chemistry: AMINO-ACID termini (NH2 on warhead end, COOH on VHL end) + The generated linker has one free primary NH2 and one free COOH. + Warhead provides a COOH electrophile; linker provides NH2 nucleophile (warhead side). + Linker provides a COOH electrophile; E3 provides NH2 nucleophile (VHL side). + + Warhead-COOH + linker-NH2 → secondary amide (warhead side) + Linker-COOH + E3-NH2 → secondary amide (E3 / VHL side) + + Assembly order: Step 1 = VHL-NH2 + tagged linker-COOH → amide intermediate; + Step 2 = intermediate-NH2 + warhead-COOH → PROTAC. + +Warhead (BRD4 bromodomain inhibitor, COOH-armed, MW ≈ 500.5 Da): + Dihydropyrrolo-isoquinoline-difluoropyridyl tetracyclic BRD4 binder. + COOH at the benzoic acid arm reacts with the linker primary NH2 → amide. + +E3 Ligand (VHL binder, NH2-armed, MW ≈ 430.6 Da): + (2S,4R)-4-hydroxy-proline + tert-leucine + 4-(4-methylthiazol-5-yl)benzyl cap. + Free NH2 on tert-leucine alpha-amine is the reactive group. + +Usage with defog_guided.py: + --protac_module BRD4VHL --fix_termini amine_acid + (linker must expose one NH2 terminus and one COOH terminus) +""" + +from rdkit import Chem +from rdkit.Chem import AllChem, Descriptors +from rdkit import RDLogger +from typing import Optional + +try: + from .protac_builder import PROTAC_Builder +except ImportError: + from protac_builder import PROTAC_Builder + +RDLogger.DisableLog("rdApp.error") + + +# --------------------------------------------------------------------------- +# Component SMILES — extracted from PROTAC-DB #1784 +# --------------------------------------------------------------------------- + +# BRD4 bromodomain inhibitor: dihydropyrrolo-isoquinoline tetracyclic scaffold +# with 3,5-difluoropyridin-2-yl at N8 and methylsulfonylmethyl at C4. +# COOH at the benzoic acid arm is the reactive group (reacts with linker NH2 → amide). +# MW ≈ 500.5 Da; C23H18F2N4O5S +BRD4_WARHEAD_SMILES = "OC(=O)C1=CC2=C(C=C1CS(C)(=O)=O)C3=CN(C)C(=O)C4=C3C(=C[NH]4)CN2C1=NC=C(F)C=C1F" + +# VHL binder: (2S,4R)-4-hydroxyproline + (S)-tert-leucine + 4-(4-methylthiazol-5-yl)benzyl cap. +# Free NH2 on tert-leucine alpha-amine reacts with linker COOH → secondary amide. +# MW ≈ 430.6 Da; C22H30N4O3S +VHL_E3_SMILES = "N[C@@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C" + +# Pre-built Mol objects +BRD4_WARHEAD_MOL = Chem.MolFromSmiles(BRD4_WARHEAD_SMILES) +VHL_E3_MOL = Chem.MolFromSmiles(VHL_E3_SMILES) + +# Standard interface aliases (used by defog_guided.py / batch_report.py) +WARHEAD_MOL = BRD4_WARHEAD_MOL +E3_MOL = VHL_E3_MOL +WARHEAD_SMILES = BRD4_WARHEAD_SMILES +E3_SMILES = VHL_E3_SMILES + +# Reactive SMARTS (used by batch_report.py to locate reactive atoms in free fragments) +WH_REACTIVE_SMARTS = "[CX3](=[OX1])[OX2H1]" # warhead benzoic acid COOH +E3_REACTIVE_SMARTS = "[NX3H2]" # tert-leucine primary NH2 + +# Substructure patterns for core detection and assembly check +WARHEAD_PAT = Chem.MolFromSmarts("CS(C)(=O)=O") # methylsulfonylmethyl (BRD4) +E3_PAT = Chem.MolFromSmarts("N1CC(O)CC1") # hydroxyproline ring (VHL) + +# SMARTS for reactive groups on linker +_COOH_SMARTS = "[CX3](=[OX1])[OX2H1]" +_NH2_SMARTS = "[NX3H2]" +_AMIDE_SMARTS = "[NX3H0,NX3H1][CX3](=[OX1])[#6]" + + +class BRD4VHL_PROTAC_Builder(PROTAC_Builder): + """ + PROTAC builder for BRD4-VHL (PROTAC-DB #1784). + + Warhead side: linker primary NH2 + warhead COOH → secondary amide. + E3 side: linker COOH + VHL tert-leucine NH2 → secondary amide. + + Linker must expose one NH2 terminus (warhead end) and one COOH terminus (VHL end). + """ + + _COOH_SMARTS = "[CX3](=[OX1])[OX2H1]" + _NH2_SMARTS = "[NX3H2]" + _AMIDE_SMARTS = "[NX3H0,NX3H1][CX3](=[OX1])[#6]" + # BRD4 core: methylsulfonylmethyl + pyrrole-NH in 5-membered ring + _BRD4_MS_SMARTS = "CS(C)(=O)=O" + _BRD4_NH_SMARTS = "[nH;r5]" + # VHL core: hydroxyproline + _VHL_HYP_SMARTS = "N1CC(O)CC1" + + def __init__(self, warhead: Optional[Chem.Mol] = None, + e3: Optional[Chem.Mol] = None): + self._cooh_pat = Chem.MolFromSmarts(self._COOH_SMARTS) + self._nh2_pat = Chem.MolFromSmarts(self._NH2_SMARTS) + self._amide_pat = Chem.MolFromSmarts(self._AMIDE_SMARTS) + self._brd4_ms = Chem.MolFromSmarts(self._BRD4_MS_SMARTS) + self._brd4_nh = Chem.MolFromSmarts(self._BRD4_NH_SMARTS) + self._vhl_hyp = Chem.MolFromSmarts(self._VHL_HYP_SMARTS) + + super().__init__( + warhead=warhead if warhead is not None else BRD4_WARHEAD_MOL, + e3=e3 if e3 is not None else VHL_E3_MOL, + warhead_name="BRD4 inhibitor (COOH-armed, tetracyclic)", + e3_name="VHL binder NH2 (VH032-type)", + ) + + # Warhead side: linker-NH2 + warhead-COOH → secondary amide + self._amide_rxn_wh = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX3:2](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:2](=[OX1:3])" + ) + # E3 side (Step 1): VHL-NH2 + tagged linker-COOH → secondary amide + self._amide_rxn_e3 = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX3:99](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:99](=[OX1:3])" + ) + + # ------------------------------------------------------------------ + # Verification + # ------------------------------------------------------------------ + + def _verify_warhead_reactive_group(self): + if self.warhead_mol.HasSubstructMatch(self._cooh_pat): + print(f"✓ {self.warhead_name}: COOH reactive group confirmed") + else: + print(f"⚠ {self.warhead_name}: no COOH detected — check warhead SMILES") + + def _verify_e3_reactive_group(self): + if self.e3_mol.HasSubstructMatch(self._nh2_pat): + print(f"✓ {self.e3_name}: NH2 reactive group confirmed (tert-leucine)") + else: + print(f"⚠ {self.e3_name}: no NH2 detected — check E3 SMILES") + + # ------------------------------------------------------------------ + # Linker attachment site detection + # ------------------------------------------------------------------ + + def _reactive_nh2_atoms(self, linker_mol: Chem.Mol) -> list: + """Find primary NH2 atoms on the linker (warhead-side attachment).""" + results, seen = [], set() + for m in linker_mol.GetSubstructMatches(self._nh2_pat): + n_idx = m[0] + if n_idx not in seen: + seen.add(n_idx) + results.append({"idx": n_idx}) + return results + + def _reactive_cooh_atoms(self, linker_mol: Chem.Mol) -> list: + """Find COOH carbonyl-C atoms on the linker (VHL-side attachment).""" + results, seen = [], set() + for m in linker_mol.GetSubstructMatches(self._cooh_pat): + c_idx = m[0] + if c_idx not in seen: + seen.add(c_idx) + results.append({"idx": c_idx}) + return results + + def find_linker_attachment_sites(self, linker_mol: Chem.Mol, + amide_only: bool = False) -> list: + """ + Return all (NH2 warhead-site, COOH VHL-site) atom index pairs. + + Warhead end: primary amine (NH2) that will react with warhead COOH. + VHL end: carboxylic acid (COOH) that will react with VHL NH2. + """ + nh2_cands = self._reactive_nh2_atoms(linker_mol) + cooh_cands = self._reactive_cooh_atoms(linker_mol) + + sites, seen = [], set() + for w in nh2_cands: + for e in cooh_cands: + key = (w["idx"], e["idx"]) + if key not in seen: + seen.add(key) + sites.append({ + "warhead_site": w["idx"], + "warhead_type": "nh2", + "warhead_restored": False, + "e3_site": e["idx"], + "e3_type": "cooh", + "e3_restored": False, + }) + return sites + + # ------------------------------------------------------------------ + # Assembly: two sequential amide bond formations + # ------------------------------------------------------------------ + + def _assemble_protac(self, linker_mol: Chem.Mol, + warhead_site_idx: int, e3_site_idx: int, + warhead_type: str = "nh2", e3_type: str = "cooh", + warhead_restored: bool = False, + e3_restored: bool = False) -> Optional[str]: + """ + Step 1: VHL-NH2 + tagged linker-COOH (e3 site) → secondary amide intermediate. + Step 2: intermediate-NH2 (warhead site) + warhead-COOH → PROTAC (secondary amide). + """ + # Tag the VHL-side COOH carbon on the linker for selective step-1 reaction + rw = Chem.RWMol(linker_mol) + rw.GetAtomWithIdx(e3_site_idx).SetAtomMapNum(99) + try: + Chem.SanitizeMol(rw) + except Exception: + return None + tagged_linker = rw.GetMol() + + # Step 1: E3 NH2 + tagged linker COOH → secondary amide + products1 = self._amide_rxn_e3.RunReactants((self.e3_mol, tagged_linker)) + if not products1: + return None + + intermediate = None + for prod_tuple in products1: + try: + mol = prod_tuple[0] + Chem.SanitizeMol(mol) + intermediate = mol + break + except Exception: + continue + if intermediate is None: + return None + + # Clear atom map tag + rw2 = Chem.RWMol(intermediate) + for atom in rw2.GetAtoms(): + if atom.GetAtomMapNum() == 99: + atom.SetAtomMapNum(0) + intermediate = rw2.GetMol() + + # Step 2: intermediate-NH2 + warhead-COOH → secondary amide (PROTAC) + products2 = self._amide_rxn_wh.RunReactants((intermediate, self.warhead_mol)) + if not products2: + return None + + for prod_tuple in products2: + try: + protac_mol = prod_tuple[0] + Chem.SanitizeMol(protac_mol) + return Chem.MolToSmiles(protac_mol) + except Exception: + continue + return None + + # ------------------------------------------------------------------ + # Validation + # ------------------------------------------------------------------ + + def has_warhead_core(self, protac_mol: Chem.Mol) -> bool: + """BRD4 warhead: methylsulfonylmethyl group AND pyrrole-NH in 5-membered ring.""" + return (protac_mol.HasSubstructMatch(self._brd4_ms) and + protac_mol.HasSubstructMatch(self._brd4_nh)) + + def has_e3_core(self, protac_mol: Chem.Mol) -> bool: + """VHL binder: hydroxyproline ring.""" + return protac_mol.HasSubstructMatch(self._vhl_hyp) + + def has_both_amide_bonds(self, protac_mol: Chem.Mol) -> bool: + """≥2 amide bonds formed (covers both linker junctions).""" + return len(protac_mol.GetSubstructMatches(self._amide_pat)) >= 2 + + def no_unreacted_cooh(self, protac_mol: Chem.Mol) -> bool: + """No free COOH remaining — warhead COOH and linker COOH both consumed.""" + return len(protac_mol.GetSubstructMatches(self._cooh_pat)) == 0 + + def check_attachment_site_compatibility(self, protac_mol: Chem.Mol) -> bool: + has_amide = self.has_both_amide_bonds(protac_mol) + no_cooh = self.no_unreacted_cooh(protac_mol) + has_cores = self.has_warhead_core(protac_mol) and self.has_e3_core(protac_mol) + return (has_amide and no_cooh) or has_cores + + def _basic_validation(self, protac_mol: Chem.Mol) -> dict: + checks = { + "has_warhead_core": self.has_warhead_core(protac_mol), + "has_e3_core": self.has_e3_core(protac_mol), + "has_both_amide_bonds": self.has_both_amide_bonds(protac_mol), + "no_unreacted_cooh": self.no_unreacted_cooh(protac_mol), + "attachment_site_valid": self.check_attachment_site_compatibility(protac_mol), + } + checks["_passed"] = all([ + checks["has_warhead_core"], + checks["has_e3_core"], + checks["has_both_amide_bonds"], + checks["no_unreacted_cooh"], + ]) + return checks + + +# --------------------------------------------------------------------------- +# Standard interface aliases +# --------------------------------------------------------------------------- + +Builder = BRD4VHL_PROTAC_Builder +WH_REACTIVE_SMARTS = _COOH_SMARTS +E3_REACTIVE_SMARTS = _NH2_SMARTS +WARHEAD_PAT = Chem.MolFromSmarts("CS(C)(=O)=O") # methylsulfonylmethyl (BRD4) +E3_PAT = Chem.MolFromSmarts("N1CC(O)CC1") # hydroxyproline (VHL) + + +# --------------------------------------------------------------------------- +# Self-test +# --------------------------------------------------------------------------- + +if __name__ == "__main__": + from rdkit import RDLogger + from rdkit.Chem import Descriptors + RDLogger.DisableLog("rdApp.error") + + print("=" * 70) + print("BRD4-VHL PROTAC Builder — Self-Test (double amide chemistry)") + print(f"Warhead : BRD4 tetracyclic inhibitor with COOH arm") + print(f"E3 : VHL binder (VH032-type, NH2 reactive)") + print(f"Linker : amino-acid type — NH2 (warhead end) + COOH (VHL end)") + print(f"Chemistry: warhead-COOH + linker-NH2 → amide | linker-COOH + VHL-NH2 → amide") + print("=" * 70) + + builder = BRD4VHL_PROTAC_Builder() + + test_linkers = [ + ("NCCCCCCCCCCC(=O)O", "11-aminoundecanoic acid (PROTAC-DB #1784 reference, MW 201 Da)"), + ("NCCCCCCCC(=O)O", "8-aminooctanoic acid (shorter, valid)"), + ("NCCOCCC(=O)O", "PEG-type amino acid (valid)"), + ("NCCCCCCCCNC(=O)O", "Secondary amine + carbamate — should fail or be unusual"), + ("OC(=O)CCCCC(=O)O", "Diacid — no NH2, should fail"), + ("NCCCCN", "Diamine — no COOH, should fail"), + ("NCCCCCCC(=O)O", "7-aminoheptanoic acid (short valid)"), + ] + + print() + for smiles, desc in test_linkers: + linker_mol = Chem.MolFromSmiles(smiles) + print(f"Linker : {desc}") + if linker_mol is None: + print(" [SKIP] unparseable SMILES") + print("-" * 70) + continue + + nh2_count = len(linker_mol.GetSubstructMatches(Chem.MolFromSmarts("[NX3H2]"))) + cooh_count = len(linker_mol.GetSubstructMatches(Chem.MolFromSmarts("[CX3](=[OX1])[OX2H1]"))) + print(f" NH2 sites: {nh2_count}, COOH sites: {cooh_count}") + + try: + protac_smi = builder.assemble(linker_mol, return_all=False) + if protac_smi: + protac_mol = Chem.MolFromSmiles(protac_smi) + passed, checks = builder.validate_protac(protac_mol) + tag = "VALID ✓" if passed else "ASSEMBLED but INVALID ✗" + print(f" Assembly: {tag}") + for k, v in checks.items(): + print(f" {'✓' if v else '✗'} {k}") + props = builder.get_protac_properties(protac_mol) + print(f" MW: {props['mw']} Da LogP: {props['logp']} " + f"HeavyAtoms: {props['heavy_atoms']}") + except Exception as e: + print(f" Assembly: FAILED — {e}") + + print("-" * 70) + + # Validate the reference PROTAC (PROTAC-DB #1784) + print("\nReference PROTAC (PROTAC-DB #1784) validation:") + ref_smi = ("CC1=C(C2=CC=C(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)" + "CCCCCCCCCCNC(=O)C3=CC4=C(C=C3CS(C)(=O)=O)C3=CN(C)C(=O)C5=C3" + "C(=C[NH]5)CN4C3=NC=C(F)C=C3F)C(C)(C)C)C=C2)SC=N1") + ref_mol = Chem.MolFromSmiles(ref_smi) + if ref_mol: + mw = Descriptors.MolWt(ref_mol) + val = builder._basic_validation(ref_mol) + print(f" MW = {mw:.1f} Da (expected 1096.3 Da)") + for k, v in val.items(): + if not k.startswith("_"): + print(f" {'✓' if v else '✗'} {k}") + print(f" {'✓ PASSED' if val['_passed'] else '✗ FAILED'}") + else: + print(" [ERROR] could not parse reference SMILES") diff --git a/CupOFMoCA-PROTAC/src/protac/BRD9VHL.py b/CupOFMoCA-PROTAC/src/protac/BRD9VHL.py new file mode 100644 index 0000000000000000000000000000000000000000..01de1aea88e551b4db375eb64ec42b079d4e2746 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/protac/BRD9VHL.py @@ -0,0 +1,420 @@ +""" +BRD9-VHL PROTAC Builder +Target: BRD9 (1,6-naphthyridin-2(1H)-one warhead, BI-7273 / VZ185 family) +E3 Ligase: VHL (VH032 hydroxyproline/thiazolyl-benzyl binder) +Reference: VZ185 (Zoppi et al. 2019); DegradMaster case_study_1 + +Warhead (BI-7273-piperazine, MW ≈ 437 Da): + 1,6-Naphthyridin-2(1H)-one core fused to a 3,5-dimethoxybenzyl-piperazine + side chain. Free NH on the piperazine is the reactive group (matches + the gefitinib-piperazine pattern in EGFR-VHL). + +E3 Ligand (VH032, MW ≈ 431 Da): + Hydroxyproline + tert-leucine + 4-(4-methylthiazol-5-yl)benzyl cap. + Free NH2 on tert-leucine alpha-amine is the reactive group. + +Chemistry: identical to EGFR-VHL — diacid linker, 2× amide bond formation: + Warhead──N──C(=O)──[linker]──C(=O)──N──E3 + Warhead NH (piperazine) + linker COOH → tertiary amide + E3 NH2 (tert-leucine) + linker COOH → secondary amide + +Alkylation path also supported (terminal CH3 → C-N bond) for alkyl/PEG linkers. +""" + +from rdkit import Chem +from rdkit.Chem import AllChem +from rdkit import RDLogger +from typing import Optional + +try: + from .protac_builder import PROTAC_Builder +except ImportError: + from protac_builder import PROTAC_Builder + +RDLogger.DisableLog("rdApp.error") + + +# --------------------------------------------------------------------------- +# Component SMILES — derived from VZ185 (DegradMaster case_study_1, c0 reference) +# --------------------------------------------------------------------------- + +# BI-7273-like BRD9 warhead with piperazine-NH (linker stripped) +# 1,6-Naphthyridin-2(1H)-one + 3,5-dimethoxy-2-(piperazin-1-ylmethyl)phenyl +BRD9_WARHEAD_SMILES = "COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCNCC1" + +# VH032: same VHL ligand used by EGFR-VHL module +VHL_E3_SMILES = "N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C" + +# Pre-built Mol objects +BRD9_WARHEAD_MOL = Chem.MolFromSmiles(BRD9_WARHEAD_SMILES) +VHL_E3_MOL = Chem.MolFromSmiles(VHL_E3_SMILES) + +# SMARTS patterns +_COOH_SMARTS = "[CX3](=[OX1])[OX2H1]" +_NH2_SMARTS = "[NX3;H2]" +_NH_SMARTS = "[NX3;H1;!$(NC=O);!$(NS=O);!$(NC#N)]" +_AMIDE_SMARTS = "[NX3H0,NX3H1][CX3](=[OX1])[#6]" +# 1,6-Naphthyridin-2(1H)-one core (BI-7273 family) +_NAPHTHYRIDINONE_SMARTS = "c1cnc(=O)c2cnccc12" +_HYDROXYPROLINE_SMARTS = "[C@@H]1C[C@H](O)CN1" +# Terminal aldehyde: post-assembly C=O that lost its OH during amide bond formation +_TERMINAL_CHO_SMARTS = "[CX3H1](=[OX1])" +# Terminal methyl: alkyl/PEG linker end — bonds via C-N alkylation +_TERMINAL_CH3_SMARTS = "[CX4H3]" + + +class BRD9VHL_PROTAC_Builder(PROTAC_Builder): + """ + PROTAC builder: BI-7273-piperazine BRD9 warhead + VH032 VHL E3. + + Linker requirement: two COOH groups (diacid), one per end. + Warhead NH (piperazine) + linker COOH → tertiary amide. + E3 NH2 (tert-leucine) + linker COOH → secondary amide. + """ + + def __init__(self, warhead: Optional[Chem.Mol] = None, + e3: Optional[Chem.Mol] = None): + super().__init__( + warhead=warhead if warhead is not None else BRD9_WARHEAD_MOL, + e3=e3 if e3 is not None else VHL_E3_MOL, + warhead_name="BI-7273-piperazine (BRD9)", + e3_name="VHL binder NH2 (VH032)", + ) + self._cooh_pat = Chem.MolFromSmarts(_COOH_SMARTS) + self._nh2_pat = Chem.MolFromSmarts(_NH2_SMARTS) + self._nh_pat = Chem.MolFromSmarts(_NH_SMARTS) + self._amide_pat = Chem.MolFromSmarts(_AMIDE_SMARTS) + self._naphthyridinone = Chem.MolFromSmarts(_NAPHTHYRIDINONE_SMARTS) + self._hyp = Chem.MolFromSmarts(_HYDROXYPROLINE_SMARTS) + self._terminal_cho = Chem.MolFromSmarts(_TERMINAL_CHO_SMARTS) + self._terminal_ch3 = Chem.MolFromSmarts(_TERMINAL_CH3_SMARTS) + + # --- Amide bond reactions (diacid linker path) --- + self._amide_rxn_nh2 = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX3:2](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:2](=[OX1:3])" + ) + self._amide_rxn_nh = AllChem.ReactionFromSmarts( + "[NX3H1;!$(NC=O);!$(NS=O):1].[CX3:2](=[OX1:3])[OX2H1]>>[NX3H0:1][CX3:2](=[OX1:3])" + ) + + # --- C-N alkylation reactions (alkyl/PEG linker path) --- + self._cn_rxn_nh2 = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX4H3:2]>>[NX3H1:1][CX4H2:2]" + ) + self._cn_rxn_nh = AllChem.ReactionFromSmarts( + "[NX3H1;!$(NC=O);!$(NS=O):1].[CX4H3:2]>>[NX3H0:1][CX4H2:2]" + ) + + # ------------------------------------------------------------------ + # Verification + # ------------------------------------------------------------------ + + def _verify_warhead_reactive_group(self): + pat = Chem.MolFromSmarts(_NH_SMARTS) + if self.warhead_mol.HasSubstructMatch(pat): + print(f"✓ {self.warhead_name}: NH reactive group confirmed (piperazine)") + else: + print(f"⚠ {self.warhead_name}: no reactive NH detected — check warhead") + + def _verify_e3_reactive_group(self): + pat = Chem.MolFromSmarts(_NH2_SMARTS) + if self.e3_mol.HasSubstructMatch(pat): + print(f"✓ {self.e3_name}: NH2 reactive group confirmed (tert-leucine)") + else: + print(f"⚠ {self.e3_name}: no reactive NH2 detected — check E3") + + # ------------------------------------------------------------------ + # Linker attachment site detection + # ------------------------------------------------------------------ + + def _reactive_cooh_atoms(self, linker_mol: Chem.Mol) -> list: + results = [] + seen = set() + + for m in linker_mol.GetSubstructMatches(self._cooh_pat): + c_idx = m[0] + if c_idx not in seen: + seen.add(c_idx) + results.append({"idx": c_idx, "restored": False}) + + for m in linker_mol.GetSubstructMatches(self._terminal_cho): + c_idx = m[0] + if c_idx in seen: + continue + + rw = Chem.RWMol(linker_mol) + c_atom = rw.GetAtomWithIdx(c_idx) + c_atom.SetNumExplicitHs(0) + c_atom.SetNoImplicit(True) + o_idx = rw.AddAtom(Chem.Atom("O")) + rw.GetAtomWithIdx(o_idx).SetNumExplicitHs(1) + rw.AddBond(c_idx, o_idx, Chem.BondType.SINGLE) + rw.GetAtomWithIdx(c_idx).SetAtomMapNum(99) + try: + Chem.SanitizeMol(rw) + except Exception: + continue + + step1_rxn = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX3:99](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:99](=[OX1:3])" + ) + if step1_rxn.RunReactants((self.e3_mol, rw.GetMol())): + seen.add(c_idx) + results.append({"idx": c_idx, "restored": True}) + + return results + + def _reactive_terminal_c_atoms(self, linker_mol: Chem.Mol) -> list: + results = [] + seen = set() + + for m in linker_mol.GetSubstructMatches(self._terminal_ch3): + c_idx = m[0] + if c_idx in seen: + continue + + rw = Chem.RWMol(linker_mol) + rw.GetAtomWithIdx(c_idx).SetAtomMapNum(98) + try: + Chem.SanitizeMol(rw) + except Exception: + continue + + trial_rxn = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX4H3:98]>>[NX3H1:1][CX4H2:98]" + ) + if trial_rxn.RunReactants((self.e3_mol, rw.GetMol())): + seen.add(c_idx) + results.append({"idx": c_idx, "type": "alkyl"}) + + return results + + def find_linker_attachment_sites(self, linker_mol: Chem.Mol, + amide_only: bool = False) -> list: + amide_cands = self._reactive_cooh_atoms(linker_mol) + alkyl_cands = [] if amide_only else self._reactive_terminal_c_atoms(linker_mol) + + sites = [] + seen = set() + + def _add(w, e, wtype, etype): + key = (w["idx"], e["idx"]) + if key not in seen and w["idx"] != e["idx"]: + seen.add(key) + sites.append({ + "warhead_site": w["idx"], + "warhead_type": wtype, + "warhead_restored": w.get("restored", False), + "e3_site": e["idx"], + "e3_type": etype, + "e3_restored": e.get("restored", False), + }) + + direct = [c for c in amide_cands if not c["restored"]] + restored = [c for c in amide_cands if c["restored"]] + for w in direct: + for e in direct: _add(w, e, "cooh", "cooh") + for w in direct: + for e in restored: _add(w, e, "cooh", "cooh") + for e in direct: _add(e, w, "cooh", "cooh") + for w in restored: + for e in restored: _add(w, e, "cooh", "cooh") + + if not amide_only: + for w in alkyl_cands: + for e in alkyl_cands: + _add(w, e, "alkyl", "alkyl") + + for w in amide_cands: + for e in alkyl_cands: + _add(w, e, "cooh", "alkyl") + _add(e, w, "alkyl", "cooh") + + return sites + + # ------------------------------------------------------------------ + # Assembly: two sequential bond formations + # ------------------------------------------------------------------ + + def _restore_cho_to_cooh(self, rw: Chem.RWMol, c_idx: int): + c_atom = rw.GetAtomWithIdx(c_idx) + c_atom.SetNumExplicitHs(0) + c_atom.SetNoImplicit(True) + o_idx = rw.AddAtom(Chem.Atom("O")) + rw.GetAtomWithIdx(o_idx).SetNumExplicitHs(1) + rw.AddBond(c_idx, o_idx, Chem.BondType.SINGLE) + + def _assemble_protac(self, linker_mol: Chem.Mol, warhead_site_idx: int, + e3_site_idx: int, + warhead_type: str = "cooh", e3_type: str = "cooh", + warhead_restored: bool = False, + e3_restored: bool = False) -> Optional[str]: + rw = Chem.RWMol(linker_mol) + + if e3_type == "cooh" and e3_restored: + self._restore_cho_to_cooh(rw, e3_site_idx) + if warhead_type == "cooh" and warhead_restored: + self._restore_cho_to_cooh(rw, warhead_site_idx) + try: + Chem.SanitizeMol(rw) + except Exception: + return None + + rw.GetAtomWithIdx(e3_site_idx).SetAtomMapNum(99) + tagged_linker = rw.GetMol() + + if e3_type == "cooh": + step1_rxn = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX3:99](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:99](=[OX1:3])" + ) + else: + step1_rxn = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX4H3:99]>>[NX3H1:1][CX4H2:99]" + ) + + products1 = step1_rxn.RunReactants((self.e3_mol, tagged_linker)) + if not products1: + return None + + intermediate = None + for prod_tuple in products1: + try: + mol = prod_tuple[0] + Chem.SanitizeMol(mol) + intermediate = mol + break + except Exception: + continue + if intermediate is None: + return None + + rw2 = Chem.RWMol(intermediate) + for atom in rw2.GetAtoms(): + if atom.GetAtomMapNum() == 99: + atom.SetAtomMapNum(0) + intermediate = rw2.GetMol() + + if warhead_type == "cooh": + step2_rxn = self._amide_rxn_nh + else: + step2_rxn = self._cn_rxn_nh + + products2 = step2_rxn.RunReactants((self.warhead_mol, intermediate)) + if not products2: + return None + + for prod_tuple in products2: + try: + protac_mol = prod_tuple[0] + Chem.SanitizeMol(protac_mol) + return Chem.MolToSmiles(protac_mol) + except Exception: + continue + + return None + + # ------------------------------------------------------------------ + # Validation + # ------------------------------------------------------------------ + + def check_attachment_site_compatibility(self, protac_mol: Chem.Mol) -> bool: + has_amide = len(protac_mol.GetSubstructMatches(self._amide_pat)) >= 2 + no_cooh = len(protac_mol.GetSubstructMatches(self._cooh_pat)) == 0 + has_cores = self.has_warhead_core(protac_mol) and self.has_e3_core(protac_mol) + return (has_amide and no_cooh) or has_cores + + def has_warhead_core(self, protac_mol: Chem.Mol) -> bool: + return protac_mol.HasSubstructMatch(self._naphthyridinone) + + def has_e3_core(self, protac_mol: Chem.Mol) -> bool: + return protac_mol.HasSubstructMatch(self._hyp) + + def has_both_amide_bonds(self, protac_mol: Chem.Mol) -> bool: + return len(protac_mol.GetSubstructMatches(self._amide_pat)) >= 2 + + def no_unreacted_cooh(self, protac_mol: Chem.Mol) -> bool: + return len(protac_mol.GetSubstructMatches(self._cooh_pat)) == 0 + + def _basic_validation(self, protac_mol: Chem.Mol) -> dict: + checks = { + "has_warhead_core": self.has_warhead_core(protac_mol), + "has_e3_core": self.has_e3_core(protac_mol), + "has_both_amide_bonds": self.has_both_amide_bonds(protac_mol), + "no_unreacted_cooh": self.no_unreacted_cooh(protac_mol), + "attachment_site_valid": self.check_attachment_site_compatibility(protac_mol), + } + checks["_passed"] = all([ + checks["has_warhead_core"], + checks["has_e3_core"], + checks["has_both_amide_bonds"], + checks["no_unreacted_cooh"], + ]) + return checks + + +# --------------------------------------------------------------------------- +# Standard interface aliases (used by defog_guided.py / batch_report.py) +# --------------------------------------------------------------------------- + +WARHEAD_MOL = BRD9_WARHEAD_MOL +E3_MOL = VHL_E3_MOL +WARHEAD_SMILES = BRD9_WARHEAD_SMILES +E3_SMILES = VHL_E3_SMILES +Builder = BRD9VHL_PROTAC_Builder +WH_REACTIVE_SMARTS = _NH_SMARTS +E3_REACTIVE_SMARTS = _NH2_SMARTS +WARHEAD_PAT = Chem.MolFromSmarts(_NAPHTHYRIDINONE_SMARTS) # 1,6-naphthyridinone (BRD9) +E3_PAT = Chem.MolFromSmarts("N1CC(O)CC1") # hydroxyproline (VHL) + + +# --------------------------------------------------------------------------- +# Self-test +# --------------------------------------------------------------------------- + +if __name__ == "__main__": + from rdkit import RDLogger + RDLogger.DisableLog("rdApp.error") + + print("=" * 70) + print("BRD9-VHL PROTAC Builder — Self-Test") + print(f"Warhead : BRD9 (BI-7273-piperazine, NH reactive)") + print(f"E3 : VHL (VH032, NH2 reactive)") + print(f"Chemistry: diacid linker + 2× amide bond formation") + print("=" * 70) + + builder = BRD9VHL_PROTAC_Builder() + + test_linkers = [ + ("OC(=O)CCCCCCCCC(=O)O", "Sebacic acid (C10 diacid)"), + ("OC(=O)CCOCCOCCOC(=O)O", "PEG-diacid (valid)"), + ("NCCOCCOCCN", "Diamine — no COOH, should fail"), + ("OC(=O)CCCC", "Single COOH — should fail"), + ] + + print() + for smiles, desc in test_linkers: + linker_mol = Chem.MolFromSmiles(smiles) + print(f"Linker : {desc}") + if linker_mol is None: + print(" [SKIP] unparseable SMILES") + print("-" * 70) + continue + + cooh_count = len(linker_mol.GetSubstructMatches(Chem.MolFromSmarts(_COOH_SMARTS))) + print(f"COOH sites: {cooh_count}") + + try: + protac_smi = builder.assemble(linker_mol, return_all=False) + protac_mol = Chem.MolFromSmiles(protac_smi) + passed, checks = builder.validate_protac(protac_mol) + tag = "VALID ✓" if passed else "ASSEMBLED but INVALID ✗" + print(f"Assembly: {tag}") + for k, v in checks.items(): + print(f" {'✓' if v else '✗'} {k}") + props = builder.get_protac_properties(protac_mol) + print(f" MW: {props['mw']} Da LogP: {props['logp']} " + f"HeavyAtoms: {props['heavy_atoms']}") + except Exception as e: + print(f"Assembly: FAILED — {e}") + + print("-" * 70) diff --git a/CupOFMoCA-PROTAC/src/protac/CDK6CRBN.py b/CupOFMoCA-PROTAC/src/protac/CDK6CRBN.py new file mode 100644 index 0000000000000000000000000000000000000000..ccf7b645ba757764d9681a20fdadb3c4f666bc1b --- /dev/null +++ b/CupOFMoCA-PROTAC/src/protac/CDK6CRBN.py @@ -0,0 +1,360 @@ +""" +CDK6-CRBN PROTAC Builder +Target: CDK6 (palbociclib-derived warhead, piperazine-NH reactive) +E3 Ligase: CRBN (pomalidomide / 4-amino-thalidomide, aryl-NH2 reactive) +Source: Dominant chemistry in PROTAC-DB CDK6+CRBN (palbociclib core matches + 58% of training PROTACs; piperazine-NH on warhead → diacid linker). + +Linker chemistry: same as EGFR-VHL / BRD9-VHL — diacid (cooh termini). + Warhead-piperazine-NH + linker-COOH → tertiary amide (warhead end) + E3-aryl-NH2 + linker-COOH → secondary amide (E3 end) + +Use with: --fix_termini cooh + --protac_module CDK6CRBN + +Picking COOH chemistry over the alternative amine-termini path because: + 1. Both warhead piperazine-NH and pomalidomide aryl-NH2 are nucleophilic + primary/secondary amines → diacid linker is the natural fit + 2. Diacid-termini generation produces far fewer liability-flagged linkers + than the amine-termini path (avoids vinyl-amines, hemiaminals, hydroxyamines) + +Example training PROTAC (PROTAC-DB CDK6+CRBN, label=1): + CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN(CC(=O)NCCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C=N3)N=C2N(C5CCCC5)C1=O +""" + +from rdkit import Chem +from rdkit.Chem import AllChem +from rdkit import RDLogger +from typing import Optional + +try: + from .protac_builder import PROTAC_Builder +except ImportError: + from protac_builder import PROTAC_Builder + +RDLogger.DisableLog("rdApp.error") + + +# --------------------------------------------------------------------------- +# Component SMILES — chosen to match dominant PROTAC-DB CDK6-CRBN chemistry +# --------------------------------------------------------------------------- + +# Palbociclib with terminal piperazine-NH (linker attachment site). +# 6-acetyl-pyrido-pyrimidine + cyclopentyl-N + amino-pyridyl-piperazine. +# 58% substructure match against PROTAC-DB CDK6+CRBN entries. +CDK6_WARHEAD_SMILES = "CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)nc3)nc2n(C2CCCC2)c1=O" + +# Pomalidomide / 4-amino-thalidomide (CRBN binder; aryl-NH2 reactive). +CRBN_E3_SMILES = "Nc1cccc2c1C(=O)N(C3CCC(=O)NC3=O)C2=O" + +CDK6_WARHEAD_MOL = Chem.MolFromSmiles(CDK6_WARHEAD_SMILES) +CRBN_E3_MOL = Chem.MolFromSmiles(CRBN_E3_SMILES) + +# SMARTS patterns +_COOH_SMARTS = "[CX3](=[OX1])[OX2H1]" +_NH2_SMARTS = "[NX3;H2]" +_NH_SMARTS = "[NX3;H1;!$(NC=O);!$(NS=O);!$(NC#N)]" +_AMIDE_SMARTS = "[NX3H0,NX3H1][CX3](=[OX1])[#6]" +# Palbociclib core (loose — allows any N-substituent on the cyclopentyl-N) +_CDK6_CORE_SMARTS = "[#6]C(=O)c1c([#6])c2cnc(*)nc2n([#6])c1=O" +_THALIDOMIDE_SMARTS = "O=C1c2ccccc2C(=O)N1[C@@H]1CCC(=O)NC1=O" +_TERMINAL_CHO_SMARTS = "[CX3H1](=[OX1])" + + +class CDK6CRBN_PROTAC_Builder(PROTAC_Builder): + """ + PROTAC builder: palbociclib-piperazine CDK6 warhead + pomalidomide CRBN E3. + + Linker requirement: two COOH groups (diacid), one per end. + Warhead piperazine-NH + linker COOH → tertiary amide. + E3 aryl-NH2 + linker COOH → secondary amide. + """ + + def __init__(self, warhead: Optional[Chem.Mol] = None, + e3: Optional[Chem.Mol] = None): + # Initialize patterns BEFORE super().__init__() — parent calls _verify_* + self._cooh_pat = Chem.MolFromSmarts(_COOH_SMARTS) + self._nh2_pat = Chem.MolFromSmarts(_NH2_SMARTS) + self._nh_pat = Chem.MolFromSmarts(_NH_SMARTS) + self._amide_pat = Chem.MolFromSmarts(_AMIDE_SMARTS) + self._cdk6_core = Chem.MolFromSmarts(_CDK6_CORE_SMARTS) + self._thalidomide = Chem.MolFromSmarts(_THALIDOMIDE_SMARTS) + self._terminal_cho = Chem.MolFromSmarts(_TERMINAL_CHO_SMARTS) + super().__init__( + warhead=warhead if warhead is not None else CDK6_WARHEAD_MOL, + e3=e3 if e3 is not None else CRBN_E3_MOL, + warhead_name="palbociclib-piperazine (CDK6)", + e3_name="pomalidomide (CRBN)", + ) + + # Amide reactions + # E3 aryl-NH2 + linker COOH → secondary aniline-amide + self._amide_rxn_nh2 = AllChem.ReactionFromSmarts( + "[NX3H2;$(Nc):1].[CX3:2](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:2](=[OX1:3])" + ) + # Warhead piperazine-NH + linker COOH → tertiary amide + self._amide_rxn_nh = AllChem.ReactionFromSmarts( + "[NX3H1;!$(NC=O);!$(NS=O):1].[CX3:2](=[OX1:3])[OX2H1]>>[NX3H0:1][CX3:2](=[OX1:3])" + ) + + def _verify_warhead_reactive_group(self): + if self.warhead_mol.HasSubstructMatch(self._nh_pat): + print(f"✓ {self.warhead_name}: NH reactive group confirmed (piperazine)") + else: + print(f"⚠ {self.warhead_name}: no reactive NH detected — check warhead") + + def _verify_e3_reactive_group(self): + nh2_aryl = Chem.MolFromSmarts("[NX3;H2;$(Nc)]") + if self.e3_mol.HasSubstructMatch(nh2_aryl): + print(f"✓ {self.e3_name}: aryl-NH2 reactive group confirmed (4-amino-thalidomide)") + else: + print(f"⚠ {self.e3_name}: no reactive aryl-NH2 detected — check E3") + + # ------------------------------------------------------------------ + # Linker attachment site detection — diacid (COOH at both ends) + # ------------------------------------------------------------------ + + def _reactive_cooh_atoms(self, linker_mol: Chem.Mol) -> list: + results = [] + seen = set() + + # Direct COOH + for m in linker_mol.GetSubstructMatches(self._cooh_pat): + c_idx = m[0] + if c_idx not in seen: + seen.add(c_idx) + results.append({"idx": c_idx, "restored": False}) + + # Terminal CHO → restore to COOH (post-assembly form) + for m in linker_mol.GetSubstructMatches(self._terminal_cho): + c_idx = m[0] + if c_idx in seen: + continue + rw = Chem.RWMol(linker_mol) + c_atom = rw.GetAtomWithIdx(c_idx) + c_atom.SetNumExplicitHs(0) + c_atom.SetNoImplicit(True) + o_idx = rw.AddAtom(Chem.Atom("O")) + rw.GetAtomWithIdx(o_idx).SetNumExplicitHs(1) + rw.AddBond(c_idx, o_idx, Chem.BondType.SINGLE) + rw.GetAtomWithIdx(c_idx).SetAtomMapNum(99) + try: + Chem.SanitizeMol(rw) + except Exception: + continue + trial_rxn = AllChem.ReactionFromSmarts( + "[NX3H2;$(Nc):1].[CX3:99](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:99](=[OX1:3])" + ) + if trial_rxn.RunReactants((self.e3_mol, rw.GetMol())): + seen.add(c_idx) + results.append({"idx": c_idx, "restored": True}) + return results + + def find_linker_attachment_sites(self, linker_mol: Chem.Mol, + amide_only: bool = False) -> list: + cands = self._reactive_cooh_atoms(linker_mol) + sites, seen = [], set() + direct = [c for c in cands if not c["restored"]] + restored = [c for c in cands if c["restored"]] + for w in direct: + for e in direct: + key = (w["idx"], e["idx"]) + if key not in seen and w["idx"] != e["idx"]: + seen.add(key) + sites.append({ + "warhead_site": w["idx"], "warhead_type": "cooh", + "warhead_restored": False, + "e3_site": e["idx"], "e3_type": "cooh", "e3_restored": False, + }) + for w in direct: + for e in restored: + key = (w["idx"], e["idx"]) + if key not in seen and w["idx"] != e["idx"]: + seen.add(key) + sites.append({ + "warhead_site": w["idx"], "warhead_type": "cooh", + "warhead_restored": False, + "e3_site": e["idx"], "e3_type": "cooh", "e3_restored": True, + }) + for e in direct: + key = (e["idx"], w["idx"]) + if key not in seen and w["idx"] != e["idx"]: + seen.add(key) + sites.append({ + "warhead_site": e["idx"], "warhead_type": "cooh", + "warhead_restored": False, + "e3_site": w["idx"], "e3_type": "cooh", "e3_restored": False, + }) + for w in restored: + for e in restored: + key = (w["idx"], e["idx"]) + if key not in seen and w["idx"] != e["idx"]: + seen.add(key) + sites.append({ + "warhead_site": w["idx"], "warhead_type": "cooh", + "warhead_restored": True, + "e3_site": e["idx"], "e3_type": "cooh", "e3_restored": True, + }) + return sites + + # ------------------------------------------------------------------ + # Assembly + # ------------------------------------------------------------------ + + def _restore_cho_to_cooh(self, rw: Chem.RWMol, c_idx: int): + c_atom = rw.GetAtomWithIdx(c_idx) + c_atom.SetNumExplicitHs(0) + c_atom.SetNoImplicit(True) + o_idx = rw.AddAtom(Chem.Atom("O")) + rw.GetAtomWithIdx(o_idx).SetNumExplicitHs(1) + rw.AddBond(c_idx, o_idx, Chem.BondType.SINGLE) + + def _assemble_protac(self, linker_mol: Chem.Mol, warhead_site_idx: int, + e3_site_idx: int, + warhead_type: str = "cooh", e3_type: str = "cooh", + warhead_restored: bool = False, + e3_restored: bool = False) -> Optional[str]: + rw = Chem.RWMol(linker_mol) + if e3_restored: + self._restore_cho_to_cooh(rw, e3_site_idx) + if warhead_restored: + self._restore_cho_to_cooh(rw, warhead_site_idx) + try: + Chem.SanitizeMol(rw) + except Exception: + return None + + rw.GetAtomWithIdx(e3_site_idx).SetAtomMapNum(99) + tagged = rw.GetMol() + + # Step 1: E3 aryl-NH2 + linker COOH(tagged) → secondary aniline-amide + step1_rxn = AllChem.ReactionFromSmarts( + "[NX3H2;$(Nc):1].[CX3:99](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:99](=[OX1:3])" + ) + products1 = step1_rxn.RunReactants((self.e3_mol, tagged)) + if not products1: + return None + intermediate = None + for prod_tuple in products1: + try: + m = prod_tuple[0] + Chem.SanitizeMol(m) + intermediate = m + break + except Exception: + continue + if intermediate is None: + return None + + rw2 = Chem.RWMol(intermediate) + for atom in rw2.GetAtoms(): + if atom.GetAtomMapNum() == 99: + atom.SetAtomMapNum(0) + intermediate = rw2.GetMol() + + # Step 2: warhead piperazine-NH + remaining COOH → tertiary amide + products2 = self._amide_rxn_nh.RunReactants((self.warhead_mol, intermediate)) + if not products2: + return None + for prod_tuple in products2: + try: + protac_mol = prod_tuple[0] + Chem.SanitizeMol(protac_mol) + return Chem.MolToSmiles(protac_mol) + except Exception: + continue + return None + + # ------------------------------------------------------------------ + # Validation + # ------------------------------------------------------------------ + + def has_warhead_core(self, protac_mol: Chem.Mol) -> bool: + return protac_mol.HasSubstructMatch(self._cdk6_core) + + def has_e3_core(self, protac_mol: Chem.Mol) -> bool: + glut = Chem.MolFromSmarts("O=C1NC(=O)CCC1") + return protac_mol.HasSubstructMatch(glut) + + def has_both_amide_bonds(self, protac_mol: Chem.Mol) -> bool: + return len(protac_mol.GetSubstructMatches(self._amide_pat)) >= 2 + + def no_unreacted_cooh(self, protac_mol: Chem.Mol) -> bool: + return len(protac_mol.GetSubstructMatches(self._cooh_pat)) == 0 + + def check_attachment_site_compatibility(self, protac_mol: Chem.Mol) -> bool: + return self.has_warhead_core(protac_mol) and self.has_e3_core(protac_mol) + + def _basic_validation(self, protac_mol: Chem.Mol) -> dict: + checks = { + "has_warhead_core": self.has_warhead_core(protac_mol), + "has_e3_core": self.has_e3_core(protac_mol), + "has_both_amide_bonds": self.has_both_amide_bonds(protac_mol), + "no_unreacted_cooh": self.no_unreacted_cooh(protac_mol), + "attachment_site_valid": self.check_attachment_site_compatibility(protac_mol), + } + checks["_passed"] = all([ + checks["has_warhead_core"], + checks["has_e3_core"], + checks["has_both_amide_bonds"], + checks["no_unreacted_cooh"], + ]) + return checks + + +# --------------------------------------------------------------------------- +# Standard interface aliases +# --------------------------------------------------------------------------- + +WARHEAD_MOL = CDK6_WARHEAD_MOL +E3_MOL = CRBN_E3_MOL +WARHEAD_SMILES = CDK6_WARHEAD_SMILES +E3_SMILES = CRBN_E3_SMILES +Builder = CDK6CRBN_PROTAC_Builder +WH_REACTIVE_SMARTS = _NH_SMARTS +E3_REACTIVE_SMARTS = "[NX3;H2;$(Nc)]" +WARHEAD_PAT = Chem.MolFromSmarts(_CDK6_CORE_SMARTS) +E3_PAT = Chem.MolFromSmarts("O=C1NC(=O)CCC1") + + +# --------------------------------------------------------------------------- +# Self-test +# --------------------------------------------------------------------------- + +if __name__ == "__main__": + from rdkit import RDLogger + RDLogger.DisableLog("rdApp.error") + + print("=" * 70) + print("CDK6-CRBN PROTAC Builder — Self-Test") + print(f"Warhead : CDK6 (palbociclib-piperazine-NH, NH reactive)") + print(f"E3 : CRBN (pomalidomide aryl-NH2, NH2 reactive)") + print(f"Chemistry: diacid linker + 2× amide bond formation") + print("=" * 70) + + builder = CDK6CRBN_PROTAC_Builder() + + test_linkers = [ + ("OC(=O)CCCCCCCCC(=O)O", "sebacic acid (C10 diacid)"), + ("OC(=O)CCOCCOCCOC(=O)O", "PEG-diacid"), + ("NCCN", "diamine — should fail"), + ] + print() + for smiles, desc in test_linkers: + linker_mol = Chem.MolFromSmiles(smiles) + cooh_count = len(linker_mol.GetSubstructMatches(Chem.MolFromSmarts(_COOH_SMARTS))) + print(f"Linker : {desc}") + print(f" COOH sites: {cooh_count}") + try: + protac_smi = builder.assemble(linker_mol, return_all=False) + protac_mol = Chem.MolFromSmiles(protac_smi) + passed, checks = builder.validate_protac(protac_mol) + tag = "VALID ✓" if passed else "ASSEMBLED but INVALID ✗" + print(f" Assembly: {tag}") + for k, v in checks.items(): + print(f" {'✓' if v else '✗'} {k}") + props = builder.get_protac_properties(protac_mol) + print(f" MW: {props['mw']} Da LogP: {props['logp']} HeavyAtoms: {props['heavy_atoms']}") + except Exception as e: + print(f" Assembly: FAILED — {e}") + print("-" * 70) diff --git a/CupOFMoCA-PROTAC/src/protac/ErlotinibVHL.py b/CupOFMoCA-PROTAC/src/protac/ErlotinibVHL.py new file mode 100644 index 0000000000000000000000000000000000000000..5da19235962cd691fbcbd80f565392c4431cae8b --- /dev/null +++ b/CupOFMoCA-PROTAC/src/protac/ErlotinibVHL.py @@ -0,0 +1,514 @@ +""" +MS39 PROTAC Builder +Target: EGFR (gefitinib-derived piperazine warhead) +E3 Ligase: VHL (hydroxyproline/thiazolyl-benzyl binder) +Source: Burslem et al. 2018 (Cell Chem Biol); PubChem CID 145996533 + +Warhead (gefitinib-piperazine, MW ≈ 460 Da): + Gefitinib core with piperazine replacing the morpholine. + Free NH on piperazine is the reactive group. + +E3 Ligand (VHL binder, MW ≈ 431 Da): + Hydroxyproline + tert-leucine + 4-(4-methylthiazol-5-yl)benzyl cap. + Free NH2 on tert-leucine alpha-amine is the reactive group. + +Assembly supports two linker chemistries (two-layer check: SMARTS first, +reaction trial second — mirrors the CHO→COOH restoration logic): + + Amide path (diacid linker, 2.3% of training data): + Warhead──N──C(=O)──[linker]──C(=O)──N──E3 + Linker has COOH or terminal CHO (post-assembly form) at both ends. + + Alkylation path (alkyl/PEG linker, 77% of training data): + Warhead──N──CH₂──[linker]──CH₂──N──E3 + Linker has terminal CH₃ (CX4H3) at both ends; direct C-N bond formed. + +All methods accept Chem.Mol objects. SMILES appear only in module-level +constants and the self-test. +""" + +from rdkit import Chem +from rdkit.Chem import AllChem +from rdkit import RDLogger +from typing import Optional + +try: + from .protac_builder import PROTAC_Builder +except ImportError: + from protac_builder import PROTAC_Builder + +RDLogger.DisableLog("rdApp.error") + + +# --------------------------------------------------------------------------- +# Component SMILES — extracted from MS39 (PubChem CID 145996533) +# --------------------------------------------------------------------------- + +# Gefitinib core with piperazine-NH replacing morpholine +# MW ≈ 460 Da; reactive group: piperazine NH (secondary amine) +EGFR_WARHEAD_SMILES = "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCN1CCNCC1" + +# VHL binder: hydroxyproline + tert-leucine + thiazolyl-benzyl cap +# MW ≈ 431 Da; reactive group: free NH2 on tert-leucine alpha-amine +VHL_E3_SMILES = "N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C" + +# Pre-built Mol objects +EGFR_WARHEAD_MOL = Chem.MolFromSmiles(EGFR_WARHEAD_SMILES) +VHL_E3_MOL = Chem.MolFromSmiles(VHL_E3_SMILES) + +# SMARTS patterns +_COOH_SMARTS = "[CX3](=[OX1])[OX2H1]" +_NH2_SMARTS = "[NX3;H2]" +_NH_SMARTS = "[NX3;H1;!$(NC=O);!$(NS=O);!$(NC#N)]" +_AMIDE_SMARTS = "[NX3H0,NX3H1][CX3](=[OX1])[#6]" +_QUINAZOLINE_SMARTS = "Nc1ncnc2ccccc12" +_HYDROXYPROLINE_SMARTS = "[C@@H]1C[C@H](O)CN1" +# Terminal aldehyde: post-assembly C=O that lost its OH during amide bond formation +_TERMINAL_CHO_SMARTS = "[CX3H1](=[OX1])" +# Terminal methyl: alkyl/PEG linker end — bonds via C-N alkylation (77% of training data) +_TERMINAL_CH3_SMARTS = "[CX4H3]" + + +class ErlotinibVHL_PROTAC_Builder(PROTAC_Builder): + """ + PROTAC builder: MS39 gefitinib-piperazine EGFR warhead + VHL binder E3. + + Linker requirement: two COOH groups (diacid), one per end. + Warhead NH (piperazine) + linker COOH → tertiary amide. + E3 NH2 (tert-leucine) + linker COOH → secondary amide. + + Parameters + ---------- + warhead : Chem.Mol, optional + EGFR warhead with free NH. Defaults to EGFR_WARHEAD_MOL. + e3 : Chem.Mol, optional + VHL E3 ligand with free NH2. Defaults to VHL_E3_MOL. + """ + + def __init__(self, warhead: Optional[Chem.Mol] = None, + e3: Optional[Chem.Mol] = None): + super().__init__( + warhead=warhead if warhead is not None else EGFR_WARHEAD_MOL, + e3=e3 if e3 is not None else VHL_E3_MOL, + warhead_name="Gefitinib-piperazine (EGFR)", + e3_name="VHL binder NH2 (VHL)", + ) + self._cooh_pat = Chem.MolFromSmarts(_COOH_SMARTS) + self._nh2_pat = Chem.MolFromSmarts(_NH2_SMARTS) + self._nh_pat = Chem.MolFromSmarts(_NH_SMARTS) + self._amide_pat = Chem.MolFromSmarts(_AMIDE_SMARTS) + self._quinazoline = Chem.MolFromSmarts(_QUINAZOLINE_SMARTS) + self._hyp = Chem.MolFromSmarts(_HYDROXYPROLINE_SMARTS) + self._terminal_cho = Chem.MolFromSmarts(_TERMINAL_CHO_SMARTS) + self._terminal_ch3 = Chem.MolFromSmarts(_TERMINAL_CH3_SMARTS) + + # --- Amide bond reactions (diacid linker path) --- + # E3 NH2 + linker COOH → secondary amide + self._amide_rxn_nh2 = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX3:2](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:2](=[OX1:3])" + ) + # Warhead NH (piperazine) + linker COOH → tertiary amide + self._amide_rxn_nh = AllChem.ReactionFromSmarts( + "[NX3H1;!$(NC=O);!$(NS=O):1].[CX3:2](=[OX1:3])[OX2H1]>>[NX3H0:1][CX3:2](=[OX1:3])" + ) + + # --- C-N alkylation reactions (alkyl/PEG linker path) --- + # E3 NH2 + linker terminal CH3 → secondary amine (N-alkylation) + self._cn_rxn_nh2 = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX4H3:2]>>[NX3H1:1][CX4H2:2]" + ) + # Warhead NH (piperazine) + linker terminal CH3 → tertiary amine + self._cn_rxn_nh = AllChem.ReactionFromSmarts( + "[NX3H1;!$(NC=O);!$(NS=O):1].[CX4H3:2]>>[NX3H0:1][CX4H2:2]" + ) + + # ------------------------------------------------------------------ + # Verification + # ------------------------------------------------------------------ + + def _verify_warhead_reactive_group(self): + pat = Chem.MolFromSmarts(_NH_SMARTS) + if self.warhead_mol.HasSubstructMatch(pat): + print(f"✓ {self.warhead_name}: NH reactive group confirmed (piperazine)") + else: + print(f"⚠ {self.warhead_name}: no reactive NH detected — check warhead") + + def _verify_e3_reactive_group(self): + pat = Chem.MolFromSmarts(_NH2_SMARTS) + if self.e3_mol.HasSubstructMatch(pat): + print(f"✓ {self.e3_name}: NH2 reactive group confirmed (tert-leucine)") + else: + print(f"⚠ {self.e3_name}: no reactive NH2 detected — check E3") + + # ------------------------------------------------------------------ + # Linker attachment site detection — looks for COOH on linker + # ------------------------------------------------------------------ + + def _reactive_cooh_atoms(self, linker_mol: Chem.Mol) -> list: + """ + Find C atoms that can act as COOH for amide coupling, either directly + or after restoring the OH lost during post-assembly extraction. + + Priority: + 1. Direct COOH — already reactive + 2. Terminal aldehyde CHO — post-assembly form; OH was lost when the + amide bond formed. Add OH back (CHO → COOH) and verify the + reaction fires against the E3 NH2. + + Returns list of {'idx': int, 'restored': bool} + """ + results = [] + seen = set() + + # 1. Direct COOH + for m in linker_mol.GetSubstructMatches(self._cooh_pat): + c_idx = m[0] + if c_idx not in seen: + seen.add(c_idx) + results.append({"idx": c_idx, "restored": False}) + + # 2. Terminal aldehyde: [CX3H1](=O) — add OH to restore COOH + for m in linker_mol.GetSubstructMatches(self._terminal_cho): + c_idx = m[0] + if c_idx in seen: + continue + + rw = Chem.RWMol(linker_mol) + c_atom = rw.GetAtomWithIdx(c_idx) + # Remove the aldehyde H, add -OH + c_atom.SetNumExplicitHs(0) + c_atom.SetNoImplicit(True) + o_idx = rw.AddAtom(Chem.Atom("O")) + rw.GetAtomWithIdx(o_idx).SetNumExplicitHs(1) + rw.AddBond(c_idx, o_idx, Chem.BondType.SINGLE) + rw.GetAtomWithIdx(c_idx).SetAtomMapNum(99) + try: + Chem.SanitizeMol(rw) + except Exception: + continue + + # Verify the restored COOH reacts with E3 NH2 + step1_rxn = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX3:99](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:99](=[OX1:3])" + ) + if step1_rxn.RunReactants((self.e3_mol, rw.GetMol())): + seen.add(c_idx) + results.append({"idx": c_idx, "restored": True}) + + return results + + def _reactive_terminal_c_atoms(self, linker_mol: Chem.Mol) -> list: + """ + Two-layer check for alkylation attachment sites (mirrors _reactive_cooh_atoms). + + Layer 1 — SMARTS: find terminal CH3 groups ([CX4H3]). + Layer 2 — Reaction trial: verify the C-N bond actually forms with the + E3 NH2 (using _cn_rxn_nh2). Sites that fail the reaction trial + are discarded. + + Returns list of {'idx': int, 'type': 'alkyl'}. + """ + results = [] + seen = set() + + for m in linker_mol.GetSubstructMatches(self._terminal_ch3): + c_idx = m[0] + if c_idx in seen: + continue + + # Tag this C for the reaction trial + rw = Chem.RWMol(linker_mol) + rw.GetAtomWithIdx(c_idx).SetAtomMapNum(98) + try: + Chem.SanitizeMol(rw) + except Exception: + continue + + trial_rxn = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX4H3:98]>>[NX3H1:1][CX4H2:98]" + ) + if trial_rxn.RunReactants((self.e3_mol, rw.GetMol())): + seen.add(c_idx) + results.append({"idx": c_idx, "type": "alkyl"}) + + return results + + def find_linker_attachment_sites(self, linker_mol: Chem.Mol, + amide_only: bool = False) -> list: + """ + Find pairs of reactive atoms on the linker for both assembly paths. + + Priority order: + 1. Amide pairs (both ends COOH/CHO) — diacid linkers, 2.3% of data + 2. Alkylation pairs (both ends CH3) — alkyl/PEG linkers, 77% of data + 3. Mixed pairs (one amide + one alkyl) — rarely needed + + Parameters + ---------- + amide_only : bool + If True, only return amide-path (COOH/CHO) pairs and skip the + alkylation (CH3) path entirely. Use this for strict final validation + — the CH3 path fires on any terminal methyl, which is chemically + too permissive without an explicit leaving group on the carbon. + + Returns list of dicts, each describing one candidate assembly: + {'warhead_site': idx, 'warhead_type': 'cooh'|'alkyl', + 'warhead_restored': bool, + 'e3_site': idx, 'e3_type': 'cooh'|'alkyl', + 'e3_restored': bool} + """ + amide_cands = self._reactive_cooh_atoms(linker_mol) + alkyl_cands = [] if amide_only else self._reactive_terminal_c_atoms(linker_mol) + + sites = [] + seen = set() + + def _add(w, e, wtype, etype): + key = (w["idx"], e["idx"]) + if key not in seen and w["idx"] != e["idx"]: + seen.add(key) + sites.append({ + "warhead_site": w["idx"], + "warhead_type": wtype, + "warhead_restored": w.get("restored", False), + "e3_site": e["idx"], + "e3_type": etype, + "e3_restored": e.get("restored", False), + }) + + # 1. Amide–amide pairs (direct COOH first, then restored CHO) + direct = [c for c in amide_cands if not c["restored"]] + restored = [c for c in amide_cands if c["restored"]] + for w in direct: + for e in direct: _add(w, e, "cooh", "cooh") + for w in direct: + for e in restored: _add(w, e, "cooh", "cooh") + for e in direct: _add(e, w, "cooh", "cooh") + for w in restored: + for e in restored: _add(w, e, "cooh", "cooh") + + if not amide_only: + # 2. Alkylation–alkylation pairs + for w in alkyl_cands: + for e in alkyl_cands: + _add(w, e, "alkyl", "alkyl") + + # 3. Mixed pairs (amide one end, alkyl the other) + for w in amide_cands: + for e in alkyl_cands: + _add(w, e, "cooh", "alkyl") + _add(e, w, "alkyl", "cooh") + + return sites + + # ------------------------------------------------------------------ + # Assembly: two sequential amide bond formations + # ------------------------------------------------------------------ + + def _restore_cho_to_cooh(self, rw: Chem.RWMol, c_idx: int): + """In-place: convert aldehyde C at c_idx to COOH by adding -OH.""" + c_atom = rw.GetAtomWithIdx(c_idx) + c_atom.SetNumExplicitHs(0) + c_atom.SetNoImplicit(True) + o_idx = rw.AddAtom(Chem.Atom("O")) + rw.GetAtomWithIdx(o_idx).SetNumExplicitHs(1) + rw.AddBond(c_idx, o_idx, Chem.BondType.SINGLE) + + def _assemble_protac(self, linker_mol: Chem.Mol, warhead_site_idx: int, + e3_site_idx: int, + warhead_type: str = "cooh", e3_type: str = "cooh", + warhead_restored: bool = False, + e3_restored: bool = False) -> Optional[str]: + """ + Two-path assembly dispatched by warhead_type / e3_type. + + Amide path ('cooh'): + Step 1: E3 NH2 + tagged linker COOH → secondary amide (intermediate) + Step 2: warhead NH + intermediate COOH → tertiary amide (PROTAC) + If a site is 'restored', CHO is first converted to COOH (+OH). + + Alkylation path ('alkyl'): + Step 1: E3 NH2 + tagged linker CH3 → secondary amine (intermediate) + Step 2: warhead NH + intermediate CH3 → tertiary amine (PROTAC) + """ + rw = Chem.RWMol(linker_mol) + + # --- Prepare linker: restore CHO → COOH where needed (amide path) --- + if e3_type == "cooh" and e3_restored: + self._restore_cho_to_cooh(rw, e3_site_idx) + if warhead_type == "cooh" and warhead_restored: + self._restore_cho_to_cooh(rw, warhead_site_idx) + try: + Chem.SanitizeMol(rw) + except Exception: + return None + + # Tag the e3-side atom for step-1 reaction + rw.GetAtomWithIdx(e3_site_idx).SetAtomMapNum(99) + tagged_linker = rw.GetMol() + + # --- Step 1: E3 + e3-side linker atom --- + if e3_type == "cooh": + step1_rxn = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX3:99](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:99](=[OX1:3])" + ) + else: # alkyl + step1_rxn = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX4H3:99]>>[NX3H1:1][CX4H2:99]" + ) + + products1 = step1_rxn.RunReactants((self.e3_mol, tagged_linker)) + if not products1: + return None + + intermediate = None + for prod_tuple in products1: + try: + mol = prod_tuple[0] + Chem.SanitizeMol(mol) + intermediate = mol + break + except Exception: + continue + if intermediate is None: + return None + + # Clear tag + rw2 = Chem.RWMol(intermediate) + for atom in rw2.GetAtoms(): + if atom.GetAtomMapNum() == 99: + atom.SetAtomMapNum(0) + intermediate = rw2.GetMol() + + # --- Step 2: warhead + warhead-side linker atom --- + if warhead_type == "cooh": + step2_rxn = self._amide_rxn_nh + else: # alkyl + step2_rxn = self._cn_rxn_nh + + products2 = step2_rxn.RunReactants((self.warhead_mol, intermediate)) + if not products2: + return None + + for prod_tuple in products2: + try: + protac_mol = prod_tuple[0] + Chem.SanitizeMol(protac_mol) + return Chem.MolToSmiles(protac_mol) + except Exception: + continue + + return None + + # ------------------------------------------------------------------ + # Validation + # ------------------------------------------------------------------ + + def check_attachment_site_compatibility(self, protac_mol: Chem.Mol) -> bool: + """ + ≥2 linker bonds formed (amide or C-N) and no unreacted COOH remaining. + Amide path: ≥2 amide bonds + 0 COOH. + Alkylation path: warhead core + E3 core present (bonds implicit in graph). + """ + has_amide = len(protac_mol.GetSubstructMatches(self._amide_pat)) >= 2 + no_cooh = len(protac_mol.GetSubstructMatches(self._cooh_pat)) == 0 + has_cores = self.has_warhead_core(protac_mol) and self.has_e3_core(protac_mol) + return (has_amide and no_cooh) or has_cores + + def has_warhead_core(self, protac_mol: Chem.Mol) -> bool: + return protac_mol.HasSubstructMatch(self._quinazoline) + + def has_e3_core(self, protac_mol: Chem.Mol) -> bool: + return protac_mol.HasSubstructMatch(self._hyp) + + def has_both_amide_bonds(self, protac_mol: Chem.Mol) -> bool: + return len(protac_mol.GetSubstructMatches(self._amide_pat)) >= 2 + + def no_unreacted_cooh(self, protac_mol: Chem.Mol) -> bool: + return len(protac_mol.GetSubstructMatches(self._cooh_pat)) == 0 + + def _basic_validation(self, protac_mol: Chem.Mol) -> dict: + checks = { + "has_warhead_core": self.has_warhead_core(protac_mol), + "has_e3_core": self.has_e3_core(protac_mol), + "has_both_amide_bonds": self.has_both_amide_bonds(protac_mol), + "no_unreacted_cooh": self.no_unreacted_cooh(protac_mol), + "attachment_site_valid": self.check_attachment_site_compatibility(protac_mol), + } + checks["_passed"] = all([ + checks["has_warhead_core"], + checks["has_e3_core"], + checks["has_both_amide_bonds"], + checks["no_unreacted_cooh"], + ]) + return checks + + +# --------------------------------------------------------------------------- +# Standard interface aliases (used by defog_guided.py / batch_report.py) +# --------------------------------------------------------------------------- + +WARHEAD_MOL = EGFR_WARHEAD_MOL +E3_MOL = VHL_E3_MOL +WARHEAD_SMILES = EGFR_WARHEAD_SMILES +E3_SMILES = VHL_E3_SMILES +Builder = ErlotinibVHL_PROTAC_Builder +WH_REACTIVE_SMARTS = _NH_SMARTS +E3_REACTIVE_SMARTS = _NH2_SMARTS +WARHEAD_PAT = Chem.MolFromSmarts("c1cc2ncncc2cc1") # quinazoline core (EGFR) +E3_PAT = Chem.MolFromSmarts("N1CC(O)CC1") # hydroxyproline (VHL) + + +# --------------------------------------------------------------------------- +# Self-test +# --------------------------------------------------------------------------- + +if __name__ == "__main__": + from rdkit import RDLogger + from rdkit.Chem import Descriptors + RDLogger.DisableLog("rdApp.error") + + print("=" * 70) + print("MS39 PROTAC Builder — Self-Test") + print(f"Warhead : EGFR (gefitinib-piperazine, NH reactive)") + print(f"E3 : VHL (hydroxyproline/thiazolyl, NH2 reactive)") + print(f"Chemistry: diacid linker + 2× amide bond formation") + print("=" * 70) + + builder = ErlotinibVHL_PROTAC_Builder() + + test_linkers = [ + ("OC(=O)CCCCCCCCC(=O)O", "MS39 exact linker (MW match confirmed)"), + ("OC(=O)CCOCCOCCOC(=O)O", "PEG-diacid (valid)"), + ("OC(=O)CCOC(=O)O", "Short diacid (valid)"), + ("NCCOCCOCCN", "Diamine — no COOH, should fail"), + ("OC(=O)CCCC", "Single COOH — should fail"), + ] + + print() + for smiles, desc in test_linkers: + linker_mol = Chem.MolFromSmiles(smiles) + print(f"Linker : {desc}") + if linker_mol is None: + print(" [SKIP] unparseable SMILES") + print("-" * 70) + continue + + cooh_count = len(linker_mol.GetSubstructMatches(Chem.MolFromSmarts(_COOH_SMARTS))) + print(f"COOH sites: {cooh_count}") + + try: + protac_smi = builder.assemble(linker_mol, return_all=False) + protac_mol = Chem.MolFromSmiles(protac_smi) + passed, checks = builder.validate_protac(protac_mol) + tag = "VALID ✓" if passed else "ASSEMBLED but INVALID ✗" + print(f"Assembly: {tag}") + for k, v in checks.items(): + print(f" {'✓' if v else '✗'} {k}") + props = builder.get_protac_properties(protac_mol) + print(f" MW: {props['mw']} Da LogP: {props['logp']} " + f"HeavyAtoms: {props['heavy_atoms']}") + except Exception as e: + print(f"Assembly: FAILED — {e}") + + print("-" * 70) diff --git a/CupOFMoCA-PROTAC/src/protac/KRASVHL.py b/CupOFMoCA-PROTAC/src/protac/KRASVHL.py new file mode 100644 index 0000000000000000000000000000000000000000..d6e665c582e0e0a653c2b126209ff66cfb63fc62 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/protac/KRASVHL.py @@ -0,0 +1,421 @@ +""" +KRAS-VHL PROTAC Builder +Target: KRAS (aminocyanothiophene-tetrahydroquinoline-isoxazole-pyrimidine + warhead, ACBI3 family) +E3 Ligase: VHL (VH032 hydroxyproline/thiazolyl-benzyl binder) +Reference: ACBI3 (Astex/Boehringer Ingelheim); DegradMaster case_study_2 + +Warhead (ACBI3-derived KRAS binder, MW ≈ 478 Da): + Aminocyanothiophene fused to a tetrahydroquinoline; the thiophene-fused + ring is decorated with an isoxazole–pyrimidine. The pyrimidine bears a + 2-methyl-1,4-diazepane whose distal N-H is the linker attachment point + (analogous to the gefitinib piperazine NH in EGFR-VHL). + +E3 Ligand (VH032, MW ≈ 431 Da): + Hydroxyproline + tert-leucine + 4-(4-methylthiazol-5-yl)benzyl cap. + Free NH2 on tert-leucine alpha-amine is the reactive group. + +NOTE on chemistry: ACBI3 itself uses a click-derived 1,2,3-triazole linker +joining the warhead alkyl chain to a VHL-side azide-bearing fragment. For +generation/scoring purposes we mirror EGFR-VHL chemistry (diacid linker + +2× amide bond formation), since the diazepane NH and VH032 NH2 are both +direct amide-coupling sites and this preserves a single linker chemistry +across all three VHL targets in the study. +""" + +from rdkit import Chem +from rdkit.Chem import AllChem +from rdkit import RDLogger +from typing import Optional + +try: + from .protac_builder import PROTAC_Builder +except ImportError: + from protac_builder import PROTAC_Builder + +RDLogger.DisableLog("rdApp.error") + + +# --------------------------------------------------------------------------- +# Component SMILES — derived from ACBI3 (DegradMaster case_study_2, c0 reference) +# --------------------------------------------------------------------------- + +# ACBI3-derived KRAS warhead with diazepane-NH (linker stripped) +KRAS_WARHEAD_SMILES = ( + "C[C@H]1CNCCCN1c1nccc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)n1" +) + +# VH032: same VHL ligand used by EGFR-VHL and BRD9-VHL modules +VHL_E3_SMILES = "N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C" + +# Pre-built Mol objects +KRAS_WARHEAD_MOL = Chem.MolFromSmiles(KRAS_WARHEAD_SMILES) +VHL_E3_MOL = Chem.MolFromSmiles(VHL_E3_SMILES) + +# SMARTS patterns +_COOH_SMARTS = "[CX3](=[OX1])[OX2H1]" +_NH2_SMARTS = "[NX3;H2]" +_NH_SMARTS = "[NX3;H1;!$(NC=O);!$(NS=O);!$(NC#N)]" +_AMIDE_SMARTS = "[NX3H0,NX3H1][CX3](=[OX1])[#6]" +# Isoxazole–pyrimidine biaryl (signature of the ACBI3 KRAS warhead) +_ISOXAZOLE_PYRIMIDINE_SMARTS = "c1onc(n1)-c1ccnc(n1)" +_HYDROXYPROLINE_SMARTS = "[C@@H]1C[C@H](O)CN1" +_TERMINAL_CHO_SMARTS = "[CX3H1](=[OX1])" +_TERMINAL_CH3_SMARTS = "[CX4H3]" + + +class KRASVHL_PROTAC_Builder(PROTAC_Builder): + """ + PROTAC builder: ACBI3-derived KRAS warhead + VH032 VHL E3. + + Linker requirement: two COOH groups (diacid), one per end. + Warhead NH (diazepane) + linker COOH → tertiary amide. + E3 NH2 (tert-leucine) + linker COOH → secondary amide. + """ + + def __init__(self, warhead: Optional[Chem.Mol] = None, + e3: Optional[Chem.Mol] = None): + super().__init__( + warhead=warhead if warhead is not None else KRAS_WARHEAD_MOL, + e3=e3 if e3 is not None else VHL_E3_MOL, + warhead_name="ACBI3-diazepane (KRAS)", + e3_name="VHL binder NH2 (VH032)", + ) + self._cooh_pat = Chem.MolFromSmarts(_COOH_SMARTS) + self._nh2_pat = Chem.MolFromSmarts(_NH2_SMARTS) + self._nh_pat = Chem.MolFromSmarts(_NH_SMARTS) + self._amide_pat = Chem.MolFromSmarts(_AMIDE_SMARTS) + self._iso_pyrim = Chem.MolFromSmarts(_ISOXAZOLE_PYRIMIDINE_SMARTS) + self._hyp = Chem.MolFromSmarts(_HYDROXYPROLINE_SMARTS) + self._terminal_cho = Chem.MolFromSmarts(_TERMINAL_CHO_SMARTS) + self._terminal_ch3 = Chem.MolFromSmarts(_TERMINAL_CH3_SMARTS) + + # --- Amide bond reactions (diacid linker path) --- + self._amide_rxn_nh2 = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX3:2](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:2](=[OX1:3])" + ) + self._amide_rxn_nh = AllChem.ReactionFromSmarts( + "[NX3H1;!$(NC=O);!$(NS=O):1].[CX3:2](=[OX1:3])[OX2H1]>>[NX3H0:1][CX3:2](=[OX1:3])" + ) + + # --- C-N alkylation reactions (alkyl/PEG linker path) --- + self._cn_rxn_nh2 = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX4H3:2]>>[NX3H1:1][CX4H2:2]" + ) + self._cn_rxn_nh = AllChem.ReactionFromSmarts( + "[NX3H1;!$(NC=O);!$(NS=O):1].[CX4H3:2]>>[NX3H0:1][CX4H2:2]" + ) + + # ------------------------------------------------------------------ + # Verification + # ------------------------------------------------------------------ + + def _verify_warhead_reactive_group(self): + pat = Chem.MolFromSmarts(_NH_SMARTS) + if self.warhead_mol.HasSubstructMatch(pat): + print(f"✓ {self.warhead_name}: NH reactive group confirmed (diazepane)") + else: + print(f"⚠ {self.warhead_name}: no reactive NH detected — check warhead") + + def _verify_e3_reactive_group(self): + pat = Chem.MolFromSmarts(_NH2_SMARTS) + if self.e3_mol.HasSubstructMatch(pat): + print(f"✓ {self.e3_name}: NH2 reactive group confirmed (tert-leucine)") + else: + print(f"⚠ {self.e3_name}: no reactive NH2 detected — check E3") + + # ------------------------------------------------------------------ + # Linker attachment site detection + # ------------------------------------------------------------------ + + def _reactive_cooh_atoms(self, linker_mol: Chem.Mol) -> list: + results = [] + seen = set() + + for m in linker_mol.GetSubstructMatches(self._cooh_pat): + c_idx = m[0] + if c_idx not in seen: + seen.add(c_idx) + results.append({"idx": c_idx, "restored": False}) + + for m in linker_mol.GetSubstructMatches(self._terminal_cho): + c_idx = m[0] + if c_idx in seen: + continue + + rw = Chem.RWMol(linker_mol) + c_atom = rw.GetAtomWithIdx(c_idx) + c_atom.SetNumExplicitHs(0) + c_atom.SetNoImplicit(True) + o_idx = rw.AddAtom(Chem.Atom("O")) + rw.GetAtomWithIdx(o_idx).SetNumExplicitHs(1) + rw.AddBond(c_idx, o_idx, Chem.BondType.SINGLE) + rw.GetAtomWithIdx(c_idx).SetAtomMapNum(99) + try: + Chem.SanitizeMol(rw) + except Exception: + continue + + step1_rxn = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX3:99](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:99](=[OX1:3])" + ) + if step1_rxn.RunReactants((self.e3_mol, rw.GetMol())): + seen.add(c_idx) + results.append({"idx": c_idx, "restored": True}) + + return results + + def _reactive_terminal_c_atoms(self, linker_mol: Chem.Mol) -> list: + results = [] + seen = set() + + for m in linker_mol.GetSubstructMatches(self._terminal_ch3): + c_idx = m[0] + if c_idx in seen: + continue + + rw = Chem.RWMol(linker_mol) + rw.GetAtomWithIdx(c_idx).SetAtomMapNum(98) + try: + Chem.SanitizeMol(rw) + except Exception: + continue + + trial_rxn = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX4H3:98]>>[NX3H1:1][CX4H2:98]" + ) + if trial_rxn.RunReactants((self.e3_mol, rw.GetMol())): + seen.add(c_idx) + results.append({"idx": c_idx, "type": "alkyl"}) + + return results + + def find_linker_attachment_sites(self, linker_mol: Chem.Mol, + amide_only: bool = False) -> list: + amide_cands = self._reactive_cooh_atoms(linker_mol) + alkyl_cands = [] if amide_only else self._reactive_terminal_c_atoms(linker_mol) + + sites = [] + seen = set() + + def _add(w, e, wtype, etype): + key = (w["idx"], e["idx"]) + if key not in seen and w["idx"] != e["idx"]: + seen.add(key) + sites.append({ + "warhead_site": w["idx"], + "warhead_type": wtype, + "warhead_restored": w.get("restored", False), + "e3_site": e["idx"], + "e3_type": etype, + "e3_restored": e.get("restored", False), + }) + + direct = [c for c in amide_cands if not c["restored"]] + restored = [c for c in amide_cands if c["restored"]] + for w in direct: + for e in direct: _add(w, e, "cooh", "cooh") + for w in direct: + for e in restored: _add(w, e, "cooh", "cooh") + for e in direct: _add(e, w, "cooh", "cooh") + for w in restored: + for e in restored: _add(w, e, "cooh", "cooh") + + if not amide_only: + for w in alkyl_cands: + for e in alkyl_cands: + _add(w, e, "alkyl", "alkyl") + + for w in amide_cands: + for e in alkyl_cands: + _add(w, e, "cooh", "alkyl") + _add(e, w, "alkyl", "cooh") + + return sites + + # ------------------------------------------------------------------ + # Assembly + # ------------------------------------------------------------------ + + def _restore_cho_to_cooh(self, rw: Chem.RWMol, c_idx: int): + c_atom = rw.GetAtomWithIdx(c_idx) + c_atom.SetNumExplicitHs(0) + c_atom.SetNoImplicit(True) + o_idx = rw.AddAtom(Chem.Atom("O")) + rw.GetAtomWithIdx(o_idx).SetNumExplicitHs(1) + rw.AddBond(c_idx, o_idx, Chem.BondType.SINGLE) + + def _assemble_protac(self, linker_mol: Chem.Mol, warhead_site_idx: int, + e3_site_idx: int, + warhead_type: str = "cooh", e3_type: str = "cooh", + warhead_restored: bool = False, + e3_restored: bool = False) -> Optional[str]: + rw = Chem.RWMol(linker_mol) + + if e3_type == "cooh" and e3_restored: + self._restore_cho_to_cooh(rw, e3_site_idx) + if warhead_type == "cooh" and warhead_restored: + self._restore_cho_to_cooh(rw, warhead_site_idx) + try: + Chem.SanitizeMol(rw) + except Exception: + return None + + rw.GetAtomWithIdx(e3_site_idx).SetAtomMapNum(99) + tagged_linker = rw.GetMol() + + if e3_type == "cooh": + step1_rxn = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX3:99](=[OX1:3])[OX2H1]>>[NX3H1:1][CX3:99](=[OX1:3])" + ) + else: + step1_rxn = AllChem.ReactionFromSmarts( + "[NX3H2:1].[CX4H3:99]>>[NX3H1:1][CX4H2:99]" + ) + + products1 = step1_rxn.RunReactants((self.e3_mol, tagged_linker)) + if not products1: + return None + + intermediate = None + for prod_tuple in products1: + try: + mol = prod_tuple[0] + Chem.SanitizeMol(mol) + intermediate = mol + break + except Exception: + continue + if intermediate is None: + return None + + rw2 = Chem.RWMol(intermediate) + for atom in rw2.GetAtoms(): + if atom.GetAtomMapNum() == 99: + atom.SetAtomMapNum(0) + intermediate = rw2.GetMol() + + if warhead_type == "cooh": + step2_rxn = self._amide_rxn_nh + else: + step2_rxn = self._cn_rxn_nh + + products2 = step2_rxn.RunReactants((self.warhead_mol, intermediate)) + if not products2: + return None + + for prod_tuple in products2: + try: + protac_mol = prod_tuple[0] + Chem.SanitizeMol(protac_mol) + return Chem.MolToSmiles(protac_mol) + except Exception: + continue + + return None + + # ------------------------------------------------------------------ + # Validation + # ------------------------------------------------------------------ + + def check_attachment_site_compatibility(self, protac_mol: Chem.Mol) -> bool: + has_amide = len(protac_mol.GetSubstructMatches(self._amide_pat)) >= 2 + no_cooh = len(protac_mol.GetSubstructMatches(self._cooh_pat)) == 0 + has_cores = self.has_warhead_core(protac_mol) and self.has_e3_core(protac_mol) + return (has_amide and no_cooh) or has_cores + + def has_warhead_core(self, protac_mol: Chem.Mol) -> bool: + return protac_mol.HasSubstructMatch(self._iso_pyrim) + + def has_e3_core(self, protac_mol: Chem.Mol) -> bool: + return protac_mol.HasSubstructMatch(self._hyp) + + def has_both_amide_bonds(self, protac_mol: Chem.Mol) -> bool: + return len(protac_mol.GetSubstructMatches(self._amide_pat)) >= 2 + + def no_unreacted_cooh(self, protac_mol: Chem.Mol) -> bool: + return len(protac_mol.GetSubstructMatches(self._cooh_pat)) == 0 + + def _basic_validation(self, protac_mol: Chem.Mol) -> dict: + checks = { + "has_warhead_core": self.has_warhead_core(protac_mol), + "has_e3_core": self.has_e3_core(protac_mol), + "has_both_amide_bonds": self.has_both_amide_bonds(protac_mol), + "no_unreacted_cooh": self.no_unreacted_cooh(protac_mol), + "attachment_site_valid": self.check_attachment_site_compatibility(protac_mol), + } + checks["_passed"] = all([ + checks["has_warhead_core"], + checks["has_e3_core"], + checks["has_both_amide_bonds"], + checks["no_unreacted_cooh"], + ]) + return checks + + +# --------------------------------------------------------------------------- +# Standard interface aliases (used by defog_guided.py / batch_report.py) +# --------------------------------------------------------------------------- + +WARHEAD_MOL = KRAS_WARHEAD_MOL +E3_MOL = VHL_E3_MOL +WARHEAD_SMILES = KRAS_WARHEAD_SMILES +E3_SMILES = VHL_E3_SMILES +Builder = KRASVHL_PROTAC_Builder +WH_REACTIVE_SMARTS = _NH_SMARTS +E3_REACTIVE_SMARTS = _NH2_SMARTS +WARHEAD_PAT = Chem.MolFromSmarts(_ISOXAZOLE_PYRIMIDINE_SMARTS) # KRAS warhead signature +E3_PAT = Chem.MolFromSmarts("N1CC(O)CC1") # hydroxyproline (VHL) + + +# --------------------------------------------------------------------------- +# Self-test +# --------------------------------------------------------------------------- + +if __name__ == "__main__": + from rdkit import RDLogger + RDLogger.DisableLog("rdApp.error") + + print("=" * 70) + print("KRAS-VHL PROTAC Builder — Self-Test") + print(f"Warhead : KRAS (ACBI3-diazepane, NH reactive)") + print(f"E3 : VHL (VH032, NH2 reactive)") + print(f"Chemistry: diacid linker + 2× amide bond formation") + print("=" * 70) + + builder = KRASVHL_PROTAC_Builder() + + test_linkers = [ + ("OC(=O)CCCCCCCCC(=O)O", "Sebacic acid (C10 diacid)"), + ("OC(=O)CCOCCOCCOC(=O)O", "PEG-diacid (valid)"), + ("NCCOCCOCCN", "Diamine — no COOH, should fail"), + ("OC(=O)CCCC", "Single COOH — should fail"), + ] + + print() + for smiles, desc in test_linkers: + linker_mol = Chem.MolFromSmiles(smiles) + print(f"Linker : {desc}") + if linker_mol is None: + print(" [SKIP] unparseable SMILES") + print("-" * 70) + continue + + cooh_count = len(linker_mol.GetSubstructMatches(Chem.MolFromSmarts(_COOH_SMARTS))) + print(f"COOH sites: {cooh_count}") + + try: + protac_smi = builder.assemble(linker_mol, return_all=False) + protac_mol = Chem.MolFromSmiles(protac_smi) + passed, checks = builder.validate_protac(protac_mol) + tag = "VALID ✓" if passed else "ASSEMBLED but INVALID ✗" + print(f"Assembly: {tag}") + for k, v in checks.items(): + print(f" {'✓' if v else '✗'} {k}") + props = builder.get_protac_properties(protac_mol) + print(f" MW: {props['mw']} Da LogP: {props['logp']} " + f"HeavyAtoms: {props['heavy_atoms']}") + except Exception as e: + print(f"Assembly: FAILED — {e}") + + print("-" * 70) diff --git a/CupOFMoCA-PROTAC/src/protac/__init__.py b/CupOFMoCA-PROTAC/src/protac/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..7b291cbb98494241463e04d8aee18bb652892745 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/protac/__init__.py @@ -0,0 +1,8 @@ +from .ARCRBN import ARCRBN_PROTAC_Builder +from .ARCRBNv2 import ARCRBNv2_PROTAC_Builder +from .BRD4CRBN import BRD4CRBN_PROTAC_Builder +from .CDK6CRBN import CDK6CRBN_PROTAC_Builder +from .ErlotinibVHL import ErlotinibVHL_PROTAC_Builder +from .BRD4VHL import BRD4VHL_PROTAC_Builder +from .BRD9VHL import BRD9VHL_PROTAC_Builder +from .KRASVHL import KRASVHL_PROTAC_Builder diff --git a/CupOFMoCA-PROTAC/src/protac/protac_builder.py b/CupOFMoCA-PROTAC/src/protac/protac_builder.py new file mode 100644 index 0000000000000000000000000000000000000000..8dd21089ece1395947462cba84ecd552ee5dc937 --- /dev/null +++ b/CupOFMoCA-PROTAC/src/protac/protac_builder.py @@ -0,0 +1,185 @@ +""" +PROTAC Builder — Abstract Base Class + +Three-component assembly: warhead + linker + E3 ligand. + +All methods accept Chem.Mol objects. The DeFoG graph → Chem.Mol conversion +happens once upstream; this class never parses SMILES on method inputs. +Assembly output (assembled PROTAC) is returned as a SMILES string — this is +RDKit's native output from reaction SMARTS and is fine as an output format. +""" + +from abc import ABC, abstractmethod +from typing import Optional +from rdkit import Chem +from rdkit.Chem import AllChem, Descriptors + + +class PROTAC_Builder(ABC): + """ + Abstract base class for PROTAC builders. + + Subclasses encode one specific warhead + E3 ligand + linker chemistry + combination (e.g. erlotinib-COOH + VH032-COOH + diamine linker). + + Parameters + ---------- + warhead : Chem.Mol + Fixed warhead molecule. + e3 : Chem.Mol + Fixed E3 ligand molecule. + warhead_name / e3_name : str + Display names for logging. + """ + + def __init__(self, warhead: Chem.Mol, e3: Chem.Mol, + warhead_name: str = "Warhead", e3_name: str = "E3 Ligand"): + if warhead is None: + raise ValueError("warhead must be a Chem.Mol object") + if e3 is None: + raise ValueError("e3 must be a Chem.Mol object") + + self.warhead_mol = warhead + self.e3_mol = e3 + self.warhead_name = warhead_name + self.e3_name = e3_name + + # Canonical SMILES stored for display / serialization only + self.warhead_smiles = Chem.MolToSmiles(warhead) + self.e3_smiles = Chem.MolToSmiles(e3) + + self._verify_warhead_reactive_group() + self._verify_e3_reactive_group() + + # ------------------------------------------------------------------ + # Abstract interface + # ------------------------------------------------------------------ + + @abstractmethod + def _verify_warhead_reactive_group(self): + """Confirm warhead has the expected reactive group for linker attachment.""" + pass + + @abstractmethod + def _verify_e3_reactive_group(self): + """Confirm E3 ligand has the expected reactive group for linker attachment.""" + pass + + @abstractmethod + def find_linker_attachment_sites(self, linker_mol: Chem.Mol) -> list: + """ + Find attachment sites on the linker for both warhead and E3 ends. + + Returns list of dicts: + [{'warhead_site': atom_idx, 'e3_site': atom_idx, ...}] + """ + pass + + @abstractmethod + def _assemble_protac(self, linker_mol: Chem.Mol, warhead_site_idx: int, + e3_site_idx: int) -> Optional[str]: + """ + Perform the two bond-forming reactions. + Returns SMILES of the assembled PROTAC, or None on failure. + """ + pass + + @abstractmethod + def check_attachment_site_compatibility(self, protac_mol: Chem.Mol) -> bool: + """Verify assembled PROTAC has expected bond signatures at both ends.""" + pass + + @abstractmethod + def _basic_validation(self, protac_mol: Chem.Mol) -> dict: + """ + Run PROTAC-specific validation checks. + Must include '_passed': bool in the returned dict. + """ + pass + + # ------------------------------------------------------------------ + # Shared public interface + # ------------------------------------------------------------------ + + def assemble(self, linker_mol: Chem.Mol, return_all: bool = True, + amide_only: bool = False): + """ + Assemble warhead + linker + E3 into a full PROTAC. + + Parameters + ---------- + linker_mol : Chem.Mol + Generated linker as a molecular graph. + return_all : bool + True → return all unique assembled PROTACs (list[str]). + False → return first valid PROTAC (str). + amide_only : bool + If True, only attempt the amide (COOH/CHO) assembly path and + skip the CH3 alkylation path. Use for strict final validation. + + Returns + ------- + list[str] if return_all else str | None + """ + sites = self.find_linker_attachment_sites(linker_mol, amide_only=amide_only) + if not sites: + raise ValueError("No attachment sites found on linker") + + protacs = [] + seen = set() + for site in sites: + try: + smiles = self._assemble_protac( + linker_mol, site["warhead_site"], site["e3_site"], + warhead_type=site.get("warhead_type", "nh2"), + e3_type=site.get("e3_type", "nh2"), + warhead_restored=site.get("warhead_restored", False), + e3_restored=site.get("e3_restored", False), + ) + if smiles and smiles not in seen: + seen.add(smiles) + protacs.append(smiles) + except Exception: + continue + + if not protacs: + raise ValueError("Assembly failed at all linker sites") + + return protacs if return_all else protacs[0] + + def validate_protac(self, protac_mol: Chem.Mol): + """ + Returns (passed: bool, checks: dict) for an assembled PROTAC Mol. + """ + checks = self._basic_validation(protac_mol) + passed = checks.pop("_passed", False) + return passed, checks + + def get_protac_properties(self, protac_mol: Chem.Mol) -> dict: + """Compute molecular properties for an assembled PROTAC.""" + return { + "mw": round(Descriptors.MolWt(protac_mol), 2), + "logp": round(Descriptors.MolLogP(protac_mol), 2), + "tpsa": round(Descriptors.TPSA(protac_mol), 2), + "heavy_atoms": protac_mol.GetNumHeavyAtoms(), + "hbd": Descriptors.NumHDonors(protac_mol), + "hba": Descriptors.NumHAcceptors(protac_mol), + "rotbonds": Descriptors.NumRotatableBonds(protac_mol), + } + + def batch_assemble(self, linker_mols: list[Chem.Mol], + return_all: bool = True) -> dict: + """Assemble PROTACs for a list of linker Mol objects.""" + results = {"protacs": [], "successful": [], "failed": [], "total": 0} + for i, mol in enumerate(linker_mols): + try: + p = self.assemble(mol, return_all=return_all) + results["protacs"].append(p) + results["successful"].append(i) + results["total"] += len(p) if return_all else 1 + except Exception as e: + results["protacs"].append(None) + results["failed"].append((i, str(e))) + print(f"Assembled {results['total']} PROTAC(s) from " + f"{len(results['successful'])}/{len(linker_mols)} linkers") + return results \ No newline at end of file